16023 lines
681 KiB
Plaintext
16023 lines
681 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Thu Jan 23 20:25:05 2020
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Host name : nazare090.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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Processor | x86_64
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64-bit integers | ON
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MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icc
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C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
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C++ compiler version | icpc (ICC) 18.0.3 20180410
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Static linking | ON
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVQZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 1.200
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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: N2/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: 7.00000
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Number of symmetry independent centers: 2
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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 = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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7 : 0.00000000 0.00000000 0.60000000 Isotope 1
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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* Character table
|
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|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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B2g | 1 -1 1 -1 1 -1 1 -1
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B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
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* Direct product table
|
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|
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
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B2u | B2u B1g Ag B3u B3g Au B1u B2g
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B1g | B1g B2u B3u Ag Au B3g B2g B1u
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B1u | B1u B2g B3g Au Ag B3u B2u B1g
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B2g | B2g B1u Au B3g B3u Ag B1g B2u
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B3g | B3g Au B1u B2g B2u B1g Ag B3u
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Au | Au B3g B2g B1u B1g B2u B3u Ag
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Isotopic Masses
|
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---------------
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N _1 14.003074
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N _2 14.003074
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|
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Total mass: 28.006148 amu
|
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Natural abundance: 99.261 %
|
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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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Atoms and basis sets
|
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|
--------------------
|
|||
|
|
|||
|
Number of atom types : 1
|
|||
|
Total number of atoms: 2
|
|||
|
|
|||
|
Basis set used is "cc-pVQZ" from the basis set library.
|
|||
|
|
|||
|
label atoms charge prim cont basis
|
|||
|
----------------------------------------------------------------------
|
|||
|
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
|||
|
----------------------------------------------------------------------
|
|||
|
total: 2 14.0000 166 140
|
|||
|
----------------------------------------------------------------------
|
|||
|
Cartesian basis used.
|
|||
|
(Note that d, f, ... atomic GTOs are not all normalized.)
|
|||
|
|
|||
|
Threshold for neglecting AO integrals: 1.00D-12
|
|||
|
|
|||
|
|
|||
|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.6000000000
|
|||
|
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6000000000
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
|||
|
|
|||
|
Symmetry Ag ( 1)
|
|||
|
|
|||
|
1 N z [ 3 - 6 ]/2
|
|||
|
|
|||
|
Symmetry B3u ( 2)
|
|||
|
|
|||
|
2 N x [ 1 + 4 ]/2
|
|||
|
|
|||
|
Symmetry B2u ( 3)
|
|||
|
|
|||
|
3 N y [ 2 + 5 ]/2
|
|||
|
|
|||
|
Symmetry B1u ( 5)
|
|||
|
|
|||
|
4 N z [ 3 + 6 ]/2
|
|||
|
|
|||
|
Symmetry B2g ( 6)
|
|||
|
|
|||
|
5 N x [ 1 - 4 ]/2
|
|||
|
|
|||
|
Symmetry B3g ( 7)
|
|||
|
|
|||
|
6 N y [ 2 - 5 ]/2
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
N _1 N _2
|
|||
|
------ ------
|
|||
|
N _1: 0.000000
|
|||
|
N _2: 0.635013 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
|
|||
|
between atoms 2 and 1, "N _2" and "N _1".
|
|||
|
|
|||
|
Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
|
|||
|
|
|||
|
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
|||
|
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
|||
|
@ WARNING: but "Angstrom" was not specified in .mol file
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: N _2 N _1 0.635013
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 2.823307 0.000000 1.000000 0.000000
|
|||
|
IC 2.823307 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 179002.48 MHz ( 5.970880 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 40.833333333333 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
|
|||
|
|
|||
|
|
|||
|
Symmetry Ag ( 1)
|
|||
|
|
|||
|
1 N s 1 + 2
|
|||
|
2 N s 3 + 4
|
|||
|
3 N s 5 + 6
|
|||
|
4 N s 7 + 8
|
|||
|
5 N s 9 + 10
|
|||
|
6 N pz 15 - 16
|
|||
|
7 N pz 21 - 22
|
|||
|
8 N pz 27 - 28
|
|||
|
9 N pz 33 - 34
|
|||
|
10 N dxx 35 + 36
|
|||
|
11 N dyy 41 + 42
|
|||
|
12 N dzz 45 + 46
|
|||
|
13 N dxx 47 + 48
|
|||
|
14 N dyy 53 + 54
|
|||
|
15 N dzz 57 + 58
|
|||
|
16 N dxx 59 + 60
|
|||
|
17 N dyy 65 + 66
|
|||
|
18 N dzz 69 + 70
|
|||
|
19 N fxxz 75 - 76
|
|||
|
20 N fyyz 85 - 86
|
|||
|
21 N fzzz 89 - 90
|
|||
|
22 N fxxz 95 - 96
|
|||
|
23 N fyyz 105 - 106
|
|||
|
24 N fzzz 109 - 110
|
|||
|
25 N g500 111 + 112
|
|||
|
26 N g500 117 + 118
|
|||
|
27 N g500 121 + 122
|
|||
|
28 N g500 131 + 132
|
|||
|
29 N g500 135 + 136
|
|||
|
30 N g500 139 + 140
|
|||
|
|
|||
|
|
|||
|
Symmetry B3u( 2)
|
|||
|
|
|||
|
31 N px 11 + 12
|
|||
|
32 N px 17 + 18
|
|||
|
33 N px 23 + 24
|
|||
|
34 N px 29 + 30
|
|||
|
35 N dxz 39 - 40
|
|||
|
36 N dxz 51 - 52
|
|||
|
37 N dxz 63 - 64
|
|||
|
38 N fxxx 71 + 72
|
|||
|
39 N fxyy 77 + 78
|
|||
|
40 N fxzz 81 + 82
|
|||
|
41 N fxxx 91 + 92
|
|||
|
42 N fxyy 97 + 98
|
|||
|
43 N fxzz 101 + 102
|
|||
|
44 N g500 115 - 116
|
|||
|
45 N g500 125 - 126
|
|||
|
46 N g500 129 - 130
|
|||
|
|
|||
|
|
|||
|
Symmetry B2u( 3)
|
|||
|
|
|||
|
47 N py 13 + 14
|
|||
|
48 N py 19 + 20
|
|||
|
49 N py 25 + 26
|
|||
|
50 N py 31 + 32
|
|||
|
51 N dyz 43 - 44
|
|||
|
52 N dyz 55 - 56
|
|||
|
53 N dyz 67 - 68
|
|||
|
54 N fxxy 73 + 74
|
|||
|
55 N fyyy 83 + 84
|
|||
|
56 N fyzz 87 + 88
|
|||
|
57 N fxxy 93 + 94
|
|||
|
58 N fyyy 103 + 104
|
|||
|
59 N fyzz 107 + 108
|
|||
|
60 N g500 119 - 120
|
|||
|
61 N g500 133 - 134
|
|||
|
62 N g500 137 - 138
|
|||
|
|
|||
|
|
|||
|
Symmetry B1g( 4)
|
|||
|
|
|||
|
63 N dxy 37 + 38
|
|||
|
64 N dxy 49 + 50
|
|||
|
65 N dxy 61 + 62
|
|||
|
66 N fxyz 79 - 80
|
|||
|
67 N fxyz 99 - 100
|
|||
|
68 N g500 113 + 114
|
|||
|
69 N g500 123 + 124
|
|||
|
70 N g500 127 + 128
|
|||
|
|
|||
|
|
|||
|
Symmetry B1u( 5)
|
|||
|
|
|||
|
71 N s 1 - 2
|
|||
|
72 N s 3 - 4
|
|||
|
73 N s 5 - 6
|
|||
|
74 N s 7 - 8
|
|||
|
75 N s 9 - 10
|
|||
|
76 N pz 15 + 16
|
|||
|
77 N pz 21 + 22
|
|||
|
78 N pz 27 + 28
|
|||
|
79 N pz 33 + 34
|
|||
|
80 N dxx 35 - 36
|
|||
|
81 N dyy 41 - 42
|
|||
|
82 N dzz 45 - 46
|
|||
|
83 N dxx 47 - 48
|
|||
|
84 N dyy 53 - 54
|
|||
|
85 N dzz 57 - 58
|
|||
|
86 N dxx 59 - 60
|
|||
|
87 N dyy 65 - 66
|
|||
|
88 N dzz 69 - 70
|
|||
|
89 N fxxz 75 + 76
|
|||
|
90 N fyyz 85 + 86
|
|||
|
91 N fzzz 89 + 90
|
|||
|
92 N fxxz 95 + 96
|
|||
|
93 N fyyz 105 + 106
|
|||
|
94 N fzzz 109 + 110
|
|||
|
95 N g500 111 - 112
|
|||
|
96 N g500 117 - 118
|
|||
|
97 N g500 121 - 122
|
|||
|
98 N g500 131 - 132
|
|||
|
99 N g500 135 - 136
|
|||
|
100 N g500 139 - 140
|
|||
|
|
|||
|
|
|||
|
Symmetry B2g( 6)
|
|||
|
|
|||
|
101 N px 11 - 12
|
|||
|
102 N px 17 - 18
|
|||
|
103 N px 23 - 24
|
|||
|
104 N px 29 - 30
|
|||
|
105 N dxz 39 + 40
|
|||
|
106 N dxz 51 + 52
|
|||
|
107 N dxz 63 + 64
|
|||
|
108 N fxxx 71 - 72
|
|||
|
109 N fxyy 77 - 78
|
|||
|
110 N fxzz 81 - 82
|
|||
|
111 N fxxx 91 - 92
|
|||
|
112 N fxyy 97 - 98
|
|||
|
113 N fxzz 101 - 102
|
|||
|
114 N g500 115 + 116
|
|||
|
115 N g500 125 + 126
|
|||
|
116 N g500 129 + 130
|
|||
|
|
|||
|
|
|||
|
Symmetry B3g( 7)
|
|||
|
|
|||
|
117 N py 13 - 14
|
|||
|
118 N py 19 - 20
|
|||
|
119 N py 25 - 26
|
|||
|
120 N py 31 - 32
|
|||
|
121 N dyz 43 + 44
|
|||
|
122 N dyz 55 + 56
|
|||
|
123 N dyz 67 + 68
|
|||
|
124 N fxxy 73 - 74
|
|||
|
125 N fyyy 83 - 84
|
|||
|
126 N fyzz 87 - 88
|
|||
|
127 N fxxy 93 - 94
|
|||
|
128 N fyyy 103 - 104
|
|||
|
129 N fyzz 107 - 108
|
|||
|
130 N g500 119 + 120
|
|||
|
131 N g500 133 + 134
|
|||
|
132 N g500 137 + 138
|
|||
|
|
|||
|
|
|||
|
Symmetry Au ( 8)
|
|||
|
|
|||
|
133 N dxy 37 - 38
|
|||
|
134 N dxy 49 - 50
|
|||
|
135 N dxy 61 - 62
|
|||
|
136 N fxyz 79 + 80
|
|||
|
137 N fxyz 99 + 100
|
|||
|
138 N g500 113 - 114
|
|||
|
139 N g500 123 - 124
|
|||
|
140 N g500 127 - 128
|
|||
|
|
|||
|
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
|||
|
|
|||
|
Symmetries of magnetic field: B3g(7) B2g(6) B1g(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
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
All dipole components are zero by symmetry
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
|
|||
|
HERMIT - Megabytes written: 71.348
|
|||
|
|
|||
|
Time used in TWOINT is 2.59 seconds
|
|||
|
Total CPU time used in HERMIT: 2.80 seconds
|
|||
|
Total wall time used in HERMIT: 0.71 seconds
|
|||
|
|
|||
|
|
|||
|
.----------------------------------.
|
|||
|
| End of Integral Section (HERMIT) |
|
|||
|
`----------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.--------------------------------------------.
|
|||
|
| Starting in Wave Function Section (SIRIUS) |
|
|||
|
`--------------------------------------------'
|
|||
|
|
|||
|
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
|||
|
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
|||
|
|
|||
|
*** Output from Huckel module :
|
|||
|
|
|||
|
Using EWMO model: F
|
|||
|
Using EHT model: T
|
|||
|
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 1
|
|||
|
-16.032202 -1.436951 -0.278945
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 2
|
|||
|
-0.759266
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 3
|
|||
|
-0.759266
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 5
|
|||
|
-15.709342 -0.763973 -0.056188
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 6
|
|||
|
-0.258134
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 7
|
|||
|
-0.258134
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 23 20:25:07 2020
|
|||
|
Host name : nazare090.cluster
|
|||
|
|
|||
|
Title lines from ".mol" input file:
|
|||
|
N2/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 EHT " input option
|
|||
|
|
|||
|
Wave function specification
|
|||
|
============================
|
|||
|
|
|||
|
For the specification of the Coupled Cluster: see later.
|
|||
|
|
|||
|
@ Wave function type --- CC ---
|
|||
|
@ Number of closed shell electrons 14
|
|||
|
@ Number of electrons in active shells 0
|
|||
|
@ Total charge of the molecule 0
|
|||
|
|
|||
|
@ Spin multiplicity and 2 M_S 1 0
|
|||
|
@ Total number of symmetries 8 (point group: D2h)
|
|||
|
@ Reference state symmetry 1 (irrep name : Ag )
|
|||
|
|
|||
|
Orbital specifications
|
|||
|
======================
|
|||
|
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
|||
|
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
|||
|
--- | --- --- --- --- --- --- --- ---
|
|||
|
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
|
|||
|
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 7 | 3 1 1 0 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
|
|||
|
-Excitation energies calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***********************************************
|
|||
|
***** DIIS acceleration of SCF iterations *****
|
|||
|
***********************************************
|
|||
|
|
|||
|
C1-DIIS algorithm; max error vectors = 8
|
|||
|
|
|||
|
Automatic occupation of symmetries with 14 electrons.
|
|||
|
|
|||
|
Iter Total energy Error norm Delta(E) SCF occupation
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
|
|||
|
Calculating AOSUPINT
|
|||
|
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
|||
|
Threshold for discarding integrals : 1.00D-12 )
|
|||
|
CPU time used in FORMSUP is 0.24 seconds
|
|||
|
WALL time used in FORMSUP is 0.24 seconds
|
|||
|
@ 1 -105.836624322 6.88D+00 -1.06D+02 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.944354
|
|||
|
@ MULPOP N _1 0.00; N _2 0.00;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -106.854841521 2.02D+00 -1.02D+00 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.890974
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -106.955155727 2.41D-01 -1.00D-01 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.914627
|
|||
|
@ MULPOP N _1 0.00; N _2 0.00;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -106.960026365 6.87D-02 -4.87D-03 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.914344
|
|||
|
@ MULPOP N _1 0.00; N _2 0.00;
|
|||
|
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -106.960470009 7.05D-03 -4.44D-04 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.914542
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -106.960475229 1.22D-03 -5.22D-06 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.914572
|
|||
|
@ MULPOP N _1 0.00; N _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -106.960475344 1.02D-04 -1.15D-07 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.914565
|
|||
|
@ MULPOP N _1 0.00; N _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -106.960475345 1.19D-05 -9.08D-10 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.914566
|
|||
|
@ MULPOP N _1 0.00; N _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -106.960475345 1.19D-06 -1.54D-11 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.914566
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 10 -106.960475345 2.66D-07 -1.42D-13 3 1 1 0 2 0 0 0
|
|||
|
|
|||
|
@ *** DIIS converged in 10 iterations !
|
|||
|
@ Converged SCF energy, gradient: -106.960475344645 2.66D-07
|
|||
|
- total time used in SIRFCK : 0.00 seconds
|
|||
|
|
|||
|
|
|||
|
*** SCF orbital energy analysis ***
|
|||
|
|
|||
|
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
|||
|
|
|||
|
Number of electrons : 14
|
|||
|
Orbital occupations : 3 1 1 0 2 0 0 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 Ag -15.68572432 -1.60887868 -0.65798773 0.29837125 0.39240833
|
|||
|
0.79231881 1.08250855 1.19023208 1.81459616 2.53644828
|
|||
|
2.70993264 3.03954423 3.22395226 3.61191638 5.26483353
|
|||
|
6.49882150 6.71259663 7.13755429 8.03503983 8.52797892
|
|||
|
9.13449497 10.10486029 10.14932151
|
|||
|
|
|||
|
2 B3u -0.95475974 0.30230292 1.13538767 1.22303937 2.47671570
|
|||
|
2.71626670 3.00856054 4.40753789 7.10431240 7.36222708
|
|||
|
8.59566002 8.63517889 9.27265413 12.56896885 15.19132004
|
|||
|
26.35028504
|
|||
|
|
|||
|
3 B2u -0.95475974 0.30230292 1.13538767 1.22303937 2.47671570
|
|||
|
2.71626670 3.00856054 4.40753789 7.10431240 7.36222708
|
|||
|
8.59566002 8.63517889 9.27265413 12.56896885 15.19132004
|
|||
|
26.35028504
|
|||
|
|
|||
|
4 B1g 0.79231881 2.53644828 3.22395226 6.71259663 7.13755429
|
|||
|
8.52797892 10.10486029 10.77425097
|
|||
|
|
|||
|
5 B1u -15.50143667 -0.59497180 0.27690636 0.60937766 1.00852243
|
|||
|
1.17125084 1.41640384 2.18958395 2.62267895 2.81981140
|
|||
|
3.59869856 4.03249876 4.41699384 4.73523517 6.56314634
|
|||
|
7.72971808 7.86775712 7.98122975 8.21929427 10.07598032
|
|||
|
10.10192951 13.48137571
|
|||
|
|
|||
|
6 B2g 0.33215211 0.72929306 1.43918105 2.27680082 3.17472348
|
|||
|
3.21878188 3.85203857 5.90567516 8.23883607 8.57525706
|
|||
|
9.03676325 10.83604930 11.12580425 14.61167635 19.34163403
|
|||
|
29.66323512
|
|||
|
|
|||
|
7 B3g 0.33215211 0.72929306 1.43918105 2.27680082 3.17472348
|
|||
|
3.21878188 3.85203857 5.90567516 8.23883607 8.57525706
|
|||
|
9.03676325 10.83604930 11.12580425 14.61167635 19.34163403
|
|||
|
29.66323512
|
|||
|
|
|||
|
8 Au 1.17125084 2.81981140 4.73523517 7.86775712 7.98122975
|
|||
|
10.10192951 14.22909251 16.73655439
|
|||
|
|
|||
|
E(LUMO) : 0.27690636 au (symmetry 5)
|
|||
|
- E(HOMO) : -0.59497180 au (symmetry 5)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.87187816 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.645 0.343
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -106.960475344645
|
|||
|
@ Nuclear repulsion: 40.833333333333
|
|||
|
@ Electronic energy: -147.793808677978
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000266448
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 23 20:25:07 2020
|
|||
|
Host name : nazare090.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 23Jan20 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (Ag )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 N :s 0.7055 -0.0199 0.0006 -0.0817 0.0227 -0.0000 0.0745
|
|||
|
2 N :s 0.0346 0.9310 0.0065 -0.1455 -0.0276 -0.0000 0.5746
|
|||
|
3 N :s 0.0110 -0.0579 0.0130 0.5668 -0.8875 0.0000 -2.4786
|
|||
|
4 N :s -0.0111 -0.2851 0.1829 -0.6080 -1.0544 0.0000 -2.8753
|
|||
|
5 N :s -0.0089 -0.2309 0.2619 -2.8900 1.2276 -0.0000 1.9116
|
|||
|
6 N :pz -0.0504 -0.6851 0.9526 0.2649 0.1703 0.0000 -0.3483
|
|||
|
7 N :pz 0.0186 0.0578 -0.0554 0.0353 0.0099 -0.0000 0.7536
|
|||
|
8 N :pz 0.0165 0.3137 -0.2624 -0.3722 -1.1880 0.0000 -6.0358
|
|||
|
9 N :pz 0.0125 0.1596 -0.1272 -0.6219 -3.0790 0.0000 -3.1161
|
|||
|
10 N :dxx -0.0030 -0.0027 0.0065 0.0293 -0.0123 -0.0885 -0.0408
|
|||
|
11 N :dyy -0.0030 -0.0027 0.0065 0.0293 -0.0123 0.0885 -0.0408
|
|||
|
12 N :dzz 0.0071 0.0134 -0.0189 0.0014 0.0018 0.0000 0.0099
|
|||
|
13 N :dxx 0.0026 -0.0016 -0.0013 0.0703 -0.0339 0.3968 -0.0893
|
|||
|
14 N :dyy 0.0026 -0.0016 -0.0013 0.0703 -0.0339 -0.3968 -0.0893
|
|||
|
15 N :dzz -0.0323 -0.0131 0.0413 0.2770 -0.0426 -0.0000 0.1721
|
|||
|
16 N :dxx -0.0008 0.0001 -0.0070 0.4924 -0.4540 -0.3052 -1.0559
|
|||
|
17 N :dyy -0.0008 0.0001 -0.0070 0.4924 -0.4540 0.3052 -1.0559
|
|||
|
18 N :dzz -0.0008 -0.0026 -0.0089 0.9021 0.4420 -0.0000 1.9210
|
|||
|
19 N :fxxz 0.0008 -0.0008 -0.0027 -0.0110 -0.0029 0.0027 0.0057
|
|||
|
20 N :fyyz 0.0008 -0.0008 -0.0027 -0.0110 -0.0029 -0.0027 0.0057
|
|||
|
21 N :fzzz 0.0004 -0.0023 0.0006 -0.0224 -0.0025 0.0000 -0.0159
|
|||
|
22 N :fxxz 0.0013 -0.0093 0.0051 -0.0200 0.0326 0.0037 0.3520
|
|||
|
23 N :fyyz 0.0013 -0.0093 0.0051 -0.0200 0.0326 -0.0037 0.3520
|
|||
|
24 N :fzzz 0.0028 -0.0084 0.0042 -0.0676 -0.0649 -0.0000 0.0463
|
|||
|
25 N :g500 -0.0004 -0.0001 0.0005 0.0085 -0.0073 -0.0378 -0.0180
|
|||
|
26 N :g500 -0.0009 -0.0001 0.0010 0.0170 -0.0147 -0.0000 -0.0359
|
|||
|
27 N :g500 0.0023 0.0021 -0.0038 -0.0003 -0.0016 -0.0439 -0.0151
|
|||
|
28 N :g500 -0.0004 -0.0001 0.0005 0.0085 -0.0073 0.0378 -0.0180
|
|||
|
29 N :g500 0.0023 0.0021 -0.0038 -0.0003 -0.0016 0.0439 -0.0151
|
|||
|
30 N :g500 0.0027 0.0023 -0.0050 -0.0017 0.0089 0.0000 0.0174
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13
|
|||
|
1 N :s 0.1704 -0.1624 0.0000 -0.0670 -0.3429 -0.0000
|
|||
|
2 N :s 1.0444 -0.5827 0.0000 0.2151 -0.8701 -0.0000
|
|||
|
3 N :s -0.9254 3.6915 -0.0000 3.9938 2.4294 0.0000
|
|||
|
4 N :s 5.4002 11.9977 -0.0000 -10.1806 -5.3103 0.0000
|
|||
|
5 N :s 2.9707 -0.5883 0.0000 -2.2886 -2.0147 0.0000
|
|||
|
6 N :pz 0.5070 -0.2931 -0.0000 -0.4654 0.4257 -0.0000
|
|||
|
7 N :pz -1.0349 -6.8438 0.0000 4.4365 -1.4953 -0.0000
|
|||
|
8 N :pz 5.4797 33.9756 -0.0000 -14.9911 5.6398 0.0000
|
|||
|
9 N :pz 0.7661 2.0677 -0.0000 1.3844 -0.6600 0.0000
|
|||
|
10 N :dxx -0.0550 0.0240 0.1904 0.0758 0.1288 -0.0589
|
|||
|
11 N :dyy -0.0550 0.0240 -0.1904 0.0758 0.1288 0.0589
|
|||
|
12 N :dzz 0.0136 0.2747 -0.0000 -0.1770 0.0975 -0.0000
|
|||
|
13 N :dxx -0.1861 -0.0949 -1.2744 0.4014 0.3085 0.5405
|
|||
|
14 N :dyy -0.1861 -0.0949 1.2744 0.4014 0.3085 -0.5405
|
|||
|
15 N :dzz -0.9836 -2.8473 0.0000 2.4852 0.5982 -0.0000
|
|||
|
16 N :dxx -0.8418 0.8107 0.2648 1.0748 0.9016 -0.0951
|
|||
|
17 N :dyy -0.8418 0.8107 -0.2648 1.0748 0.9016 0.0951
|
|||
|
18 N :dzz -2.7463 -5.8040 0.0000 1.8695 1.1338 -0.0000
|
|||
|
19 N :fxxz 0.0104 -0.0624 -0.0047 0.0472 -0.0734 -0.0431
|
|||
|
20 N :fyyz 0.0104 -0.0624 0.0047 0.0472 -0.0734 0.0431
|
|||
|
21 N :fzzz 0.0700 0.1414 -0.0000 -0.1057 -0.0850 -0.0000
|
|||
|
22 N :fxxz -0.3063 -2.6335 0.0906 1.4952 -0.7276 0.4473
|
|||
|
23 N :fyyz -0.3063 -2.6335 -0.0906 1.4952 -0.7276 -0.4473
|
|||
|
24 N :fzzz -0.0892 -1.8933 0.0000 1.5821 -1.0342 -0.0000
|
|||
|
25 N :g500 -0.0191 0.0056 0.0984 0.0475 0.0353 -0.0209
|
|||
|
26 N :g500 -0.0381 0.0112 0.0000 0.0950 0.0706 -0.0000
|
|||
|
27 N :g500 0.0176 0.1712 0.1144 -0.1033 0.0514 -0.0535
|
|||
|
28 N :g500 -0.0191 0.0056 -0.0984 0.0475 0.0353 0.0209
|
|||
|
29 N :g500 0.0176 0.1712 -0.1144 -0.1033 0.0514 0.0535
|
|||
|
30 N :g500 0.0075 0.0842 0.0000 -0.1054 0.0393 -0.0000
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B3u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 N :px 0.8280 -0.2279 -0.3918 -0.5427 0.0000 -0.0408 -0.5749
|
|||
|
2 N :px -0.0306 0.5854 -0.8363 -1.7692 -0.0000 0.3665 2.2156
|
|||
|
3 N :px -0.1977 -2.5098 5.2029 5.7896 -0.0000 3.4539 -7.6335
|
|||
|
4 N :px -0.1567 0.9945 -0.6317 -0.4368 -0.0000 -0.3510 0.6527
|
|||
|
5 N :dxz -0.0319 0.0031 0.1206 -0.0548 -0.0000 0.1414 0.0415
|
|||
|
6 N :dxz 0.0067 0.0359 -0.4978 0.4446 0.0000 -1.4014 -0.1799
|
|||
|
7 N :dxz -0.0202 -0.0152 1.2847 -1.1741 0.0000 1.6419 0.6622
|
|||
|
8 N :fxxx -0.0011 0.0173 -0.0294 -0.0338 0.0135 -0.0314 0.0678
|
|||
|
9 N :fxyy -0.0011 0.0173 -0.0294 -0.0338 -0.0406 -0.0314 0.0678
|
|||
|
10 N :fxzz 0.0064 0.0097 -0.0326 -0.0180 0.0000 -0.0640 0.0461
|
|||
|
11 N :fxxx 0.0037 0.2751 -0.4699 -0.7349 -0.1203 -0.2203 1.2118
|
|||
|
12 N :fxyy 0.0037 0.2751 -0.4699 -0.7349 0.3610 -0.2203 1.2118
|
|||
|
13 N :fxzz 0.0061 0.2786 -0.7614 -0.4513 0.0000 -1.3677 0.6601
|
|||
|
14 N :g500 -0.0039 -0.0025 0.0462 -0.0314 -0.0023 0.0903 0.0112
|
|||
|
15 N :g500 -0.0039 -0.0025 0.0462 -0.0314 0.0070 0.0903 0.0112
|
|||
|
16 N :g500 -0.0056 0.0016 0.0764 -0.0785 -0.0000 0.2208 0.0668
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 N :px -0.2400 -1.8718 0.0000 2.2960
|
|||
|
2 N :px -1.6544 1.5781 -0.0000 0.6971
|
|||
|
3 N :px -0.6048 5.3221 -0.0000 -3.0277
|
|||
|
4 N :px 0.1548 0.1569 -0.0000 -0.4832
|
|||
|
5 N :dxz -0.1173 0.8438 0.0000 -0.0278
|
|||
|
6 N :dxz -0.1355 -3.9735 -0.0000 -0.9950
|
|||
|
7 N :dxz -1.1085 0.8304 0.0000 0.6434
|
|||
|
8 N :fxxx 0.0069 -0.0433 0.0441 -0.1593
|
|||
|
9 N :fxyy 0.0069 -0.0433 -0.1322 -0.1593
|
|||
|
10 N :fxzz 0.0502 -0.2277 0.0000 0.1262
|
|||
|
11 N :fxxx -0.1357 -0.5653 -0.0388 0.4249
|
|||
|
12 N :fxyy -0.1357 -0.5653 0.1165 0.4249
|
|||
|
13 N :fxzz 1.3411 -1.1924 0.0000 -0.3177
|
|||
|
14 N :g500 -0.0696 0.3045 -0.1116 0.0789
|
|||
|
15 N :g500 -0.0696 0.3045 0.3348 0.0789
|
|||
|
16 N :g500 -0.1939 0.7741 0.0000 0.3361
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 N :py 0.8280 -0.2279 -0.3918 -0.5427 0.0000 -0.0408 -0.5749
|
|||
|
2 N :py -0.0306 0.5854 -0.8363 -1.7692 -0.0000 0.3665 2.2156
|
|||
|
3 N :py -0.1977 -2.5098 5.2029 5.7896 -0.0000 3.4539 -7.6335
|
|||
|
4 N :py -0.1567 0.9945 -0.6317 -0.4368 -0.0000 -0.3510 0.6527
|
|||
|
5 N :dyz -0.0319 0.0031 0.1206 -0.0548 -0.0000 0.1414 0.0415
|
|||
|
6 N :dyz 0.0067 0.0359 -0.4978 0.4446 0.0000 -1.4014 -0.1799
|
|||
|
7 N :dyz -0.0202 -0.0152 1.2847 -1.1741 0.0000 1.6419 0.6622
|
|||
|
8 N :fxxy -0.0011 0.0173 -0.0294 -0.0338 -0.0406 -0.0314 0.0678
|
|||
|
9 N :fyyy -0.0011 0.0173 -0.0294 -0.0338 0.0135 -0.0314 0.0678
|
|||
|
10 N :fyzz 0.0064 0.0097 -0.0326 -0.0180 0.0000 -0.0640 0.0461
|
|||
|
11 N :fxxy 0.0037 0.2751 -0.4699 -0.7349 0.3610 -0.2203 1.2118
|
|||
|
12 N :fyyy 0.0037 0.2751 -0.4699 -0.7349 -0.1203 -0.2203 1.2118
|
|||
|
13 N :fyzz 0.0061 0.2786 -0.7614 -0.4513 0.0000 -1.3677 0.6601
|
|||
|
14 N :g500 -0.0039 -0.0025 0.0462 -0.0314 0.0070 0.0903 0.0112
|
|||
|
15 N :g500 -0.0039 -0.0025 0.0462 -0.0314 -0.0023 0.0903 0.0112
|
|||
|
16 N :g500 -0.0056 0.0016 0.0764 -0.0785 -0.0000 0.2208 0.0668
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 N :py -0.2400 -1.8718 0.0000 2.2960
|
|||
|
2 N :py -1.6544 1.5781 -0.0000 0.6971
|
|||
|
3 N :py -0.6048 5.3221 0.0000 -3.0277
|
|||
|
4 N :py 0.1548 0.1569 -0.0000 -0.4832
|
|||
|
5 N :dyz -0.1173 0.8438 0.0000 -0.0278
|
|||
|
6 N :dyz -0.1355 -3.9735 -0.0000 -0.9950
|
|||
|
7 N :dyz -1.1085 0.8304 0.0000 0.6434
|
|||
|
8 N :fxxy 0.0069 -0.0433 -0.1322 -0.1593
|
|||
|
9 N :fyyy 0.0069 -0.0433 0.0441 -0.1593
|
|||
|
10 N :fyzz 0.0502 -0.2277 0.0000 0.1262
|
|||
|
11 N :fxxy -0.1357 -0.5653 0.1165 0.4249
|
|||
|
12 N :fyyy -0.1357 -0.5653 -0.0388 0.4249
|
|||
|
13 N :fyzz 1.3411 -1.1924 -0.0000 -0.3177
|
|||
|
14 N :g500 -0.0696 0.3045 0.3348 0.0789
|
|||
|
15 N :g500 -0.0696 0.3045 -0.1116 0.0789
|
|||
|
16 N :g500 -0.1939 0.7741 0.0000 0.3361
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (B1g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 N :dxy -0.1769 -0.3808 -0.1179 0.0000 1.9726 0.3773 -1.6485
|
|||
|
2 N :dxy 0.7937 2.5487 1.0810 -0.0000 -8.7631 -2.4148 11.0957
|
|||
|
3 N :dxy -0.6105 -0.5295 -0.1903 -0.0000 0.6600 0.1681 -0.5445
|
|||
|
4 N :fxyz 0.0054 0.0095 -0.0862 0.0000 -0.1828 0.7042 0.0180
|
|||
|
5 N :fxyz 0.0074 -0.1812 0.8945 -0.0000 -0.0800 -0.6675 -0.0530
|
|||
|
6 N :g500 -0.0755 -0.1968 -0.0419 0.1752 0.8548 0.1620 -1.2669
|
|||
|
7 N :g500 -0.0755 -0.1968 -0.0419 -0.1752 0.8548 0.1620 -1.2669
|
|||
|
8 N :g500 -0.0878 -0.2289 -0.1069 0.0000 1.1634 0.6607 -1.1862
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 N :dxy 1.7336
|
|||
|
2 N :dxy -5.2027
|
|||
|
3 N :dxy 0.3222
|
|||
|
4 N :fxyz 0.1691
|
|||
|
5 N :fxyz 0.2139
|
|||
|
6 N :g500 0.6477
|
|||
|
7 N :g500 0.6477
|
|||
|
8 N :g500 -0.0139
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 5 (B1u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 N :s 0.7127 -0.0038 0.0437 -0.0171 -0.1024 0.0000 -0.0043
|
|||
|
2 N :s 0.0113 0.5396 0.3704 -0.2114 -0.1005 0.0000 0.1606
|
|||
|
3 N :s 0.0027 -0.0038 1.4431 -5.4136 -6.5965 0.0000 -7.4258
|
|||
|
4 N :s 0.0036 -0.1025 16.9600 -47.8929 -69.5579 0.0000 -45.5188
|
|||
|
5 N :s -0.0117 -0.3426 36.7810 105.5318 -9.3269 -0.0000 99.9659
|
|||
|
6 N :pz -0.0235 0.3995 0.1796 -0.0893 0.1245 -0.0000 0.3486
|
|||
|
7 N :pz 0.0196 0.0064 -1.0563 -5.5024 -0.0176 0.0000 -10.4484
|
|||
|
8 N :pz -0.0114 0.0100 -8.8542 37.2483 42.2716 -0.0000 51.8674
|
|||
|
9 N :pz 0.0068 0.0893 -8.5941 -17.9153 3.7641 0.0000 -15.9065
|
|||
|
10 N :dxx -0.0018 0.0016 -0.0097 0.0369 0.0465 -0.0400 0.0551
|
|||
|
11 N :dyy -0.0018 0.0016 -0.0097 0.0369 0.0465 0.0400 0.0551
|
|||
|
12 N :dzz 0.0012 0.0015 -0.0321 -0.0527 0.0477 -0.0000 -0.0950
|
|||
|
13 N :dxx 0.0002 0.0048 -0.1597 -0.8227 0.0002 -0.0426 -1.5342
|
|||
|
14 N :dyy 0.0002 0.0048 -0.1597 -0.8227 0.0002 0.0426 -1.5342
|
|||
|
15 N :dzz -0.0102 0.0024 0.8493 -0.0824 -2.2440 0.0000 0.7028
|
|||
|
16 N :dxx 0.0018 0.0233 -0.4448 -6.2660 -2.0532 -1.1372 -9.2447
|
|||
|
17 N :dyy 0.0018 0.0233 -0.4448 -6.2660 -2.0532 1.1372 -9.2447
|
|||
|
18 N :dzz 0.0026 0.0084 0.8173 -8.0999 -6.4251 0.0000 -10.0508
|
|||
|
19 N :fxxz -0.0002 0.0006 0.0288 0.0527 -0.0451 0.0207 0.1134
|
|||
|
20 N :fyyz -0.0002 0.0006 0.0288 0.0527 -0.0451 -0.0207 0.1134
|
|||
|
21 N :fzzz -0.0004 0.0003 -0.0102 -0.0504 0.0014 0.0000 -0.0978
|
|||
|
22 N :fxxz 0.0031 0.0046 0.1691 -2.7428 -1.8243 0.3171 -4.5037
|
|||
|
23 N :fyyz 0.0031 0.0046 0.1691 -2.7428 -1.8243 -0.3171 -4.5037
|
|||
|
24 N :fzzz 0.0030 0.0044 0.0793 -2.6403 -1.5358 0.0000 -4.4459
|
|||
|
25 N :g500 -0.0003 0.0002 0.0024 0.0421 0.0156 -0.0137 0.0741
|
|||
|
26 N :g500 -0.0006 0.0004 0.0048 0.0843 0.0312 -0.0000 0.1481
|
|||
|
27 N :g500 0.0004 0.0004 -0.0418 -0.1203 0.0436 -0.0500 -0.2368
|
|||
|
28 N :g500 -0.0003 0.0002 0.0024 0.0421 0.0156 0.0137 0.0741
|
|||
|
29 N :g500 0.0004 0.0004 -0.0418 -0.1203 0.0436 0.0500 -0.2368
|
|||
|
30 N :g500 0.0008 0.0001 -0.0403 -0.1222 0.0387 -0.0000 -0.2369
|
|||
|
|
|||
|
Orbital 8 9 10 11 12
|
|||
|
1 N :s -0.2095 0.0523 0.0000 -0.1406 0.2087
|
|||
|
2 N :s -1.2899 0.4064 0.0000 -0.5536 0.2455
|
|||
|
3 N :s -8.9908 11.8285 0.0000 12.3781 9.7427
|
|||
|
4 N :s -105.7491 45.7563 0.0000 -60.6052 90.6470
|
|||
|
5 N :s -20.1471 -80.0636 -0.0000 -1.0233 44.6956
|
|||
|
6 N :pz -0.2529 0.4701 0.0000 0.1734 0.7145
|
|||
|
7 N :pz 1.8941 17.9582 0.0000 -1.4907 -15.4920
|
|||
|
8 N :pz 61.3646 -80.5880 -0.0000 16.5982 -25.2091
|
|||
|
9 N :pz 5.1528 11.5259 0.0000 0.1286 -8.0519
|
|||
|
10 N :dxx 0.0582 -0.1153 -0.0397 0.0568 -0.0683
|
|||
|
11 N :dyy 0.0582 -0.1153 0.0397 0.0568 -0.0683
|
|||
|
12 N :dzz 0.1365 0.1810 -0.0000 0.1456 -0.2315
|
|||
|
13 N :dxx 0.2970 2.4751 -0.3179 -0.0826 -2.2399
|
|||
|
14 N :dyy 0.2970 2.4751 0.3179 -0.0826 -2.2399
|
|||
|
15 N :dzz -3.9222 -1.2561 0.0000 1.2052 7.8826
|
|||
|
16 N :dxx -1.2090 11.2043 -1.1243 0.5208 -3.8058
|
|||
|
17 N :dyy -1.2090 11.2043 1.1243 0.5208 -3.8058
|
|||
|
18 N :dzz -6.9410 13.0449 0.0000 -0.3975 0.5505
|
|||
|
19 N :fxxz -0.0949 -0.1853 0.0750 0.1105 0.2927
|
|||
|
20 N :fyyz -0.0949 -0.1853 -0.0750 0.1105 0.2927
|
|||
|
21 N :fzzz 0.0257 0.1721 0.0000 0.0094 -0.1650
|
|||
|
22 N :fxxz -2.2051 7.7456 1.0024 1.9945 -1.2655
|
|||
|
23 N :fyyz -2.2051 7.7456 -1.0024 1.9945 -1.2655
|
|||
|
24 N :fzzz -1.7945 7.6063 0.0000 -0.0796 -2.0060
|
|||
|
25 N :g500 0.0136 -0.1283 -0.0172 0.0386 0.0582
|
|||
|
26 N :g500 0.0273 -0.2567 -0.0000 0.0773 0.1164
|
|||
|
27 N :g500 0.1285 0.3884 -0.1211 -0.0342 -0.4664
|
|||
|
28 N :g500 0.0136 -0.1283 0.0172 0.0386 0.0582
|
|||
|
29 N :g500 0.1285 0.3884 0.1211 -0.0342 -0.4664
|
|||
|
30 N :g500 0.1253 0.3988 -0.0000 0.0934 -0.4577
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 6 (B2g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 N :px 0.2224 -0.5576 -0.6147 -0.8007 -0.0000 0.5083 0.5738
|
|||
|
2 N :px 0.3423 0.5913 -0.0391 -3.7799 -0.0000 -3.1624 -5.7323
|
|||
|
3 N :px 1.2508 3.1155 -21.1270 45.6955 0.0000 -0.9652 47.0822
|
|||
|
4 N :px 3.0851 3.4981 -3.4935 1.3283 0.0000 -2.2314 0.2082
|
|||
|
5 N :dxz 0.0071 -0.0178 -0.0606 0.1378 0.0000 0.0754 -0.0085
|
|||
|
6 N :dxz -0.3291 -0.7092 2.8974 -5.0911 -0.0000 1.3912 -2.5654
|
|||
|
7 N :dxz -0.9159 -2.1744 6.6990 -8.2710 -0.0000 2.6862 -6.9011
|
|||
|
8 N :fxxx 0.0027 0.0023 0.0412 -0.1471 0.0118 -0.0469 -0.1591
|
|||
|
9 N :fxyy 0.0027 0.0023 0.0412 -0.1471 -0.0353 -0.0469 -0.1591
|
|||
|
10 N :fxzz 0.0263 0.0529 -0.1472 0.1799 0.0000 -0.1488 -0.0517
|
|||
|
11 N :fxxx 0.0474 0.0385 0.8163 -2.9467 -0.2629 -0.6357 -3.9631
|
|||
|
12 N :fxyy 0.0474 0.0385 0.8163 -2.9467 0.7888 -0.6357 -3.9631
|
|||
|
13 N :fxzz 0.1578 0.2875 -0.0126 -1.7494 -0.0000 -1.7323 -2.5764
|
|||
|
14 N :g500 0.0131 0.0200 -0.0932 0.1526 0.0283 -0.0240 -0.0138
|
|||
|
15 N :g500 0.0131 0.0200 -0.0932 0.1526 -0.0850 -0.0240 -0.0138
|
|||
|
16 N :g500 0.0014 -0.0030 -0.0251 0.0724 0.0000 0.0568 -0.0445
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 N :px 1.4983 -0.0000 -1.1316
|
|||
|
2 N :px 8.4949 -0.0000 7.0263
|
|||
|
3 N :px -10.9704 0.0000 10.8730
|
|||
|
4 N :px 1.1734 0.0000 1.1239
|
|||
|
5 N :dxz -0.0250 -0.0000 0.5291
|
|||
|
6 N :dxz -6.8341 0.0000 -12.2749
|
|||
|
7 N :dxz -1.0357 -0.0000 -2.7094
|
|||
|
8 N :fxxx 0.0603 0.0477 -0.0820
|
|||
|
9 N :fxyy 0.0603 -0.1430 -0.0820
|
|||
|
10 N :fxzz 0.5011 -0.0000 0.7484
|
|||
|
11 N :fxxx 1.9031 -0.2008 -0.3345
|
|||
|
12 N :fxyy 1.9031 0.6023 -0.3345
|
|||
|
13 N :fxzz 3.0869 -0.0000 1.2578
|
|||
|
14 N :g500 0.2284 0.2204 1.0770
|
|||
|
15 N :g500 0.2284 -0.6613 1.0770
|
|||
|
16 N :g500 0.0202 -0.0000 0.2736
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 7 (B3g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 N :py 0.2224 -0.5576 -0.6147 -0.8007 -0.0000 0.5083 0.5738
|
|||
|
2 N :py 0.3423 0.5913 -0.0391 -3.7799 0.0000 -3.1624 -5.7323
|
|||
|
3 N :py 1.2508 3.1155 -21.1270 45.6955 0.0000 -0.9652 47.0822
|
|||
|
4 N :py 3.0851 3.4981 -3.4935 1.3283 0.0000 -2.2314 0.2082
|
|||
|
5 N :dyz 0.0071 -0.0178 -0.0606 0.1378 0.0000 0.0754 -0.0085
|
|||
|
6 N :dyz -0.3291 -0.7092 2.8974 -5.0911 -0.0000 1.3912 -2.5654
|
|||
|
7 N :dyz -0.9159 -2.1744 6.6990 -8.2710 -0.0000 2.6862 -6.9011
|
|||
|
8 N :fxxy 0.0027 0.0023 0.0412 -0.1471 -0.0353 -0.0469 -0.1591
|
|||
|
9 N :fyyy 0.0027 0.0023 0.0412 -0.1471 0.0118 -0.0469 -0.1591
|
|||
|
10 N :fyzz 0.0263 0.0529 -0.1472 0.1799 0.0000 -0.1488 -0.0517
|
|||
|
11 N :fxxy 0.0474 0.0385 0.8163 -2.9467 0.7888 -0.6357 -3.9631
|
|||
|
12 N :fyyy 0.0474 0.0385 0.8163 -2.9467 -0.2629 -0.6357 -3.9631
|
|||
|
13 N :fyzz 0.1578 0.2875 -0.0126 -1.7494 -0.0000 -1.7323 -2.5764
|
|||
|
14 N :g500 0.0131 0.0200 -0.0932 0.1526 -0.0850 -0.0240 -0.0138
|
|||
|
15 N :g500 0.0131 0.0200 -0.0932 0.1526 0.0283 -0.0240 -0.0138
|
|||
|
16 N :g500 0.0014 -0.0030 -0.0251 0.0724 0.0000 0.0568 -0.0445
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 N :py 1.4983 -0.0000 -1.1316
|
|||
|
2 N :py 8.4949 -0.0000 7.0263
|
|||
|
3 N :py -10.9704 0.0000 10.8730
|
|||
|
4 N :py 1.1734 -0.0000 1.1239
|
|||
|
5 N :dyz -0.0250 -0.0000 0.5291
|
|||
|
6 N :dyz -6.8341 0.0000 -12.2749
|
|||
|
7 N :dyz -1.0357 -0.0000 -2.7094
|
|||
|
8 N :fxxy 0.0603 -0.1430 -0.0820
|
|||
|
9 N :fyyy 0.0603 0.0477 -0.0820
|
|||
|
10 N :fyzz 0.5011 -0.0000 0.7484
|
|||
|
11 N :fxxy 1.9031 0.6023 -0.3345
|
|||
|
12 N :fyyy 1.9031 -0.2008 -0.3345
|
|||
|
13 N :fyzz 3.0869 -0.0000 1.2578
|
|||
|
14 N :g500 0.2284 -0.6613 1.0770
|
|||
|
15 N :g500 0.2284 0.2204 1.0770
|
|||
|
16 N :g500 0.0202 -0.0000 0.2736
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 8 (Au )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 N :dxy 0.0800 0.0794 0.1280 0.1567 0.0000 -0.0717 1.0371
|
|||
|
2 N :dxy 0.0852 0.6358 2.2252 3.0265 -0.0000 -1.9433 -12.5351
|
|||
|
3 N :dxy 2.2745 2.2486 1.3230 1.2137 -0.0000 0.5862 -0.5920
|
|||
|
4 N :fxyz -0.0413 -0.1501 -0.1998 -0.4385 0.0000 -0.4543 2.5008
|
|||
|
5 N :fxyz -0.6342 -2.0048 -2.2059 -1.9380 0.0000 -0.9735 2.3993
|
|||
|
6 N :g500 0.0274 0.0345 0.0695 -0.1360 0.2547 0.4225 0.9719
|
|||
|
7 N :g500 0.0274 0.0345 0.0695 -0.1360 -0.2547 0.4225 0.9719
|
|||
|
8 N :g500 0.0999 0.2421 0.2739 0.8122 0.0000 0.6635 -0.2021
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 N :dxy -4.7971
|
|||
|
2 N :dxy 24.1430
|
|||
|
3 N :dxy -0.5298
|
|||
|
4 N :fxyz 0.1083
|
|||
|
5 N :fxyz -1.7965
|
|||
|
6 N :g500 -2.3424
|
|||
|
7 N :g500 -2.3424
|
|||
|
8 N :g500 -2.1249
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.67 seconds
|
|||
|
Total wall time used in SIRIUS : 0.36 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 23 20:25:07 2020
|
|||
|
Host name : nazare090.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
NOTE: 1 warnings have been issued.
|
|||
|
Check output, result, and error files for "WARNING".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 167
|
|||
|
Number of t2 amplitudes : 59442
|
|||
|
Total number of amplitudes in ccsd : 59609
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -107.3815382658740418
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -107.3815184033134500
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -107.3827218885819974
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -107.3828004847596560
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -107.3827765624544952
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -107.3827761760302195
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -107.3827772029239611
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -107.3827772001514660
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -107.382777200151
|
|||
|
Final 2-norm of the CC vector function: 4.32325295D-06
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -106.9604753446
|
|||
|
|
|||
|
Total MP2 energy: -107.3815382659
|
|||
|
|
|||
|
Total CC2 energy: -107.3827772002
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 59609
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.140
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 55
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 56
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6083286923 16.5534657710
|
|||
|
2 0.6363069025 17.3147915999
|
|||
|
3 0.7276842865 19.8012967046
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -106.774448507891279
|
|||
|
@@ 1 2 -106.746470297632413
|
|||
|
@@ 1 3 -106.655092913611696
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5535 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7451 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2549 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4518
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 140 | | 0.958411 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.060992 |
|
|||
|
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.058252 |
|
|||
|
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.046411 |
|
|||
|
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.046411 |
|
|||
|
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.042083 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9653
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196718
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036083
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.3148 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1975 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8025 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0298
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 55 | | 0.959217 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.065935 |
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.056602 |
|
|||
|
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.046509 |
|
|||
|
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.046509 |
|
|||
|
| 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | 0.043997 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9664
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196161
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.8013 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7090 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2910 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7228
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 56 | | 0.944678 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.080715 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.055274 |
|
|||
|
| 1 5 5 1 | 2 1 2 3 | 145 57 | 39666 | 0.043204 |
|
|||
|
| 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | -0.047690 |
|
|||
|
| 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | -0.047690 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9531
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195662
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041430
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 119051
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.140
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 55
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 56
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5467830187 14.8787228007
|
|||
|
2 0.6166200562 16.7790852615
|
|||
|
3 0.7150763624 19.4582176358
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -106.835994181473623
|
|||
|
@@ 1 2 -106.766157143928339
|
|||
|
@@ 1 3 -106.667700837787251
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8787 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3747 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2006 % / 0.4248 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.6061
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 55 | | 0.622070 |
|
|||
|
| 5 5 | 1 2 | 140 | | 0.750308 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 31 28 | (-) 493 | -0.003460 |
|
|||
|
| 1 1 1 1 | 1 1 3 2 | 55 28 | (-) 1513 | -0.003863 |
|
|||
|
| 1 1 1 1 | 4 1 3 2 | 58 28 | (-) 1681 | 0.003570 |
|
|||
|
| 1 1 1 1 | 5 1 3 2 | 59 28 | (+) 1739 | -0.003909 |
|
|||
|
| 1 1 1 1 | 1 2 3 2 | 55 29 | (-) 1514 | 0.003375 |
|
|||
|
| 1 1 1 1 | 1 4 3 2 | 55 31 | (-) 1516 | -0.005010 |
|
|||
|
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.011102 |
|
|||
|
| 1 1 1 1 | 6 1 3 3 | 60 55 | (-) 1825 | -0.004782 |
|
|||
|
| 1 1 1 1 | 9 1 3 3 | 63 55 | (-) 2008 | 0.003466 |
|
|||
|
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.003648 |
|
|||
|
| 2 1 2 1 | 2 1 1 2 | 83 28 | (-) 3431 | 0.003241 |
|
|||
|
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.010671 |
|
|||
|
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.009519 |
|
|||
|
| 2 1 2 1 | 2 1 1 3 | 83 55 | (+) 3458 | -0.006179 |
|
|||
|
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.004853 |
|
|||
|
| 2 1 2 1 | 3 1 1 3 | 84 55 | (+) 3541 | -0.006351 |
|
|||
|
| 2 1 2 1 | 3 1 1 3 | 84 55 | (-) 3541 | -0.006746 |
|
|||
|
| 2 1 2 1 | 6 1 1 3 | 87 55 | (+) 3796 | -0.003470 |
|
|||
|
| 2 1 2 1 | 6 1 1 3 | 87 55 | (-) 3796 | -0.003789 |
|
|||
|
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.003648 |
|
|||
|
| 3 1 3 1 | 2 1 1 2 | 98 28 | (-) 4781 | 0.003241 |
|
|||
|
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.010671 |
|
|||
|
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.009519 |
|
|||
|
| 3 1 3 1 | 2 1 1 3 | 98 55 | (+) 4808 | -0.006179 |
|
|||
|
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.004853 |
|
|||
|
| 3 1 3 1 | 3 1 1 3 | 99 55 | (+) 4906 | -0.006351 |
|
|||
|
| 3 1 3 1 | 3 1 1 3 | 99 55 | (-) 4906 | -0.006746 |
|
|||
|
| 3 1 3 1 | 6 1 1 3 | 102 55 | (+) 5206 | -0.003470 |
|
|||
|
| 3 1 3 1 | 6 1 1 3 | 102 55 | (-) 5206 | -0.003789 |
|
|||
|
| 5 1 5 1 | 1 1 2 2 | 140 28 | (+) 9758 | -0.003359 |
|
|||
|
| 5 1 5 1 | 1 1 2 2 | 140 28 | (-) 9758 | -0.003747 |
|
|||
|
| 5 1 5 1 | 3 1 2 2 | 142 28 | (+) 10039 | -0.003546 |
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.015140 |
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | -0.008649 |
|
|||
|
| 5 1 5 1 | 2 1 2 3 | 141 55 | (+) 9925 | -0.003572 |
|
|||
|
| 5 1 5 1 | 2 1 2 3 | 141 55 | (-) 9925 | -0.007081 |
|
|||
|
| 5 1 5 1 | 3 1 2 3 | 142 55 | (+) 10066 | 0.003861 |
|
|||
|
| 5 1 5 1 | 3 1 2 3 | 142 55 | (-) 10066 | 0.008946 |
|
|||
|
| 5 1 5 1 | 5 1 2 3 | 144 55 | (-) 10351 | 0.007131 |
|
|||
|
| 5 1 5 1 | 6 1 2 3 | 145 55 | (-) 10495 | -0.003242 |
|
|||
|
| 5 1 5 1 | 7 1 2 3 | 146 55 | (-) 10640 | 0.005042 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 140 56 | (+) 9786 | 0.007485 |
|
|||
|
| 5 1 5 1 | 1 4 2 3 | 140 58 | (+) 9788 | -0.007029 |
|
|||
|
| 5 1 5 1 | 1 5 2 3 | 140 59 | (-) 9789 | -0.012152 |
|
|||
|
| 5 1 5 1 | 1 6 2 3 | 140 60 | (+) 9790 | -0.003520 |
|
|||
|
| 5 2 5 2 | 1 1 2 1 | 140 82 | (+) 9812 | -0.010552 |
|
|||
|
| 5 2 5 2 | 1 1 2 1 | 140 82 | (-) 9812 | 0.009301 |
|
|||
|
| 5 2 5 2 | 1 2 2 1 | 140 83 | (+) 9813 | -0.005734 |
|
|||
|
| 5 2 5 2 | 1 2 2 1 | 140 83 | (-) 9813 | 0.003520 |
|
|||
|
| 5 2 5 2 | 1 3 2 1 | 140 84 | (+) 9814 | -0.004599 |
|
|||
|
| 5 2 5 2 | 1 3 2 1 | 140 84 | (-) 9814 | 0.005692 |
|
|||
|
| 5 3 5 3 | 1 1 2 1 | 140 97 | (+) 9827 | -0.010552 |
|
|||
|
| 5 3 5 3 | 1 1 2 1 | 140 97 | (-) 9827 | 0.009301 |
|
|||
|
| 5 3 5 3 | 1 2 2 1 | 140 98 | (+) 9828 | -0.005734 |
|
|||
|
| 5 3 5 3 | 1 2 2 1 | 140 98 | (-) 9828 | 0.003520 |
|
|||
|
| 5 3 5 3 | 1 3 2 1 | 140 99 | (+) 9829 | -0.004599 |
|
|||
|
| 5 3 5 3 | 1 3 2 1 | 140 99 | (-) 9829 | 0.005692 |
|
|||
|
| 5 5 5 5 | 2 1 2 2 | 141 140 | (-) 10010 | -0.009284 |
|
|||
|
| 5 5 5 5 | 3 1 2 2 | 142 140 | (-) 10151 | 0.011092 |
|
|||
|
| 5 5 5 5 | 5 1 2 2 | 144 140 | (-) 10436 | 0.007497 |
|
|||
|
| 5 5 5 5 | 7 1 2 2 | 146 140 | (-) 10725 | 0.005117 |
|
|||
|
| 6 2 5 1 | 1 1 2 3 | 97 31 | (+) 18715 | 0.004321 |
|
|||
|
| 6 2 5 1 | 2 1 2 3 | 98 31 | (-) 18812 | -0.004614 |
|
|||
|
| 6 1 5 2 | 1 1 2 1 | 97 46 | (-) 18730 | 0.004507 |
|
|||
|
| 6 1 5 2 | 2 1 2 1 | 98 46 | (+) 18827 | 0.005231 |
|
|||
|
| 6 1 5 2 | 2 1 2 1 | 98 46 | (-) 18827 | -0.004820 |
|
|||
|
| 6 1 5 2 | 3 1 2 1 | 99 46 | (+) 18925 | 0.003840 |
|
|||
|
| 6 6 5 5 | 2 1 2 2 | 98 97 | (-) 18878 | -0.004077 |
|
|||
|
| 7 3 5 1 | 1 1 2 3 | 97 31 | (+) 25043 | 0.004321 |
|
|||
|
| 7 3 5 1 | 2 1 2 3 | 98 31 | (-) 25140 | -0.004614 |
|
|||
|
| 7 1 5 3 | 1 1 2 1 | 97 54 | (-) 25066 | 0.004507 |
|
|||
|
| 7 1 5 3 | 2 1 2 1 | 98 54 | (+) 25163 | 0.005231 |
|
|||
|
| 7 1 5 3 | 2 1 2 1 | 98 54 | (-) 25163 | -0.004820 |
|
|||
|
| 7 1 5 3 | 3 1 2 1 | 99 54 | (+) 25261 | 0.003840 |
|
|||
|
| 7 7 5 5 | 2 1 2 2 | 98 97 | (-) 25206 | -0.004077 |
|
|||
|
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 30879 | -0.005464 |
|
|||
|
| 5 5 1 1 | 3 1 3 3 | 59 57 | (-) 30937 | 0.003716 |
|
|||
|
| 5 5 1 1 | 5 1 3 3 | 61 57 | (-) 31056 | 0.006638 |
|
|||
|
| 5 5 1 1 | 7 1 3 3 | 63 57 | (-) 31179 | 0.005866 |
|
|||
|
| 6 5 2 1 | 2 1 1 2 | 86 29 | (-) 32853 | -0.005117 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.004685 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.008248 |
|
|||
|
| 6 5 2 1 | 2 1 1 3 | 86 57 | (+) 32881 | -0.008612 |
|
|||
|
| 6 5 2 1 | 2 1 1 3 | 86 57 | (-) 32881 | -0.013246 |
|
|||
|
| 6 5 2 1 | 3 1 1 3 | 87 57 | (+) 32967 | -0.005396 |
|
|||
|
| 6 5 2 1 | 3 1 1 3 | 87 57 | (-) 32967 | -0.006621 |
|
|||
|
| 6 5 2 1 | 4 1 1 3 | 88 57 | (+) 33054 | -0.003247 |
|
|||
|
| 6 5 2 1 | 4 1 1 3 | 88 57 | (-) 33054 | -0.003825 |
|
|||
|
| 7 5 3 1 | 2 1 1 2 | 102 29 | (-) 34349 | -0.005117 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.004685 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.008248 |
|
|||
|
| 7 5 3 1 | 2 1 1 3 | 102 57 | (+) 34377 | -0.008612 |
|
|||
|
| 7 5 3 1 | 2 1 1 3 | 102 57 | (-) 34377 | -0.013246 |
|
|||
|
| 7 5 3 1 | 3 1 1 3 | 103 57 | (+) 34479 | -0.005396 |
|
|||
|
| 7 5 3 1 | 3 1 1 3 | 103 57 | (-) 34479 | -0.006621 |
|
|||
|
| 7 5 3 1 | 4 1 1 3 | 104 57 | (+) 34582 | -0.003247 |
|
|||
|
| 7 5 3 1 | 4 1 1 3 | 104 57 | (-) 34582 | -0.003825 |
|
|||
|
| 1 5 5 1 | 1 1 2 3 | 144 57 | (-) 39522 | 0.006553 |
|
|||
|
| 1 5 5 1 | 2 1 2 3 | 145 57 | (-) 39666 | -0.005171 |
|
|||
|
| 1 5 5 1 | 4 1 2 3 | 147 57 | (-) 39957 | 0.005213 |
|
|||
|
| 1 5 5 1 | 5 1 2 3 | 148 57 | (-) 40104 | 0.007838 |
|
|||
|
| 1 5 5 1 | 8 1 2 3 | 151 57 | (-) 40551 | 0.004646 |
|
|||
|
| 1 5 5 1 | 1 2 2 3 | 144 58 | (-) 39523 | 0.003788 |
|
|||
|
| 1 5 5 1 | 1 3 2 3 | 144 59 | (-) 39524 | -0.003599 |
|
|||
|
| 1 5 5 1 | 1 5 2 3 | 144 61 | (-) 39526 | -0.005443 |
|
|||
|
| 1 5 5 1 | 1 7 2 3 | 144 63 | (-) 39528 | -0.004927 |
|
|||
|
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.005411 |
|
|||
|
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | 0.009264 |
|
|||
|
| 1 6 5 2 | 1 3 2 1 | 144 87 | (-) 39552 | 0.004813 |
|
|||
|
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.005411 |
|
|||
|
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | 0.009264 |
|
|||
|
| 1 7 5 3 | 1 3 2 1 | 144 103 | (-) 39568 | 0.004813 |
|
|||
|
| 1 1 5 5 | 2 1 2 2 | 145 144 | (-) 39753 | -0.003232 |
|
|||
|
| 1 1 5 5 | 4 1 2 2 | 147 144 | (-) 40044 | 0.003408 |
|
|||
|
| 1 1 5 5 | 5 1 2 2 | 148 144 | (-) 40191 | 0.006959 |
|
|||
|
| 1 1 5 5 | 8 1 2 2 | 151 144 | (-) 40638 | 0.003817 |
|
|||
|
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | -0.004095 |
|
|||
|
| 5 6 2 1 | 1 2 1 3 | 49 34 | (-) 44914 | 0.005455 |
|
|||
|
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | -0.004095 |
|
|||
|
| 5 7 3 1 | 1 2 1 3 | 57 34 | (-) 51889 | 0.005455 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9771
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199374
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003163
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.7791 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5995 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4058 % / 0.9947 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3907
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 55 | | 0.747650 |
|
|||
|
| 1 1 | 2 3 | 56 | | -0.249780 |
|
|||
|
| 5 5 | 1 2 | 140 | | -0.594118 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.038239 |
|
|||
|
| 1 5 5 1 | 1 1 2 3 | 144 57 | (-) 39522 | -0.023774 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198595
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023668
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.4582 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6467 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3744 % / 0.9789 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5378
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 56 | | 0.944779 |
|
|||
|
| 5 5 | 1 2 | 140 | | -0.219010 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.030567 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.029720 |
|
|||
|
| 1 6 5 2 | 2 2 2 1 | 145 86 | (-) 39695 | 0.023737 |
|
|||
|
| 1 7 5 3 | 2 2 2 1 | 145 102 | (-) 39711 | 0.023737 |
|
|||
|
| 1 1 5 5 | 2 1 2 2 | 145 144 | (-) 39753 | -0.023771 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9716
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198642
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023266
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 54244
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 97
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 31
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 46
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6113213999 16.6349014897
|
|||
|
2 0.6230524861 16.9541205829
|
|||
|
3 0.9091478877 24.7391724758
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -106.771455800206624
|
|||
|
@@ 2 2 -106.759724714029005
|
|||
|
@@ 2 3 -106.473629312454094
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6349 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4358 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5642 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2016
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 31 | | 0.588366 |
|
|||
|
| 6 5 | 1 2 | 97 | | 0.775900 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.050110 |
|
|||
|
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.039852 |
|
|||
|
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.054664 |
|
|||
|
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.038955 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9782
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196403
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037758
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9541 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3874 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6126 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1654
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 31 | | 0.758649 |
|
|||
|
| 6 5 | 1 2 | 97 | | -0.595914 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.065143 |
|
|||
|
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.039826 |
|
|||
|
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.039663 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9685
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196354
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038014
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.7392 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5205 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4795 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2668
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 46 | | 0.954026 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.049028 |
|
|||
|
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | 0.061374 |
|
|||
|
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.055374 |
|
|||
|
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.045449 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9599
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196490
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037307
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108376
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 97
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 31
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 46
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5441105866 14.8060022234
|
|||
|
2 0.6129491537 16.6791949238
|
|||
|
3 0.8806904480 23.9648061505
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -106.838666613599869
|
|||
|
@@ 2 2 -106.769828046405323
|
|||
|
@@ 2 3 -106.502086752153289
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8060 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2942 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1724 % / 0.5334 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.8608
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 31 | | 0.250145 |
|
|||
|
| 6 5 | 1 2 | 97 | | 0.903888 |
|
|||
|
| 6 5 | 2 2 | 98 | | -0.323697 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | -0.019244 |
|
|||
|
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.018019 |
|
|||
|
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.019479 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9927
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199293
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016803
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6792 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7629 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3376 % / 0.8995 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9349
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 31 | | 0.952026 |
|
|||
|
| 6 5 | 1 2 | 97 | | -0.218378 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.027756 |
|
|||
|
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.024744 |
|
|||
|
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.023264 |
|
|||
|
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.023324 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9780
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198759
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022245
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.9648 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9965 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2731 % / 0.7304 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9321
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 46 | | -0.458119 |
|
|||
|
| 6 5 | 1 2 | 97 | | 0.307786 |
|
|||
|
| 6 5 | 2 2 | 98 | | 0.807115 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | -0.028846 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9782
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198994
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020035
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 54244
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 97
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 31
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 54
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6113213999 16.6349014897
|
|||
|
2 0.6230524861 16.9541205828
|
|||
|
3 0.9091478877 24.7391724758
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -106.771455800206638
|
|||
|
@@ 3 2 -106.759724714029048
|
|||
|
@@ 3 3 -106.473629312454136
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6349 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4358 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5642 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2016
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 31 | | 0.588366 |
|
|||
|
| 7 5 | 1 2 | 97 | | 0.775900 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.050110 |
|
|||
|
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.039852 |
|
|||
|
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.054664 |
|
|||
|
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.038955 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9782
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196403
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037758
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9541 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3874 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6126 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1654
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 31 | | 0.758649 |
|
|||
|
| 7 5 | 1 2 | 97 | | -0.595914 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.065143 |
|
|||
|
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.039663 |
|
|||
|
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.039826 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9685
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196354
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038014
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.7392 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5205 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4795 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2668
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 54 | | 0.954026 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.049028 |
|
|||
|
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | 0.061374 |
|
|||
|
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.045449 |
|
|||
|
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.055374 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9599
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196490
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037307
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108376
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 97
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 31
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 54
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5441105866 14.8060022234
|
|||
|
2 0.6129491537 16.6791949238
|
|||
|
3 0.8806904480 23.9648061505
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -106.838666613599869
|
|||
|
@@ 3 2 -106.769828046405394
|
|||
|
@@ 3 3 -106.502086752153005
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8060 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2942 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1724 % / 0.5334 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.8608
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 31 | | 0.250145 |
|
|||
|
| 7 5 | 1 2 | 97 | | 0.903888 |
|
|||
|
| 7 5 | 2 2 | 98 | | -0.323697 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | -0.019244 |
|
|||
|
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.019479 |
|
|||
|
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.018019 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9927
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199293
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016803
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6792 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7629 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3376 % / 0.8995 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9349
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 31 | | 0.952026 |
|
|||
|
| 7 5 | 1 2 | 97 | | -0.218378 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.027756 |
|
|||
|
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.024744 |
|
|||
|
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.023324 |
|
|||
|
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.023264 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9780
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198759
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022245
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.9648 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9965 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2731 % / 0.7304 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9321
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 54 | | -0.458119 |
|
|||
|
| 7 5 | 1 2 | 97 | | 0.307786 |
|
|||
|
| 7 5 | 2 2 | 98 | | 0.807115 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | -0.028846 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9782
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198994
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020035
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 49540
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 40
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 25
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 17
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.9141978335 24.8765884906
|
|||
|
2 0.9188531953 25.0032673298
|
|||
|
3 1.0089685729 27.4554314922
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -106.468579366678100
|
|||
|
@@ 4 2 -106.463924004853681
|
|||
|
@@ 4 3 -106.373808627278692
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.8766 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5626 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4374 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3002
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 40 | | 0.689185 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.689185 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.045434 |
|
|||
|
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.041013 |
|
|||
|
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.038002 |
|
|||
|
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.038002 |
|
|||
|
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.041013 |
|
|||
|
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.045434 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196533
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037080
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.0033 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6017 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3983 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3316
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 40 | | 0.691127 |
|
|||
|
| 3 2 | 1 1 | 25 | | -0.691127 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.045552 |
|
|||
|
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.037024 |
|
|||
|
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.037024 |
|
|||
|
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.045552 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9809
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196572
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036869
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.4554 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5015 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4985 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2520
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 3 | 17 | | 0.975737 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | 0.056033 |
|
|||
|
| 8 1 1 5 | 6 10 3 2 | 22 153 | 48196 | -0.043942 |
|
|||
|
| 8 1 1 5 | 8 11 1 2 | 8 154 | 48254 | 0.040105 |
|
|||
|
| 7 1 2 5 | 14 10 1 2 | 38 153 | 48212 | -0.043942 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9801
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196470
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037408
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 99010
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 40
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 25
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 17
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.9056732844 24.6446237103
|
|||
|
2 0.9198884758 25.0314387449
|
|||
|
3 0.9956410382 27.0927708254
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -106.477103915758548
|
|||
|
@@ 4 2 -106.462888724368000
|
|||
|
@@ 4 3 -106.387136161961450
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.6446 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8674 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3543 % / 0.7783 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3428
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 40 | | 0.690940 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.690940 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.022324 |
|
|||
|
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.022324 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198864
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021285
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.0314 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7717 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3729 % / 0.8555 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9672
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 40 | | 0.698931 |
|
|||
|
| 3 2 | 1 1 | 25 | | -0.698931 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.023057 |
|
|||
|
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.023057 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198768
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022166
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.0928 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9854 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2519 % / 0.7628 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8771
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 3 | 17 | | 0.979320 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | -0.023106 |
|
|||
|
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | 0.021769 |
|
|||
|
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | 0.021769 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9801
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198983
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020146
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 59136
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.144
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 57
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.145
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5821925326 15.8422646900
|
|||
|
2 0.6266704019 17.0525690800
|
|||
|
3 0.6967324730 18.9590550150
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -106.800584667506641
|
|||
|
@@ 5 2 -106.756106798219491
|
|||
|
@@ 5 3 -106.686044727128461
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8423 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5981 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4019 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3287
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 144 | | 0.930034 |
|
|||
|
| 5 1 | 1 3 | 57 | | 0.285677 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.044282 |
|
|||
|
| 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | -0.040297 |
|
|||
|
| 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | -0.040297 |
|
|||
|
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.053097 |
|
|||
|
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.091809 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196569
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036888
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.0526 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7466 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2534 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7446
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 144 | | -0.259549 |
|
|||
|
| 1 5 | 2 2 | 145 | | 0.375803 |
|
|||
|
| 5 1 | 1 3 | 57 | | 0.859192 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.059838 |
|
|||
|
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.080780 |
|
|||
|
| 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.043435 |
|
|||
|
| 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.043435 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9801
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195700
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041247
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.9591 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2562 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7438 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0706
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 2 2 | 145 | | 0.903642 |
|
|||
|
| 5 1 | 1 3 | 57 | | -0.338503 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | -0.045569 |
|
|||
|
| 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | -0.045569 |
|
|||
|
| 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.072330 |
|
|||
|
| 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | 0.045024 |
|
|||
|
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.053127 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9723
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196221
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038698
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 118102
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.144
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 57
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.145
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5388320854 14.6623668993
|
|||
|
2 0.6211459624 16.9022414346
|
|||
|
3 0.6878595250 18.7176098177
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -106.843945114796171
|
|||
|
@@ 5 2 -106.761631237703483
|
|||
|
@@ 5 3 -106.694917675135557
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6624 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3758 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1692 % / 0.4551 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.6173
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 144 | | 0.883610 |
|
|||
|
| 5 1 | 1 3 | 57 | | 0.426499 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.016959 |
|
|||
|
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.016959 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9814
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199375
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015802
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9022 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7123 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3444 % / 0.9433 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7555
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 144 | | -0.402881 |
|
|||
|
| 1 5 | 2 2 | 145 | | 0.447608 |
|
|||
|
| 5 1 | 1 3 | 57 | | 0.781239 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.033888 |
|
|||
|
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | 0.027628 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9874
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198708
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022695
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7176 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7708 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3292 % / 0.9000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9641
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 2 2 | 145 | | 0.880453 |
|
|||
|
| 5 1 | 1 3 | 57 | | -0.405725 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | -0.022201 |
|
|||
|
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | -0.022201 |
|
|||
|
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | -0.032648 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9705
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198767
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022174
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 54236
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.100
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 33
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 49
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5754382338 15.6584708682
|
|||
|
2 0.6292738247 17.1234118175
|
|||
|
3 0.9390407247 25.5525979485
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -106.807338966381636
|
|||
|
@@ 6 2 -106.753503375439749
|
|||
|
@@ 6 3 -106.443736475453832
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6585 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6989 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3011 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4123
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 100 | | 0.929199 |
|
|||
|
| 6 1 | 1 3 | 33 | | 0.306794 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.041820 |
|
|||
|
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.041951 |
|
|||
|
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.052551 |
|
|||
|
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.045996 |
|
|||
|
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | 0.059365 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196671
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036338
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1234 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3761 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6239 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1570
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 100 | | -0.308897 |
|
|||
|
| 6 1 | 1 3 | 33 | | 0.894333 |
|
|||
|
| 6 1 | 2 3 | 34 | | -0.246416 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.044927 |
|
|||
|
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.047265 |
|
|||
|
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.041995 |
|
|||
|
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.059055 |
|
|||
|
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.038425 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196343
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038073
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.5526 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9721 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0279 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8813
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 49 | | 0.895405 |
|
|||
|
| 6 1 | 2 3 | 34 | | 0.352024 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.052365 |
|
|||
|
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.045773 |
|
|||
|
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.066181 |
|
|||
|
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.042103 |
|
|||
|
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | 0.063322 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9699
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195931
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040139
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108358
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.100
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 33
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 49
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5639485658 15.3458210988
|
|||
|
2 0.5995130331 16.3135794828
|
|||
|
3 0.9140496162 24.8725552944
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -106.818828634345820
|
|||
|
@@ 6 2 -106.783264167043029
|
|||
|
@@ 6 3 -106.468727583915182
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3458 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1881 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2003 % / 0.6116 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.0532
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 100 | | 0.768118 |
|
|||
|
| 6 1 | 1 3 | 33 | | 0.595861 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.021863 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9724
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199186
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018021
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.3136 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9371 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2769 % / 0.7860 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6478
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 100 | | -0.618007 |
|
|||
|
| 6 1 | 1 3 | 33 | | 0.712679 |
|
|||
|
| 6 1 | 2 3 | 34 | | -0.299666 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.021521 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9900
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198934
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020620
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.8726 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7863 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3370 % / 0.8768 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0217
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 49 | | -0.394385 |
|
|||
|
| 6 1 | 1 3 | 33 | | 0.314957 |
|
|||
|
| 6 1 | 2 3 | 34 | | 0.836368 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.025052 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9772
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198783
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022034
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 54236
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.100
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 33
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 57
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5754382338 15.6584708682
|
|||
|
2 0.6292738247 17.1234118175
|
|||
|
3 0.9390407247 25.5525979486
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -106.807338966381707
|
|||
|
@@ 7 2 -106.753503375439735
|
|||
|
@@ 7 3 -106.443736475453775
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6585 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6989 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3011 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4123
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 100 | | 0.929199 |
|
|||
|
| 7 1 | 1 3 | 33 | | 0.306794 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.041951 |
|
|||
|
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.041820 |
|
|||
|
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.052551 |
|
|||
|
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.045996 |
|
|||
|
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | 0.059365 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196671
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036338
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1234 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3761 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6239 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1570
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 100 | | -0.308897 |
|
|||
|
| 7 1 | 1 3 | 33 | | 0.894333 |
|
|||
|
| 7 1 | 2 3 | 34 | | -0.246416 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.041995 |
|
|||
|
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.047265 |
|
|||
|
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.044927 |
|
|||
|
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.059055 |
|
|||
|
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.038425 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196343
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038073
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.5526 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9721 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0279 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8813
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 57 | | 0.895405 |
|
|||
|
| 7 1 | 2 3 | 34 | | 0.352024 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.066181 |
|
|||
|
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.042103 |
|
|||
|
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | 0.063322 |
|
|||
|
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.045773 |
|
|||
|
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.052365 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9699
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195931
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040139
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108358
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.100
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 33
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 57
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5639485658 15.3458210988
|
|||
|
2 0.5995130331 16.3135794828
|
|||
|
3 0.9140496162 24.8725552944
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -106.818828634345863
|
|||
|
@@ 7 2 -106.783264167043058
|
|||
|
@@ 7 3 -106.468727583914898
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3458 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1881 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2003 % / 0.6116 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.0532
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 100 | | 0.768118 |
|
|||
|
| 7 1 | 1 3 | 33 | | 0.595861 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.021863 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9724
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199186
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018021
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.3136 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9371 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2769 % / 0.7860 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6478
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 100 | | -0.618007 |
|
|||
|
| 7 1 | 1 3 | 33 | | 0.712679 |
|
|||
|
| 7 1 | 2 3 | 34 | | -0.299666 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.021521 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9900
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198934
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020620
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.8726 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7863 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3370 % / 0.8768 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0217
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 57 | | -0.394385 |
|
|||
|
| 7 1 | 1 3 | 33 | | 0.314957 |
|
|||
|
| 7 1 | 2 3 | 34 | | 0.836368 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.025052 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9772
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198783
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022034
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 49532
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 41
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 25
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 65
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.9081544929 24.7121408285
|
|||
|
2 0.9097521717 24.7556158804
|
|||
|
3 0.9727568174 26.4700595003
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -106.474622707245530
|
|||
|
@@ 8 2 -106.473025028436368
|
|||
|
@@ 8 3 -106.410020382780388
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.7121 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1847 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8153 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8754
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 41 | | 0.655470 |
|
|||
|
| 6 3 | 2 1 | 42 | | -0.232461 |
|
|||
|
| 7 2 | 1 1 | 25 | | -0.655470 |
|
|||
|
| 7 2 | 2 1 | 26 | | 0.232461 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.034338 |
|
|||
|
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.034338 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197165
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033558
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.7556 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9399 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0601 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6283
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 41 | | 0.660024 |
|
|||
|
| 6 3 | 2 1 | 42 | | -0.217349 |
|
|||
|
| 7 2 | 1 1 | 25 | | 0.660024 |
|
|||
|
| 7 2 | 2 1 | 26 | | -0.217349 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.035083 |
|
|||
|
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.035083 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9840
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196916
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034987
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.4701 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1359 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8641 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8237
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 2 | 65 | | 0.982701 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.043042 |
|
|||
|
| 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.043042 |
|
|||
|
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | 0.042532 |
|
|||
|
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | 0.042525 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9864
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197115
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033847
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 98992
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 41
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 25
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 65
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8824580369 24.0129046906
|
|||
|
2 0.9087488489 24.7283140791
|
|||
|
3 0.9648028400 26.2536207670
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -106.500319163274156
|
|||
|
@@ 8 2 -106.474028351203643
|
|||
|
@@ 8 3 -106.417974360120084
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0129 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1648 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2519 % / 0.5834 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8961
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 2 | 65 | | -0.240270 |
|
|||
|
| 6 3 | 1 1 | 41 | | 0.625151 |
|
|||
|
| 6 3 | 2 1 | 42 | | -0.264740 |
|
|||
|
| 7 2 | 1 1 | 25 | | 0.625151 |
|
|||
|
| 7 2 | 2 1 | 26 | | -0.264740 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 17 12 1 1 | 17 36 | (+) 5967 | 0.004149 |
|
|||
|
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | 0.005197 |
|
|||
|
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.010025 |
|
|||
|
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.005086 |
|
|||
|
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.008180 |
|
|||
|
| 5 2 1 3 | 4 3 3 1 | 60 42 | (+) 7030 | 0.004313 |
|
|||
|
| 1 2 5 3 | 1 3 1 1 | 117 42 | (+) 7087 | 0.004149 |
|
|||
|
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | 0.005197 |
|
|||
|
| 1 8 5 5 | 24 5 2 1 | 167 59 | (-) 10027 | -0.003708 |
|
|||
|
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | 0.005947 |
|
|||
|
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006254 |
|
|||
|
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.005016 |
|
|||
|
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.005772 |
|
|||
|
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.005255 |
|
|||
|
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.003705 |
|
|||
|
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004169 |
|
|||
|
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.007251 |
|
|||
|
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.010399 |
|
|||
|
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.009084 |
|
|||
|
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | 0.004857 |
|
|||
|
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.004208 |
|
|||
|
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.005016 |
|
|||
|
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.005772 |
|
|||
|
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.005947 |
|
|||
|
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006254 |
|
|||
|
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.005255 |
|
|||
|
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.003705 |
|
|||
|
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004169 |
|
|||
|
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.007251 |
|
|||
|
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.004208 |
|
|||
|
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.010399 |
|
|||
|
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.009084 |
|
|||
|
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | 0.004857 |
|
|||
|
| 8 1 1 1 | 5 3 1 3 | 5 57 | (+) 41473 | -0.004298 |
|
|||
|
| 8 1 1 1 | 5 3 1 3 | 5 57 | (-) 41473 | 0.004035 |
|
|||
|
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.005894 |
|
|||
|
| 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | -0.005091 |
|
|||
|
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.012718 |
|
|||
|
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.008274 |
|
|||
|
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.007313 |
|
|||
|
| 8 1 1 1 | 6 4 1 3 | 6 58 | (-) 41546 | 0.004038 |
|
|||
|
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.013297 |
|
|||
|
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.015526 |
|
|||
|
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.005898 |
|
|||
|
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.007637 |
|
|||
|
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | -0.006934 |
|
|||
|
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.008484 |
|
|||
|
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.007611 |
|
|||
|
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.008245 |
|
|||
|
| 7 1 2 1 | 12 3 1 3 | 36 57 | (+) 41504 | -0.004480 |
|
|||
|
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.006187 |
|
|||
|
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.013268 |
|
|||
|
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.005938 |
|
|||
|
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.010367 |
|
|||
|
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.006010 |
|
|||
|
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.014490 |
|
|||
|
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.009371 |
|
|||
|
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.007595 |
|
|||
|
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | -0.004217 |
|
|||
|
| 8 2 1 2 | 5 13 2 1 | 13 94 | (+) 44145 | -0.004298 |
|
|||
|
| 8 2 1 2 | 5 13 2 1 | 13 94 | (-) 44145 | 0.004035 |
|
|||
|
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.005894 |
|
|||
|
| 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | -0.005091 |
|
|||
|
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.014490 |
|
|||
|
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.009371 |
|
|||
|
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.007595 |
|
|||
|
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.004217 |
|
|||
|
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.013297 |
|
|||
|
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.015526 |
|
|||
|
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.005898 |
|
|||
|
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.007637 |
|
|||
|
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | -0.006934 |
|
|||
|
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.008484 |
|
|||
|
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.007611 |
|
|||
|
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.008245 |
|
|||
|
| 6 2 3 2 | 4 13 1 1 | 44 94 | (+) 44176 | -0.004480 |
|
|||
|
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.006187 |
|
|||
|
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.013268 |
|
|||
|
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.005938 |
|
|||
|
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.010367 |
|
|||
|
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.010025 |
|
|||
|
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.012718 |
|
|||
|
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.005086 |
|
|||
|
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.008274 |
|
|||
|
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.008180 |
|
|||
|
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.007313 |
|
|||
|
| 4 2 5 2 | 7 13 2 1 | 71 94 | (+) 44203 | -0.004313 |
|
|||
|
| 4 2 5 2 | 7 13 2 1 | 71 94 | (-) 44203 | 0.004038 |
|
|||
|
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.006010 |
|
|||
|
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.004696 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9924
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199163
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003656
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.7283 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9496 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3095 % / 0.7409 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7058
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 41 | | -0.661407 |
|
|||
|
| 6 3 | 2 1 | 42 | | 0.234459 |
|
|||
|
| 7 2 | 1 1 | 25 | | 0.661407 |
|
|||
|
| 7 2 | 2 1 | 26 | | -0.234459 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.010968 |
|
|||
|
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.005484 |
|
|||
|
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.009373 |
|
|||
|
| 5 2 1 3 | 4 3 3 1 | 60 42 | (+) 7030 | 0.004860 |
|
|||
|
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.005477 |
|
|||
|
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.006232 |
|
|||
|
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.005477 |
|
|||
|
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | 0.006232 |
|
|||
|
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.012137 |
|
|||
|
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.008470 |
|
|||
|
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.008218 |
|
|||
|
| 5 3 2 1 | 17 2 1 2 | 65 17 | (+) 13789 | -0.008696 |
|
|||
|
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.007943 |
|
|||
|
| 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | 0.006634 |
|
|||
|
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.008797 |
|
|||
|
| 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | 0.006634 |
|
|||
|
| 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | -0.004726 |
|
|||
|
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.011280 |
|
|||
|
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.009769 |
|
|||
|
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | 0.005095 |
|
|||
|
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.005477 |
|
|||
|
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.006232 |
|
|||
|
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.005477 |
|
|||
|
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006232 |
|
|||
|
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.012137 |
|
|||
|
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.008470 |
|
|||
|
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.008218 |
|
|||
|
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.007943 |
|
|||
|
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.008797 |
|
|||
|
| 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | 0.004726 |
|
|||
|
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.011280 |
|
|||
|
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.009769 |
|
|||
|
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.005095 |
|
|||
|
| 8 1 1 1 | 5 3 1 3 | 5 57 | (+) 41473 | -0.004706 |
|
|||
|
| 8 1 1 1 | 5 3 1 3 | 5 57 | (-) 41473 | 0.004397 |
|
|||
|
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.006419 |
|
|||
|
| 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | -0.005528 |
|
|||
|
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.014473 |
|
|||
|
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.009616 |
|
|||
|
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.007834 |
|
|||
|
| 8 1 1 1 | 6 4 1 3 | 6 58 | (-) 41546 | 0.004407 |
|
|||
|
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.014704 |
|
|||
|
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.017333 |
|
|||
|
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.006380 |
|
|||
|
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.008366 |
|
|||
|
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | -0.007440 |
|
|||
|
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.009188 |
|
|||
|
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.008377 |
|
|||
|
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.009098 |
|
|||
|
| 7 1 2 1 | 12 3 1 3 | 36 57 | (+) 41504 | -0.004841 |
|
|||
|
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.006728 |
|
|||
|
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.014779 |
|
|||
|
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.006725 |
|
|||
|
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.011332 |
|
|||
|
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.006467 |
|
|||
|
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.015861 |
|
|||
|
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.010170 |
|
|||
|
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.008275 |
|
|||
|
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | -0.004523 |
|
|||
|
| 8 2 1 2 | 5 13 2 1 | 13 94 | (+) 44145 | 0.004706 |
|
|||
|
| 8 2 1 2 | 5 13 2 1 | 13 94 | (-) 44145 | -0.004397 |
|
|||
|
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.006419 |
|
|||
|
| 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | 0.005528 |
|
|||
|
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.015861 |
|
|||
|
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.010170 |
|
|||
|
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.008275 |
|
|||
|
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004523 |
|
|||
|
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.014704 |
|
|||
|
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.017333 |
|
|||
|
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.006380 |
|
|||
|
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.008366 |
|
|||
|
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.007440 |
|
|||
|
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.009188 |
|
|||
|
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | -0.008377 |
|
|||
|
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | 0.009098 |
|
|||
|
| 6 2 3 2 | 4 13 1 1 | 44 94 | (+) 44176 | 0.004841 |
|
|||
|
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | -0.006728 |
|
|||
|
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.014779 |
|
|||
|
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.006725 |
|
|||
|
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.011332 |
|
|||
|
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.010968 |
|
|||
|
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.014473 |
|
|||
|
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.005484 |
|
|||
|
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.009616 |
|
|||
|
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.009373 |
|
|||
|
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.007834 |
|
|||
|
| 4 2 5 2 | 7 13 2 1 | 71 94 | (+) 44203 | 0.004860 |
|
|||
|
| 4 2 5 2 | 7 13 2 1 | 71 94 | (-) 44203 | -0.004407 |
|
|||
|
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.006467 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9960
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198947
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004100
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.2536 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1798 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1875 % / 0.6327 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9967
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 2 | 65 | | 0.961628 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.020713 |
|
|||
|
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.020713 |
|
|||
|
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | -0.020458 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9623
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199178
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018112
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 167
|
|||
|
Number of t2 amplitudes : 59442
|
|||
|
Total number of amplitudes in ccsd : 59609
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -107.3827772001514660
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -107.3894822467229773
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -107.3934783105685966
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -107.3934319061219185
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -107.3934052022670187
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -107.3934152236583373
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -107.3934161754049228
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -107.3934160374975022
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -107.3934160485674312
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -107.3934160469833046
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -107.393416046983
|
|||
|
Final 2-norm of the CC vector function: 4.38549834D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -106.9604753446
|
|||
|
|
|||
|
Total RSTAR energy: -107.3827772002
|
|||
|
|
|||
|
Total CCSD energy: -107.3934160470
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 59609
|
|||
|
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 0.6098434830 16.5946853226
|
|||
|
2 0.6383676157 17.3708664572
|
|||
|
3 0.7309282384 19.8895691240
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -106.783572564028177
|
|||
|
@@ 1 2 -106.755048431314648
|
|||
|
@@ 1 3 -106.662487808619744
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5947 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2115 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7885 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0394
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 140 | | 0.957710 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.070372 |
|
|||
|
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.061343 |
|
|||
|
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.046703 |
|
|||
|
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.046703 |
|
|||
|
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.043973 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9655
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196175
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038928
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.3709 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7238 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2762 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7313
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 55 | | 0.957788 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.066993 |
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.058332 |
|
|||
|
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.049961 |
|
|||
|
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.049961 |
|
|||
|
| 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | 0.045067 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9655
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195677
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041358
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.8896 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3817 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6183 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5445
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 56 | | 0.937241 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.083111 |
|
|||
|
| 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | 0.047268 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.054690 |
|
|||
|
| 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | -0.050408 |
|
|||
|
| 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | -0.050408 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9464
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195327
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042981
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 119051
|
|||
|
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 0.5459989792 14.8573880009
|
|||
|
2 0.6197594888 16.8645135663
|
|||
|
3 0.7175220545 19.5247683052
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -106.847417067795263
|
|||
|
@@ 1 2 -106.773656558225895
|
|||
|
@@ 1 3 -106.675893992442852
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8574 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2733 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2092 % / 0.5175 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.6879
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 55 | | 0.626767 |
|
|||
|
| 5 5 | 1 2 | 140 | | 0.744780 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.021345 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9736
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199272
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017049
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8645 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5693 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3383 % / 1.0924 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3004
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 55 | | 0.740979 |
|
|||
|
| 1 1 | 2 3 | 56 | | -0.273139 |
|
|||
|
| 5 5 | 1 2 | 140 | | -0.591579 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.040334 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9875
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198564
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023922
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.5248 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6121 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3068 % / 1.0811 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4293
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 56 | | 0.936132 |
|
|||
|
| 5 5 | 1 2 | 140 | | -0.238916 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.030252 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.033128 |
|
|||
|
| 1 6 5 2 | 2 2 2 1 | 145 86 | (-) 39695 | 0.025291 |
|
|||
|
| 1 7 5 3 | 2 2 2 1 | 145 102 | (-) 39711 | 0.025291 |
|
|||
|
| 1 1 5 5 | 2 1 2 2 | 145 144 | (-) 39753 | -0.024004 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9681
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198607
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023562
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 54244
|
|||
|
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 0.6098964694 16.5961271566
|
|||
|
2 0.6243536282 16.9895264606
|
|||
|
3 0.9088470531 24.7309863493
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -106.783519577605063
|
|||
|
@@ 2 2 -106.769062418753563
|
|||
|
@@ 2 3 -106.484568993909519
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5961 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6898 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3102 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7118
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 31 | | 0.556882 |
|
|||
|
| 6 5 | 1 2 | 97 | | 0.792549 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.048602 |
|
|||
|
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.044316 |
|
|||
|
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.061680 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9728
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195642
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041522
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9895 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8893 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1107 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8298
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 31 | | 0.780093 |
|
|||
|
| 6 5 | 1 2 | 97 | | -0.562762 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.069997 |
|
|||
|
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.044293 |
|
|||
|
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.043793 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9664
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195846
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040550
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.7310 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9081 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0919 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8413
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 46 | | 0.948393 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.051241 |
|
|||
|
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | 0.063216 |
|
|||
|
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.049497 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9532
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195865
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040457
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108376
|
|||
|
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 0.5427283293 14.7683890892
|
|||
|
2 0.6130453160 16.6818116327
|
|||
|
3 0.8798446481 23.9417907641
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -106.850687717718827
|
|||
|
@@ 2 2 -106.780370730951404
|
|||
|
@@ 2 3 -106.513571398899032
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7684 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1501 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1533 % / 0.6966 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8012
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 31 | | 0.263640 |
|
|||
|
| 6 5 | 1 2 | 97 | | 0.898672 |
|
|||
|
| 6 5 | 2 2 | 98 | | -0.324786 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | -0.021492 |
|
|||
|
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.018946 |
|
|||
|
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.021562 |
|
|||
|
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.018755 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9921
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199148
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018438
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6818 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6641 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2991 % / 1.0369 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5938
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 31 | | 0.947773 |
|
|||
|
| 6 5 | 1 2 | 97 | | -0.227628 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.029241 |
|
|||
|
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.027896 |
|
|||
|
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.025207 |
|
|||
|
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.025238 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9762
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198660
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023117
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.9418 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8081 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2472 % / 0.9447 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1050
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 46 | | -0.427387 |
|
|||
|
| 6 5 | 1 2 | 97 | | 0.317395 |
|
|||
|
| 6 5 | 2 2 | 98 | | 0.818491 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | -0.039710 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9772
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198805
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021835
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 54244
|
|||
|
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 0.6098964694 16.5961271565
|
|||
|
2 0.6243536282 16.9895264606
|
|||
|
3 0.9088470531 24.7309863493
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -106.783519577605119
|
|||
|
@@ 3 2 -106.769062418753677
|
|||
|
@@ 3 3 -106.484568993909591
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5961 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6898 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3102 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7118
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 31 | | 0.556882 |
|
|||
|
| 7 5 | 1 2 | 97 | | 0.792549 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.048602 |
|
|||
|
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.044316 |
|
|||
|
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.061680 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9728
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195642
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041522
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9895 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8893 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1107 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8298
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 31 | | 0.780093 |
|
|||
|
| 7 5 | 1 2 | 97 | | -0.562762 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.069997 |
|
|||
|
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.043793 |
|
|||
|
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.044293 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9664
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195846
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040550
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.7310 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9081 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0919 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8413
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 54 | | 0.948393 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.051241 |
|
|||
|
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | 0.063216 |
|
|||
|
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.049497 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9532
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195865
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040457
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108376
|
|||
|
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 0.5427283293 14.7683890892
|
|||
|
2 0.6130453160 16.6818116327
|
|||
|
3 0.8798446481 23.9417907641
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -106.850687717718841
|
|||
|
@@ 3 2 -106.780370730951574
|
|||
|
@@ 3 3 -106.513571398899032
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7684 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1501 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1533 % / 0.6966 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8012
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 31 | | 0.263640 |
|
|||
|
| 7 5 | 1 2 | 97 | | 0.898672 |
|
|||
|
| 7 5 | 2 2 | 98 | | -0.324786 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | -0.021492 |
|
|||
|
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.021562 |
|
|||
|
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.018946 |
|
|||
|
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.018755 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9921
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199148
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018438
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6818 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6641 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2991 % / 1.0369 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5938
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 31 | | 0.947773 |
|
|||
|
| 7 5 | 1 2 | 97 | | -0.227628 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.029241 |
|
|||
|
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.027896 |
|
|||
|
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.025238 |
|
|||
|
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.025207 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9762
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198660
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023117
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.9418 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8081 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2472 % / 0.9447 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1050
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 54 | | -0.427387 |
|
|||
|
| 7 5 | 1 2 | 97 | | 0.317395 |
|
|||
|
| 7 5 | 2 2 | 98 | | 0.818491 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | -0.039710 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9772
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198805
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021835
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 49540
|
|||
|
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 0.9132614349 24.8511077900
|
|||
|
2 0.9173414847 24.9621315929
|
|||
|
3 1.0026371052 27.2831434928
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -106.480154612054037
|
|||
|
@@ 4 2 -106.476074562247490
|
|||
|
@@ 4 3 -106.390778941783282
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.8511 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0817 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9183 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9519
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 40 | | 0.687061 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.687061 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.044959 |
|
|||
|
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.044959 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9737
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196043
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039589
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.9621 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0213 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9787 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9126
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 40 | | 0.688561 |
|
|||
|
| 3 2 | 1 1 | 25 | | -0.688561 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.044512 |
|
|||
|
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.044512 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9758
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195981
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039894
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.2831 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1160 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8840 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4131
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 3 | 17 | | 0.968929 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | 0.065293 |
|
|||
|
| 8 1 1 5 | 6 10 3 2 | 22 153 | 48196 | -0.049587 |
|
|||
|
| 8 1 1 5 | 8 11 1 2 | 8 154 | 48254 | 0.044272 |
|
|||
|
| 7 1 2 5 | 14 10 1 2 | 38 153 | 48212 | -0.049587 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9747
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195055
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044199
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 99010
|
|||
|
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 0.9040866535 24.6014492867
|
|||
|
2 0.9184395125 24.9920104486
|
|||
|
3 0.9904474248 26.9514454167
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -106.489329393511767
|
|||
|
@@ 4 2 -106.474976534471821
|
|||
|
@@ 4 3 -106.402968622157232
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.6014 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7634 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3164 % / 0.9202 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9369
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 40 | | 0.690072 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.690072 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.022738 |
|
|||
|
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.022738 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9764
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198760
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022240
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.9920 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6690 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3270 % / 1.0040 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6099
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 40 | | 0.698083 |
|
|||
|
| 3 2 | 1 1 | 25 | | -0.698083 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.023121 |
|
|||
|
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.023121 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9878
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198665
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023074
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.9514 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7262 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2429 % / 1.0309 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8037
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 3 | 17 | | 0.977779 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | -0.026531 |
|
|||
|
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | 0.025157 |
|
|||
|
| 8 1 1 5 | 8 11 1 2 | 8 154 | (-) 48254 | -0.023825 |
|
|||
|
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | 0.025157 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9791
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198722
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022572
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 59136
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5814809703 15.8229020923
|
|||
|
2 0.6295801917 17.1317484860
|
|||
|
3 0.6992096171 19.0264615332
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -106.811935076731928
|
|||
|
@@ 5 2 -106.763835855330626
|
|||
|
@@ 5 3 -106.694206429920584
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8229 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7445 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2555 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7433
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 144 | | 0.919688 |
|
|||
|
| 5 1 | 1 3 | 57 | | 0.301546 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.047034 |
|
|||
|
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.063888 |
|
|||
|
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.099232 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9762
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195698
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041258
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1317 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3638 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6362 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5354
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 144 | | -0.269214 |
|
|||
|
| 1 5 | 2 2 | 145 | | 0.416113 |
|
|||
|
| 5 1 | 1 3 | 57 | | 0.835022 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.061249 |
|
|||
|
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.077450 |
|
|||
|
| 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.043824 |
|
|||
|
| 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.043824 |
|
|||
|
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.044469 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195309
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043063
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.0265 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7491 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2509 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7460
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 2 2 | 145 | | 0.880667 |
|
|||
|
| 5 1 | 1 3 | 57 | | -0.380103 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | -0.046500 |
|
|||
|
| 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | -0.046500 |
|
|||
|
| 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.077112 |
|
|||
|
| 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | 0.042102 |
|
|||
|
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.056065 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9671
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195703
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041235
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 118102
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5379324608 14.6378868695
|
|||
|
2 0.6231382785 16.9564551135
|
|||
|
3 0.6905522146 18.7908816289
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -106.855483586197067
|
|||
|
@@ 5 2 -106.770277768434340
|
|||
|
@@ 5 3 -106.702863832367825
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6379 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2677 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1479 % / 0.5844 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.6425
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 144 | | 0.880856 |
|
|||
|
| 5 1 | 1 3 | 57 | | 0.429721 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.018302 |
|
|||
|
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.018302 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9804
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199266
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017115
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9565 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6835 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2665 % / 1.0500 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6579
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 144 | | -0.397339 |
|
|||
|
| 1 5 | 2 2 | 145 | | 0.488803 |
|
|||
|
| 5 1 | 1 3 | 57 | | 0.758436 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.031818 |
|
|||
|
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | 0.026364 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198679
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022948
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7909 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6921 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2743 % / 1.0337 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6865
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 2 2 | 145 | | 0.854829 |
|
|||
|
| 5 1 | 1 3 | 57 | | -0.446022 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | -0.036045 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9649
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198688
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022873
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 54236
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5741921909 15.6245643166
|
|||
|
2 0.6299855096 17.1427777479
|
|||
|
3 0.9410469577 25.6071903262
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -106.819223856094197
|
|||
|
@@ 6 2 -106.763430537402172
|
|||
|
@@ 6 3 -106.452369089262518
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6246 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9405 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0595 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8614
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 100 | | 0.922624 |
|
|||
|
| 6 1 | 1 3 | 33 | | 0.313146 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.043951 |
|
|||
|
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.044165 |
|
|||
|
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.050390 |
|
|||
|
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.044905 |
|
|||
|
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.052533 |
|
|||
|
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | 0.064901 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9822
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195898
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040296
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1428 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8396 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1604 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7996
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 100 | | -0.317539 |
|
|||
|
| 6 1 | 1 3 | 33 | | 0.885751 |
|
|||
|
| 6 1 | 2 3 | 34 | | -0.255643 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.047612 |
|
|||
|
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.053151 |
|
|||
|
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.048137 |
|
|||
|
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.061720 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9808
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195795
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040794
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.6072 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4293 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5707 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5693
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 49 | | 0.836211 |
|
|||
|
| 6 1 | 2 3 | 34 | | 0.457019 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 2 | 14 12 1 1 | 98 57 | 9618 | -0.043615 |
|
|||
|
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.047095 |
|
|||
|
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.061725 |
|
|||
|
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.043147 |
|
|||
|
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | 0.055861 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9597
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195376
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042758
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108358
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5622014715 15.2982802447
|
|||
|
2 0.5993806859 16.3099781313
|
|||
|
3 0.9146541523 24.8890055579
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -106.831214575470767
|
|||
|
@@ 6 2 -106.794035361112549
|
|||
|
@@ 6 3 -106.478761894666491
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2983 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0420 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1684 % / 0.7896 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1678
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 100 | | 0.774029 |
|
|||
|
| 6 1 | 1 3 | 33 | | 0.587070 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.019770 |
|
|||
|
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.027261 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9721
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199040
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019576
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.3100 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8228 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2333 % / 0.9439 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1621
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 100 | | -0.611648 |
|
|||
|
| 6 1 | 1 3 | 33 | | 0.712578 |
|
|||
|
| 6 1 | 2 3 | 34 | | -0.310143 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023069 |
|
|||
|
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.025735 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9896
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198819
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021700
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.8890 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6482 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2740 % / 1.0778 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5427
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 49 | | -0.343676 |
|
|||
|
| 6 1 | 1 3 | 33 | | 0.330799 |
|
|||
|
| 6 1 | 2 3 | 34 | | 0.850650 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.035625 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198644
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023253
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 54236
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5741921909 15.6245643166
|
|||
|
2 0.6299855096 17.1427777479
|
|||
|
3 0.9410469577 25.6071903262
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -106.819223856094339
|
|||
|
@@ 7 2 -106.763430537402186
|
|||
|
@@ 7 3 -106.452369089262163
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6246 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9405 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0595 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8614
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 100 | | 0.922624 |
|
|||
|
| 7 1 | 1 3 | 33 | | 0.313146 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.044165 |
|
|||
|
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.043951 |
|
|||
|
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.050390 |
|
|||
|
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.044905 |
|
|||
|
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.052533 |
|
|||
|
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | 0.064901 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9822
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195898
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040296
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1428 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8396 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1604 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7996
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 100 | | -0.317539 |
|
|||
|
| 7 1 | 1 3 | 33 | | 0.885751 |
|
|||
|
| 7 1 | 2 3 | 34 | | -0.255643 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.048137 |
|
|||
|
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.053151 |
|
|||
|
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.047612 |
|
|||
|
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.061720 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9808
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195795
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040794
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.6072 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4293 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5707 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5693
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 57 | | 0.836211 |
|
|||
|
| 7 1 | 2 3 | 34 | | 0.457019 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 20 15 1 1 | 20 68 | 11410 | -0.043615 |
|
|||
|
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.047095 |
|
|||
|
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.061725 |
|
|||
|
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.043147 |
|
|||
|
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | 0.055861 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9597
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195376
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042758
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108358
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5622014715 15.2982802447
|
|||
|
2 0.5993806859 16.3099781313
|
|||
|
3 0.9146541523 24.8890055579
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -106.831214575470867
|
|||
|
@@ 7 2 -106.794035361112606
|
|||
|
@@ 7 3 -106.478761894666576
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2983 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0420 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1684 % / 0.7896 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1678
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 100 | | 0.774029 |
|
|||
|
| 7 1 | 1 3 | 33 | | 0.587070 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.019770 |
|
|||
|
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.027261 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9721
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199040
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019576
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.3100 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8228 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2333 % / 0.9439 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1621
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 100 | | -0.611648 |
|
|||
|
| 7 1 | 1 3 | 33 | | 0.712578 |
|
|||
|
| 7 1 | 2 3 | 34 | | -0.310143 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023069 |
|
|||
|
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.025735 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9896
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198819
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021700
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.8890 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6482 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2740 % / 1.0778 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5427
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 57 | | -0.343676 |
|
|||
|
| 7 1 | 1 3 | 33 | | 0.330799 |
|
|||
|
| 7 1 | 2 3 | 34 | | 0.850650 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.035625 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198644
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023253
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 49532
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.9065746775 24.6691518651
|
|||
|
2 0.9073547793 24.6903795130
|
|||
|
3 0.9677595839 26.3340778602
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -106.486841369459896
|
|||
|
@@ 8 2 -106.486061267730946
|
|||
|
@@ 8 3 -106.425656463089751
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.6692 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0346 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9654 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9212
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 41 | | 0.652820 |
|
|||
|
| 6 3 | 2 1 | 42 | | -0.226851 |
|
|||
|
| 7 2 | 1 1 | 25 | | 0.652820 |
|
|||
|
| 7 2 | 2 1 | 26 | | -0.226851 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.041906 |
|
|||
|
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.041906 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9792
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195994
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039827
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.6904 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8537 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1463 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5482
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 41 | | 0.651252 |
|
|||
|
| 6 3 | 2 1 | 42 | | -0.240340 |
|
|||
|
| 7 2 | 1 1 | 25 | | -0.651252 |
|
|||
|
| 7 2 | 2 1 | 26 | | 0.240340 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.007950 |
|
|||
|
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.007596 |
|
|||
|
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008693 |
|
|||
|
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.009680 |
|
|||
|
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.007485 |
|
|||
|
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.007793 |
|
|||
|
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.007596 |
|
|||
|
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008693 |
|
|||
|
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.009680 |
|
|||
|
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.007485 |
|
|||
|
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.007793 |
|
|||
|
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.007950 |
|
|||
|
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.013733 |
|
|||
|
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.014506 |
|
|||
|
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.013733 |
|
|||
|
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.014506 |
|
|||
|
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.007327 |
|
|||
|
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | -0.007327 |
|
|||
|
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | -0.017184 |
|
|||
|
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | 0.016556 |
|
|||
|
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.008487 |
|
|||
|
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.018784 |
|
|||
|
| 5 3 2 1 | 19 2 1 2 | 67 17 | 13791 | -0.009169 |
|
|||
|
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.007660 |
|
|||
|
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.012025 |
|
|||
|
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.012025 |
|
|||
|
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.008617 |
|
|||
|
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | -0.008617 |
|
|||
|
| 6 4 1 2 | 1 4 1 1 | 1 49 | 17373 | -0.008705 |
|
|||
|
| 2 4 5 2 | 14 4 2 1 | 113 49 | 17485 | 0.007657 |
|
|||
|
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.011882 |
|
|||
|
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.009981 |
|
|||
|
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.011882 |
|
|||
|
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.009981 |
|
|||
|
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.007609 |
|
|||
|
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.007609 |
|
|||
|
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.007845 |
|
|||
|
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | 0.008023 |
|
|||
|
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.013733 |
|
|||
|
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.014506 |
|
|||
|
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.013733 |
|
|||
|
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.014506 |
|
|||
|
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | -0.007327 |
|
|||
|
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.007327 |
|
|||
|
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.012025 |
|
|||
|
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | 0.017184 |
|
|||
|
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.008617 |
|
|||
|
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | -0.016556 |
|
|||
|
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.008487 |
|
|||
|
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.018784 |
|
|||
|
| 5 2 3 1 | 11 2 1 2 | 67 17 | 26559 | 0.009169 |
|
|||
|
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.007660 |
|
|||
|
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.012025 |
|
|||
|
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | -0.008617 |
|
|||
|
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.011882 |
|
|||
|
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.009981 |
|
|||
|
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.007609 |
|
|||
|
| 3 1 5 2 | 15 11 1 1 | 99 56 | 31037 | 0.008705 |
|
|||
|
| 3 1 5 2 | 13 12 1 1 | 97 57 | 31149 | -0.007657 |
|
|||
|
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.011882 |
|
|||
|
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.009981 |
|
|||
|
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.007609 |
|
|||
|
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.007845 |
|
|||
|
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | -0.008023 |
|
|||
|
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.007596 |
|
|||
|
| 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | -0.008688 |
|
|||
|
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008693 |
|
|||
|
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.022862 |
|
|||
|
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.015965 |
|
|||
|
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.013702 |
|
|||
|
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.007221 |
|
|||
|
| 8 1 1 1 | 6 4 1 3 | 6 58 | 41546 | 0.007374 |
|
|||
|
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.032457 |
|
|||
|
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.015651 |
|
|||
|
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.009680 |
|
|||
|
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.017872 |
|
|||
|
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.018565 |
|
|||
|
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | 0.013185 |
|
|||
|
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.029353 |
|
|||
|
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.012852 |
|
|||
|
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.024196 |
|
|||
|
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.007793 |
|
|||
|
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.014349 |
|
|||
|
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.028442 |
|
|||
|
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.020610 |
|
|||
|
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.014449 |
|
|||
|
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010165 |
|
|||
|
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.007596 |
|
|||
|
| 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | 0.008688 |
|
|||
|
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008693 |
|
|||
|
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.028442 |
|
|||
|
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.020610 |
|
|||
|
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.014449 |
|
|||
|
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010165 |
|
|||
|
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.032457 |
|
|||
|
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.015651 |
|
|||
|
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.009680 |
|
|||
|
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.017872 |
|
|||
|
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.018565 |
|
|||
|
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | -0.013185 |
|
|||
|
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.029353 |
|
|||
|
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.012852 |
|
|||
|
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.024196 |
|
|||
|
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.007793 |
|
|||
|
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.022862 |
|
|||
|
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.015965 |
|
|||
|
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.013702 |
|
|||
|
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.007221 |
|
|||
|
| 4 2 5 2 | 7 13 2 1 | 71 94 | 44203 | -0.007374 |
|
|||
|
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.014349 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9925
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196829
|
|||
|
|
|||
|
Printed all double excitations greater than 0.007095
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.3341 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8957 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1043 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8337
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 2 | 65 | | 0.975699 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.047260 |
|
|||
|
| 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.047260 |
|
|||
|
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | 0.047014 |
|
|||
|
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | 0.053714 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9806
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195853
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040518
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 98992
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8811137304 23.9763242503
|
|||
|
2 0.9048833248 24.6231278169
|
|||
|
3 0.9591444275 26.0996475306
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -106.512302316593662
|
|||
|
@@ 8 2 -106.488532722163455
|
|||
|
@@ 8 3 -106.434271619444161
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.9763 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1238 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2092 % / 0.6671 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6359
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 2 | 65 | | -0.246121 |
|
|||
|
| 6 3 | 1 1 | 41 | | 0.620621 |
|
|||
|
| 6 3 | 2 1 | 42 | | -0.271892 |
|
|||
|
| 7 2 | 1 1 | 25 | | 0.620621 |
|
|||
|
| 7 2 | 2 1 | 26 | | -0.271892 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 17 12 1 1 | 17 36 | (+) 5967 | 0.003782 |
|
|||
|
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | 0.006081 |
|
|||
|
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007739 |
|
|||
|
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.003999 |
|
|||
|
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.006863 |
|
|||
|
| 1 2 5 3 | 1 3 1 1 | 117 42 | (+) 7087 | 0.003782 |
|
|||
|
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | 0.006081 |
|
|||
|
| 1 8 5 5 | 24 5 2 1 | 167 59 | (-) 10027 | -0.004099 |
|
|||
|
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | 0.006061 |
|
|||
|
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006965 |
|
|||
|
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004625 |
|
|||
|
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.006233 |
|
|||
|
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.009251 |
|
|||
|
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.004827 |
|
|||
|
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004542 |
|
|||
|
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.009203 |
|
|||
|
| 5 3 2 1 | 19 2 1 2 | 67 17 | (-) 13791 | 0.004378 |
|
|||
|
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | 0.004045 |
|
|||
|
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.009448 |
|
|||
|
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.008720 |
|
|||
|
| 2 4 5 2 | 11 6 2 1 | 110 51 | (-) 17710 | -0.003862 |
|
|||
|
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | 0.004739 |
|
|||
|
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.004933 |
|
|||
|
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.003983 |
|
|||
|
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003799 |
|
|||
|
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004625 |
|
|||
|
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.006233 |
|
|||
|
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.006061 |
|
|||
|
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006965 |
|
|||
|
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | 0.004045 |
|
|||
|
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.009251 |
|
|||
|
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.004827 |
|
|||
|
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004542 |
|
|||
|
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.009203 |
|
|||
|
| 5 2 3 1 | 11 2 1 2 | 67 17 | (-) 26559 | 0.004378 |
|
|||
|
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.004933 |
|
|||
|
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.003983 |
|
|||
|
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.009448 |
|
|||
|
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.008720 |
|
|||
|
| 3 1 5 2 | 10 14 1 1 | 94 59 | (-) 31374 | 0.003862 |
|
|||
|
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | 0.004739 |
|
|||
|
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003799 |
|
|||
|
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.003765 |
|
|||
|
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.004626 |
|
|||
|
| 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | -0.004143 |
|
|||
|
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004163 |
|
|||
|
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.010782 |
|
|||
|
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.007579 |
|
|||
|
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.006433 |
|
|||
|
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.011750 |
|
|||
|
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.014971 |
|
|||
|
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.005056 |
|
|||
|
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.007356 |
|
|||
|
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.004658 |
|
|||
|
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | -0.006143 |
|
|||
|
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.008393 |
|
|||
|
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.007211 |
|
|||
|
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.008583 |
|
|||
|
| 7 1 2 1 | 12 3 1 3 | 36 57 | (+) 41504 | -0.003891 |
|
|||
|
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.006215 |
|
|||
|
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.013671 |
|
|||
|
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.005914 |
|
|||
|
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.011326 |
|
|||
|
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.003918 |
|
|||
|
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.006799 |
|
|||
|
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.012968 |
|
|||
|
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.009047 |
|
|||
|
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.006966 |
|
|||
|
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | -0.004527 |
|
|||
|
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.003765 |
|
|||
|
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.004626 |
|
|||
|
| 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | -0.004143 |
|
|||
|
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004163 |
|
|||
|
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.012968 |
|
|||
|
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.009047 |
|
|||
|
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.006966 |
|
|||
|
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.004527 |
|
|||
|
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.011750 |
|
|||
|
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.014971 |
|
|||
|
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.005056 |
|
|||
|
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.007356 |
|
|||
|
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.004658 |
|
|||
|
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | -0.006143 |
|
|||
|
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.008393 |
|
|||
|
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.007211 |
|
|||
|
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.008583 |
|
|||
|
| 6 2 3 2 | 4 13 1 1 | 44 94 | (+) 44176 | -0.003891 |
|
|||
|
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.006215 |
|
|||
|
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.013671 |
|
|||
|
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.005914 |
|
|||
|
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.011326 |
|
|||
|
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.003918 |
|
|||
|
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007739 |
|
|||
|
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.010782 |
|
|||
|
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.003999 |
|
|||
|
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.007579 |
|
|||
|
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.006863 |
|
|||
|
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.006433 |
|
|||
|
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.006799 |
|
|||
|
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.006372 |
|
|||
|
| 7 5 2 5 | 4 12 1 2 | 28 151 | (-) 48264 | 0.004445 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9920
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199122
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003744
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.6231 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7403 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2565 % / 1.0032 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8534
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 41 | | -0.656302 |
|
|||
|
| 6 3 | 2 1 | 42 | | 0.245811 |
|
|||
|
| 7 2 | 1 1 | 25 | | 0.656302 |
|
|||
|
| 7 2 | 2 1 | 26 | | -0.245811 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 1 11 1 1 | 117 35 | (-) 5897 | -0.005318 |
|
|||
|
| 5 2 1 3 | 19 3 2 1 | 47 42 | (-) 7017 | 0.005318 |
|
|||
|
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008236 |
|
|||
|
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007848 |
|
|||
|
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.004961 |
|
|||
|
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.006676 |
|
|||
|
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004961 |
|
|||
|
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | 0.006676 |
|
|||
|
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.021796 |
|
|||
|
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.016802 |
|
|||
|
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.017267 |
|
|||
|
| 6 3 1 1 | 16 4 2 3 | 32 34 | (-) 15694 | 0.008644 |
|
|||
|
| 5 3 2 1 | 17 2 1 2 | 65 17 | (+) 13789 | -0.008756 |
|
|||
|
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.010175 |
|
|||
|
| 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | 0.007604 |
|
|||
|
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.011515 |
|
|||
|
| 5 3 2 1 | 19 2 1 2 | 67 17 | (-) 13791 | -0.004876 |
|
|||
|
| 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | 0.007604 |
|
|||
|
| 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | -0.007350 |
|
|||
|
| 5 3 2 1 | 16 3 1 2 | 64 18 | (-) 13902 | 0.005257 |
|
|||
|
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.010308 |
|
|||
|
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.009524 |
|
|||
|
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | 0.005120 |
|
|||
|
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.005606 |
|
|||
|
| 6 7 1 5 | 5 7 1 2 | 5 103 | (-) 23533 | -0.004735 |
|
|||
|
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004961 |
|
|||
|
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.006676 |
|
|||
|
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.004961 |
|
|||
|
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006676 |
|
|||
|
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.021796 |
|
|||
|
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.016802 |
|
|||
|
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.017267 |
|
|||
|
| 7 2 1 1 | 16 4 2 3 | 32 34 | (-) 28462 | -0.008644 |
|
|||
|
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.010175 |
|
|||
|
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.011515 |
|
|||
|
| 5 2 3 1 | 11 2 1 2 | 67 17 | (-) 26559 | 0.004876 |
|
|||
|
| 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | 0.007350 |
|
|||
|
| 5 2 3 1 | 8 3 1 2 | 64 18 | (-) 26670 | -0.005257 |
|
|||
|
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.010308 |
|
|||
|
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.009524 |
|
|||
|
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.005120 |
|
|||
|
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.005606 |
|
|||
|
| 7 6 1 5 | 5 7 1 2 | 5 103 | (-) 36301 | 0.004735 |
|
|||
|
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.004933 |
|
|||
|
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.011930 |
|
|||
|
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.008742 |
|
|||
|
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.006815 |
|
|||
|
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.012852 |
|
|||
|
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.016614 |
|
|||
|
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.005367 |
|
|||
|
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.007911 |
|
|||
|
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005318 |
|
|||
|
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | -0.006522 |
|
|||
|
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.008999 |
|
|||
|
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.007917 |
|
|||
|
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.009470 |
|
|||
|
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.006631 |
|
|||
|
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.015035 |
|
|||
|
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.006517 |
|
|||
|
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.012378 |
|
|||
|
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.007343 |
|
|||
|
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.013904 |
|
|||
|
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.009741 |
|
|||
|
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.007384 |
|
|||
|
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | -0.004861 |
|
|||
|
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.004933 |
|
|||
|
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.013904 |
|
|||
|
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.009741 |
|
|||
|
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.007384 |
|
|||
|
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004861 |
|
|||
|
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.012852 |
|
|||
|
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.016614 |
|
|||
|
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.005367 |
|
|||
|
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.007911 |
|
|||
|
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.005318 |
|
|||
|
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.006522 |
|
|||
|
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.008999 |
|
|||
|
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | -0.007917 |
|
|||
|
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | 0.009470 |
|
|||
|
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | -0.006631 |
|
|||
|
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.015035 |
|
|||
|
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.006517 |
|
|||
|
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.012378 |
|
|||
|
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.008236 |
|
|||
|
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.011930 |
|
|||
|
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.008742 |
|
|||
|
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.007848 |
|
|||
|
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.006815 |
|
|||
|
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.007343 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9953
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198736
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004490
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.0996 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8378 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1588 % / 1.0033 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2221
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 2 | 65 | | 0.958660 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.023536 |
|
|||
|
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.023536 |
|
|||
|
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | -0.027556 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9596
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198834
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021561
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 167
|
|||
|
Number of t2 amplitudes : 59442
|
|||
|
Total number of amplitudes in ccsd : 59609
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -107.3934160469833046
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -107.4033421140088507
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -107.4034521964145341
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -107.4035986689136593
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -107.4036094628624909
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -107.4036045138141873
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -107.4036050867613881
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -107.4036051701354211
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -107.4036051537330678
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -107.4036051552303661
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -107.403605155230
|
|||
|
Final 2-norm of the CC vector function: 1.06265472D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -106.9604753446
|
|||
|
|
|||
|
Total RSTAR energy: -107.3934160470
|
|||
|
|
|||
|
Total CC3 energy: -107.4036051552
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 59609
|
|||
|
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= 0.730928
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6085481521 16.5594375759
|
|||
|
2 0.6348598012 17.2754139703
|
|||
|
3 0.7277352188 19.8026826422
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -106.795057003173554
|
|||
|
@@ 1 2 -106.768745354017284
|
|||
|
@@ 1 3 -106.675869936417442
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5594 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3122 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6878 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5091
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 140 | | 0.953468 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.082622 |
|
|||
|
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.071321 |
|
|||
|
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.052643 |
|
|||
|
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.052643 |
|
|||
|
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.048757 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9638
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195256
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043303
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.2754 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5233 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4767 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1544
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 55 | | 0.951770 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.082177 |
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.070147 |
|
|||
|
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.056129 |
|
|||
|
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.056129 |
|
|||
|
| 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | 0.050231 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9625
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194446
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046805
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.8027 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0801 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9199 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9865
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 56 | | 0.931718 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.100443 |
|
|||
|
| 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | 0.051423 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.066090 |
|
|||
|
| 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | -0.056405 |
|
|||
|
| 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | -0.056405 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9442
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193990
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048662
|
|||
|
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= 0.727735
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.608544 16.559331
|
|||
|
2 0.634855 17.275288
|
|||
|
3 0.727733 19.802620
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -106.675872235134520
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5593 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3122 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6878 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5091
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 140 | | 0.953468 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.082621 |
|
|||
|
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.071321 |
|
|||
|
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.052643 |
|
|||
|
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.052643 |
|
|||
|
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.048757 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9638
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195256
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043303
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.2753 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5233 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4767 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1544
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 55 | | 0.951771 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.082177 |
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.070145 |
|
|||
|
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.056129 |
|
|||
|
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.056129 |
|
|||
|
| 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | 0.050231 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9625
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194446
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046805
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.8026 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0801 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9199 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9865
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 56 | | 0.931719 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.100443 |
|
|||
|
| 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | 0.051423 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.066090 |
|
|||
|
| 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | -0.056405 |
|
|||
|
| 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | -0.056405 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9442
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193990
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048662
|
|||
|
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= 0.634855
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.608522 16.558736
|
|||
|
2 0.634879 17.275937
|
|||
|
|
|||
|
Converged root to diff. -0.000024 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -106.768726151027877
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5587 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3426 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6574 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5245
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 140 | | 0.953654 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.082187 |
|
|||
|
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.070928 |
|
|||
|
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.052487 |
|
|||
|
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.052487 |
|
|||
|
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.048637 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9639
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195287
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043162
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.2759 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5630 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4370 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1704
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 55 | | 0.952032 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.081601 |
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.069586 |
|
|||
|
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.056000 |
|
|||
|
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.056000 |
|
|||
|
| 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | 0.050053 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9626
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194487
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046635
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.608522
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.608518 16.558611
|
|||
|
|
|||
|
Converged root to diff. 0.000005 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -106.795087387818555
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5586 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3501 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6499 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5283
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 140 | | 0.953692 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.082079 |
|
|||
|
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.070837 |
|
|||
|
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.052448 |
|
|||
|
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.052448 |
|
|||
|
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.048593 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9639
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195295
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043127
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 119051
|
|||
|
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= 0.717522
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5458429622 14.8531425617
|
|||
|
2 0.6174444127 16.8015171427
|
|||
|
3 0.7149858307 19.4557541430
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -106.857762193067131
|
|||
|
@@ 1 2 -106.786160742515960
|
|||
|
@@ 1 3 -106.688619324561657
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8531 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1118 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2773 % / 0.6109 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5635
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 55 | | 0.631833 |
|
|||
|
| 5 5 | 1 2 | 140 | | 0.739613 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.026556 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9731
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199110
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018849
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8015 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1253 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4455 % / 1.4292 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2347
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 55 | | 0.731017 |
|
|||
|
| 1 1 | 2 3 | 56 | | -0.269566 |
|
|||
|
| 5 5 | 1 2 | 140 | | -0.601954 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.049840 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9858
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198116
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027384
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.4558 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2010 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4025 % / 1.3965 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3883
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 56 | | 0.935755 |
|
|||
|
| 5 5 | 1 2 | 140 | | -0.234909 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.037375 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.039826 |
|
|||
|
| 1 6 5 2 | 2 2 2 1 | 145 86 | (-) 39695 | 0.028340 |
|
|||
|
| 1 7 5 3 | 2 2 2 1 | 145 102 | (-) 39711 | 0.028340 |
|
|||
|
| 1 1 5 5 | 2 1 2 2 | 145 144 | (-) 39753 | -0.027015 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9675
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198193
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026825
|
|||
|
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= 0.714986
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.545839 14.853041
|
|||
|
2 0.617438 16.801335
|
|||
|
3 0.714979 19.455581
|
|||
|
|
|||
|
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -106.688625701494715
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8530 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1118 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2773 % / 0.6109 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5635
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 55 | | 0.631833 |
|
|||
|
| 5 5 | 1 2 | 140 | | 0.739613 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.026556 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9731
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199110
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018849
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8013 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1253 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4455 % / 1.4292 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2347
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 55 | | 0.731019 |
|
|||
|
| 1 1 | 2 3 | 56 | | -0.269564 |
|
|||
|
| 5 5 | 1 2 | 140 | | -0.601952 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.049840 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9858
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198116
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027384
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.4556 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2010 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4025 % / 1.3965 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3883
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 56 | | 0.935756 |
|
|||
|
| 5 5 | 1 2 | 140 | | -0.234904 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.037375 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.039826 |
|
|||
|
| 1 6 5 2 | 2 2 2 1 | 145 86 | (-) 39695 | 0.028340 |
|
|||
|
| 1 7 5 3 | 2 2 2 1 | 145 102 | (-) 39711 | 0.028340 |
|
|||
|
| 1 1 5 5 | 2 1 2 2 | 145 144 | (-) 39753 | -0.027015 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9675
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198193
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026825
|
|||
|
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= 0.617438
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.545796 14.851856
|
|||
|
2 0.617457 16.801867
|
|||
|
|
|||
|
Converged root to diff. -0.000020 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -106.786147889891780
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8519 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1168 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2749 % / 0.6083 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5934
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 55 | | 0.631756 |
|
|||
|
| 5 5 | 1 2 | 140 | | 0.739720 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.026359 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9731
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199115
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018796
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8019 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1400 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4421 % / 1.4179 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2639
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 55 | | 0.731289 |
|
|||
|
| 1 1 | 2 3 | 56 | | -0.269580 |
|
|||
|
| 5 5 | 1 2 | 140 | | -0.601740 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.049471 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198131
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027276
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.545796
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.545767 14.851072
|
|||
|
|
|||
|
Converged root to diff. 0.000029 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -106.857838277818303
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8511 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1202 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2732 % / 0.6066 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6143
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 55 | | 0.631761 |
|
|||
|
| 5 5 | 1 2 | 140 | | 0.739741 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.026214 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9732
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199118
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018759
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 54244
|
|||
|
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= 0.908847
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6084607567 16.5570594274
|
|||
|
2 0.6222969373 16.9335610541
|
|||
|
3 0.9046448734 24.6166392240
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -106.795144398526048
|
|||
|
@@ 2 2 -106.781308217909853
|
|||
|
@@ 2 3 -106.498960281816068
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5571 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5683 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4317 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1726
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 31 | | 0.607743 |
|
|||
|
| 6 5 | 1 2 | 97 | | 0.748245 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.065078 |
|
|||
|
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.047912 |
|
|||
|
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.048887 |
|
|||
|
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.072700 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9713
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194492
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046612
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9336 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7232 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2768 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2368
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 31 | | 0.746665 |
|
|||
|
| 6 5 | 1 2 | 97 | | -0.595845 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.083952 |
|
|||
|
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.047401 |
|
|||
|
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.048358 |
|
|||
|
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.047991 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9625
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194652
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045943
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.6166 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6520 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3480 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2070
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 46 | | 0.944793 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.063457 |
|
|||
|
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | 0.077537 |
|
|||
|
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.058451 |
|
|||
|
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.047063 |
|
|||
|
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.048526 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9543
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194579
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046252
|
|||
|
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= 0.904645
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.608458 16.556971
|
|||
|
2 0.622295 16.933500
|
|||
|
3 0.904643 24.616577
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -106.498962581225129
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5570 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5683 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4317 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1726
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 31 | | 0.607745 |
|
|||
|
| 6 5 | 1 2 | 97 | | 0.748244 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.065078 |
|
|||
|
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.047912 |
|
|||
|
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.048887 |
|
|||
|
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.072700 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9713
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194492
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046612
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9335 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7233 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2767 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2369
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 31 | | 0.746619 |
|
|||
|
| 6 5 | 1 2 | 97 | | -0.595902 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.083947 |
|
|||
|
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.047397 |
|
|||
|
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.048356 |
|
|||
|
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.047989 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9625
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194652
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045942
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.6166 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6520 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3480 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2070
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 46 | | 0.944793 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.063457 |
|
|||
|
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | 0.077537 |
|
|||
|
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.058451 |
|
|||
|
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.047063 |
|
|||
|
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.048526 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9543
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194579
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046252
|
|||
|
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= 0.622295
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.608401 16.555439
|
|||
|
2 0.622369 16.935517
|
|||
|
|
|||
|
Converged root to diff. -0.000074 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -106.781236333840710
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5554 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6739 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3261 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2161
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 31 | | 0.605303 |
|
|||
|
| 6 5 | 1 2 | 97 | | 0.750863 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.063498 |
|
|||
|
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.046837 |
|
|||
|
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.048277 |
|
|||
|
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.071494 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9715
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194601
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046157
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9355 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8372 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1628 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2860
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 31 | | 0.746494 |
|
|||
|
| 6 5 | 1 2 | 97 | | -0.597039 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.082091 |
|
|||
|
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.046253 |
|
|||
|
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.047957 |
|
|||
|
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.047572 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9629
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194769
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045443
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.608401
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.608400 16.555407
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -106.795205126401527
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5554 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6779 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3221 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2178
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 31 | | 0.605324 |
|
|||
|
| 6 5 | 1 2 | 97 | | 0.750874 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.063451 |
|
|||
|
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.046805 |
|
|||
|
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.048250 |
|
|||
|
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.071447 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9715
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194605
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046139
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108376
|
|||
|
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= 0.879845
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5429941799 14.7756232531
|
|||
|
2 0.6110285829 16.6269335331
|
|||
|
3 0.8780631977 23.8933150338
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -106.860610975326722
|
|||
|
@@ 2 2 -106.792576572310878
|
|||
|
@@ 2 3 -106.525541957508111
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7756 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9682 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1881 % / 0.8437 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7939
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 31 | | 0.262297 |
|
|||
|
| 6 5 | 1 2 | 97 | | 0.897829 |
|
|||
|
| 6 5 | 2 2 | 98 | | -0.325456 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | -0.025550 |
|
|||
|
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.021028 |
|
|||
|
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.024156 |
|
|||
|
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.021894 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198966
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020315
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6269 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2565 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3966 % / 1.3469 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5070
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 31 | | 0.945513 |
|
|||
|
| 6 5 | 1 2 | 97 | | -0.228733 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.036265 |
|
|||
|
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.034124 |
|
|||
|
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.028273 |
|
|||
|
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.028421 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9749
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198249
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026408
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.8933 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3951 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3470 % / 1.2579 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8300
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 46 | | -0.449127 |
|
|||
|
| 6 5 | 1 2 | 97 | | 0.311375 |
|
|||
|
| 6 5 | 2 2 | 98 | | 0.806661 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | -0.052227 |
|
|||
|
| 5 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | -0.025602 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9761
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198389
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025337
|
|||
|
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= 0.878063
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.542992 14.775556
|
|||
|
2 0.611024 16.626807
|
|||
|
3 0.878060 23.893239
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -106.525544768490164
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7756 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9682 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1881 % / 0.8437 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7938
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 31 | | 0.262303 |
|
|||
|
| 6 5 | 1 2 | 97 | | 0.897829 |
|
|||
|
| 6 5 | 2 2 | 98 | | -0.325452 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | -0.025550 |
|
|||
|
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.021028 |
|
|||
|
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.024156 |
|
|||
|
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.021894 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198966
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020315
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6268 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2565 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3966 % / 1.3469 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5070
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 31 | | 0.945510 |
|
|||
|
| 6 5 | 1 2 | 97 | | -0.228743 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.036265 |
|
|||
|
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.034124 |
|
|||
|
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.028273 |
|
|||
|
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.028421 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9749
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198249
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026408
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.8932 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3951 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3470 % / 1.2579 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8300
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 46 | | -0.449127 |
|
|||
|
| 6 5 | 1 2 | 97 | | 0.311367 |
|
|||
|
| 6 5 | 2 2 | 98 | | 0.806664 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | -0.052227 |
|
|||
|
| 5 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | -0.025602 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9761
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198389
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025337
|
|||
|
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= 0.611024
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.542932 14.773937
|
|||
|
2 0.611048 16.627464
|
|||
|
|
|||
|
Converged root to diff. -0.000024 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -106.792557082774110
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7739 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9825 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1853 % / 0.8322 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8633
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 31 | | 0.262931 |
|
|||
|
| 6 5 | 1 2 | 97 | | 0.897859 |
|
|||
|
| 6 5 | 2 2 | 98 | | -0.325083 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | -0.025130 |
|
|||
|
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.020896 |
|
|||
|
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.023997 |
|
|||
|
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.021632 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198980
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020174
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6275 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2929 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3881 % / 1.3190 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5880
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 31 | | 0.945416 |
|
|||
|
| 6 5 | 1 2 | 97 | | -0.229796 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.035526 |
|
|||
|
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.033459 |
|
|||
|
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.028069 |
|
|||
|
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.028206 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9750
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198286
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026131
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.542932
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.542920 14.773608
|
|||
|
|
|||
|
Converged root to diff. 0.000012 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -106.860685020656163
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7736 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9855 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1847 % / 0.8299 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8776
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 31 | | 0.262949 |
|
|||
|
| 6 5 | 1 2 | 97 | | 0.897897 |
|
|||
|
| 6 5 | 2 2 | 98 | | -0.325014 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | -0.025054 |
|
|||
|
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.020868 |
|
|||
|
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.023966 |
|
|||
|
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.021581 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198983
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020145
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 54244
|
|||
|
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= 0.908847
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6084607567 16.5570594274
|
|||
|
2 0.6222969373 16.9335610541
|
|||
|
3 0.9046448734 24.6166392240
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -106.795144398526034
|
|||
|
@@ 3 2 -106.781308217909796
|
|||
|
@@ 3 3 -106.498960281816082
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5571 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5683 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4317 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1726
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 31 | | 0.607743 |
|
|||
|
| 7 5 | 1 2 | 97 | | 0.748245 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.065078 |
|
|||
|
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.047912 |
|
|||
|
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.048887 |
|
|||
|
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.072700 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9713
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194492
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046612
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9336 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7232 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2768 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2368
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 31 | | 0.746665 |
|
|||
|
| 7 5 | 1 2 | 97 | | -0.595845 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.083952 |
|
|||
|
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.047401 |
|
|||
|
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.047991 |
|
|||
|
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.048358 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9625
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194652
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045943
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.6166 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6520 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3480 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2070
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 54 | | 0.944793 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.063457 |
|
|||
|
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | 0.077537 |
|
|||
|
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.047063 |
|
|||
|
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.058451 |
|
|||
|
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.048526 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9543
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194579
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046252
|
|||
|
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= 0.904645
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.608458 16.556971
|
|||
|
2 0.622295 16.933500
|
|||
|
3 0.904643 24.616577
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -106.498962581225157
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5570 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5683 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4317 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1726
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 31 | | 0.607745 |
|
|||
|
| 7 5 | 1 2 | 97 | | 0.748244 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.065078 |
|
|||
|
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.047912 |
|
|||
|
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.048887 |
|
|||
|
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.072700 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9713
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194492
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046612
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9335 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7233 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2767 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2369
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 31 | | 0.746619 |
|
|||
|
| 7 5 | 1 2 | 97 | | -0.595902 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.083947 |
|
|||
|
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.047397 |
|
|||
|
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.047989 |
|
|||
|
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.048356 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9625
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194652
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045942
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.6166 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6520 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3480 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2070
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 54 | | 0.944793 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.063457 |
|
|||
|
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | 0.077537 |
|
|||
|
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.047063 |
|
|||
|
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.058451 |
|
|||
|
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.048526 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9543
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194579
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046252
|
|||
|
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= 0.622295
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.608401 16.555439
|
|||
|
2 0.622369 16.935517
|
|||
|
|
|||
|
Converged root to diff. -0.000074 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -106.781236333840653
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5554 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6739 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3261 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2161
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 31 | | 0.605303 |
|
|||
|
| 7 5 | 1 2 | 97 | | 0.750863 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.063498 |
|
|||
|
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.046837 |
|
|||
|
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.048277 |
|
|||
|
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.071494 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9715
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194601
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046157
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9355 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8372 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1628 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2860
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 31 | | 0.746494 |
|
|||
|
| 7 5 | 1 2 | 97 | | -0.597039 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.082091 |
|
|||
|
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.046253 |
|
|||
|
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.047572 |
|
|||
|
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.047957 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9629
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194769
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045443
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.608401
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.608400 16.555407
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -106.795205126401513
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5554 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6779 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3221 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2178
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 31 | | 0.605324 |
|
|||
|
| 7 5 | 1 2 | 97 | | 0.750874 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.063451 |
|
|||
|
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.046805 |
|
|||
|
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.048250 |
|
|||
|
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.071447 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9715
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194605
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046139
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108376
|
|||
|
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= 0.879845
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5429941799 14.7756232531
|
|||
|
2 0.6110285829 16.6269335331
|
|||
|
3 0.8780631977 23.8933150338
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -106.860610975326736
|
|||
|
@@ 3 2 -106.792576572310779
|
|||
|
@@ 3 3 -106.525541957508196
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7756 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9682 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1881 % / 0.8437 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7939
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 31 | | 0.262297 |
|
|||
|
| 7 5 | 1 2 | 97 | | 0.897829 |
|
|||
|
| 7 5 | 2 2 | 98 | | -0.325456 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | -0.025550 |
|
|||
|
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.024156 |
|
|||
|
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.021028 |
|
|||
|
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.021894 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198966
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020315
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6269 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2565 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3966 % / 1.3469 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5070
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 31 | | 0.945513 |
|
|||
|
| 7 5 | 1 2 | 97 | | -0.228733 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.036265 |
|
|||
|
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.034124 |
|
|||
|
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.028421 |
|
|||
|
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.028273 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9749
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198249
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026408
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.8933 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3951 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3470 % / 1.2579 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8300
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 54 | | -0.449127 |
|
|||
|
| 7 5 | 1 2 | 97 | | 0.311375 |
|
|||
|
| 7 5 | 2 2 | 98 | | 0.806661 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | -0.052227 |
|
|||
|
| 8 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | -0.025602 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9761
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198389
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025337
|
|||
|
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= 0.878063
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.542992 14.775556
|
|||
|
2 0.611024 16.626807
|
|||
|
3 0.878060 23.893239
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -106.525544768490249
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7756 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9682 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1881 % / 0.8437 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7938
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 31 | | 0.262303 |
|
|||
|
| 7 5 | 1 2 | 97 | | 0.897829 |
|
|||
|
| 7 5 | 2 2 | 98 | | -0.325452 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | -0.025550 |
|
|||
|
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.024156 |
|
|||
|
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.021028 |
|
|||
|
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.021894 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198966
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020315
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6268 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2565 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3966 % / 1.3469 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5070
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 31 | | 0.945510 |
|
|||
|
| 7 5 | 1 2 | 97 | | -0.228743 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.036265 |
|
|||
|
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.034124 |
|
|||
|
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.028421 |
|
|||
|
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.028273 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9749
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198249
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026408
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.8932 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3951 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3470 % / 1.2579 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8300
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 54 | | -0.449127 |
|
|||
|
| 7 5 | 1 2 | 97 | | 0.311367 |
|
|||
|
| 7 5 | 2 2 | 98 | | 0.806664 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | -0.052227 |
|
|||
|
| 8 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | -0.025602 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9761
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198389
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025337
|
|||
|
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= 0.611024
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.542932 14.773937
|
|||
|
2 0.611048 16.627464
|
|||
|
|
|||
|
Converged root to diff. -0.000024 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -106.792557082774010
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7739 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9825 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1853 % / 0.8322 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8633
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 31 | | 0.262931 |
|
|||
|
| 7 5 | 1 2 | 97 | | 0.897859 |
|
|||
|
| 7 5 | 2 2 | 98 | | -0.325083 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | -0.025130 |
|
|||
|
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.023997 |
|
|||
|
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.020896 |
|
|||
|
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.021632 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198980
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020174
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6275 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2929 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3881 % / 1.3190 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5880
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 31 | | 0.945416 |
|
|||
|
| 7 5 | 1 2 | 97 | | -0.229796 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.035526 |
|
|||
|
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.033459 |
|
|||
|
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.028206 |
|
|||
|
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.028069 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9750
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198286
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026131
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.542932
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.542920 14.773608
|
|||
|
|
|||
|
Converged root to diff. 0.000012 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -106.860685020656177
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7736 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9855 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1847 % / 0.8299 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8776
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 31 | | 0.262949 |
|
|||
|
| 7 5 | 1 2 | 97 | | 0.897897 |
|
|||
|
| 7 5 | 2 2 | 98 | | -0.325014 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | -0.025054 |
|
|||
|
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.023966 |
|
|||
|
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.020868 |
|
|||
|
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.021581 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198983
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020145
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 49540
|
|||
|
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= 1.002637
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.9092735464 24.7425918241
|
|||
|
2 0.9133156755 24.8525837515
|
|||
|
3 0.9993265026 27.1930574147
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -106.494331608793118
|
|||
|
@@ 4 2 -106.490289479712160
|
|||
|
@@ 4 3 -106.404278652584566
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.7426 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8385 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1615 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2865
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 40 | | 0.682778 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.682778 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.056491 |
|
|||
|
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.048146 |
|
|||
|
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.048146 |
|
|||
|
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.056491 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9713
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194770
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045438
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.8526 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7175 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2825 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2344
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 40 | | 0.683859 |
|
|||
|
| 3 2 | 1 1 | 25 | | -0.683859 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.055946 |
|
|||
|
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.048144 |
|
|||
|
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.048144 |
|
|||
|
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.055946 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9727
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194646
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045967
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.1931 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.3212 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.6788 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7380
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 3 | 17 | | 0.960228 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | 0.077623 |
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.066575 |
|
|||
|
| 8 1 1 5 | 6 10 3 2 | 22 153 | 48196 | -0.054930 |
|
|||
|
| 7 1 2 5 | 14 10 1 2 | 38 153 | 48212 | -0.054930 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9688
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193206
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051687
|
|||
|
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= 0.999327
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.909274 24.742613
|
|||
|
2 0.913316 24.852603
|
|||
|
3 0.999326 27.193054
|
|||
|
|
|||
|
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 -106.404278794271846
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.7426 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8399 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1601 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2871
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 40 | | 0.682783 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.682783 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.056479 |
|
|||
|
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.048139 |
|
|||
|
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.048139 |
|
|||
|
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.056479 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9713
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194772
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045432
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.8526 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7189 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2811 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2350
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 40 | | 0.683865 |
|
|||
|
| 3 2 | 1 1 | 25 | | -0.683865 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.055935 |
|
|||
|
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.048137 |
|
|||
|
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.048137 |
|
|||
|
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.055935 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9727
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194647
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045961
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.1931 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.3212 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.6788 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7380
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 3 | 17 | | 0.960227 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | 0.077623 |
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.066575 |
|
|||
|
| 8 1 1 5 | 6 10 3 2 | 22 153 | 48196 | -0.054930 |
|
|||
|
| 7 1 2 5 | 14 10 1 2 | 38 153 | 48212 | -0.054930 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9688
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193206
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051687
|
|||
|
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= 0.913316
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.909305 24.743459
|
|||
|
2 0.913348 24.853454
|
|||
|
|
|||
|
Converged root to diff. -0.000031 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -106.490257510236560
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.7435 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8801 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1199 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3049
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 40 | | 0.682928 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.682928 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.056059 |
|
|||
|
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.047773 |
|
|||
|
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.047773 |
|
|||
|
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.056059 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9714
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194813
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045254
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.8535 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7610 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2390 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2530
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 40 | | 0.684018 |
|
|||
|
| 3 2 | 1 1 | 25 | | -0.684018 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.055519 |
|
|||
|
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.047773 |
|
|||
|
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.047773 |
|
|||
|
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.055519 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9729
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194691
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045778
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.909305
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.909303 24.743381
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -106.494302599386671
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.7434 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8801 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1199 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3049
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 40 | | 0.682928 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.682928 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.056059 |
|
|||
|
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.047773 |
|
|||
|
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.047773 |
|
|||
|
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.056059 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9714
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194813
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045254
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 99010
|
|||
|
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= 0.990447
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.9006892664 24.5090016821
|
|||
|
2 0.9144916759 24.8845843501
|
|||
|
3 0.9885533771 26.8999057569
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -106.502915888819231
|
|||
|
@@ 4 2 -106.489113479317965
|
|||
|
@@ 4 3 -106.415051778109316
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.5090 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3271 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4423 % / 1.2307 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6665
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 40 | | 0.689294 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.689294 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.028598 |
|
|||
|
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.028598 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198320
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025868
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.8846 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1939 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4592 % / 1.3470 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3734
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 40 | | 0.696386 |
|
|||
|
| 3 2 | 1 1 | 25 | | -0.696386 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.029183 |
|
|||
|
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.029183 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9857
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198186
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026879
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.8999 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3551 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3276 % / 1.3174 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7326
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 3 | 17 | | 0.977161 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | -0.032207 |
|
|||
|
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | 0.027874 |
|
|||
|
| 8 1 1 5 | 8 11 1 2 | 8 154 | (-) 48254 | -0.026665 |
|
|||
|
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | 0.027874 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9788
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198348
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025651
|
|||
|
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= 0.988553
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.900684 24.508869
|
|||
|
2 0.914487 24.884448
|
|||
|
3 0.988550 26.899817
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -106.415055038565384
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.5089 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3271 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4423 % / 1.2307 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6665
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 40 | | 0.689294 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.689294 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.028598 |
|
|||
|
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.028598 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198320
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025868
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.8844 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1939 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4592 % / 1.3470 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3734
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 40 | | 0.696386 |
|
|||
|
| 3 2 | 1 1 | 25 | | -0.696386 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.029183 |
|
|||
|
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.029183 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9857
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198186
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026879
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.8998 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3551 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3276 % / 1.3174 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7326
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 3 | 17 | | 0.977161 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | -0.032207 |
|
|||
|
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | 0.027874 |
|
|||
|
| 8 1 1 5 | 8 11 1 2 | 8 154 | (-) 48254 | -0.026665 |
|
|||
|
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | 0.027874 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9788
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198348
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025651
|
|||
|
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= 0.914487
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.900698 24.509244
|
|||
|
2 0.914516 24.885245
|
|||
|
|
|||
|
Converged root to diff. -0.000029 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -106.489089201888149
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.5092 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3395 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4384 % / 1.2221 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6957
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 40 | | 0.689339 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.689339 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.028415 |
|
|||
|
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.028415 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9757
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198333
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025772
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.8852 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2076 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4551 % / 1.3372 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4022
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 40 | | 0.696437 |
|
|||
|
| 3 2 | 1 1 | 25 | | -0.696437 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.028989 |
|
|||
|
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.028989 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9858
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198200
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026776
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.900698
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.900705 24.509422
|
|||
|
|
|||
|
Converged root to diff. -0.000007 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -106.502900452157206
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.5094 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3416 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4378 % / 1.2206 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7006
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 40 | | 0.689346 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.689346 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.028390 |
|
|||
|
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.028390 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9757
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198335
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025756
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 59136
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.699210
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5798799879 15.7793371470
|
|||
|
2 0.6268662984 17.0578996935
|
|||
|
3 0.6975462587 18.9811992488
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -106.823725167308339
|
|||
|
@@ 5 2 -106.776738856850230
|
|||
|
@@ 5 3 -106.706058896564400
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7793 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7965 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2035 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2683
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 144 | | 0.914061 |
|
|||
|
| 5 1 | 1 3 | 57 | | 0.303386 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.052787 |
|
|||
|
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.070449 |
|
|||
|
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.114659 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9739
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194727
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045622
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.0579 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0827 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9173 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9874
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 144 | | -0.277048 |
|
|||
|
| 1 5 | 2 2 | 145 | | 0.399297 |
|
|||
|
| 5 1 | 1 3 | 57 | | 0.832981 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.073756 |
|
|||
|
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.090904 |
|
|||
|
| 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.049692 |
|
|||
|
| 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.049692 |
|
|||
|
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.050715 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9753
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193992
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048651
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.9812 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6398 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3602 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2019
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 2 2 | 145 | | 0.883535 |
|
|||
|
| 5 1 | 1 3 | 57 | | -0.360634 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | -0.052458 |
|
|||
|
| 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | -0.052458 |
|
|||
|
| 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.090012 |
|
|||
|
| 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | 0.048373 |
|
|||
|
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.067391 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9650
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194566
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046304
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.697546
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.579880 15.779329
|
|||
|
2 0.626865 17.057874
|
|||
|
3 0.697545 18.981172
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -106.706059896205147
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7793 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7965 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2035 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2683
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 144 | | 0.914062 |
|
|||
|
| 5 1 | 1 3 | 57 | | 0.303386 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.052787 |
|
|||
|
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.070449 |
|
|||
|
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.114659 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9739
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194727
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045622
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.0579 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0827 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9173 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9874
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 144 | | -0.277045 |
|
|||
|
| 1 5 | 2 2 | 145 | | 0.399298 |
|
|||
|
| 5 1 | 1 3 | 57 | | 0.832982 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.073756 |
|
|||
|
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.090904 |
|
|||
|
| 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.049692 |
|
|||
|
| 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.049692 |
|
|||
|
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.050715 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9753
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193992
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048651
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.9812 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6398 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3602 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2019
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 2 2 | 145 | | 0.883535 |
|
|||
|
| 5 1 | 1 3 | 57 | | -0.360634 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | -0.052458 |
|
|||
|
| 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | -0.052458 |
|
|||
|
| 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.090012 |
|
|||
|
| 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | 0.048373 |
|
|||
|
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.067391 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9650
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194566
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046304
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.626865
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.579892 15.779660
|
|||
|
2 0.626883 17.058358
|
|||
|
|
|||
|
Converged root to diff. -0.000018 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -106.776721997384826
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7797 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8194 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1806 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2782
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 144 | | 0.914166 |
|
|||
|
| 5 1 | 1 3 | 57 | | 0.303467 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.052656 |
|
|||
|
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.070280 |
|
|||
|
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.114249 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9739
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194751
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045522
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.0584 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.1144 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.8856 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9988
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 144 | | -0.277066 |
|
|||
|
| 1 5 | 2 2 | 145 | | 0.399390 |
|
|||
|
| 5 1 | 1 3 | 57 | | 0.833120 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.073402 |
|
|||
|
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.090530 |
|
|||
|
| 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.049593 |
|
|||
|
| 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.049593 |
|
|||
|
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.050527 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9754
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194025
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048520
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.579892
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.579900 15.779881
|
|||
|
|
|||
|
Converged root to diff. -0.000008 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -106.823705190435476
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7799 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8341 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1659 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2846
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 144 | | 0.914241 |
|
|||
|
| 5 1 | 1 3 | 57 | | 0.303487 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.052564 |
|
|||
|
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.070174 |
|
|||
|
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.113991 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9740
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194766
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045457
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 118102
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.690552
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5378459751 14.6355334741
|
|||
|
2 0.6214341762 16.9100841289
|
|||
|
3 0.6890153357 18.7490610256
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -106.865759180136067
|
|||
|
@@ 5 2 -106.782170979061448
|
|||
|
@@ 5 3 -106.714589819555158
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6355 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1115 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1817 % / 0.7068 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5614
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 144 | | 0.879561 |
|
|||
|
| 5 1 | 1 3 | 57 | | 0.430614 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.020251 |
|
|||
|
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.020251 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9797
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199109
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018853
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9101 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2892 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3537 % / 1.3571 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5797
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 144 | | -0.398987 |
|
|||
|
| 1 5 | 2 2 | 145 | | 0.473166 |
|
|||
|
| 5 1 | 1 3 | 57 | | 0.764916 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.039412 |
|
|||
|
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | 0.030894 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198282
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026160
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7491 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3393 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3474 % / 1.3134 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6951
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 2 2 | 145 | | 0.865742 |
|
|||
|
| 5 1 | 1 3 | 57 | | -0.423338 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | -0.043314 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9647
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198332
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025774
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.689015
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.537844 14.635481
|
|||
|
2 0.621430 16.909979
|
|||
|
3 0.689012 18.748967
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -106.714593263701786
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6355 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1115 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1817 % / 0.7068 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5614
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 144 | | 0.879561 |
|
|||
|
| 5 1 | 1 3 | 57 | | 0.430615 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.020251 |
|
|||
|
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.020251 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9797
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199109
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018853
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9100 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2892 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3537 % / 1.3571 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5796
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 144 | | -0.398990 |
|
|||
|
| 1 5 | 2 2 | 145 | | 0.473155 |
|
|||
|
| 5 1 | 1 3 | 57 | | 0.764921 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.039412 |
|
|||
|
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | 0.030895 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198282
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026160
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7490 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3393 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3474 % / 1.3134 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6951
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 2 2 | 145 | | 0.865748 |
|
|||
|
| 5 1 | 1 3 | 57 | | -0.423329 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | -0.043314 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9647
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198332
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025774
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.621430
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.537823 14.634915
|
|||
|
2 0.621427 16.909880
|
|||
|
|
|||
|
Converged root to diff. 0.000004 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -106.782178494548944
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6349 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1144 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1810 % / 0.7046 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5790
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 144 | | 0.879524 |
|
|||
|
| 5 1 | 1 3 | 57 | | 0.430737 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.020222 |
|
|||
|
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.020222 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199112
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018821
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9099 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2980 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3518 % / 1.3502 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5997
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 144 | | -0.399135 |
|
|||
|
| 1 5 | 2 2 | 145 | | 0.473148 |
|
|||
|
| 5 1 | 1 3 | 57 | | 0.764911 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.039214 |
|
|||
|
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | 0.030778 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9853
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198291
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026092
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.537823
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.537800 14.634279
|
|||
|
|
|||
|
Converged root to diff. 0.000023 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -106.865805283192870
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6343 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1184 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1802 % / 0.7014 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6036
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 144 | | 0.879533 |
|
|||
|
| 5 1 | 1 3 | 57 | | 0.430764 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.020182 |
|
|||
|
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.020182 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199116
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018778
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 54236
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.941047
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5734955684 15.6056082537
|
|||
|
2 0.6279127152 17.0863741444
|
|||
|
3 0.9363363397 25.4790078893
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -106.830109586855968
|
|||
|
@@ 6 2 -106.775692440002075
|
|||
|
@@ 6 3 -106.467268815531170
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6056 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9548 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0452 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3383
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 100 | | 0.915292 |
|
|||
|
| 6 1 | 1 3 | 33 | | 0.318667 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.048951 |
|
|||
|
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.049395 |
|
|||
|
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.058146 |
|
|||
|
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.051795 |
|
|||
|
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.060545 |
|
|||
|
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | 0.077330 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9797
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194890
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044923
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.0864 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6780 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3220 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2178
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 100 | | -0.321506 |
|
|||
|
| 6 1 | 1 3 | 33 | | 0.878894 |
|
|||
|
| 6 1 | 2 3 | 34 | | -0.251873 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.053628 |
|
|||
|
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.059508 |
|
|||
|
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.056437 |
|
|||
|
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.076499 |
|
|||
|
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.049010 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9783
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194605
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046139
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.4790 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.8709 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.1291 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9135
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 49 | | 0.849242 |
|
|||
|
| 6 1 | 2 3 | 34 | | 0.419762 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051541 |
|
|||
|
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.052692 |
|
|||
|
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.060255 |
|
|||
|
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.050277 |
|
|||
|
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.077520 |
|
|||
|
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.049660 |
|
|||
|
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | 0.071787 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9605
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193774
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049514
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.936336
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.573493 15.605529
|
|||
|
2 0.627910 17.086304
|
|||
|
3 0.936340 25.479119
|
|||
|
|
|||
|
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -106.467264747989773
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6055 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9548 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0452 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3383
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 100 | | 0.915292 |
|
|||
|
| 6 1 | 1 3 | 33 | | 0.318665 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.048951 |
|
|||
|
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.049395 |
|
|||
|
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.058146 |
|
|||
|
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.051795 |
|
|||
|
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.060545 |
|
|||
|
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | 0.077330 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9797
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194890
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044923
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.0863 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6782 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3218 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2179
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 100 | | -0.321506 |
|
|||
|
| 6 1 | 1 3 | 33 | | 0.878894 |
|
|||
|
| 6 1 | 2 3 | 34 | | -0.251875 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.053627 |
|
|||
|
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.059508 |
|
|||
|
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.056435 |
|
|||
|
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.076495 |
|
|||
|
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.049004 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9783
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194605
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046138
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.4791 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.8733 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.1267 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9143
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 49 | | 0.849255 |
|
|||
|
| 6 1 | 2 3 | 34 | | 0.419763 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051533 |
|
|||
|
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.052678 |
|
|||
|
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.060233 |
|
|||
|
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.050261 |
|
|||
|
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.077497 |
|
|||
|
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.049654 |
|
|||
|
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | 0.071763 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9605
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193776
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049504
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.627910
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.573448 15.604321
|
|||
|
2 0.627950 17.087384
|
|||
|
|
|||
|
Converged root to diff. -0.000040 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -106.775655311075866
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6043 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0556 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9444 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3846
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 100 | | 0.915821 |
|
|||
|
| 6 1 | 1 3 | 33 | | 0.318739 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.048559 |
|
|||
|
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.048982 |
|
|||
|
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.057314 |
|
|||
|
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.051176 |
|
|||
|
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.059542 |
|
|||
|
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | 0.075842 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9799
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194993
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044472
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.0874 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7944 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2056 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2673
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 100 | | -0.321667 |
|
|||
|
| 6 1 | 1 3 | 33 | | 0.879453 |
|
|||
|
| 6 1 | 2 3 | 34 | | -0.251991 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.053179 |
|
|||
|
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.059046 |
|
|||
|
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.055691 |
|
|||
|
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.074757 |
|
|||
|
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.047815 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9786
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194725
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045632
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.573448
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.573443 15.604181
|
|||
|
|
|||
|
Converged root to diff. 0.000005 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -106.830162034071364
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6042 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0707 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9293 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3917
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 100 | | 0.915897 |
|
|||
|
| 6 1 | 1 3 | 33 | | 0.318761 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.048496 |
|
|||
|
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.048917 |
|
|||
|
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.057183 |
|
|||
|
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.051082 |
|
|||
|
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.059402 |
|
|||
|
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | 0.075625 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195008
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044404
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108358
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.914654
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5620248087 15.2934730063
|
|||
|
2 0.5979891781 16.2721132775
|
|||
|
3 0.9112057102 24.7951686738
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -106.841580346483397
|
|||
|
@@ 6 2 -106.805615977172948
|
|||
|
@@ 6 3 -106.492399445059391
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2935 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8129 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2132 % / 0.9740 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1234
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 100 | | 0.764287 |
|
|||
|
| 6 1 | 1 3 | 33 | | 0.596352 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | -0.022934 |
|
|||
|
| 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.022801 |
|
|||
|
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.032063 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9705
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198809
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021791
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.2721 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4948 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2962 % / 1.2089 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0893
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 100 | | -0.622412 |
|
|||
|
| 6 1 | 1 3 | 33 | | 0.702842 |
|
|||
|
| 6 1 | 2 3 | 34 | | -0.305741 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.026846 |
|
|||
|
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.031702 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9882
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198489
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024537
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.7952 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1388 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3740 % / 1.4872 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2615
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 49 | | -0.349293 |
|
|||
|
| 6 1 | 1 3 | 33 | | 0.324765 |
|
|||
|
| 6 1 | 2 3 | 34 | | 0.847599 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.048777 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198130
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027285
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.911206
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.562018 15.293293
|
|||
|
2 0.597982 16.271923
|
|||
|
3 0.911199 24.794987
|
|||
|
|
|||
|
Converged root to diff. 0.000007 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -106.492406136137660
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2933 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8129 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2132 % / 0.9740 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1234
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 100 | | 0.764286 |
|
|||
|
| 6 1 | 1 3 | 33 | | 0.596354 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | -0.022934 |
|
|||
|
| 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.022801 |
|
|||
|
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.032063 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9705
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198809
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021791
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.2719 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4948 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2962 % / 1.2089 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0893
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 100 | | -0.622396 |
|
|||
|
| 6 1 | 1 3 | 33 | | 0.702859 |
|
|||
|
| 6 1 | 2 3 | 34 | | -0.305737 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.026846 |
|
|||
|
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.031701 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9882
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198489
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024537
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.7950 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1388 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3740 % / 1.4872 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2615
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 49 | | -0.349293 |
|
|||
|
| 6 1 | 1 3 | 33 | | 0.324748 |
|
|||
|
| 6 1 | 2 3 | 34 | | 0.847606 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.048777 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198130
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027285
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.597982
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.561902 15.290130
|
|||
|
2 0.598024 16.273074
|
|||
|
|
|||
|
Converged root to diff. -0.000042 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -106.805580687497326
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2901 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8360 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2087 % / 0.9553 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2145
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 100 | | 0.764388 |
|
|||
|
| 6 1 | 1 3 | 33 | | 0.596471 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | -0.022470 |
|
|||
|
| 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.022399 |
|
|||
|
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.031450 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9706
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198833
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021578
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.2731 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5276 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2904 % / 1.1820 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1803
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 100 | | -0.621181 |
|
|||
|
| 6 1 | 1 3 | 33 | | 0.704075 |
|
|||
|
| 6 1 | 2 3 | 34 | | -0.305949 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.026452 |
|
|||
|
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.030988 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9884
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198522
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024268
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.561902
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.561890 15.289810
|
|||
|
|
|||
|
Converged root to diff. 0.000012 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -106.841714970065127
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2898 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8380 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2083 % / 0.9537 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2227
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 100 | | 0.764396 |
|
|||
|
| 6 1 | 1 3 | 33 | | 0.596486 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | -0.022431 |
|
|||
|
| 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.022368 |
|
|||
|
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.031401 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9706
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198835
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021559
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 54236
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.941047
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5734955684 15.6056082537
|
|||
|
2 0.6279127152 17.0863741444
|
|||
|
3 0.9363363397 25.4790078893
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -106.830109586855869
|
|||
|
@@ 7 2 -106.775692440002089
|
|||
|
@@ 7 3 -106.467268815531071
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6056 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9548 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0452 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3383
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 100 | | 0.915292 |
|
|||
|
| 7 1 | 1 3 | 33 | | 0.318667 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.049395 |
|
|||
|
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.048951 |
|
|||
|
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.058146 |
|
|||
|
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.051795 |
|
|||
|
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.060545 |
|
|||
|
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | 0.077330 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9797
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194890
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044923
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.0864 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6780 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3220 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2178
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 100 | | -0.321506 |
|
|||
|
| 7 1 | 1 3 | 33 | | 0.878894 |
|
|||
|
| 7 1 | 2 3 | 34 | | -0.251873 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.056437 |
|
|||
|
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.059508 |
|
|||
|
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.053628 |
|
|||
|
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.076499 |
|
|||
|
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.049010 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9783
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194605
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046139
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.4790 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.8709 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.1291 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9135
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 57 | | 0.849242 |
|
|||
|
| 7 1 | 2 3 | 34 | | 0.419762 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051541 |
|
|||
|
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.052692 |
|
|||
|
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.060255 |
|
|||
|
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.077520 |
|
|||
|
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.049660 |
|
|||
|
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | 0.071787 |
|
|||
|
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.050277 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9605
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193774
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049514
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.936336
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.573493 15.605529
|
|||
|
2 0.627910 17.086304
|
|||
|
3 0.936340 25.479119
|
|||
|
|
|||
|
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -106.467264747989589
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6055 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9548 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0452 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3383
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 100 | | 0.915292 |
|
|||
|
| 7 1 | 1 3 | 33 | | 0.318665 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.049395 |
|
|||
|
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.048951 |
|
|||
|
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.058146 |
|
|||
|
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.051795 |
|
|||
|
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.060545 |
|
|||
|
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | 0.077330 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9797
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194890
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044923
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.0863 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6782 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3218 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2179
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 100 | | -0.321506 |
|
|||
|
| 7 1 | 1 3 | 33 | | 0.878894 |
|
|||
|
| 7 1 | 2 3 | 34 | | -0.251875 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.056435 |
|
|||
|
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.059508 |
|
|||
|
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.053627 |
|
|||
|
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.076495 |
|
|||
|
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.049004 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9783
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194605
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046138
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.4791 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.8733 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.1267 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9143
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 57 | | 0.849255 |
|
|||
|
| 7 1 | 2 3 | 34 | | 0.419763 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051533 |
|
|||
|
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.052678 |
|
|||
|
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.060233 |
|
|||
|
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.077497 |
|
|||
|
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.049654 |
|
|||
|
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | 0.071763 |
|
|||
|
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.050261 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9605
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193776
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049504
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.627910
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.573448 15.604321
|
|||
|
2 0.627950 17.087384
|
|||
|
|
|||
|
Converged root to diff. -0.000040 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -106.775655311075880
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6043 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0556 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9444 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3846
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 100 | | 0.915821 |
|
|||
|
| 7 1 | 1 3 | 33 | | 0.318739 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.048982 |
|
|||
|
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.048559 |
|
|||
|
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.057314 |
|
|||
|
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.051176 |
|
|||
|
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.059542 |
|
|||
|
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | 0.075842 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9799
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194993
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044472
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.0874 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7944 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2056 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2673
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 100 | | -0.321667 |
|
|||
|
| 7 1 | 1 3 | 33 | | 0.879453 |
|
|||
|
| 7 1 | 2 3 | 34 | | -0.251991 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.055691 |
|
|||
|
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.059046 |
|
|||
|
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.053179 |
|
|||
|
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.074757 |
|
|||
|
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.047815 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9786
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194725
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045632
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.573448
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.573443 15.604181
|
|||
|
|
|||
|
Converged root to diff. 0.000005 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -106.830162034071250
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6042 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0707 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9293 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3917
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 100 | | 0.915897 |
|
|||
|
| 7 1 | 1 3 | 33 | | 0.318761 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.048917 |
|
|||
|
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.048496 |
|
|||
|
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.057183 |
|
|||
|
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.051082 |
|
|||
|
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.059402 |
|
|||
|
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | 0.075625 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195008
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044404
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108358
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.914654
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5620248087 15.2934730063
|
|||
|
2 0.5979891781 16.2721132775
|
|||
|
3 0.9112057102 24.7951686738
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -106.841580346483326
|
|||
|
@@ 7 2 -106.805615977172920
|
|||
|
@@ 7 3 -106.492399445059476
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2935 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8129 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2132 % / 0.9740 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1234
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 100 | | 0.764287 |
|
|||
|
| 7 1 | 1 3 | 33 | | 0.596352 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | -0.022934 |
|
|||
|
| 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.022801 |
|
|||
|
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.032063 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9705
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198809
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021791
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.2721 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4948 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2962 % / 1.2089 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0893
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 100 | | -0.622412 |
|
|||
|
| 7 1 | 1 3 | 33 | | 0.702842 |
|
|||
|
| 7 1 | 2 3 | 34 | | -0.305741 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.026846 |
|
|||
|
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.031702 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9882
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198489
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024537
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.7952 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1388 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3740 % / 1.4872 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2615
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 57 | | -0.349293 |
|
|||
|
| 7 1 | 1 3 | 33 | | 0.324765 |
|
|||
|
| 7 1 | 2 3 | 34 | | 0.847599 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.048777 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198130
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027285
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.911206
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.562018 15.293293
|
|||
|
2 0.597982 16.271923
|
|||
|
3 0.911199 24.794987
|
|||
|
|
|||
|
Converged root to diff. 0.000007 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -106.492406136137731
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2933 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8129 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2132 % / 0.9740 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1234
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 100 | | 0.764286 |
|
|||
|
| 7 1 | 1 3 | 33 | | 0.596354 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | -0.022934 |
|
|||
|
| 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.022801 |
|
|||
|
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.032063 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9705
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198809
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021791
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.2719 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4948 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2962 % / 1.2089 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0893
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 100 | | -0.622396 |
|
|||
|
| 7 1 | 1 3 | 33 | | 0.702859 |
|
|||
|
| 7 1 | 2 3 | 34 | | -0.305737 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.026846 |
|
|||
|
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.031701 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9882
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198489
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024537
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.7950 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1388 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3740 % / 1.4872 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2615
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 57 | | -0.349293 |
|
|||
|
| 7 1 | 1 3 | 33 | | 0.324748 |
|
|||
|
| 7 1 | 2 3 | 34 | | 0.847606 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.048777 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198130
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027285
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.597982
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.561902 15.290130
|
|||
|
2 0.598024 16.273074
|
|||
|
|
|||
|
Converged root to diff. -0.000042 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -106.805580687497297
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2901 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8360 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2087 % / 0.9553 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2145
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 100 | | 0.764388 |
|
|||
|
| 7 1 | 1 3 | 33 | | 0.596471 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | -0.022470 |
|
|||
|
| 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.022399 |
|
|||
|
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.031450 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9706
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198833
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021578
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.2731 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5276 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2904 % / 1.1820 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1803
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 100 | | -0.621181 |
|
|||
|
| 7 1 | 1 3 | 33 | | 0.704075 |
|
|||
|
| 7 1 | 2 3 | 34 | | -0.305949 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.026452 |
|
|||
|
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.030988 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9884
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198522
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024268
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.561902
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.561890 15.289810
|
|||
|
|
|||
|
Converged root to diff. 0.000012 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -106.841714970065055
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2898 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8380 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2083 % / 0.9537 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2227
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 100 | | 0.764396 |
|
|||
|
| 7 1 | 1 3 | 33 | | 0.596486 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | -0.022431 |
|
|||
|
| 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.022368 |
|
|||
|
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.031401 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9706
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198835
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021559
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 49532
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.967760
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.9030204679 24.5724369014
|
|||
|
2 0.9045523459 24.6141214225
|
|||
|
3 0.9667564794 26.3067819978
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -106.500584687334438
|
|||
|
@@ 8 2 -106.499052809322649
|
|||
|
@@ 8 3 -106.436848675854435
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.5724 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8644 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1356 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2979
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 41 | | 0.649072 |
|
|||
|
| 6 3 | 2 1 | 42 | | -0.224195 |
|
|||
|
| 7 2 | 1 1 | 25 | | 0.649072 |
|
|||
|
| 7 2 | 2 1 | 26 | | -0.224195 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.053166 |
|
|||
|
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.053166 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9740
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194797
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045324
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.6141 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0617 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9383 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9388
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 41 | | 0.649274 |
|
|||
|
| 6 3 | 2 1 | 42 | | -0.237664 |
|
|||
|
| 7 2 | 1 1 | 25 | | -0.649274 |
|
|||
|
| 7 2 | 2 1 | 26 | | 0.237664 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.041130 |
|
|||
|
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.041130 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9795
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196022
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039690
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.3068 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8088 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1912 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2736
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 2 | 65 | | 0.969480 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.052121 |
|
|||
|
| 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.052121 |
|
|||
|
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | 0.053500 |
|
|||
|
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | 0.046840 |
|
|||
|
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.046840 |
|
|||
|
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | 0.062865 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9780
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194740
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045568
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.966756
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.903020 24.572429
|
|||
|
2 0.904552 24.614102
|
|||
|
3 0.966756 26.306781
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -106.436848696203214
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.5724 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8644 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1356 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2979
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 41 | | 0.649073 |
|
|||
|
| 6 3 | 2 1 | 42 | | -0.224195 |
|
|||
|
| 7 2 | 1 1 | 25 | | 0.649073 |
|
|||
|
| 7 2 | 2 1 | 26 | | -0.224195 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.053166 |
|
|||
|
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.053166 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9740
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194797
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045324
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.6141 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0617 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9383 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9388
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 41 | | 0.649274 |
|
|||
|
| 6 3 | 2 1 | 42 | | -0.237664 |
|
|||
|
| 7 2 | 1 1 | 25 | | -0.649274 |
|
|||
|
| 7 2 | 2 1 | 26 | | 0.237664 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.041130 |
|
|||
|
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.041130 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9795
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196022
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039690
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.3068 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8088 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1912 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2736
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 2 | 65 | | 0.969480 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.052121 |
|
|||
|
| 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.052121 |
|
|||
|
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | 0.053500 |
|
|||
|
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | 0.046840 |
|
|||
|
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.046840 |
|
|||
|
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | 0.062865 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9780
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194740
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045569
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.904552
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.903053 24.573326
|
|||
|
2 0.904562 24.614372
|
|||
|
|
|||
|
Converged root to diff. -0.000010 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -106.499043611587169
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.5733 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8902 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1098 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3093
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 41 | | 0.649175 |
|
|||
|
| 6 3 | 2 1 | 42 | | -0.224189 |
|
|||
|
| 7 2 | 1 1 | 25 | | 0.649175 |
|
|||
|
| 7 2 | 2 1 | 26 | | -0.224189 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.052899 |
|
|||
|
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.052899 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9742
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194823
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045210
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.6144 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0785 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9215 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9498
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 41 | | 0.649343 |
|
|||
|
| 6 3 | 2 1 | 42 | | -0.237651 |
|
|||
|
| 7 2 | 1 1 | 25 | | -0.649343 |
|
|||
|
| 7 2 | 2 1 | 26 | | 0.237651 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.040904 |
|
|||
|
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.040904 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9796
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196039
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039606
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.903053
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.903053 24.573315
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -106.500552404132094
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.5733 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8902 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1098 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3093
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 41 | | 0.649175 |
|
|||
|
| 6 3 | 2 1 | 42 | | -0.224189 |
|
|||
|
| 7 2 | 1 1 | 25 | | 0.649175 |
|
|||
|
| 7 2 | 2 1 | 26 | | -0.224189 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.052899 |
|
|||
|
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.052899 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9742
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194823
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045210
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 98992
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.959144
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8796314379 23.9359890212
|
|||
|
2 0.9012265571 24.5236221068
|
|||
|
3 0.9579825051 26.0680300130
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -106.523973717282686
|
|||
|
@@ 8 2 -106.502378598081933
|
|||
|
@@ 8 3 -106.445622650120768
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.9360 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8810 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2814 % / 0.8376 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4002
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 2 | 65 | | -0.234777 |
|
|||
|
| 6 3 | 1 1 | 41 | | 0.622780 |
|
|||
|
| 6 3 | 2 1 | 42 | | -0.270132 |
|
|||
|
| 7 2 | 1 1 | 25 | | 0.622780 |
|
|||
|
| 7 2 | 2 1 | 26 | | -0.270132 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | 0.006427 |
|
|||
|
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.009734 |
|
|||
|
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004489 |
|
|||
|
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007712 |
|
|||
|
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | 0.006427 |
|
|||
|
| 1 8 5 5 | 24 5 2 1 | 167 59 | (-) 10027 | -0.004440 |
|
|||
|
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | 0.006815 |
|
|||
|
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.007285 |
|
|||
|
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.005239 |
|
|||
|
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.006524 |
|
|||
|
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.010613 |
|
|||
|
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.005741 |
|
|||
|
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005188 |
|
|||
|
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.009982 |
|
|||
|
| 5 3 2 1 | 19 2 1 2 | 67 17 | (-) 13791 | 0.004636 |
|
|||
|
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | 0.004579 |
|
|||
|
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.012220 |
|
|||
|
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.009942 |
|
|||
|
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | 0.004966 |
|
|||
|
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.005546 |
|
|||
|
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004380 |
|
|||
|
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004307 |
|
|||
|
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.005239 |
|
|||
|
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.006524 |
|
|||
|
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.006815 |
|
|||
|
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.007285 |
|
|||
|
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | 0.004579 |
|
|||
|
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.010613 |
|
|||
|
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.005741 |
|
|||
|
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005188 |
|
|||
|
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.009982 |
|
|||
|
| 5 2 3 1 | 11 2 1 2 | 67 17 | (-) 26559 | 0.004636 |
|
|||
|
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.005546 |
|
|||
|
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004380 |
|
|||
|
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.012220 |
|
|||
|
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.009942 |
|
|||
|
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | 0.004966 |
|
|||
|
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004307 |
|
|||
|
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.005233 |
|
|||
|
| 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | -0.004638 |
|
|||
|
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004386 |
|
|||
|
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.013348 |
|
|||
|
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.008475 |
|
|||
|
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.007179 |
|
|||
|
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.015432 |
|
|||
|
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.018915 |
|
|||
|
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.006693 |
|
|||
|
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.009469 |
|
|||
|
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005254 |
|
|||
|
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | -0.007149 |
|
|||
|
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.009659 |
|
|||
|
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.008167 |
|
|||
|
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.009534 |
|
|||
|
| 7 1 2 1 | 12 3 1 3 | 36 57 | (+) 41504 | -0.004236 |
|
|||
|
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.006674 |
|
|||
|
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.017201 |
|
|||
|
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.006978 |
|
|||
|
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.012772 |
|
|||
|
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.004319 |
|
|||
|
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.007152 |
|
|||
|
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.015656 |
|
|||
|
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.009995 |
|
|||
|
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.007638 |
|
|||
|
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | -0.004648 |
|
|||
|
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.005233 |
|
|||
|
| 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | -0.004638 |
|
|||
|
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004386 |
|
|||
|
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.015656 |
|
|||
|
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.009995 |
|
|||
|
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.007638 |
|
|||
|
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.004648 |
|
|||
|
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.015432 |
|
|||
|
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.018915 |
|
|||
|
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.006693 |
|
|||
|
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.009469 |
|
|||
|
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005254 |
|
|||
|
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | -0.007149 |
|
|||
|
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.009659 |
|
|||
|
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.008167 |
|
|||
|
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.009534 |
|
|||
|
| 6 2 3 2 | 4 13 1 1 | 44 94 | (+) 44176 | -0.004236 |
|
|||
|
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.006674 |
|
|||
|
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.017201 |
|
|||
|
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.006978 |
|
|||
|
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.012772 |
|
|||
|
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.004319 |
|
|||
|
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.009734 |
|
|||
|
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.013348 |
|
|||
|
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004489 |
|
|||
|
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.008475 |
|
|||
|
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007712 |
|
|||
|
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.007179 |
|
|||
|
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.007152 |
|
|||
|
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.007029 |
|
|||
|
| 7 5 2 5 | 4 12 1 2 | 28 151 | (-) 48264 | 0.004800 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9919
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198878
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004231
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.5236 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3342 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3474 % / 1.3184 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6831
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 41 | | -0.655426 |
|
|||
|
| 6 3 | 2 1 | 42 | | 0.244166 |
|
|||
|
| 7 2 | 1 1 | 25 | | 0.655426 |
|
|||
|
| 7 2 | 2 1 | 26 | | -0.244166 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.027993 |
|
|||
|
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.027993 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9899
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198327
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025813
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.0680 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4674 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1933 % / 1.3393 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0156
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 2 | 65 | | 0.959027 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.026115 |
|
|||
|
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.026115 |
|
|||
|
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | -0.032212 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9603
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198462
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024759
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.957983
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.879629 23.935933
|
|||
|
2 0.901225 24.523568
|
|||
|
3 0.957981 26.067994
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -106.445623964706883
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.9359 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8810 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2814 % / 0.8376 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4002
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 2 | 65 | | -0.234775 |
|
|||
|
| 6 3 | 1 1 | 41 | | 0.622781 |
|
|||
|
| 6 3 | 2 1 | 42 | | -0.270133 |
|
|||
|
| 7 2 | 1 1 | 25 | | 0.622781 |
|
|||
|
| 7 2 | 2 1 | 26 | | -0.270133 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | 0.006426 |
|
|||
|
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.009734 |
|
|||
|
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004489 |
|
|||
|
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007712 |
|
|||
|
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | 0.006426 |
|
|||
|
| 1 8 5 5 | 24 5 2 1 | 167 59 | (-) 10027 | -0.004440 |
|
|||
|
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | 0.006815 |
|
|||
|
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.007285 |
|
|||
|
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.005239 |
|
|||
|
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.006524 |
|
|||
|
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.010613 |
|
|||
|
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.005741 |
|
|||
|
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005188 |
|
|||
|
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.009982 |
|
|||
|
| 5 3 2 1 | 19 2 1 2 | 67 17 | (-) 13791 | 0.004636 |
|
|||
|
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | 0.004579 |
|
|||
|
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.012220 |
|
|||
|
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.009942 |
|
|||
|
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | 0.004966 |
|
|||
|
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.005546 |
|
|||
|
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004380 |
|
|||
|
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004307 |
|
|||
|
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.005239 |
|
|||
|
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.006524 |
|
|||
|
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.006815 |
|
|||
|
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.007285 |
|
|||
|
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | 0.004579 |
|
|||
|
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.010613 |
|
|||
|
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.005741 |
|
|||
|
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005188 |
|
|||
|
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.009982 |
|
|||
|
| 5 2 3 1 | 11 2 1 2 | 67 17 | (-) 26559 | 0.004636 |
|
|||
|
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.005546 |
|
|||
|
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004380 |
|
|||
|
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.012220 |
|
|||
|
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.009942 |
|
|||
|
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | 0.004966 |
|
|||
|
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004307 |
|
|||
|
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.005233 |
|
|||
|
| 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | -0.004638 |
|
|||
|
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004386 |
|
|||
|
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.013348 |
|
|||
|
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.008475 |
|
|||
|
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.007179 |
|
|||
|
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.015432 |
|
|||
|
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.018915 |
|
|||
|
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.006693 |
|
|||
|
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.009469 |
|
|||
|
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005254 |
|
|||
|
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | -0.007149 |
|
|||
|
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.009659 |
|
|||
|
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.008167 |
|
|||
|
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.009534 |
|
|||
|
| 7 1 2 1 | 12 3 1 3 | 36 57 | (+) 41504 | -0.004236 |
|
|||
|
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.006674 |
|
|||
|
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.017201 |
|
|||
|
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.006978 |
|
|||
|
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.012772 |
|
|||
|
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.004319 |
|
|||
|
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.007152 |
|
|||
|
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.015656 |
|
|||
|
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.009995 |
|
|||
|
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.007638 |
|
|||
|
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | -0.004648 |
|
|||
|
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.005233 |
|
|||
|
| 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | -0.004638 |
|
|||
|
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004386 |
|
|||
|
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.015656 |
|
|||
|
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.009995 |
|
|||
|
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.007638 |
|
|||
|
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.004648 |
|
|||
|
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.015432 |
|
|||
|
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.018915 |
|
|||
|
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.006693 |
|
|||
|
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.009469 |
|
|||
|
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005254 |
|
|||
|
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | -0.007149 |
|
|||
|
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.009659 |
|
|||
|
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.008167 |
|
|||
|
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.009534 |
|
|||
|
| 6 2 3 2 | 4 13 1 1 | 44 94 | (+) 44176 | -0.004236 |
|
|||
|
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.006674 |
|
|||
|
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.017201 |
|
|||
|
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.006978 |
|
|||
|
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.012772 |
|
|||
|
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.004319 |
|
|||
|
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.009734 |
|
|||
|
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.013348 |
|
|||
|
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004489 |
|
|||
|
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.008475 |
|
|||
|
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007712 |
|
|||
|
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.007179 |
|
|||
|
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.007152 |
|
|||
|
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.007029 |
|
|||
|
| 7 5 2 5 | 4 12 1 2 | 28 151 | (-) 48264 | 0.004800 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9919
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198878
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004231
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.5236 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3342 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3474 % / 1.3184 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6831
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 41 | | -0.655426 |
|
|||
|
| 6 3 | 2 1 | 42 | | 0.244166 |
|
|||
|
| 7 2 | 1 1 | 25 | | 0.655426 |
|
|||
|
| 7 2 | 2 1 | 26 | | -0.244166 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.027993 |
|
|||
|
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.027993 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9899
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198327
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025813
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.0680 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4674 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1933 % / 1.3393 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0156
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 2 | 65 | | 0.959027 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.026115 |
|
|||
|
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.026115 |
|
|||
|
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | -0.032212 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9603
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198462
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024759
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.901225
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.879622 23.935731
|
|||
|
2 0.901255 24.524401
|
|||
|
|
|||
|
Converged root to diff. -0.000031 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -106.502349971447273
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.9357 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8857 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2799 % / 0.8344 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4203
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 2 | 65 | | -0.234782 |
|
|||
|
| 6 3 | 1 1 | 41 | | 0.622813 |
|
|||
|
| 6 3 | 2 1 | 42 | | -0.270101 |
|
|||
|
| 7 2 | 1 1 | 25 | | 0.622813 |
|
|||
|
| 7 2 | 2 1 | 26 | | -0.270101 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | 0.006419 |
|
|||
|
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.009691 |
|
|||
|
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004483 |
|
|||
|
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007703 |
|
|||
|
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | 0.006419 |
|
|||
|
| 1 8 5 5 | 24 5 2 1 | 167 59 | (-) 10027 | -0.004429 |
|
|||
|
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | 0.006807 |
|
|||
|
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.007283 |
|
|||
|
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.005233 |
|
|||
|
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.006522 |
|
|||
|
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.010593 |
|
|||
|
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.005723 |
|
|||
|
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005178 |
|
|||
|
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.009973 |
|
|||
|
| 5 3 2 1 | 19 2 1 2 | 67 17 | (-) 13791 | 0.004634 |
|
|||
|
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | 0.004572 |
|
|||
|
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.012152 |
|
|||
|
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.009923 |
|
|||
|
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | 0.004966 |
|
|||
|
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.005537 |
|
|||
|
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004375 |
|
|||
|
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004300 |
|
|||
|
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.005233 |
|
|||
|
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.006522 |
|
|||
|
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.006807 |
|
|||
|
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.007283 |
|
|||
|
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | 0.004572 |
|
|||
|
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.010593 |
|
|||
|
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.005723 |
|
|||
|
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005178 |
|
|||
|
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.009973 |
|
|||
|
| 5 2 3 1 | 11 2 1 2 | 67 17 | (-) 26559 | 0.004634 |
|
|||
|
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.005537 |
|
|||
|
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004375 |
|
|||
|
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.012152 |
|
|||
|
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.009923 |
|
|||
|
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | 0.004966 |
|
|||
|
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004300 |
|
|||
|
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.005227 |
|
|||
|
| 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | -0.004633 |
|
|||
|
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004384 |
|
|||
|
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.013298 |
|
|||
|
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.008464 |
|
|||
|
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.007170 |
|
|||
|
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.015345 |
|
|||
|
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.018825 |
|
|||
|
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.006659 |
|
|||
|
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.009428 |
|
|||
|
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005246 |
|
|||
|
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | -0.007135 |
|
|||
|
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.009642 |
|
|||
|
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.008155 |
|
|||
|
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.009522 |
|
|||
|
| 7 1 2 1 | 12 3 1 3 | 36 57 | (+) 41504 | -0.004235 |
|
|||
|
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.006672 |
|
|||
|
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.017119 |
|
|||
|
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.006958 |
|
|||
|
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.012751 |
|
|||
|
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.004313 |
|
|||
|
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.007151 |
|
|||
|
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.015604 |
|
|||
|
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.009984 |
|
|||
|
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.007631 |
|
|||
|
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | -0.004649 |
|
|||
|
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.005227 |
|
|||
|
| 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | -0.004633 |
|
|||
|
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004384 |
|
|||
|
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.015604 |
|
|||
|
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.009984 |
|
|||
|
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.007631 |
|
|||
|
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.004649 |
|
|||
|
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.015345 |
|
|||
|
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.018825 |
|
|||
|
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.006659 |
|
|||
|
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.009428 |
|
|||
|
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005246 |
|
|||
|
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | -0.007135 |
|
|||
|
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.009642 |
|
|||
|
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.008155 |
|
|||
|
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.009522 |
|
|||
|
| 6 2 3 2 | 4 13 1 1 | 44 94 | (+) 44176 | -0.004235 |
|
|||
|
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.006672 |
|
|||
|
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.017119 |
|
|||
|
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.006958 |
|
|||
|
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.012751 |
|
|||
|
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.004313 |
|
|||
|
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.009691 |
|
|||
|
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.013298 |
|
|||
|
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004483 |
|
|||
|
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.008464 |
|
|||
|
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007703 |
|
|||
|
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.007170 |
|
|||
|
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.007151 |
|
|||
|
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.007012 |
|
|||
|
| 7 5 2 5 | 4 12 1 2 | 28 151 | (-) 48264 | 0.004789 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9919
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198883
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004222
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.5244 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3421 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3454 % / 1.3125 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7019
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 41 | | -0.655466 |
|
|||
|
| 6 3 | 2 1 | 42 | | 0.244140 |
|
|||
|
| 7 2 | 1 1 | 25 | | 0.655466 |
|
|||
|
| 7 2 | 2 1 | 26 | | -0.244140 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.027879 |
|
|||
|
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.027879 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9900
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198335
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025752
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.879622
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.879621 23.935718
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -106.523983671612086
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.9357 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8873 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2794 % / 0.8333 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4271
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 2 | 65 | | -0.234787 |
|
|||
|
| 6 3 | 1 1 | 41 | | 0.622824 |
|
|||
|
| 6 3 | 2 1 | 42 | | -0.270088 |
|
|||
|
| 7 2 | 1 1 | 25 | | 0.622824 |
|
|||
|
| 7 2 | 2 1 | 26 | | -0.270088 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | 0.006416 |
|
|||
|
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.009678 |
|
|||
|
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004479 |
|
|||
|
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007697 |
|
|||
|
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | 0.006416 |
|
|||
|
| 1 8 5 5 | 24 5 2 1 | 167 59 | (-) 10027 | -0.004426 |
|
|||
|
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | 0.006803 |
|
|||
|
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.007282 |
|
|||
|
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.005228 |
|
|||
|
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.006521 |
|
|||
|
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.010586 |
|
|||
|
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.005718 |
|
|||
|
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005175 |
|
|||
|
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.009970 |
|
|||
|
| 5 3 2 1 | 19 2 1 2 | 67 17 | (-) 13791 | 0.004633 |
|
|||
|
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | 0.004569 |
|
|||
|
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.012133 |
|
|||
|
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.009916 |
|
|||
|
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | 0.004964 |
|
|||
|
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.005534 |
|
|||
|
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004374 |
|
|||
|
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004298 |
|
|||
|
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.005228 |
|
|||
|
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.006521 |
|
|||
|
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.006803 |
|
|||
|
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.007282 |
|
|||
|
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | 0.004569 |
|
|||
|
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.010586 |
|
|||
|
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.005718 |
|
|||
|
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005175 |
|
|||
|
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.009970 |
|
|||
|
| 5 2 3 1 | 11 2 1 2 | 67 17 | (-) 26559 | 0.004633 |
|
|||
|
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.005534 |
|
|||
|
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004374 |
|
|||
|
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.012133 |
|
|||
|
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.009916 |
|
|||
|
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | 0.004964 |
|
|||
|
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004298 |
|
|||
|
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.005222 |
|
|||
|
| 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | -0.004629 |
|
|||
|
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004383 |
|
|||
|
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.013282 |
|
|||
|
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.008458 |
|
|||
|
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.007166 |
|
|||
|
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.015321 |
|
|||
|
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.018799 |
|
|||
|
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.006649 |
|
|||
|
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.009415 |
|
|||
|
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005243 |
|
|||
|
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | -0.007130 |
|
|||
|
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.009635 |
|
|||
|
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.008150 |
|
|||
|
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.009517 |
|
|||
|
| 7 1 2 1 | 12 3 1 3 | 36 57 | (+) 41504 | -0.004233 |
|
|||
|
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.006670 |
|
|||
|
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.017096 |
|
|||
|
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.006952 |
|
|||
|
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.012743 |
|
|||
|
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.004311 |
|
|||
|
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.007149 |
|
|||
|
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.015585 |
|
|||
|
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.009978 |
|
|||
|
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.007627 |
|
|||
|
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | -0.004647 |
|
|||
|
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.005222 |
|
|||
|
| 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | -0.004629 |
|
|||
|
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004383 |
|
|||
|
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.015585 |
|
|||
|
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.009978 |
|
|||
|
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.007627 |
|
|||
|
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.004647 |
|
|||
|
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.015321 |
|
|||
|
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.018799 |
|
|||
|
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.006649 |
|
|||
|
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.009415 |
|
|||
|
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005243 |
|
|||
|
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | -0.007130 |
|
|||
|
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.009635 |
|
|||
|
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.008150 |
|
|||
|
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.009517 |
|
|||
|
| 6 2 3 2 | 4 13 1 1 | 44 94 | (+) 44176 | -0.004233 |
|
|||
|
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.006670 |
|
|||
|
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.017096 |
|
|||
|
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.006952 |
|
|||
|
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.012743 |
|
|||
|
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.004311 |
|
|||
|
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.009678 |
|
|||
|
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.013282 |
|
|||
|
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004479 |
|
|||
|
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.008458 |
|
|||
|
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007697 |
|
|||
|
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.007166 |
|
|||
|
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.007149 |
|
|||
|
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.007008 |
|
|||
|
| 7 5 2 5 | 4 12 1 2 | 28 151 | (-) 48264 | 0.004786 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9919
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198884
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004219
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -106.9604753446
|
|||
|
Total MP2 energy: -107.3815382659
|
|||
|
Total CC2 energy: -107.3827772002
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.6083287 | 16.55347 | 133512.714 | 96.75 |
|
|||
|
| ^1Ag | 2 | 0.6363069 | 17.31479 | 139653.222 | 96.20 |
|
|||
|
| ^1Ag | 3 | 0.7276843 | 19.80130 | 159708.239 | 95.71 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.5467830 | 14.87872 | 120005.000 | 99.37 |
|
|||
|
| ^3Ag | 2 | 0.6166201 | 16.77909 | 135332.458 | 98.60 |
|
|||
|
| ^3Ag | 3 | 0.7150764 | 19.45822 | 156941.120 | 98.65 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.6113214 | 16.63490 | 134169.538 | 96.44 |
|
|||
|
| ^1B3u | 2 | 0.6230525 | 16.95412 | 136744.213 | 96.39 |
|
|||
|
| ^1B3u | 3 | 0.9091479 | 24.73917 | 199534.896 | 96.52 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.5441106 | 14.80600 | 119418.469 | 99.29 |
|
|||
|
| ^3B3u | 2 | 0.6129492 | 16.67919 | 134526.788 | 98.76 |
|
|||
|
| ^3B3u | 3 | 0.8806904 | 23.96481 | 193289.210 | 99.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.6113214 | 16.63490 | 134169.538 | 96.44 |
|
|||
|
| ^1B2u | 2 | 0.6230525 | 16.95412 | 136744.213 | 96.39 |
|
|||
|
| ^1B2u | 3 | 0.9091479 | 24.73917 | 199534.896 | 96.52 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.5441106 | 14.80600 | 119418.469 | 99.29 |
|
|||
|
| ^3B2u | 2 | 0.6129492 | 16.67919 | 134526.788 | 98.76 |
|
|||
|
| ^3B2u | 3 | 0.8806904 | 23.96481 | 193289.210 | 99.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.9141978 | 24.87659 | 200643.231 | 96.56 |
|
|||
|
| ^1B1g | 2 | 0.9188532 | 25.00327 | 201664.964 | 96.60 |
|
|||
|
| ^1B1g | 3 | 1.0089686 | 27.45543 | 221443.004 | 96.50 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.9056733 | 24.64462 | 198772.308 | 98.87 |
|
|||
|
| ^3B1g | 2 | 0.9198885 | 25.03144 | 201892.182 | 98.77 |
|
|||
|
| ^3B1g | 3 | 0.9956410 | 27.09277 | 218517.948 | 98.99 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.5821925 | 15.84226 | 127776.490 | 96.60 |
|
|||
|
| ^1B1u | 2 | 0.6266704 | 17.05257 | 137538.254 | 95.75 |
|
|||
|
| ^1B1u | 3 | 0.6967325 | 18.95906 | 152915.101 | 96.26 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.5388321 | 14.66237 | 118259.972 | 99.38 |
|
|||
|
| ^3B1u | 2 | 0.6211460 | 16.90224 | 136325.780 | 98.71 |
|
|||
|
| ^3B1u | 3 | 0.6878595 | 18.71761 | 150967.714 | 98.77 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.5754382 | 15.65847 | 126294.093 | 96.70 |
|
|||
|
| ^1B2g | 2 | 0.6292738 | 17.12341 | 138109.639 | 96.38 |
|
|||
|
| ^1B2g | 3 | 0.9390407 | 25.55260 | 206095.615 | 95.97 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.5639486 | 15.34582 | 123772.402 | 99.19 |
|
|||
|
| ^3B2g | 2 | 0.5995130 | 16.31358 | 131577.901 | 98.94 |
|
|||
|
| ^3B2g | 3 | 0.9140496 | 24.87256 | 200610.701 | 98.79 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.5754382 | 15.65847 | 126294.093 | 96.70 |
|
|||
|
| ^1B3g | 2 | 0.6292738 | 17.12341 | 138109.639 | 96.38 |
|
|||
|
| ^1B3g | 3 | 0.9390407 | 25.55260 | 206095.615 | 95.97 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.5639486 | 15.34582 | 123772.402 | 99.19 |
|
|||
|
| ^3B3g | 2 | 0.5995130 | 16.31358 | 131577.901 | 98.94 |
|
|||
|
| ^3B3g | 3 | 0.9140496 | 24.87256 | 200610.701 | 98.79 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.9081545 | 24.71214 | 199316.871 | 97.18 |
|
|||
|
| ^1Au | 2 | 0.9097522 | 24.75562 | 199667.521 | 96.94 |
|
|||
|
| ^1Au | 3 | 0.9727568 | 26.47006 | 213495.442 | 97.14 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.8824580 | 24.01290 | 193677.151 | 99.16 |
|
|||
|
| ^3Au | 2 | 0.9087488 | 24.72831 | 199447.317 | 98.95 |
|
|||
|
| ^3Au | 3 | 0.9648028 | 26.25362 | 211749.746 | 99.18 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -106.7744485079
|
|||
|
2 ^1Ag -106.7464702976
|
|||
|
3 ^1Ag -106.6550929136
|
|||
|
1 ^3Ag -106.8359941815
|
|||
|
2 ^3Ag -106.7661571439
|
|||
|
3 ^3Ag -106.6677008378
|
|||
|
1 ^1B3u -106.7714558002
|
|||
|
2 ^1B3u -106.7597247140
|
|||
|
3 ^1B3u -106.4736293125
|
|||
|
1 ^3B3u -106.8386666136
|
|||
|
2 ^3B3u -106.7698280464
|
|||
|
3 ^3B3u -106.5020867522
|
|||
|
1 ^1B2u -106.7714558002
|
|||
|
2 ^1B2u -106.7597247140
|
|||
|
3 ^1B2u -106.4736293125
|
|||
|
1 ^3B2u -106.8386666136
|
|||
|
2 ^3B2u -106.7698280464
|
|||
|
3 ^3B2u -106.5020867522
|
|||
|
1 ^1B1g -106.4685793667
|
|||
|
2 ^1B1g -106.4639240049
|
|||
|
3 ^1B1g -106.3738086273
|
|||
|
1 ^3B1g -106.4771039158
|
|||
|
2 ^3B1g -106.4628887244
|
|||
|
3 ^3B1g -106.3871361620
|
|||
|
1 ^1B1u -106.8005846675
|
|||
|
2 ^1B1u -106.7561067982
|
|||
|
3 ^1B1u -106.6860447271
|
|||
|
1 ^3B1u -106.8439451148
|
|||
|
2 ^3B1u -106.7616312377
|
|||
|
3 ^3B1u -106.6949176751
|
|||
|
1 ^1B2g -106.8073389664
|
|||
|
2 ^1B2g -106.7535033754
|
|||
|
3 ^1B2g -106.4437364755
|
|||
|
1 ^3B2g -106.8188286343
|
|||
|
2 ^3B2g -106.7832641670
|
|||
|
3 ^3B2g -106.4687275839
|
|||
|
1 ^1B3g -106.8073389664
|
|||
|
2 ^1B3g -106.7535033754
|
|||
|
3 ^1B3g -106.4437364755
|
|||
|
1 ^3B3g -106.8188286343
|
|||
|
2 ^3B3g -106.7832641670
|
|||
|
3 ^3B3g -106.4687275839
|
|||
|
1 ^1Au -106.4746227072
|
|||
|
2 ^1Au -106.4730250284
|
|||
|
3 ^1Au -106.4100203828
|
|||
|
1 ^3Au -106.5003191633
|
|||
|
2 ^3Au -106.4740283512
|
|||
|
3 ^3Au -106.4179743601
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -106.9604753446
|
|||
|
Total RSTAR energy: -107.3827772002
|
|||
|
Total CCSD energy: -107.3934160470
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.6098435 | 16.59469 | 133845.172 | 96.21 |
|
|||
|
| ^1Ag | 2 | 0.6383676 | 17.37087 | 140105.496 | 95.72 |
|
|||
|
| ^1Ag | 3 | 0.7309282 | 19.88957 | 160420.204 | 95.38 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.5459990 | 14.85739 | 119832.924 | 99.27 |
|
|||
|
| ^3Ag | 2 | 0.6197595 | 16.86451 | 136021.484 | 98.57 |
|
|||
|
| ^3Ag | 3 | 0.7175221 | 19.52477 | 157477.887 | 98.61 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.6098965 | 16.59613 | 133856.802 | 95.69 |
|
|||
|
| ^1B3u | 2 | 0.6243536 | 16.98953 | 137029.781 | 95.89 |
|
|||
|
| ^1B3u | 3 | 0.9088471 | 24.73099 | 199468.870 | 95.91 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.5427283 | 14.76839 | 119115.099 | 99.15 |
|
|||
|
| ^3B3u | 2 | 0.6130453 | 16.68181 | 134547.894 | 98.66 |
|
|||
|
| ^3B3u | 3 | 0.8798446 | 23.94179 | 193103.578 | 98.81 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.6098965 | 16.59613 | 133856.802 | 95.69 |
|
|||
|
| ^1B2u | 2 | 0.6243536 | 16.98953 | 137029.781 | 95.89 |
|
|||
|
| ^1B2u | 3 | 0.9088471 | 24.73099 | 199468.870 | 95.91 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.5427283 | 14.76839 | 119115.099 | 99.15 |
|
|||
|
| ^3B2u | 2 | 0.6130453 | 16.68181 | 134547.894 | 98.66 |
|
|||
|
| ^3B2u | 3 | 0.8798446 | 23.94179 | 193103.578 | 98.81 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.9132614 | 24.85111 | 200437.715 | 96.08 |
|
|||
|
| ^1B1g | 2 | 0.9173415 | 24.96213 | 201333.182 | 96.02 |
|
|||
|
| ^1B1g | 3 | 1.0026371 | 27.28314 | 220053.407 | 95.12 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.9040867 | 24.60145 | 198424.083 | 98.76 |
|
|||
|
| ^3B1g | 2 | 0.9184395 | 24.99201 | 201574.172 | 98.67 |
|
|||
|
| ^3B1g | 3 | 0.9904474 | 26.95145 | 217378.081 | 98.73 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.5814810 | 15.82290 | 127620.320 | 95.74 |
|
|||
|
| ^1B1u | 2 | 0.6295802 | 17.13175 | 138176.879 | 95.36 |
|
|||
|
| ^1B1u | 3 | 0.6992096 | 19.02646 | 153458.772 | 95.75 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.5379325 | 14.63789 | 118062.527 | 99.27 |
|
|||
|
| ^3B1u | 2 | 0.6231383 | 16.95646 | 136763.043 | 98.68 |
|
|||
|
| ^3B1u | 3 | 0.6905522 | 18.79088 | 151558.691 | 98.69 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.5741922 | 15.62456 | 126020.618 | 95.94 |
|
|||
|
| ^1B2g | 2 | 0.6299855 | 17.14278 | 138265.836 | 95.84 |
|
|||
|
| ^1B2g | 3 | 0.9410470 | 25.60719 | 206535.932 | 95.43 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.5622015 | 15.29828 | 123388.960 | 99.04 |
|
|||
|
| ^3B2g | 2 | 0.5993807 | 16.30998 | 131548.854 | 98.82 |
|
|||
|
| ^3B2g | 3 | 0.9146542 | 24.88901 | 200743.381 | 98.65 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.5741922 | 15.62456 | 126020.618 | 95.94 |
|
|||
|
| ^1B3g | 2 | 0.6299855 | 17.14278 | 138265.836 | 95.84 |
|
|||
|
| ^1B3g | 3 | 0.9410470 | 25.60719 | 206535.932 | 95.43 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.5622015 | 15.29828 | 123388.960 | 99.04 |
|
|||
|
| ^3B3g | 2 | 0.5993807 | 16.30998 | 131548.854 | 98.82 |
|
|||
|
| ^3B3g | 3 | 0.9146542 | 24.88901 | 200743.381 | 98.65 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.9065747 | 24.66915 | 198970.141 | 96.03 |
|
|||
|
| ^1Au | 2 | 0.9073548 | 24.69038 | 199141.354 | 96.85 |
|
|||
|
| ^1Au | 3 | 0.9677596 | 26.33408 | 212398.676 | 95.90 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.8811137 | 23.97632 | 193382.109 | 99.12 |
|
|||
|
| ^3Au | 2 | 0.9048833 | 24.62313 | 198598.932 | 98.74 |
|
|||
|
| ^3Au | 3 | 0.9591444 | 26.09965 | 210507.868 | 98.84 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -106.7835725640
|
|||
|
2 ^1Ag -106.7550484313
|
|||
|
3 ^1Ag -106.6624878086
|
|||
|
1 ^3Ag -106.8474170678
|
|||
|
2 ^3Ag -106.7736565582
|
|||
|
3 ^3Ag -106.6758939924
|
|||
|
1 ^1B3u -106.7835195776
|
|||
|
2 ^1B3u -106.7690624188
|
|||
|
3 ^1B3u -106.4845689939
|
|||
|
1 ^3B3u -106.8506877177
|
|||
|
2 ^3B3u -106.7803707310
|
|||
|
3 ^3B3u -106.5135713989
|
|||
|
1 ^1B2u -106.7835195776
|
|||
|
2 ^1B2u -106.7690624188
|
|||
|
3 ^1B2u -106.4845689939
|
|||
|
1 ^3B2u -106.8506877177
|
|||
|
2 ^3B2u -106.7803707310
|
|||
|
3 ^3B2u -106.5135713989
|
|||
|
1 ^1B1g -106.4801546121
|
|||
|
2 ^1B1g -106.4760745622
|
|||
|
3 ^1B1g -106.3907789418
|
|||
|
1 ^3B1g -106.4893293935
|
|||
|
2 ^3B1g -106.4749765345
|
|||
|
3 ^3B1g -106.4029686222
|
|||
|
1 ^1B1u -106.8119350767
|
|||
|
2 ^1B1u -106.7638358553
|
|||
|
3 ^1B1u -106.6942064299
|
|||
|
1 ^3B1u -106.8554835862
|
|||
|
2 ^3B1u -106.7702777684
|
|||
|
3 ^3B1u -106.7028638324
|
|||
|
1 ^1B2g -106.8192238561
|
|||
|
2 ^1B2g -106.7634305374
|
|||
|
3 ^1B2g -106.4523690893
|
|||
|
1 ^3B2g -106.8312145755
|
|||
|
2 ^3B2g -106.7940353611
|
|||
|
3 ^3B2g -106.4787618947
|
|||
|
1 ^1B3g -106.8192238561
|
|||
|
2 ^1B3g -106.7634305374
|
|||
|
3 ^1B3g -106.4523690893
|
|||
|
1 ^3B3g -106.8312145755
|
|||
|
2 ^3B3g -106.7940353611
|
|||
|
3 ^3B3g -106.4787618947
|
|||
|
1 ^1Au -106.4868413695
|
|||
|
2 ^1Au -106.4860612677
|
|||
|
3 ^1Au -106.4256564631
|
|||
|
1 ^3Au -106.5123023166
|
|||
|
2 ^3Au -106.4885327222
|
|||
|
3 ^3Au -106.4342716194
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -106.9604753446
|
|||
|
Total RSTAR energy: -107.3934160470
|
|||
|
Total CC3 energy: -107.4036051552
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.6085178 | 16.55861 | 133554.211 | 95.35 |
|
|||
|
| ^1Ag | 2 | 0.6348790 | 17.27594 | 139339.834 | 94.56 |
|
|||
|
| ^1Ag | 3 | 0.7277329 | 19.80262 | 159718.913 | 94.08 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.5457669 | 14.85107 | 119781.983 | 99.12 |
|
|||
|
| ^3Ag | 2 | 0.6174573 | 16.80187 | 135516.204 | 98.14 |
|
|||
|
| ^3Ag | 3 | 0.7149795 | 19.45558 | 156919.851 | 98.20 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.6084000 | 16.55541 | 133528.371 | 94.68 |
|
|||
|
| ^1B3u | 2 | 0.6223688 | 16.93552 | 136594.166 | 94.84 |
|
|||
|
| ^1B3u | 3 | 0.9046426 | 24.61658 | 198546.094 | 94.65 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.5429201 | 14.77361 | 119157.195 | 98.99 |
|
|||
|
| ^3B3u | 2 | 0.6110481 | 16.62746 | 134109.549 | 98.29 |
|
|||
|
| ^3B3u | 3 | 0.8780604 | 23.89324 | 192711.978 | 98.40 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.6084000 | 16.55541 | 133528.371 | 94.68 |
|
|||
|
| ^1B2u | 2 | 0.6223688 | 16.93552 | 136594.166 | 94.84 |
|
|||
|
| ^1B2u | 3 | 0.9046426 | 24.61658 | 198546.094 | 94.65 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.5429201 | 14.77361 | 119157.195 | 98.99 |
|
|||
|
| ^3B2u | 2 | 0.6110481 | 16.62746 | 134109.549 | 98.29 |
|
|||
|
| ^3B2u | 3 | 0.8780604 | 23.89324 | 192711.978 | 98.40 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.9093026 | 24.74338 | 199568.841 | 94.88 |
|
|||
|
| ^1B1g | 2 | 0.9133476 | 24.85345 | 200456.636 | 94.76 |
|
|||
|
| ^1B1g | 3 | 0.9993264 | 27.19305 | 219326.783 | 93.32 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.9007047 | 24.50942 | 197681.831 | 98.34 |
|
|||
|
| ^3B1g | 2 | 0.9145160 | 24.88524 | 200713.050 | 98.21 |
|
|||
|
| ^3B1g | 3 | 0.9885501 | 26.89982 | 216961.670 | 98.36 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.5799000 | 15.77988 | 127273.330 | 94.83 |
|
|||
|
| ^1B1u | 2 | 0.6268832 | 17.05836 | 137584.949 | 94.11 |
|
|||
|
| ^1B1u | 3 | 0.6975453 | 18.98117 | 153093.487 | 94.64 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.5377999 | 14.63428 | 118033.428 | 99.12 |
|
|||
|
| ^3B1u | 2 | 0.6214267 | 16.90988 | 136387.386 | 98.30 |
|
|||
|
| ^3B1u | 3 | 0.6890119 | 18.74897 | 151220.630 | 98.34 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.5734431 | 15.60418 | 125856.216 | 95.07 |
|
|||
|
| ^1B2g | 2 | 0.6279498 | 17.08738 | 137819.059 | 94.79 |
|
|||
|
| ^1B2g | 3 | 0.9363404 | 25.47912 | 205502.964 | 93.87 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.5618902 | 15.28981 | 123320.640 | 98.84 |
|
|||
|
| ^3B2g | 2 | 0.5980245 | 16.27307 | 131251.198 | 98.53 |
|
|||
|
| ^3B2g | 3 | 0.9111990 | 24.79499 | 199985.067 | 98.14 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.5734431 | 15.60418 | 125856.216 | 95.07 |
|
|||
|
| ^1B3g | 2 | 0.6279498 | 17.08738 | 137819.059 | 94.79 |
|
|||
|
| ^1B3g | 3 | 0.9363404 | 25.47912 | 205502.964 | 93.87 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.5618902 | 15.28981 | 123320.640 | 98.84 |
|
|||
|
| ^3B3g | 2 | 0.5980245 | 16.27307 | 131251.198 | 98.53 |
|
|||
|
| ^3B3g | 3 | 0.9111990 | 24.79499 | 199985.067 | 98.14 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.9030528 | 24.57332 | 198197.168 | 94.89 |
|
|||
|
| ^1Au | 2 | 0.9045615 | 24.61437 | 198528.310 | 96.08 |
|
|||
|
| ^1Au | 3 | 0.9667565 | 26.30678 | 212178.516 | 94.81 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.8796215 | 23.93572 | 193054.599 | 98.89 |
|
|||
|
| ^3Au | 2 | 0.9012552 | 24.52440 | 197802.647 | 98.34 |
|
|||
|
| ^3Au | 3 | 0.9579812 | 26.06799 | 210252.567 | 98.47 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -106.7950873878
|
|||
|
2 ^1Ag -106.7687261510
|
|||
|
3 ^1Ag -106.6758722351
|
|||
|
1 ^3Ag -106.8578382778
|
|||
|
2 ^3Ag -106.7861478899
|
|||
|
3 ^3Ag -106.6886257015
|
|||
|
1 ^1B3u -106.7952051264
|
|||
|
2 ^1B3u -106.7812363338
|
|||
|
3 ^1B3u -106.4989625812
|
|||
|
1 ^3B3u -106.8606850207
|
|||
|
2 ^3B3u -106.7925570828
|
|||
|
3 ^3B3u -106.5255447685
|
|||
|
1 ^1B2u -106.7952051264
|
|||
|
2 ^1B2u -106.7812363338
|
|||
|
3 ^1B2u -106.4989625812
|
|||
|
1 ^3B2u -106.8606850207
|
|||
|
2 ^3B2u -106.7925570828
|
|||
|
3 ^3B2u -106.5255447685
|
|||
|
1 ^1B1g -106.4943025994
|
|||
|
2 ^1B1g -106.4902575102
|
|||
|
3 ^1B1g -106.4042787943
|
|||
|
1 ^3B1g -106.5029004522
|
|||
|
2 ^3B1g -106.4890892019
|
|||
|
3 ^3B1g -106.4150550386
|
|||
|
1 ^1B1u -106.8237051904
|
|||
|
2 ^1B1u -106.7767219974
|
|||
|
3 ^1B1u -106.7060598962
|
|||
|
1 ^3B1u -106.8658052832
|
|||
|
2 ^3B1u -106.7821784945
|
|||
|
3 ^3B1u -106.7145932637
|
|||
|
1 ^1B2g -106.8301620341
|
|||
|
2 ^1B2g -106.7756553111
|
|||
|
3 ^1B2g -106.4672647480
|
|||
|
1 ^3B2g -106.8417149701
|
|||
|
2 ^3B2g -106.8055806875
|
|||
|
3 ^3B2g -106.4924061361
|
|||
|
1 ^1B3g -106.8301620341
|
|||
|
2 ^1B3g -106.7756553111
|
|||
|
3 ^1B3g -106.4672647480
|
|||
|
1 ^3B3g -106.8417149701
|
|||
|
2 ^3B3g -106.8055806875
|
|||
|
3 ^3B3g -106.4924061361
|
|||
|
1 ^1Au -106.5005524041
|
|||
|
2 ^1Au -106.4990436116
|
|||
|
3 ^1Au -106.4368486962
|
|||
|
1 ^3Au -106.5239836716
|
|||
|
2 ^3Au -106.5023499714
|
|||
|
3 ^3Au -106.4456239647
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 66318.603 16635.659
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Fri Jan 24 01:02:23 2020
|
|||
|
Host name : nazare090.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 18 hours 25 minutes 22 seconds
|
|||
|
Total wall time used in DALTON: 4 hours 37 minutes 17 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Fri Jan 24 01:02:23 2020
|
|||
|
Host name : nazare090.cluster
|