16793 lines
741 KiB
Plaintext
16793 lines
741 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 1.300
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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 0.65000000 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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|
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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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|
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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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|
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* Character table
|
|||
|
|
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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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|
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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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|
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|
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Isotopic Masses
|
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|
---------------
|
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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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|
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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 0.6500000000
|
|||
|
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6500000000
|
|||
|
|
|||
|
|
|||
|
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: 0.687930 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
|
|||
|
between atoms 2 and 1, "N _2" and "N _1".
|
|||
|
|
|||
|
Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 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 0.687930
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 3.313465 0.000000 1.000000 0.000000
|
|||
|
IC 3.313465 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 152522.82 MHz ( 5.087614 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 37.692307692308 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 2.58 seconds
|
|||
|
Total CPU time used in HERMIT: 2.79 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
|
|||
|
-15.939387 -1.439101 -0.315847
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 2
|
|||
|
-0.744600
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 3
|
|||
|
-0.744600
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 5
|
|||
|
-15.733567 -0.770915 -0.078782
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 6
|
|||
|
-0.272800
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 7
|
|||
|
-0.272800
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*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 -106.686119347 6.17D+00 -1.07D+02 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.960506
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -107.580490539 1.74D+00 -8.94D-01 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.914190
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -107.657978862 2.23D-01 -7.75D-02 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.934170
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -107.661988604 5.91D-02 -4.01D-03 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.934055
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -107.662314224 6.20D-03 -3.26D-04 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.934263
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -107.662318483 8.57D-04 -4.26D-06 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.934282
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -107.662318550 8.42D-05 -6.77D-08 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.934279
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -107.662318551 8.05D-06 -7.28D-10 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.934280
|
|||
|
@ MULPOP N _1 0.00; N _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -107.662318551 7.56D-07 -7.25D-12 3 1 1 0 2 0 0 0
|
|||
|
|
|||
|
@ *** DIIS converged in 9 iterations !
|
|||
|
@ Converged SCF energy, gradient: -107.662318551074 7.56D-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 -15.61980855 -1.65212179 -0.66205930 0.30071477 0.39038212
|
|||
|
0.78748016 1.07637098 1.20612427 1.75772192 2.54103964
|
|||
|
2.64893742 3.04421176 3.20279458 3.57297862 5.19738017
|
|||
|
6.56823841 6.71286340 7.27531126 7.94631414 8.64086064
|
|||
|
9.14413941 10.01703407 10.18552741
|
|||
|
|
|||
|
2 B3u -0.89150071 0.30923195 1.13995702 1.23918904 2.46572303
|
|||
|
2.73165814 3.04366752 4.25328705 7.03347079 7.23959916
|
|||
|
8.62575311 8.64126824 9.10094325 11.84899352 14.75219910
|
|||
|
26.45726235
|
|||
|
|
|||
|
3 B2u -0.89150071 0.30923195 1.13995702 1.23918904 2.46572303
|
|||
|
2.73165814 3.04366752 4.25328705 7.03347079 7.23959916
|
|||
|
8.62575311 8.64126824 9.10094325 11.84899352 14.75219910
|
|||
|
26.45726235
|
|||
|
|
|||
|
4 B1g 0.78748016 2.54103964 3.20279458 6.71286340 7.27531126
|
|||
|
8.64086064 10.18552741 10.34950937
|
|||
|
|
|||
|
5 B1u -15.51103251 -0.61971660 0.27729389 0.61319801 1.00012975
|
|||
|
1.17585225 1.43079633 2.15458912 2.64293936 2.85193107
|
|||
|
3.60722818 3.93327050 4.38983027 4.58261017 6.40256878
|
|||
|
7.65109019 7.85205723 7.89187749 8.29083083 9.85290408
|
|||
|
10.03675778 13.35023838
|
|||
|
|
|||
|
6 B2g 0.32037486 0.69369777 1.41396951 2.15226694 3.16111518
|
|||
|
3.17210084 3.75768637 5.82985739 8.37844103 8.51300785
|
|||
|
8.90094421 10.40899418 10.92398477 14.80259294 19.07275947
|
|||
|
29.12992251
|
|||
|
|
|||
|
7 B3g 0.32037486 0.69369777 1.41396951 2.15226694 3.16111518
|
|||
|
3.17210084 3.75768637 5.82985739 8.37844103 8.51300785
|
|||
|
8.90094421 10.40899418 10.92398477 14.80259294 19.07275947
|
|||
|
29.12992251
|
|||
|
|
|||
|
8 Au 1.17585225 2.85193107 4.58261017 7.85205723 7.89187749
|
|||
|
10.03675778 13.82747952 15.79395801
|
|||
|
|
|||
|
E(LUMO) : 0.27729389 au (symmetry 5)
|
|||
|
- E(HOMO) : -0.61971660 au (symmetry 5)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.89701049 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.605 0.333
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -107.662318551074
|
|||
|
@ Nuclear repulsion: 37.692307692308
|
|||
|
@ Electronic energy: -145.354626243381
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000756473
|
|||
|
|
|||
|
|
|||
|
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 0.7063 -0.0200 0.0008 0.0886 -0.0186 -0.0000 -0.0916
|
|||
|
2 N :s 0.0255 0.8725 0.0750 0.1549 0.0293 -0.0000 -0.6622
|
|||
|
3 N :s 0.0062 -0.0398 -0.0029 -0.6762 0.8219 -0.0000 2.4435
|
|||
|
4 N :s -0.0081 -0.2561 0.1545 0.2675 0.7736 0.0000 1.6551
|
|||
|
5 N :s -0.0070 -0.2148 0.2501 2.9384 -1.1043 -0.0000 -2.2853
|
|||
|
6 N :pz -0.0317 -0.6540 0.8734 -0.2430 -0.1636 0.0000 0.2789
|
|||
|
7 N :pz 0.0089 0.0470 -0.0363 0.0780 0.1049 -0.0000 -0.4335
|
|||
|
8 N :pz 0.0128 0.2845 -0.2258 -0.3132 0.2197 0.0000 3.3107
|
|||
|
9 N :pz 0.0078 0.1511 -0.1141 0.4709 2.8337 0.0000 2.7687
|
|||
|
10 N :dxx -0.0020 -0.0032 0.0053 -0.0305 0.0109 -0.0858 0.0474
|
|||
|
11 N :dyy -0.0020 -0.0032 0.0053 -0.0305 0.0109 0.0858 0.0474
|
|||
|
12 N :dzz 0.0046 0.0145 -0.0165 -0.0144 -0.0015 -0.0000 -0.0134
|
|||
|
13 N :dxx 0.0013 -0.0030 0.0006 -0.0582 0.0321 0.3808 0.1106
|
|||
|
14 N :dyy 0.0013 -0.0030 0.0006 -0.0582 0.0321 -0.3808 0.1106
|
|||
|
15 N :dzz -0.0187 -0.0145 0.0294 -0.1492 0.0660 0.0000 0.0498
|
|||
|
16 N :dxx -0.0004 -0.0009 -0.0075 -0.5165 0.4173 -0.3063 1.1335
|
|||
|
17 N :dyy -0.0004 -0.0009 -0.0075 -0.5165 0.4173 0.3063 1.1335
|
|||
|
18 N :dzz -0.0006 -0.0007 -0.0104 -0.7741 -0.3339 -0.0000 -1.3165
|
|||
|
19 N :fxxz 0.0007 -0.0000 -0.0028 0.0100 0.0068 0.0025 -0.0010
|
|||
|
20 N :fyyz 0.0007 -0.0000 -0.0028 0.0100 0.0068 -0.0025 -0.0010
|
|||
|
21 N :fzzz 0.0001 -0.0022 0.0009 0.0135 0.0050 -0.0000 0.0106
|
|||
|
22 N :fxxz 0.0004 -0.0078 0.0047 0.0632 0.0333 0.0017 -0.1950
|
|||
|
23 N :fyyz 0.0004 -0.0078 0.0047 0.0632 0.0333 -0.0017 -0.1950
|
|||
|
24 N :fzzz 0.0014 -0.0074 0.0043 0.0914 0.1262 -0.0000 0.0803
|
|||
|
25 N :g500 -0.0003 -0.0001 0.0003 -0.0091 0.0071 -0.0364 0.0204
|
|||
|
26 N :g500 -0.0005 -0.0001 0.0006 -0.0181 0.0142 -0.0000 0.0409
|
|||
|
27 N :g500 0.0013 0.0022 -0.0029 -0.0096 0.0015 -0.0411 0.0119
|
|||
|
28 N :g500 -0.0003 -0.0001 0.0003 -0.0091 0.0071 0.0364 0.0204
|
|||
|
29 N :g500 0.0013 0.0022 -0.0029 -0.0096 0.0015 0.0411 0.0119
|
|||
|
30 N :g500 0.0016 0.0026 -0.0041 -0.0044 -0.0086 -0.0000 -0.0208
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13
|
|||
|
1 N :s 0.1816 -0.1274 0.0000 0.0934 0.3453 -0.0000
|
|||
|
2 N :s 1.0735 -0.4586 0.0000 -0.0377 0.8293 -0.0000
|
|||
|
3 N :s -0.9432 2.7395 -0.0000 -4.6763 -2.6286 -0.0000
|
|||
|
4 N :s 4.6946 10.2180 -0.0000 8.2753 6.3161 0.0000
|
|||
|
5 N :s 2.6771 -0.7360 0.0000 2.1036 2.1265 0.0000
|
|||
|
6 N :pz 0.5237 -0.2364 -0.0000 0.4023 -0.3596 -0.0000
|
|||
|
7 N :pz -0.7459 -6.6087 0.0000 -3.7007 0.7831 -0.0000
|
|||
|
8 N :pz 3.6984 29.6095 -0.0000 12.2178 -3.2448 0.0000
|
|||
|
9 N :pz 0.9895 1.6660 -0.0000 -1.5371 0.6638 0.0000
|
|||
|
10 N :dxx -0.0541 0.0222 0.1824 -0.0725 -0.1337 -0.0702
|
|||
|
11 N :dyy -0.0541 0.0222 -0.1824 -0.0725 -0.1337 0.0702
|
|||
|
12 N :dzz -0.0281 0.1788 0.0000 0.0723 -0.0962 -0.0000
|
|||
|
13 N :dxx -0.1353 -0.0551 -1.2139 -0.3311 -0.2888 0.5857
|
|||
|
14 N :dyy -0.1353 -0.0551 1.2139 -0.3311 -0.2888 -0.5857
|
|||
|
15 N :dzz -0.5273 -1.6465 -0.0000 -1.3855 -0.6200 -0.0000
|
|||
|
16 N :dxx -0.7273 0.8048 0.2608 -1.0640 -0.9214 -0.1039
|
|||
|
17 N :dyy -0.7273 0.8048 -0.2608 -1.0640 -0.9214 0.1039
|
|||
|
18 N :dzz -2.5828 -5.1021 0.0000 -1.2122 -1.5168 -0.0000
|
|||
|
19 N :fxxz 0.0083 -0.0729 -0.0062 -0.0633 0.0597 -0.0420
|
|||
|
20 N :fyyz 0.0083 -0.0729 0.0062 -0.0633 0.0597 0.0420
|
|||
|
21 N :fzzz 0.0434 0.0759 0.0000 0.0244 0.0793 -0.0000
|
|||
|
22 N :fxxz -0.1989 -2.4980 0.1112 -1.3321 0.5069 0.4067
|
|||
|
23 N :fyyz -0.1989 -2.4980 -0.1112 -1.3321 0.5069 -0.4067
|
|||
|
24 N :fzzz 0.0083 -1.8409 0.0000 -1.5673 0.8275 -0.0000
|
|||
|
25 N :g500 -0.0178 0.0038 0.0932 -0.0473 -0.0391 -0.0269
|
|||
|
26 N :g500 -0.0357 0.0076 0.0000 -0.0946 -0.0782 -0.0000
|
|||
|
27 N :g500 -0.0125 0.1011 0.1052 0.0309 -0.0608 -0.0481
|
|||
|
28 N :g500 -0.0178 0.0038 -0.0932 -0.0473 -0.0391 0.0269
|
|||
|
29 N :g500 -0.0125 0.1011 -0.1052 0.0309 -0.0608 0.0481
|
|||
|
30 N :g500 -0.0180 0.0193 0.0000 0.0510 -0.0455 -0.0000
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B3u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 N :px 0.7843 -0.2307 0.2909 0.6056 -0.0000 -0.0521 -0.5795
|
|||
|
2 N :px -0.0240 0.6057 0.7356 1.8199 0.0000 0.1782 2.1440
|
|||
|
3 N :px -0.1555 -2.6221 -4.5358 -6.5855 0.0000 3.2055 -7.9012
|
|||
|
4 N :px -0.1375 1.0101 0.5765 0.5214 0.0000 -0.3245 0.6724
|
|||
|
5 N :dxz -0.0247 0.0031 -0.1429 0.0652 0.0000 0.2024 0.0446
|
|||
|
6 N :dxz -0.0124 0.0304 0.6706 -0.5397 -0.0000 -1.9075 -0.2651
|
|||
|
7 N :dxz -0.0208 -0.0069 -1.2785 0.8884 -0.0000 1.5066 0.5468
|
|||
|
8 N :fxxx -0.0008 0.0178 0.0244 0.0401 0.0138 -0.0248 0.0692
|
|||
|
9 N :fxyy -0.0008 0.0178 0.0244 0.0401 -0.0415 -0.0248 0.0692
|
|||
|
10 N :fxzz 0.0058 0.0123 0.0254 0.0356 -0.0000 -0.0320 0.0630
|
|||
|
11 N :fxxx 0.0022 0.2877 0.4021 0.8029 -0.1223 -0.2053 1.2396
|
|||
|
12 N :fxyy 0.0022 0.2877 0.4021 0.8029 0.3668 -0.2053 1.2396
|
|||
|
13 N :fxzz 0.0058 0.2888 0.6657 0.6085 -0.0000 -1.2150 0.7588
|
|||
|
14 N :g500 -0.0020 -0.0017 -0.0564 0.0376 -0.0024 0.1157 0.0140
|
|||
|
15 N :g500 -0.0020 -0.0017 -0.0564 0.0376 0.0072 0.1157 0.0140
|
|||
|
16 N :g500 -0.0035 0.0019 -0.0909 0.0766 0.0000 0.2456 0.0633
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 N :px 0.2992 -1.4051 0.0000 2.2211
|
|||
|
2 N :px 1.4434 1.0721 -0.0000 0.6062
|
|||
|
3 N :px 0.1925 4.9081 0.0000 -3.2508
|
|||
|
4 N :px -0.1441 0.0497 -0.0000 -0.4469
|
|||
|
5 N :dxz 0.0917 1.0975 0.0000 -0.0842
|
|||
|
6 N :dxz -0.0262 -5.4259 -0.0000 -1.0457
|
|||
|
7 N :dxz 0.9907 0.9111 0.0000 0.5612
|
|||
|
8 N :fxxx -0.0042 -0.0265 0.0393 -0.1563
|
|||
|
9 N :fxyy -0.0042 -0.0265 -0.1179 -0.1563
|
|||
|
10 N :fxzz -0.0026 -0.1316 0.0000 0.1877
|
|||
|
11 N :fxxx 0.1841 -0.5290 -0.0371 0.4592
|
|||
|
12 N :fxyy 0.1841 -0.5290 0.1113 0.4592
|
|||
|
13 N :fxzz -1.2113 -1.1205 -0.0000 -0.2521
|
|||
|
14 N :g500 0.0522 0.4306 -0.1133 0.0829
|
|||
|
15 N :g500 0.0522 0.4306 0.3399 0.0829
|
|||
|
16 N :g500 0.1628 0.9064 0.0000 0.3088
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 N :py 0.7843 -0.2307 0.2909 0.6056 0.0000 -0.0521 -0.5795
|
|||
|
2 N :py -0.0240 0.6057 0.7356 1.8199 0.0000 0.1782 2.1440
|
|||
|
3 N :py -0.1555 -2.6221 -4.5358 -6.5855 -0.0000 3.2055 -7.9012
|
|||
|
4 N :py -0.1375 1.0101 0.5765 0.5214 0.0000 -0.3245 0.6724
|
|||
|
5 N :dyz -0.0247 0.0031 -0.1429 0.0652 -0.0000 0.2024 0.0446
|
|||
|
6 N :dyz -0.0124 0.0304 0.6706 -0.5397 0.0000 -1.9075 -0.2651
|
|||
|
7 N :dyz -0.0208 -0.0069 -1.2785 0.8884 -0.0000 1.5066 0.5468
|
|||
|
8 N :fxxy -0.0008 0.0178 0.0244 0.0401 -0.0415 -0.0248 0.0692
|
|||
|
9 N :fyyy -0.0008 0.0178 0.0244 0.0401 0.0138 -0.0248 0.0692
|
|||
|
10 N :fyzz 0.0058 0.0123 0.0254 0.0356 0.0000 -0.0320 0.0630
|
|||
|
11 N :fxxy 0.0022 0.2877 0.4021 0.8029 0.3668 -0.2053 1.2396
|
|||
|
12 N :fyyy 0.0022 0.2877 0.4021 0.8029 -0.1223 -0.2053 1.2396
|
|||
|
13 N :fyzz 0.0058 0.2888 0.6657 0.6085 0.0000 -1.2150 0.7588
|
|||
|
14 N :g500 -0.0020 -0.0017 -0.0564 0.0376 0.0072 0.1157 0.0140
|
|||
|
15 N :g500 -0.0020 -0.0017 -0.0564 0.0376 -0.0024 0.1157 0.0140
|
|||
|
16 N :g500 -0.0035 0.0019 -0.0909 0.0766 -0.0000 0.2456 0.0633
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 N :py 0.2992 -1.4051 0.0000 2.2211
|
|||
|
2 N :py 1.4434 1.0721 -0.0000 0.6062
|
|||
|
3 N :py 0.1925 4.9081 -0.0000 -3.2508
|
|||
|
4 N :py -0.1441 0.0497 -0.0000 -0.4469
|
|||
|
5 N :dyz 0.0917 1.0975 0.0000 -0.0842
|
|||
|
6 N :dyz -0.0262 -5.4259 -0.0000 -1.0457
|
|||
|
7 N :dyz 0.9907 0.9111 0.0000 0.5612
|
|||
|
8 N :fxxy -0.0042 -0.0265 -0.1179 -0.1563
|
|||
|
9 N :fyyy -0.0042 -0.0265 0.0393 -0.1563
|
|||
|
10 N :fyzz -0.0026 -0.1316 0.0000 0.1877
|
|||
|
11 N :fxxy 0.1841 -0.5290 0.1113 0.4592
|
|||
|
12 N :fyyy 0.1841 -0.5290 -0.0371 0.4592
|
|||
|
13 N :fyzz -1.2113 -1.1205 0.0000 -0.2521
|
|||
|
14 N :g500 0.0522 0.4306 0.3399 0.0829
|
|||
|
15 N :g500 0.0522 0.4306 -0.1133 0.0829
|
|||
|
16 N :g500 0.1628 0.9064 0.0000 0.3088
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (B1g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 N :dxy 0.1717 -0.3649 -0.1403 -0.0000 1.8703 0.6587 -1.7453
|
|||
|
2 N :dxy -0.7616 2.4278 1.1713 0.0000 -8.1500 -3.3031 11.5496
|
|||
|
3 N :dxy 0.6126 -0.5216 -0.2078 -0.0000 0.6219 0.2307 -0.5701
|
|||
|
4 N :fxyz -0.0050 0.0124 -0.0841 0.0000 -0.2292 0.7348 -0.0011
|
|||
|
5 N :fxyz -0.0034 -0.2224 0.8134 -0.0000 -0.0108 -0.5970 -0.0299
|
|||
|
6 N :g500 0.0727 -0.1865 -0.0537 0.1791 0.7949 0.2643 -1.3159
|
|||
|
7 N :g500 0.0727 -0.1865 -0.0537 -0.1791 0.7949 0.2643 -1.3159
|
|||
|
8 N :g500 0.0822 -0.2103 -0.0963 -0.0000 1.0715 0.6946 -1.2314
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 N :dxy -1.7342
|
|||
|
2 N :dxy 5.4743
|
|||
|
3 N :dxy -0.3476
|
|||
|
4 N :fxyz -0.0564
|
|||
|
5 N :fxyz -0.1704
|
|||
|
6 N :g500 -0.6654
|
|||
|
7 N :g500 -0.6654
|
|||
|
8 N :g500 -0.0641
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 5 (B1u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 N :s 0.7117 -0.0036 0.0460 -0.0446 -0.0791 -0.0000 0.0894
|
|||
|
2 N :s 0.0133 0.5477 0.3812 -0.0462 0.0001 -0.0000 0.5271
|
|||
|
3 N :s 0.0015 0.0045 1.2244 3.8254 -4.7326 -0.0000 -5.7984
|
|||
|
4 N :s 0.0058 -0.0652 16.7714 37.1374 -58.3493 -0.0000 -40.2023
|
|||
|
5 N :s -0.0091 -0.1710 27.7404 -82.7735 -10.4531 0.0000 77.2034
|
|||
|
6 N :pz -0.0166 0.3970 0.1665 0.1255 0.1196 0.0000 0.2996
|
|||
|
7 N :pz 0.0143 -0.0126 -0.2367 4.4895 -1.1808 -0.0000 -8.4102
|
|||
|
8 N :pz -0.0131 0.0254 -11.1335 -30.5207 40.8873 0.0000 45.7018
|
|||
|
9 N :pz 0.0046 0.0528 -7.4294 15.1155 4.1439 -0.0000 -13.0670
|
|||
|
10 N :dxx -0.0015 0.0017 -0.0138 -0.0081 0.0407 0.0483 0.0088
|
|||
|
11 N :dyy -0.0015 0.0017 -0.0138 -0.0081 0.0407 -0.0483 0.0088
|
|||
|
12 N :dzz 0.0008 0.0012 -0.0289 0.0915 0.0283 -0.0000 -0.1595
|
|||
|
13 N :dxx -0.0000 0.0022 -0.0736 0.5718 -0.0380 -0.0762 -1.0799
|
|||
|
14 N :dyy -0.0000 0.0022 -0.0736 0.5718 -0.0380 0.0762 -1.0799
|
|||
|
15 N :dzz -0.0084 0.0083 0.7750 -0.1681 -1.9057 -0.0000 0.8637
|
|||
|
16 N :dxx 0.0013 0.0144 -0.0481 4.9163 -1.8630 1.0192 -7.4163
|
|||
|
17 N :dyy 0.0013 0.0144 -0.0481 4.9163 -1.8630 -1.0192 -7.4163
|
|||
|
18 N :dzz 0.0022 0.0015 1.3682 6.6150 -6.2929 -0.0000 -8.5037
|
|||
|
19 N :fxxz -0.0001 0.0009 0.0217 -0.0290 -0.0406 -0.0113 0.0642
|
|||
|
20 N :fyyz -0.0001 0.0009 0.0217 -0.0290 -0.0406 0.0113 0.0642
|
|||
|
21 N :fzzz -0.0002 -0.0001 -0.0102 0.0707 -0.0024 -0.0000 -0.1375
|
|||
|
22 N :fxxz 0.0025 0.0006 0.4149 2.2217 -1.9433 -0.2652 -3.7706
|
|||
|
23 N :fyyz 0.0025 0.0006 0.4149 2.2217 -1.9433 0.2652 -3.7706
|
|||
|
24 N :fzzz 0.0025 -0.0000 0.3062 2.1290 -1.6270 -0.0000 -3.7023
|
|||
|
25 N :g500 -0.0002 0.0004 -0.0027 -0.0260 0.0175 0.0181 0.0463
|
|||
|
26 N :g500 -0.0005 0.0007 -0.0053 -0.0519 0.0350 0.0000 0.0927
|
|||
|
27 N :g500 0.0004 -0.0001 -0.0309 0.1423 0.0174 0.0504 -0.2722
|
|||
|
28 N :g500 -0.0002 0.0004 -0.0027 -0.0260 0.0175 -0.0181 0.0463
|
|||
|
29 N :g500 0.0004 -0.0001 -0.0309 0.1423 0.0174 -0.0504 -0.2722
|
|||
|
30 N :g500 0.0006 -0.0004 -0.0259 0.1223 0.0134 -0.0000 -0.2316
|
|||
|
|
|||
|
Orbital 8 9 10 11 12
|
|||
|
1 N :s 0.1989 -0.0759 -0.0000 -0.1005 0.2789
|
|||
|
2 N :s 1.2653 -0.1531 -0.0000 -0.4228 0.4683
|
|||
|
3 N :s 5.6334 10.4431 -0.0000 9.7107 2.6201
|
|||
|
4 N :s 84.6921 54.6989 -0.0000 -36.5503 67.8864
|
|||
|
5 N :s 22.8068 -59.8713 0.0000 4.0446 41.6596
|
|||
|
6 N :pz 0.1478 0.7188 0.0000 0.1480 0.6940
|
|||
|
7 N :pz -0.2393 15.2540 -0.0000 -2.8508 -11.1561
|
|||
|
8 N :pz -55.9071 -81.7452 0.0000 12.8665 -17.6674
|
|||
|
9 N :pz -5.8286 8.7620 -0.0000 -0.7399 -7.9411
|
|||
|
10 N :dxx -0.0559 -0.0544 0.0533 0.0469 -0.1051
|
|||
|
11 N :dyy -0.0559 -0.0544 -0.0533 0.0469 -0.1051
|
|||
|
12 N :dzz -0.1287 0.2875 0.0000 0.0566 -0.3165
|
|||
|
13 N :dxx -0.2400 1.7991 0.0356 -0.1045 -1.7845
|
|||
|
14 N :dyy -0.2400 1.7991 -0.0356 -0.1045 -1.7845
|
|||
|
15 N :dzz 3.3970 -1.1362 -0.0000 1.8387 6.6380
|
|||
|
16 N :dxx 0.7206 9.3047 1.0241 -0.2059 -3.8342
|
|||
|
17 N :dyy 0.7206 9.3047 -1.0241 -0.2059 -3.8342
|
|||
|
18 N :dzz 6.4243 12.2309 -0.0000 -0.6316 0.0474
|
|||
|
19 N :fxxz 0.0846 -0.1020 -0.0499 0.0904 0.2126
|
|||
|
20 N :fyyz 0.0846 -0.1020 0.0499 0.0904 0.2126
|
|||
|
21 N :fzzz -0.0380 0.2451 -0.0000 -0.0243 -0.2465
|
|||
|
22 N :fxxz 2.2195 7.1231 -0.9324 1.2293 -1.3560
|
|||
|
23 N :fyyz 2.2195 7.1231 0.9324 1.2293 -1.3560
|
|||
|
24 N :fzzz 1.7593 6.9167 -0.0000 -0.5840 -1.9479
|
|||
|
25 N :g500 -0.0182 -0.0904 0.0261 0.0400 0.0257
|
|||
|
26 N :g500 -0.0363 -0.1808 0.0000 0.0800 0.0514
|
|||
|
27 N :g500 -0.1127 0.4575 0.1264 -0.1135 -0.4990
|
|||
|
28 N :g500 -0.0182 -0.0904 -0.0261 0.0400 0.0257
|
|||
|
29 N :g500 -0.1127 0.4575 -0.1264 -0.1135 -0.4990
|
|||
|
30 N :g500 -0.0981 0.3968 0.0000 0.0046 -0.4301
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 6 (B2g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 N :px 0.2715 -0.5854 0.6210 -0.7094 -0.0000 0.5328 -0.5861
|
|||
|
2 N :px 0.2817 0.5277 -0.3418 -4.2524 -0.0000 -2.6528 4.9523
|
|||
|
3 N :px 0.3248 1.0219 17.1848 39.3248 0.0000 -0.3112 -38.2042
|
|||
|
4 N :px 2.6486 3.2285 3.1700 0.7835 0.0000 -2.2029 0.0119
|
|||
|
5 N :dxz -0.0000 -0.0311 0.0412 0.1626 -0.0000 0.1037 -0.0276
|
|||
|
6 N :dxz -0.1162 -0.2884 -2.0958 -4.2124 0.0000 0.7288 2.4157
|
|||
|
7 N :dxz -0.6711 -1.6998 -6.1556 -7.2289 -0.0000 2.7436 5.7980
|
|||
|
8 N :fxxx 0.0061 0.0098 -0.0269 -0.1322 0.0149 -0.0560 0.1439
|
|||
|
9 N :fxyy 0.0061 0.0098 -0.0269 -0.1322 -0.0446 -0.0560 0.1439
|
|||
|
10 N :fxzz 0.0151 0.0324 0.1157 0.1584 -0.0000 -0.1154 0.0112
|
|||
|
11 N :fxxx 0.0791 0.1256 -0.6946 -2.7326 -0.2422 -0.6488 3.3764
|
|||
|
12 N :fxyy 0.0791 0.1256 -0.6946 -2.7326 0.7266 -0.6488 3.3764
|
|||
|
13 N :fxzz 0.1590 0.3174 0.0874 -1.6249 -0.0000 -1.7116 2.0497
|
|||
|
14 N :g500 0.0012 -0.0026 0.0563 0.1500 0.0205 0.0341 -0.0335
|
|||
|
15 N :g500 0.0012 -0.0026 0.0563 0.1500 -0.0616 0.0341 -0.0335
|
|||
|
16 N :g500 -0.0059 -0.0175 -0.0097 0.0514 -0.0000 0.0952 0.0254
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 N :px -1.3778 -0.0000 0.4369
|
|||
|
2 N :px -5.6614 -0.0000 5.6659
|
|||
|
3 N :px 6.6522 0.0000 4.1567
|
|||
|
4 N :px -1.1509 0.0000 0.5903
|
|||
|
5 N :dxz 0.1730 -0.0000 0.8146
|
|||
|
6 N :dxz 4.1744 0.0000 -11.9176
|
|||
|
7 N :dxz 1.5663 -0.0000 -1.9059
|
|||
|
8 N :fxxx -0.0795 0.0682 -0.0799
|
|||
|
9 N :fxyy -0.0795 -0.2047 -0.0799
|
|||
|
10 N :fxzz -0.3223 -0.0000 0.8746
|
|||
|
11 N :fxxx -1.3788 -0.1783 0.1562
|
|||
|
12 N :fxyy -1.3788 0.5349 0.1562
|
|||
|
13 N :fxzz -2.5635 -0.0000 1.5548
|
|||
|
14 N :g500 -0.0062 0.2036 1.0815
|
|||
|
15 N :g500 -0.0062 -0.6107 1.0815
|
|||
|
16 N :g500 0.1354 -0.0000 0.2655
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 7 (B3g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 N :py 0.2715 -0.5854 0.6210 -0.7094 0.0000 0.5328 -0.5861
|
|||
|
2 N :py 0.2817 0.5277 -0.3418 -4.2524 -0.0000 -2.6528 4.9523
|
|||
|
3 N :py 0.3248 1.0219 17.1848 39.3248 0.0000 -0.3112 -38.2042
|
|||
|
4 N :py 2.6486 3.2285 3.1700 0.7835 -0.0000 -2.2029 0.0119
|
|||
|
5 N :dyz -0.0000 -0.0311 0.0412 0.1626 -0.0000 0.1037 -0.0276
|
|||
|
6 N :dyz -0.1162 -0.2884 -2.0958 -4.2124 0.0000 0.7288 2.4157
|
|||
|
7 N :dyz -0.6711 -1.6998 -6.1556 -7.2289 -0.0000 2.7436 5.7980
|
|||
|
8 N :fxxy 0.0061 0.0098 -0.0269 -0.1322 -0.0446 -0.0560 0.1439
|
|||
|
9 N :fyyy 0.0061 0.0098 -0.0269 -0.1322 0.0149 -0.0560 0.1439
|
|||
|
10 N :fyzz 0.0151 0.0324 0.1157 0.1584 -0.0000 -0.1154 0.0112
|
|||
|
11 N :fxxy 0.0791 0.1256 -0.6946 -2.7326 0.7266 -0.6488 3.3764
|
|||
|
12 N :fyyy 0.0791 0.1256 -0.6946 -2.7326 -0.2422 -0.6488 3.3764
|
|||
|
13 N :fyzz 0.1590 0.3174 0.0874 -1.6249 -0.0000 -1.7116 2.0497
|
|||
|
14 N :g500 0.0012 -0.0026 0.0563 0.1500 -0.0616 0.0341 -0.0335
|
|||
|
15 N :g500 0.0012 -0.0026 0.0563 0.1500 0.0205 0.0341 -0.0335
|
|||
|
16 N :g500 -0.0059 -0.0175 -0.0097 0.0514 -0.0000 0.0952 0.0254
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 N :py -1.3778 0.0000 0.4369
|
|||
|
2 N :py -5.6614 -0.0000 5.6659
|
|||
|
3 N :py 6.6522 0.0000 4.1567
|
|||
|
4 N :py -1.1509 0.0000 0.5903
|
|||
|
5 N :dyz 0.1730 -0.0000 0.8146
|
|||
|
6 N :dyz 4.1744 0.0000 -11.9176
|
|||
|
7 N :dyz 1.5663 -0.0000 -1.9059
|
|||
|
8 N :fxxy -0.0795 -0.2047 -0.0799
|
|||
|
9 N :fyyy -0.0795 0.0682 -0.0799
|
|||
|
10 N :fyzz -0.3223 -0.0000 0.8746
|
|||
|
11 N :fxxy -1.3788 0.5349 0.1562
|
|||
|
12 N :fyyy -1.3788 -0.1783 0.1562
|
|||
|
13 N :fyzz -2.5635 -0.0000 1.5548
|
|||
|
14 N :g500 -0.0062 -0.6107 1.0815
|
|||
|
15 N :g500 -0.0062 0.2036 1.0815
|
|||
|
16 N :g500 0.1354 -0.0000 0.2655
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 8 (Au )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 N :dxy 0.0966 -0.1066 0.0961 0.2911 0.0000 0.1377 0.7841
|
|||
|
2 N :dxy -0.1524 -0.0712 1.7657 1.4998 -0.0000 2.2219 -8.7824
|
|||
|
3 N :dxy 2.0385 -2.0483 1.1135 1.1669 -0.0000 -0.4607 -0.4533
|
|||
|
4 N :fxyz -0.0227 0.0998 -0.1262 -0.2859 0.0000 0.2980 2.1048
|
|||
|
5 N :fxyz -0.5305 1.8649 -2.0528 -1.8330 0.0000 0.8334 1.9288
|
|||
|
6 N :g500 0.0361 -0.0521 0.0632 -0.0290 0.2439 -0.4112 0.6937
|
|||
|
7 N :g500 0.0361 -0.0521 0.0632 -0.0290 -0.2439 -0.4112 0.6937
|
|||
|
8 N :g500 0.1007 -0.2527 0.2463 0.8997 0.0000 -0.6275 -0.4166
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 N :dxy -4.6434
|
|||
|
2 N :dxy 23.2405
|
|||
|
3 N :dxy -0.6931
|
|||
|
4 N :fxyz 0.1352
|
|||
|
5 N :fxyz -1.6385
|
|||
|
6 N :g500 -2.2960
|
|||
|
7 N :g500 -2.2960
|
|||
|
8 N :g500 -2.0746
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.62 seconds
|
|||
|
Total wall time used in SIRIUS : 0.35 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 : -108.0834901693061170
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -108.0834595817027122
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -108.0848172785094334
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -108.0849203814217816
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -108.0848945395231340
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -108.0848937399106404
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -108.0848947450472934
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -108.0848947178382105
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -108.0848946918832496
|
|||
|
Iter. 9: Coupled cluster CC2 energy : -108.0848946933788568
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -108.084894693379
|
|||
|
Final 2-norm of the CC vector function: 1.70692369D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -107.6623185511
|
|||
|
|
|||
|
Total MP2 energy: -108.0834901693
|
|||
|
|
|||
|
Total CC2 energy: -108.0848946934
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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 0.6260386682 17.0353787304
|
|||
|
2 0.6437383172 17.5170106789
|
|||
|
3 0.7303506460 19.8738520370
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -107.458856025190869
|
|||
|
@@ 1 2 -107.441156376220775
|
|||
|
@@ 1 3 -107.354544047352974
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.0354 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4473 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5527 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2104
|
|||
|
|
|||
|
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 | | -0.205978 |
|
|||
|
| 5 5 | 1 2 | 140 | | 0.933157 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.053768 |
|
|||
|
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.053900 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.039373 |
|
|||
|
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.050647 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.039373 |
|
|||
|
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.050647 |
|
|||
|
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.041491 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9638
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196415
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037697
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.5170 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2231 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7769 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0474
|
|||
|
|
|||
|
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 | | 0.946970 |
|
|||
|
| 5 5 | 1 2 | 140 | | -0.198375 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.061164 |
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.058341 |
|
|||
|
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.048756 |
|
|||
|
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.048756 |
|
|||
|
| 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | -0.044506 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9747
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196187
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038869
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.8739 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6816 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3184 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7071
|
|||
|
|
|||
|
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 | | 0.939006 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.075807 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.050386 |
|
|||
|
| 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | -0.051761 |
|
|||
|
| 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | -0.051761 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9462
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195634
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041562
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.5622411119 15.2993589135
|
|||
|
2 0.6265906204 17.0503981147
|
|||
|
3 0.7180654131 19.5395538427
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -107.522653581516423
|
|||
|
@@ 1 2 -107.458304072953780
|
|||
|
@@ 1 3 -107.366829280317020
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2994 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3384 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2126 % / 0.4490 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.2535
|
|||
|
|
|||
|
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 | | -0.684597 |
|
|||
|
| 5 5 | 1 2 | 140 | | 0.693666 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 31 28 | (-) 493 | -0.003689 |
|
|||
|
| 1 1 1 1 | 1 1 3 2 | 55 28 | (-) 1513 | -0.003764 |
|
|||
|
| 1 1 1 1 | 4 1 3 2 | 58 28 | (-) 1681 | 0.003364 |
|
|||
|
| 1 1 1 1 | 5 1 3 2 | 59 28 | (+) 1739 | 0.003601 |
|
|||
|
| 1 1 1 1 | 1 2 3 2 | 55 29 | (-) 1514 | 0.003466 |
|
|||
|
| 1 1 1 1 | 1 4 3 2 | 55 31 | (-) 1516 | -0.005267 |
|
|||
|
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.011893 |
|
|||
|
| 1 1 1 1 | 6 1 3 3 | 60 55 | (-) 1825 | 0.004456 |
|
|||
|
| 1 1 1 1 | 9 1 3 3 | 63 55 | (-) 2008 | 0.003649 |
|
|||
|
| 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | -0.003398 |
|
|||
|
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | -0.003827 |
|
|||
|
| 2 1 2 1 | 3 1 1 2 | 84 28 | (-) 3514 | 0.003327 |
|
|||
|
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.011903 |
|
|||
|
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.010501 |
|
|||
|
| 2 1 2 1 | 2 1 1 3 | 83 55 | (+) 3458 | -0.005665 |
|
|||
|
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.003909 |
|
|||
|
| 2 1 2 1 | 3 1 1 3 | 84 55 | (+) 3541 | -0.007542 |
|
|||
|
| 2 1 2 1 | 3 1 1 3 | 84 55 | (-) 3541 | -0.007832 |
|
|||
|
| 2 1 2 1 | 6 1 1 3 | 87 55 | (+) 3796 | 0.003565 |
|
|||
|
| 2 1 2 1 | 6 1 1 3 | 87 55 | (-) 3796 | 0.003783 |
|
|||
|
| 2 1 2 1 | 1 2 1 3 | 82 56 | (+) 3377 | 0.003454 |
|
|||
|
| 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | -0.003398 |
|
|||
|
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | -0.003827 |
|
|||
|
| 3 1 3 1 | 3 1 1 2 | 99 28 | (-) 4879 | 0.003327 |
|
|||
|
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.011903 |
|
|||
|
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.010501 |
|
|||
|
| 3 1 3 1 | 2 1 1 3 | 98 55 | (+) 4808 | -0.005665 |
|
|||
|
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.003909 |
|
|||
|
| 3 1 3 1 | 3 1 1 3 | 99 55 | (+) 4906 | -0.007542 |
|
|||
|
| 3 1 3 1 | 3 1 1 3 | 99 55 | (-) 4906 | -0.007832 |
|
|||
|
| 3 1 3 1 | 6 1 1 3 | 102 55 | (+) 5206 | 0.003565 |
|
|||
|
| 3 1 3 1 | 6 1 1 3 | 102 55 | (-) 5206 | 0.003783 |
|
|||
|
| 3 1 3 1 | 1 2 1 3 | 97 56 | (+) 4712 | 0.003454 |
|
|||
|
| 5 1 5 1 | 1 1 2 2 | 140 28 | (+) 9758 | 0.003492 |
|
|||
|
| 5 1 5 1 | 1 1 2 2 | 140 28 | (-) 9758 | 0.003425 |
|
|||
|
| 5 1 5 1 | 3 1 2 2 | 142 28 | (+) 10039 | 0.003767 |
|
|||
|
| 5 1 5 1 | 6 1 2 2 | 145 28 | (+) 10468 | 0.003478 |
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.013611 |
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.006150 |
|
|||
|
| 5 1 5 1 | 2 1 2 3 | 141 55 | (+) 9925 | -0.003419 |
|
|||
|
| 5 1 5 1 | 2 1 2 3 | 141 55 | (-) 9925 | -0.007121 |
|
|||
|
| 5 1 5 1 | 3 1 2 3 | 142 55 | (+) 10066 | -0.004480 |
|
|||
|
| 5 1 5 1 | 3 1 2 3 | 142 55 | (-) 10066 | -0.008869 |
|
|||
|
| 5 1 5 1 | 5 1 2 3 | 144 55 | (-) 10351 | -0.007450 |
|
|||
|
| 5 1 5 1 | 7 1 2 3 | 146 55 | (-) 10640 | -0.005159 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 140 56 | (+) 9786 | -0.006590 |
|
|||
|
| 5 1 5 1 | 1 4 2 3 | 140 58 | (+) 9788 | 0.005640 |
|
|||
|
| 5 1 5 1 | 1 5 2 3 | 140 59 | (-) 9789 | -0.011542 |
|
|||
|
| 5 2 5 2 | 1 1 2 1 | 140 82 | (+) 9812 | -0.010537 |
|
|||
|
| 5 2 5 2 | 1 1 2 1 | 140 82 | (-) 9812 | 0.009081 |
|
|||
|
| 5 2 5 2 | 1 2 2 1 | 140 83 | (+) 9813 | 0.004786 |
|
|||
|
| 5 2 5 2 | 1 3 2 1 | 140 84 | (+) 9814 | 0.004907 |
|
|||
|
| 5 2 5 2 | 1 3 2 1 | 140 84 | (-) 9814 | -0.005866 |
|
|||
|
| 5 3 5 3 | 1 1 2 1 | 140 97 | (+) 9827 | -0.010537 |
|
|||
|
| 5 3 5 3 | 1 1 2 1 | 140 97 | (-) 9827 | 0.009081 |
|
|||
|
| 5 3 5 3 | 1 2 2 1 | 140 98 | (+) 9828 | 0.004786 |
|
|||
|
| 5 3 5 3 | 1 3 2 1 | 140 99 | (+) 9829 | 0.004907 |
|
|||
|
| 5 3 5 3 | 1 3 2 1 | 140 99 | (-) 9829 | -0.005866 |
|
|||
|
| 5 5 5 5 | 2 1 2 2 | 141 140 | (-) 10010 | 0.007902 |
|
|||
|
| 5 5 5 5 | 3 1 2 2 | 142 140 | (-) 10151 | 0.009910 |
|
|||
|
| 5 5 5 5 | 5 1 2 2 | 144 140 | (-) 10436 | 0.006874 |
|
|||
|
| 5 5 5 5 | 7 1 2 2 | 146 140 | (-) 10725 | 0.004754 |
|
|||
|
| 1 2 2 1 | 3 1 1 3 | 48 31 | (-) 15187 | -0.003367 |
|
|||
|
| 4 2 3 1 | 1 1 1 3 | 73 31 | (-) 16687 | 0.003367 |
|
|||
|
| 6 2 5 1 | 1 1 2 3 | 97 31 | (+) 18715 | 0.004848 |
|
|||
|
| 6 2 5 1 | 1 1 2 3 | 97 31 | (-) 18715 | 0.003732 |
|
|||
|
| 6 2 5 1 | 2 1 2 3 | 98 31 | (-) 18812 | -0.004679 |
|
|||
|
| 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | 0.004833 |
|
|||
|
| 6 1 5 2 | 1 1 2 1 | 97 46 | (-) 18730 | -0.005808 |
|
|||
|
| 6 1 5 2 | 2 1 2 1 | 98 46 | (+) 18827 | -0.007278 |
|
|||
|
| 6 1 5 2 | 2 1 2 1 | 98 46 | (-) 18827 | 0.005560 |
|
|||
|
| 6 1 5 2 | 3 1 2 1 | 99 46 | (+) 18925 | 0.004348 |
|
|||
|
| 6 6 5 5 | 2 1 2 2 | 98 97 | (-) 18878 | -0.003880 |
|
|||
|
| 4 3 2 1 | 1 1 1 3 | 46 31 | (-) 21422 | 0.003367 |
|
|||
|
| 1 3 3 1 | 3 1 1 3 | 56 31 | (-) 21927 | 0.003367 |
|
|||
|
| 7 3 5 1 | 1 1 2 3 | 97 31 | (+) 25043 | 0.004848 |
|
|||
|
| 7 3 5 1 | 1 1 2 3 | 97 31 | (-) 25043 | 0.003732 |
|
|||
|
| 7 3 5 1 | 2 1 2 3 | 98 31 | (-) 25140 | -0.004679 |
|
|||
|
| 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | 0.004833 |
|
|||
|
| 7 1 5 3 | 1 1 2 1 | 97 54 | (-) 25066 | -0.005808 |
|
|||
|
| 7 1 5 3 | 2 1 2 1 | 98 54 | (+) 25163 | -0.007278 |
|
|||
|
| 7 1 5 3 | 2 1 2 1 | 98 54 | (-) 25163 | 0.005560 |
|
|||
|
| 7 1 5 3 | 3 1 2 1 | 99 54 | (+) 25261 | 0.004348 |
|
|||
|
| 7 7 5 5 | 2 1 2 2 | 98 97 | (-) 25206 | -0.003880 |
|
|||
|
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 30879 | 0.004939 |
|
|||
|
| 5 5 1 1 | 3 1 3 3 | 59 57 | (-) 30937 | 0.003463 |
|
|||
|
| 5 5 1 1 | 5 1 3 3 | 61 57 | (-) 31056 | 0.006465 |
|
|||
|
| 5 5 1 1 | 7 1 3 3 | 63 57 | (-) 31179 | 0.005588 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 85 29 | (-) 32768 | 0.003290 |
|
|||
|
| 6 5 2 1 | 2 1 1 2 | 86 29 | (-) 32853 | -0.004831 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.005001 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.008945 |
|
|||
|
| 6 5 2 1 | 2 1 1 3 | 86 57 | (+) 32881 | -0.008274 |
|
|||
|
| 6 5 2 1 | 2 1 1 3 | 86 57 | (-) 32881 | -0.012801 |
|
|||
|
| 6 5 2 1 | 3 1 1 3 | 87 57 | (+) 32967 | 0.004715 |
|
|||
|
| 6 5 2 1 | 3 1 1 3 | 87 57 | (-) 32967 | 0.005616 |
|
|||
|
| 6 5 2 1 | 4 1 1 3 | 88 57 | (-) 33054 | -0.003453 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 101 29 | (-) 34248 | 0.003290 |
|
|||
|
| 7 5 3 1 | 2 1 1 2 | 102 29 | (-) 34349 | -0.004831 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.005001 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.008945 |
|
|||
|
| 7 5 3 1 | 2 1 1 3 | 102 57 | (+) 34377 | -0.008274 |
|
|||
|
| 7 5 3 1 | 2 1 1 3 | 102 57 | (-) 34377 | -0.012801 |
|
|||
|
| 7 5 3 1 | 3 1 1 3 | 103 57 | (+) 34479 | 0.004715 |
|
|||
|
| 7 5 3 1 | 3 1 1 3 | 103 57 | (-) 34479 | 0.005616 |
|
|||
|
| 7 5 3 1 | 4 1 1 3 | 104 57 | (-) 34582 | -0.003453 |
|
|||
|
| 1 5 5 1 | 1 1 2 3 | 144 57 | (-) 39522 | -0.005137 |
|
|||
|
| 1 5 5 1 | 2 1 2 3 | 145 57 | (-) 39666 | 0.004012 |
|
|||
|
| 1 5 5 1 | 4 1 2 3 | 147 57 | (-) 39957 | -0.005164 |
|
|||
|
| 1 5 5 1 | 5 1 2 3 | 148 57 | (-) 40104 | 0.006871 |
|
|||
|
| 1 5 5 1 | 8 1 2 3 | 151 57 | (-) 40551 | -0.003960 |
|
|||
|
| 1 5 5 1 | 1 2 2 3 | 144 58 | (-) 39523 | 0.004600 |
|
|||
|
| 1 5 5 1 | 1 3 2 3 | 144 59 | (-) 39524 | 0.003642 |
|
|||
|
| 1 5 5 1 | 1 5 2 3 | 144 61 | (-) 39526 | 0.006830 |
|
|||
|
| 1 5 5 1 | 1 7 2 3 | 144 63 | (-) 39528 | 0.005899 |
|
|||
|
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | 0.008565 |
|
|||
|
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.012368 |
|
|||
|
| 1 6 5 2 | 1 3 2 1 | 144 87 | (-) 39552 | 0.005420 |
|
|||
|
| 1 6 5 2 | 1 4 2 1 | 144 88 | (-) 39553 | -0.003370 |
|
|||
|
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | 0.008565 |
|
|||
|
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.012368 |
|
|||
|
| 1 7 5 3 | 1 3 2 1 | 144 103 | (-) 39568 | 0.005420 |
|
|||
|
| 1 7 5 3 | 1 4 2 1 | 144 104 | (-) 39569 | -0.003370 |
|
|||
|
| 1 1 5 5 | 2 1 2 2 | 145 144 | (-) 39753 | -0.003316 |
|
|||
|
| 1 1 5 5 | 4 1 2 2 | 147 144 | (-) 40044 | 0.005158 |
|
|||
|
| 1 1 5 5 | 5 1 2 2 | 148 144 | (-) 40191 | -0.007081 |
|
|||
|
| 1 1 5 5 | 8 1 2 2 | 151 144 | (-) 40638 | 0.004112 |
|
|||
|
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | -0.004695 |
|
|||
|
| 5 6 2 1 | 1 2 1 3 | 49 34 | (-) 44914 | 0.005458 |
|
|||
|
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | -0.004695 |
|
|||
|
| 5 7 3 1 | 1 2 1 3 | 57 34 | (-) 51889 | 0.005458 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199337
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003254
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.0504 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5467 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4232 % / 1.0301 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2346
|
|||
|
|
|||
|
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 | | 0.686578 |
|
|||
|
| 1 1 | 2 3 | 56 | | -0.291930 |
|
|||
|
| 5 5 | 1 2 | 140 | | 0.645086 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.036410 |
|
|||
|
| 1 5 5 1 | 1 1 2 3 | 144 57 | (-) 39522 | -0.024673 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9873
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198541
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024110
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.5396 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5837 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4019 % / 1.0144 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3430
|
|||
|
|
|||
|
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 | | 0.933614 |
|
|||
|
| 5 5 | 1 2 | 140 | | 0.256083 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.027931 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.028069 |
|
|||
|
| 1 6 5 2 | 2 2 2 1 | 145 86 | (-) 39695 | 0.025714 |
|
|||
|
| 1 7 5 3 | 2 2 2 1 | 145 102 | (-) 39711 | 0.025714 |
|
|||
|
| 1 1 5 5 | 2 1 2 2 | 145 144 | (-) 39753 | 0.024458 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9699
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198579
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023802
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.6140931294 16.7103240853
|
|||
|
2 0.6314381541 17.1823062150
|
|||
|
3 0.8601691305 23.4063926949
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -107.470801563959412
|
|||
|
@@ 2 2 -107.453456539318850
|
|||
|
@@ 2 3 -107.224725562903600
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.7103 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5432 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4568 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2848
|
|||
|
|
|||
|
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 | | 0.210891 |
|
|||
|
| 6 5 | 1 2 | 97 | | 0.939603 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.040442 |
|
|||
|
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.050744 |
|
|||
|
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.047333 |
|
|||
|
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.049473 |
|
|||
|
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.047611 |
|
|||
|
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.046327 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9699
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196513
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037185
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1823 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1015 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8985 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9650
|
|||
|
|
|||
|
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 | | 0.945312 |
|
|||
|
| 6 5 | 1 2 | 97 | | -0.212930 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.077050 |
|
|||
|
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.044419 |
|
|||
|
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.039960 |
|
|||
|
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.050100 |
|
|||
|
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.039738 |
|
|||
|
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.050219 |
|
|||
|
| 2 1 5 5 | 3 6 2 2 | 102 149 | 43518 | -0.041804 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9782
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196063
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039489
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4064 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6426 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3574 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3652
|
|||
|
|
|||
|
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 | | 0.964011 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.045888 |
|
|||
|
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.057088 |
|
|||
|
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.058420 |
|
|||
|
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.047398 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9697
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196614
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036646
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.5372308313 14.6187945598
|
|||
|
2 0.6222267523 16.9316512236
|
|||
|
3 0.8486549994 23.0930772501
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -107.547663862083098
|
|||
|
@@ 2 2 -107.462667941041602
|
|||
|
@@ 2 3 -107.236239693989177
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6188 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2466 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1869 % / 0.5665 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4777
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 97 | | 0.914360 |
|
|||
|
| 6 5 | 2 2 | 98 | | -0.350915 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.017827 |
|
|||
|
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.020051 |
|
|||
|
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.021856 |
|
|||
|
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.017795 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9802
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199245
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017359
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9317 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7729 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3380 % / 0.8891 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9718
|
|||
|
|
|||
|
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 | | 0.970545 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.026407 |
|
|||
|
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.023024 |
|
|||
|
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.025159 |
|
|||
|
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.025329 |
|
|||
|
| 2 1 5 5 | 3 6 2 2 | 102 149 | (-) 43518 | 0.022188 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9721
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198769
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022155
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0931 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8572 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3573 % / 0.7855 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3007
|
|||
|
|
|||
|
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 | | 0.924296 |
|
|||
|
| 6 5 | 2 2 | 98 | | 0.271666 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 9 15 3 3 | 39 69 | (-) 7655 | -0.021642 |
|
|||
|
| 1 1 2 1 | 21 14 1 3 | 66 68 | (-) 7570 | 0.023759 |
|
|||
|
| 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.024074 |
|
|||
|
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.022467 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9645
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198854
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021381
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.6140931294 16.7103240853
|
|||
|
2 0.6314381541 17.1823062150
|
|||
|
3 0.8601691305 23.4063926949
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -107.470801563959370
|
|||
|
@@ 3 2 -107.453456539318566
|
|||
|
@@ 3 3 -107.224725562903558
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.7103 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5432 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4568 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2848
|
|||
|
|
|||
|
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 | | 0.210891 |
|
|||
|
| 7 5 | 1 2 | 97 | | 0.939603 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.040442 |
|
|||
|
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.050744 |
|
|||
|
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.047611 |
|
|||
|
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.047333 |
|
|||
|
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.049473 |
|
|||
|
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.046327 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9699
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196513
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037185
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1823 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1015 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8985 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9650
|
|||
|
|
|||
|
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 | | 0.945312 |
|
|||
|
| 7 5 | 1 2 | 97 | | -0.212930 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.077050 |
|
|||
|
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.044419 |
|
|||
|
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.039738 |
|
|||
|
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.050219 |
|
|||
|
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.039960 |
|
|||
|
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.050100 |
|
|||
|
| 3 1 5 5 | 3 6 2 2 | 102 149 | 43518 | -0.041804 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9782
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196063
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039489
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4064 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6426 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3574 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3652
|
|||
|
|
|||
|
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 | | 0.964011 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.045888 |
|
|||
|
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.057088 |
|
|||
|
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.047398 |
|
|||
|
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.058420 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9697
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196614
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036646
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.5372308313 14.6187945598
|
|||
|
2 0.6222267523 16.9316512236
|
|||
|
3 0.8486549994 23.0930772501
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -107.547663862083070
|
|||
|
@@ 3 2 -107.462667941041332
|
|||
|
@@ 3 3 -107.236239693989134
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6188 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2466 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1869 % / 0.5665 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4777
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 97 | | 0.914360 |
|
|||
|
| 7 5 | 2 2 | 98 | | -0.350915 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.017827 |
|
|||
|
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.021856 |
|
|||
|
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.020051 |
|
|||
|
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.017795 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9802
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199245
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017359
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9317 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7729 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3380 % / 0.8891 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9718
|
|||
|
|
|||
|
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 | | 0.970545 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.026407 |
|
|||
|
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.023024 |
|
|||
|
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.025329 |
|
|||
|
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.025159 |
|
|||
|
| 3 1 5 5 | 3 6 2 2 | 102 149 | (-) 43518 | 0.022188 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9721
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198769
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022155
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0931 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8572 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3573 % / 0.7855 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3007
|
|||
|
|
|||
|
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 | | 0.924296 |
|
|||
|
| 7 5 | 2 2 | 98 | | 0.271666 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 27 3 3 | 31 81 | (-) 8991 | -0.021642 |
|
|||
|
| 1 1 3 1 | 5 26 1 3 | 58 80 | (-) 8906 | 0.023759 |
|
|||
|
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.022467 |
|
|||
|
| 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.024074 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9645
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198854
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021381
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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. 25
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 40
|
|||
|
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 0.8700371256 23.6749145011
|
|||
|
2 0.8745373699 23.7973723771
|
|||
|
3 1.0125805228 27.5537176487
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -107.214857567798660
|
|||
|
@@ 4 2 -107.210357323523112
|
|||
|
@@ 4 3 -107.072314170605907
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.6749 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7213 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2787 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4314
|
|||
|
|
|||
|
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 | | 0.690824 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.690824 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.042303 |
|
|||
|
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.042046 |
|
|||
|
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.039112 |
|
|||
|
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.039112 |
|
|||
|
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.042046 |
|
|||
|
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.042303 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9822
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196694
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036214
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.7974 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7736 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2264 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4767
|
|||
|
|
|||
|
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 | | -0.691885 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.691885 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.042374 |
|
|||
|
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.037063 |
|
|||
|
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.037063 |
|
|||
|
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | 0.037063 |
|
|||
|
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | 0.037063 |
|
|||
|
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.042374 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196747
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035924
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.5537 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4351 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5649 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2011
|
|||
|
|
|||
|
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 | | 0.977454 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.053502 |
|
|||
|
| 8 1 1 5 | 6 10 3 2 | 22 153 | 48196 | -0.047979 |
|
|||
|
| 8 1 1 5 | 8 11 1 2 | 8 154 | 48254 | -0.041888 |
|
|||
|
| 7 1 2 5 | 14 10 1 2 | 38 153 | 48212 | -0.047979 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9822
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196403
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037762
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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. 25
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 40
|
|||
|
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 0.8617149831 23.4484574849
|
|||
|
2 0.8755882592 23.8259685306
|
|||
|
3 0.9975765436 27.1454386055
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -107.223179710267502
|
|||
|
@@ 4 2 -107.209306434186232
|
|||
|
@@ 4 3 -107.087318149823801
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4485 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9407 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3198 % / 0.7395 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6645
|
|||
|
|
|||
|
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 | | 0.695266 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.695266 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.020914 |
|
|||
|
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.020914 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9837
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198938
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020584
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.8260 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8551 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3350 % / 0.8100 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2920
|
|||
|
|
|||
|
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 | | -0.699367 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.699367 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.021439 |
|
|||
|
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.021439 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9895
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198852
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021400
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.1454 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9704 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2586 % / 0.7710 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8042
|
|||
|
|
|||
|
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 | | 0.984654 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | 0.021673 |
|
|||
|
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | 0.023802 |
|
|||
|
| 8 1 1 5 | 8 11 1 2 | 8 154 | (-) 48254 | 0.020644 |
|
|||
|
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | 0.023802 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9857
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198968
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020294
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.6012802700 16.3616684437
|
|||
|
2 0.6341923480 17.2572516455
|
|||
|
3 0.7115689257 19.3627754290
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -107.483614423420732
|
|||
|
@@ 5 2 -107.450702345339010
|
|||
|
@@ 5 3 -107.373325767682033
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.3617 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4657 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5343 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2244
|
|||
|
|
|||
|
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 | | 0.884027 |
|
|||
|
| 5 1 | 1 3 | 57 | | -0.391100 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.049257 |
|
|||
|
| 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | -0.041002 |
|
|||
|
| 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | -0.041002 |
|
|||
|
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.053356 |
|
|||
|
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.088026 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9751
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196434
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037599
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.2573 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6046 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3954 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6638
|
|||
|
|
|||
|
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 | | 0.372197 |
|
|||
|
| 1 5 | 2 2 | 145 | | -0.328589 |
|
|||
|
| 5 1 | 1 3 | 57 | | 0.836794 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.051947 |
|
|||
|
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.073759 |
|
|||
|
| 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.047820 |
|
|||
|
| 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.047820 |
|
|||
|
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.042005 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9804
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195555
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041930
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.3628 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0599 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9401 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9376
|
|||
|
|
|||
|
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 | | 0.919035 |
|
|||
|
| 5 1 | 1 3 | 57 | | 0.285118 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 1 2 2 1 | 144 83 | 14084 | 0.040728 |
|
|||
|
| 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | -0.050349 |
|
|||
|
| 6 3 2 3 | 12 3 1 1 | 96 99 | 16756 | 0.040728 |
|
|||
|
| 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | -0.050349 |
|
|||
|
| 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.069276 |
|
|||
|
| 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | -0.049070 |
|
|||
|
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | -0.053872 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9718
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196020
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039699
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.5579613405 15.1829004104
|
|||
|
2 0.6297662017 17.1368100762
|
|||
|
3 0.7033405901 19.1388710267
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -107.526933352886772
|
|||
|
@@ 5 2 -107.455128491705381
|
|||
|
@@ 5 3 -107.381554103315239
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1829 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3419 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1798 % / 0.4783 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.2864
|
|||
|
|
|||
|
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 | | 0.844127 |
|
|||
|
| 5 1 | 1 3 | 57 | | -0.495057 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.017296 |
|
|||
|
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.017296 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9789
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199341
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016224
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1368 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6135 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3827 % / 1.0039 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4335
|
|||
|
|
|||
|
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 | | 0.481246 |
|
|||
|
| 1 5 | 2 2 | 145 | | -0.398781 |
|
|||
|
| 5 1 | 1 3 | 57 | | 0.763380 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.032323 |
|
|||
|
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.029247 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9876
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198609
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023550
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.1389 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6904 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3584 % / 0.9512 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6809
|
|||
|
|
|||
|
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 | | 0.901470 |
|
|||
|
| 5 1 | 1 3 | 57 | | 0.359690 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | -0.024753 |
|
|||
|
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | -0.024753 |
|
|||
|
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.032079 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9717
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198686
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022888
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.5923489037 16.1186336060
|
|||
|
2 0.6217743873 16.9193417448
|
|||
|
3 0.8893831185 24.2013457462
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -107.492545789640459
|
|||
|
@@ 6 2 -107.463120306078110
|
|||
|
@@ 6 3 -107.195511574922932
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1186 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3303 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6697 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1235
|
|||
|
|
|||
|
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 | | 0.672860 |
|
|||
|
| 6 1 | 1 3 | 33 | | 0.690562 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.041455 |
|
|||
|
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.047329 |
|
|||
|
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.039607 |
|
|||
|
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.044555 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9681
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196296
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038313
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9193 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5845 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4155 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3178
|
|||
|
|
|||
|
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 | | 0.709836 |
|
|||
|
| 6 1 | 1 3 | 33 | | -0.638068 |
|
|||
|
| 6 1 | 2 3 | 34 | | 0.214855 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.037871 |
|
|||
|
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | 0.037150 |
|
|||
|
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.039775 |
|
|||
|
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.041323 |
|
|||
|
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.038342 |
|
|||
|
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.038574 |
|
|||
|
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.041093 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196555
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036962
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.2013 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1765 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8235 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0154
|
|||
|
|
|||
|
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 | | 0.968236 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.058501 |
|
|||
|
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.051242 |
|
|||
|
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.067946 |
|
|||
|
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.043890 |
|
|||
|
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.062763 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196139
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039108
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.5575321112 15.1712204886
|
|||
|
2 0.6088840378 16.5685774918
|
|||
|
3 0.8793762789 23.9290457897
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -107.527362582131047
|
|||
|
@@ 6 2 -107.476010655582058
|
|||
|
@@ 6 3 -107.205518414498982
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1712 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1267 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2321 % / 0.6413 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6538
|
|||
|
|
|||
|
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 | | 0.274693 |
|
|||
|
| 6 1 | 1 3 | 33 | | 0.890251 |
|
|||
|
| 6 1 | 2 3 | 34 | | -0.336181 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.021475 |
|
|||
|
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.019504 |
|
|||
|
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.020363 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9911
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199125
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018690
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5686 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9586 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2602 % / 0.7811 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7483
|
|||
|
|
|||
|
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 | | 0.948057 |
|
|||
|
| 6 1 | 1 3 | 33 | | -0.234565 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | -0.024262 |
|
|||
|
| 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | -0.024324 |
|
|||
|
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.029799 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198956
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020409
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.9290 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7090 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4052 % / 0.8857 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7442
|
|||
|
|
|||
|
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 | | 0.877330 |
|
|||
|
| 6 1 | 2 3 | 34 | | -0.404924 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.026538 |
|
|||
|
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.022993 |
|
|||
|
| 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.024089 |
|
|||
|
| 2 1 5 1 | 7 17 1 3 | 91 71 | (+) 27111 | -0.025297 |
|
|||
|
| 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | 0.028420 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9680
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198705
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022724
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.5923489037 16.1186336060
|
|||
|
2 0.6217743873 16.9193417448
|
|||
|
3 0.8893831185 24.2013457462
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -107.492545789640317
|
|||
|
@@ 7 2 -107.463120306077940
|
|||
|
@@ 7 3 -107.195511574922961
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1186 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3303 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6697 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1235
|
|||
|
|
|||
|
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 | | 0.672860 |
|
|||
|
| 7 1 | 1 3 | 33 | | 0.690562 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.041455 |
|
|||
|
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.047329 |
|
|||
|
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | -0.039607 |
|
|||
|
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.044555 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9681
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196296
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038313
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9193 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5845 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4155 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3178
|
|||
|
|
|||
|
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 | | 0.709836 |
|
|||
|
| 7 1 | 1 3 | 33 | | -0.638068 |
|
|||
|
| 7 1 | 2 3 | 34 | | 0.214855 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.038342 |
|
|||
|
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.041323 |
|
|||
|
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.039775 |
|
|||
|
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | 0.037150 |
|
|||
|
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.037871 |
|
|||
|
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.038574 |
|
|||
|
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.041093 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196555
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036962
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.2013 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1765 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8235 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0154
|
|||
|
|
|||
|
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 | | 0.968236 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.067946 |
|
|||
|
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.043890 |
|
|||
|
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.062763 |
|
|||
|
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.051242 |
|
|||
|
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.058501 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196139
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039108
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.5575321112 15.1712204886
|
|||
|
2 0.6088840378 16.5685774918
|
|||
|
3 0.8793762789 23.9290457897
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -107.527362582131019
|
|||
|
@@ 7 2 -107.476010655581774
|
|||
|
@@ 7 3 -107.205518414498954
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1712 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1267 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2321 % / 0.6413 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6538
|
|||
|
|
|||
|
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 | | 0.274693 |
|
|||
|
| 7 1 | 1 3 | 33 | | 0.890251 |
|
|||
|
| 7 1 | 2 3 | 34 | | -0.336181 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.019504 |
|
|||
|
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.021475 |
|
|||
|
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.020363 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9911
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199125
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018690
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5686 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9586 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2602 % / 0.7811 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7483
|
|||
|
|
|||
|
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 | | 0.948057 |
|
|||
|
| 7 1 | 1 3 | 33 | | -0.234565 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | -0.024324 |
|
|||
|
| 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | -0.024262 |
|
|||
|
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.029799 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198956
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020409
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.9290 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7090 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4052 % / 0.8857 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7442
|
|||
|
|
|||
|
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 | | 0.877330 |
|
|||
|
| 7 1 | 2 3 | 34 | | -0.404924 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.024089 |
|
|||
|
| 5 2 3 2 | 3 2 1 1 | 59 83 | (+) 36427 | -0.025297 |
|
|||
|
| 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | 0.028420 |
|
|||
|
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.022993 |
|
|||
|
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.026538 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9680
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198705
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022724
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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. 25
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 41
|
|||
|
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 0.8269996422 22.5038050056
|
|||
|
2 0.8311885298 22.6177904341
|
|||
|
3 0.9899736079 26.9385522021
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -107.257895051171275
|
|||
|
@@ 8 2 -107.253706163623590
|
|||
|
@@ 8 3 -107.094921085484003
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.5038 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5078 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4922 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2550
|
|||
|
|
|||
|
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 | | -0.650509 |
|
|||
|
| 6 3 | 2 1 | 42 | | 0.248829 |
|
|||
|
| 7 2 | 1 1 | 25 | | 0.650509 |
|
|||
|
| 7 2 | 2 1 | 26 | | -0.248829 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.008205 |
|
|||
|
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.006369 |
|
|||
|
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | -0.006747 |
|
|||
|
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.007166 |
|
|||
|
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.008333 |
|
|||
|
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.006369 |
|
|||
|
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | 0.006747 |
|
|||
|
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.007166 |
|
|||
|
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.008333 |
|
|||
|
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.008205 |
|
|||
|
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.013397 |
|
|||
|
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.012491 |
|
|||
|
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.013397 |
|
|||
|
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.012491 |
|
|||
|
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.010395 |
|
|||
|
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.008555 |
|
|||
|
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.008405 |
|
|||
|
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.013635 |
|
|||
|
| 2 3 5 1 | 14 1 1 2 | 98 16 | 13708 | 0.006768 |
|
|||
|
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.006369 |
|
|||
|
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.010761 |
|
|||
|
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.010761 |
|
|||
|
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.011156 |
|
|||
|
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.007847 |
|
|||
|
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.011156 |
|
|||
|
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.007847 |
|
|||
|
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.006518 |
|
|||
|
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.006518 |
|
|||
|
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.013397 |
|
|||
|
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.012491 |
|
|||
|
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.013397 |
|
|||
|
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.012491 |
|
|||
|
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.010761 |
|
|||
|
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.010395 |
|
|||
|
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.008555 |
|
|||
|
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.008405 |
|
|||
|
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.013635 |
|
|||
|
| 3 2 5 1 | 14 1 1 2 | 98 16 | 26476 | -0.006768 |
|
|||
|
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.006369 |
|
|||
|
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.010761 |
|
|||
|
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.011156 |
|
|||
|
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.007847 |
|
|||
|
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.006518 |
|
|||
|
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.011156 |
|
|||
|
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.007847 |
|
|||
|
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.006518 |
|
|||
|
| 8 1 1 1 | 5 3 1 3 | 5 57 | 41473 | 0.007392 |
|
|||
|
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.006369 |
|
|||
|
| 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | -0.009785 |
|
|||
|
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.006747 |
|
|||
|
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.025688 |
|
|||
|
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.014443 |
|
|||
|
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.015554 |
|
|||
|
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.006665 |
|
|||
|
| 8 1 1 1 | 6 4 1 3 | 6 58 | 41546 | -0.007287 |
|
|||
|
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.027635 |
|
|||
|
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.015580 |
|
|||
|
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.007166 |
|
|||
|
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.014218 |
|
|||
|
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.016648 |
|
|||
|
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.010879 |
|
|||
|
| 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.007038 |
|
|||
|
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.024223 |
|
|||
|
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.010124 |
|
|||
|
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.019465 |
|
|||
|
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.011502 |
|
|||
|
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.007571 |
|
|||
|
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.030399 |
|
|||
|
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.018041 |
|
|||
|
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.015842 |
|
|||
|
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.008879 |
|
|||
|
| 8 2 1 2 | 5 13 2 1 | 13 94 | 44145 | -0.007392 |
|
|||
|
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.006369 |
|
|||
|
| 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | 0.009785 |
|
|||
|
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.006747 |
|
|||
|
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.030399 |
|
|||
|
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.018041 |
|
|||
|
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.015842 |
|
|||
|
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.008879 |
|
|||
|
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.027635 |
|
|||
|
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.015580 |
|
|||
|
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.007166 |
|
|||
|
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.014218 |
|
|||
|
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.016648 |
|
|||
|
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | 0.010879 |
|
|||
|
| 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | -0.007038 |
|
|||
|
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.024223 |
|
|||
|
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.010124 |
|
|||
|
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.019465 |
|
|||
|
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.025688 |
|
|||
|
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.014443 |
|
|||
|
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.015554 |
|
|||
|
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.006665 |
|
|||
|
| 4 2 5 2 | 7 13 2 1 | 71 94 | 44203 | 0.007287 |
|
|||
|
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.011502 |
|
|||
|
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.007571 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9932
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197492
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006315
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.6178 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2362 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7638 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9314
|
|||
|
|
|||
|
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 | | 0.656520 |
|
|||
|
| 6 3 | 2 1 | 42 | | -0.230896 |
|
|||
|
| 7 2 | 1 1 | 25 | | 0.656520 |
|
|||
|
| 7 2 | 2 1 | 26 | | -0.230896 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 26 12 1 1 | 26 36 | 5976 | -0.007128 |
|
|||
|
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.008382 |
|
|||
|
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.007763 |
|
|||
|
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.009195 |
|
|||
|
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.009195 |
|
|||
|
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.007763 |
|
|||
|
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.008382 |
|
|||
|
| 1 2 5 3 | 25 3 1 1 | 141 42 | 7111 | -0.007128 |
|
|||
|
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.010189 |
|
|||
|
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.011337 |
|
|||
|
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.013417 |
|
|||
|
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.012529 |
|
|||
|
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.025951 |
|
|||
|
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | -0.017092 |
|
|||
|
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.016441 |
|
|||
|
| 6 3 1 1 | 16 4 2 3 | 32 34 | 15694 | 0.007570 |
|
|||
|
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.015981 |
|
|||
|
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.016034 |
|
|||
|
| 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | -0.009170 |
|
|||
|
| 2 3 5 1 | 14 1 1 2 | 98 16 | 13708 | -0.006837 |
|
|||
|
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.010776 |
|
|||
|
| 5 4 2 2 | 20 6 1 1 | 68 51 | 17668 | 0.008712 |
|
|||
|
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.011254 |
|
|||
|
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.007792 |
|
|||
|
| 6 1 1 3 | 8 23 1 1 | 8 76 | 20458 | -0.008448 |
|
|||
|
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.013417 |
|
|||
|
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.012529 |
|
|||
|
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.010189 |
|
|||
|
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.011337 |
|
|||
|
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.025951 |
|
|||
|
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.017092 |
|
|||
|
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | -0.016441 |
|
|||
|
| 7 2 1 1 | 16 4 2 3 | 32 34 | 28462 | 0.007570 |
|
|||
|
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.015981 |
|
|||
|
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.016034 |
|
|||
|
| 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | -0.009170 |
|
|||
|
| 3 2 5 1 | 14 1 1 2 | 98 16 | 26476 | -0.006837 |
|
|||
|
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.010776 |
|
|||
|
| 7 1 1 2 | 12 14 3 1 | 44 59 | 31324 | 0.008712 |
|
|||
|
| 3 1 5 2 | 7 3 1 1 | 91 48 | 30117 | -0.008448 |
|
|||
|
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.011254 |
|
|||
|
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.007792 |
|
|||
|
| 8 1 1 1 | 5 3 1 3 | 5 57 | 41473 | 0.007562 |
|
|||
|
| 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | -0.010007 |
|
|||
|
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.006777 |
|
|||
|
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.027237 |
|
|||
|
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.016183 |
|
|||
|
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.015667 |
|
|||
|
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007268 |
|
|||
|
| 8 1 1 1 | 6 4 1 3 | 6 58 | 41546 | -0.007529 |
|
|||
|
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.028565 |
|
|||
|
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.015939 |
|
|||
|
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.007224 |
|
|||
|
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.014467 |
|
|||
|
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.017131 |
|
|||
|
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.011112 |
|
|||
|
| 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.007142 |
|
|||
|
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.025026 |
|
|||
|
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.010462 |
|
|||
|
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.020010 |
|
|||
|
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.011762 |
|
|||
|
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.007866 |
|
|||
|
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.031139 |
|
|||
|
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.018371 |
|
|||
|
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.016234 |
|
|||
|
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.008977 |
|
|||
|
| 8 2 1 2 | 5 13 2 1 | 13 94 | 44145 | 0.007562 |
|
|||
|
| 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | -0.010007 |
|
|||
|
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.006777 |
|
|||
|
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.031139 |
|
|||
|
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.018371 |
|
|||
|
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | 0.016234 |
|
|||
|
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.008977 |
|
|||
|
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.028565 |
|
|||
|
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.015939 |
|
|||
|
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.007224 |
|
|||
|
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.014467 |
|
|||
|
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.017131 |
|
|||
|
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | -0.011112 |
|
|||
|
| 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | 0.007142 |
|
|||
|
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.025026 |
|
|||
|
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.010462 |
|
|||
|
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.020010 |
|
|||
|
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.027237 |
|
|||
|
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.016183 |
|
|||
|
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | 0.015667 |
|
|||
|
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.007268 |
|
|||
|
| 4 2 5 2 | 7 13 2 1 | 71 94 | 44203 | -0.007529 |
|
|||
|
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | 0.011762 |
|
|||
|
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.007866 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197217
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006650
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.9386 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8993 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1007 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5902
|
|||
|
|
|||
|
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 | | 0.981390 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.047196 |
|
|||
|
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.035923 |
|
|||
|
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.035923 |
|
|||
|
| 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.047196 |
|
|||
|
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | -0.045229 |
|
|||
|
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | -0.042784 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9869
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196875
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035218
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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. 25
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 41
|
|||
|
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 0.7999371988 21.7673984597
|
|||
|
2 0.8274778095 22.5168166000
|
|||
|
3 0.9794006180 26.6508465115
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -107.284957494602693
|
|||
|
@@ 8 2 -107.257416883861751
|
|||
|
@@ 8 3 -107.105494075392869
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7674 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2722 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2105 % / 0.5172 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.6794
|
|||
|
|
|||
|
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 | | 0.635372 |
|
|||
|
| 6 3 | 2 1 | 42 | | -0.283599 |
|
|||
|
| 7 2 | 1 1 | 25 | | 0.635372 |
|
|||
|
| 7 2 | 2 1 | 26 | | -0.283599 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003502 |
|
|||
|
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003436 |
|
|||
|
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003436 |
|
|||
|
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.009565 |
|
|||
|
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.008356 |
|
|||
|
| 5 2 1 3 | 4 3 3 1 | 60 42 | (+) 7030 | 0.003926 |
|
|||
|
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003502 |
|
|||
|
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.006159 |
|
|||
|
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006019 |
|
|||
|
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004834 |
|
|||
|
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.005378 |
|
|||
|
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.004747 |
|
|||
|
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.003620 |
|
|||
|
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004043 |
|
|||
|
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.006483 |
|
|||
|
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.004376 |
|
|||
|
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.008722 |
|
|||
|
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.008020 |
|
|||
|
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.004418 |
|
|||
|
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.004844 |
|
|||
|
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004834 |
|
|||
|
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.005378 |
|
|||
|
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.006159 |
|
|||
|
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006019 |
|
|||
|
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.004376 |
|
|||
|
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.004747 |
|
|||
|
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.003620 |
|
|||
|
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004043 |
|
|||
|
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.006483 |
|
|||
|
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.004844 |
|
|||
|
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.008722 |
|
|||
|
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.008020 |
|
|||
|
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.004418 |
|
|||
|
| 8 1 1 1 | 5 3 1 3 | 5 57 | (+) 41473 | 0.004035 |
|
|||
|
| 8 1 1 1 | 5 3 1 3 | 5 57 | (-) 41473 | -0.003492 |
|
|||
|
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.005594 |
|
|||
|
| 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | 0.004633 |
|
|||
|
| 8 1 1 1 | 3 3 2 3 | 11 57 | (+) 41479 | -0.003422 |
|
|||
|
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.011983 |
|
|||
|
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.006832 |
|
|||
|
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.007315 |
|
|||
|
| 8 1 1 1 | 6 4 1 3 | 6 58 | (-) 41546 | 0.003459 |
|
|||
|
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.010955 |
|
|||
|
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.012691 |
|
|||
|
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.005461 |
|
|||
|
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.007313 |
|
|||
|
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.003464 |
|
|||
|
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.005248 |
|
|||
|
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.006783 |
|
|||
|
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.007080 |
|
|||
|
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.007757 |
|
|||
|
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.005144 |
|
|||
|
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.011160 |
|
|||
|
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.004605 |
|
|||
|
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.009131 |
|
|||
|
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.005485 |
|
|||
|
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.013910 |
|
|||
|
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.007892 |
|
|||
|
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.007618 |
|
|||
|
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | -0.004016 |
|
|||
|
| 8 2 1 2 | 5 13 2 1 | 13 94 | (+) 44145 | 0.004035 |
|
|||
|
| 8 2 1 2 | 5 13 2 1 | 13 94 | (-) 44145 | -0.003492 |
|
|||
|
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.005594 |
|
|||
|
| 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | 0.004633 |
|
|||
|
| 8 2 1 2 | 3 13 3 1 | 19 94 | (+) 44151 | -0.003422 |
|
|||
|
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.013910 |
|
|||
|
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.007892 |
|
|||
|
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.007618 |
|
|||
|
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.004016 |
|
|||
|
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.010955 |
|
|||
|
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.012691 |
|
|||
|
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.005461 |
|
|||
|
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.007313 |
|
|||
|
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.003464 |
|
|||
|
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.005248 |
|
|||
|
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.006783 |
|
|||
|
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.007080 |
|
|||
|
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.007757 |
|
|||
|
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.005144 |
|
|||
|
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.011160 |
|
|||
|
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.004605 |
|
|||
|
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.009131 |
|
|||
|
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.009565 |
|
|||
|
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.011983 |
|
|||
|
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.006832 |
|
|||
|
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.008356 |
|
|||
|
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.007315 |
|
|||
|
| 4 2 5 2 | 7 13 2 1 | 71 94 | (+) 44203 | -0.003926 |
|
|||
|
| 4 2 5 2 | 7 13 2 1 | 71 94 | (-) 44203 | 0.003459 |
|
|||
|
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.005485 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9862
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199271
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003412
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.5168 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0818 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2561 % / 0.6621 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3878
|
|||
|
|
|||
|
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 | | 0.655699 |
|
|||
|
| 6 3 | 2 1 | 42 | | -0.250866 |
|
|||
|
| 7 2 | 1 1 | 25 | | -0.655699 |
|
|||
|
| 7 2 | 2 1 | 26 | | 0.250866 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.010166 |
|
|||
|
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.009359 |
|
|||
|
| 5 2 1 3 | 4 3 3 1 | 60 42 | (+) 7030 | -0.004347 |
|
|||
|
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | 0.003870 |
|
|||
|
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.005151 |
|
|||
|
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.005672 |
|
|||
|
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.005151 |
|
|||
|
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.005672 |
|
|||
|
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.012913 |
|
|||
|
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.008628 |
|
|||
|
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.008296 |
|
|||
|
| 6 3 1 1 | 16 4 2 3 | 32 34 | (-) 15694 | -0.004038 |
|
|||
|
| 5 3 2 1 | 17 2 1 2 | 65 17 | (+) 13789 | 0.008473 |
|
|||
|
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.008043 |
|
|||
|
| 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | -0.006080 |
|
|||
|
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.008108 |
|
|||
|
| 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | -0.006080 |
|
|||
|
| 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | 0.004778 |
|
|||
|
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.009296 |
|
|||
|
| 5 4 2 2 | 20 6 1 1 | 68 51 | (-) 17668 | 0.004387 |
|
|||
|
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.008473 |
|
|||
|
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | 0.004555 |
|
|||
|
| 6 1 1 3 | 8 23 1 1 | 8 76 | (-) 20458 | 0.004387 |
|
|||
|
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.005151 |
|
|||
|
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | -0.005672 |
|
|||
|
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.005151 |
|
|||
|
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.005672 |
|
|||
|
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.012913 |
|
|||
|
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.008628 |
|
|||
|
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.008296 |
|
|||
|
| 7 2 1 1 | 16 4 2 3 | 32 34 | (-) 28462 | 0.004038 |
|
|||
|
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.008043 |
|
|||
|
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.008108 |
|
|||
|
| 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | -0.004778 |
|
|||
|
| 7 1 1 2 | 12 14 3 1 | 44 59 | (-) 31324 | -0.004387 |
|
|||
|
| 3 1 5 2 | 7 3 1 1 | 91 48 | (-) 30117 | -0.004387 |
|
|||
|
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.009296 |
|
|||
|
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.008473 |
|
|||
|
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.004555 |
|
|||
|
| 8 1 1 1 | 5 3 1 3 | 5 57 | (+) 41473 | -0.004324 |
|
|||
|
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.005963 |
|
|||
|
| 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | -0.004931 |
|
|||
|
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.013352 |
|
|||
|
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.007997 |
|
|||
|
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.007690 |
|
|||
|
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.011885 |
|
|||
|
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.013931 |
|
|||
|
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.005789 |
|
|||
|
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.007854 |
|
|||
|
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | -0.005488 |
|
|||
|
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.007167 |
|
|||
|
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | -0.007621 |
|
|||
|
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | 0.008390 |
|
|||
|
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | -0.005483 |
|
|||
|
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.012212 |
|
|||
|
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.005103 |
|
|||
|
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.009811 |
|
|||
|
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.005797 |
|
|||
|
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.014920 |
|
|||
|
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.008376 |
|
|||
|
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.008133 |
|
|||
|
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004208 |
|
|||
|
| 8 2 1 2 | 5 13 2 1 | 13 94 | (+) 44145 | 0.004324 |
|
|||
|
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.005963 |
|
|||
|
| 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | 0.004931 |
|
|||
|
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.014920 |
|
|||
|
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.008376 |
|
|||
|
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.008133 |
|
|||
|
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.004208 |
|
|||
|
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.011885 |
|
|||
|
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.013931 |
|
|||
|
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.005789 |
|
|||
|
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.007854 |
|
|||
|
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.005488 |
|
|||
|
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.007167 |
|
|||
|
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.007621 |
|
|||
|
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.008390 |
|
|||
|
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.005483 |
|
|||
|
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.012212 |
|
|||
|
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.005103 |
|
|||
|
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.009811 |
|
|||
|
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.010166 |
|
|||
|
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.013352 |
|
|||
|
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.007997 |
|
|||
|
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.009359 |
|
|||
|
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.007690 |
|
|||
|
| 4 2 5 2 | 7 13 2 1 | 71 94 | (+) 44203 | -0.004347 |
|
|||
|
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.005797 |
|
|||
|
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003870 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9957
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199080
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003833
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.6508 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1232 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2021 % / 0.6747 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6327
|
|||
|
|
|||
|
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 | | 0.982509 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.023202 |
|
|||
|
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.023202 |
|
|||
|
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.021005 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199121
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018727
|
|||
|
|
|||
|
|
|||
|
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 : -108.0848946933788568
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -108.0910185823716887
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -108.0952895317785760
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -108.0952314305274626
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -108.0952193143297535
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -108.0952296808966935
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -108.0952305038688763
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -108.0952304847774741
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -108.0952304754242022
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -108.095230475424
|
|||
|
Final 2-norm of the CC vector function: 1.91308572D-06
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -107.6623185511
|
|||
|
|
|||
|
Total RSTAR energy: -108.0848946934
|
|||
|
|
|||
|
Total CCSD energy: -108.0952304754
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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 0.6277826992 17.0828362290
|
|||
|
2 0.6450392122 17.5524098345
|
|||
|
3 0.7334801274 19.9590095568
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -107.467447776200132
|
|||
|
@@ 1 2 -107.450191263193602
|
|||
|
@@ 1 3 -107.361750348032430
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.0828 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9152 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0848 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8457
|
|||
|
|
|||
|
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 | | -0.213116 |
|
|||
|
| 5 5 | 1 2 | 140 | | 0.943304 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.065934 |
|
|||
|
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.057534 |
|
|||
|
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.051343 |
|
|||
|
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.051343 |
|
|||
|
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.043723 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9747
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195873
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040422
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.5524 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6100 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3900 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6668
|
|||
|
|
|||
|
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 | | 0.955192 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.063639 |
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.058091 |
|
|||
|
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.053858 |
|
|||
|
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.053858 |
|
|||
|
| 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | -0.044700 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9631
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195561
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041905
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.9590 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2743 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7257 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4901
|
|||
|
|
|||
|
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 | | 0.928609 |
|
|||
|
| 5 5 | 1 2 | 140 | | 0.201470 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.079183 |
|
|||
|
| 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | 0.045559 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.050383 |
|
|||
|
| 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | -0.054709 |
|
|||
|
| 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | -0.054709 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9590
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195217
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043477
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.5610181477 15.2660803656
|
|||
|
2 0.6296707931 17.1342138763
|
|||
|
3 0.7209586045 19.6182815853
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -107.534212327731666
|
|||
|
@@ 1 2 -107.465559682345628
|
|||
|
@@ 1 3 -107.374271870969253
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2661 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2171 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2205 % / 0.5624 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.2578
|
|||
|
|
|||
|
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 | | -0.686869 |
|
|||
|
| 5 5 | 1 2 | 140 | | 0.689573 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.020059 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9735
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199216
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017696
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1342 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5128 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3417 % / 1.1455 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1389
|
|||
|
|
|||
|
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 | | 0.679890 |
|
|||
|
| 1 1 | 2 3 | 56 | | -0.323211 |
|
|||
|
| 5 5 | 1 2 | 140 | | 0.636369 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.038511 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9865
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198507
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024390
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.6183 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5450 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3226 % / 1.1324 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2298
|
|||
|
|
|||
|
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 | | 0.920671 |
|
|||
|
| 5 5 | 1 2 | 140 | | 0.283197 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.027764 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.031682 |
|
|||
|
| 1 6 5 2 | 2 2 2 1 | 145 86 | (-) 39695 | 0.027274 |
|
|||
|
| 1 7 5 3 | 2 2 2 1 | 145 102 | (-) 39711 | 0.027274 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9649
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198540
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024125
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.6119426569 16.6518067509
|
|||
|
2 0.6323425505 17.2069160948
|
|||
|
3 0.8588422909 23.3702875526
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -107.483287818540546
|
|||
|
@@ 2 2 -107.462887924892243
|
|||
|
@@ 2 3 -107.236388184554272
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6518 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5356 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4644 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6259
|
|||
|
|
|||
|
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 | | 0.243549 |
|
|||
|
| 6 5 | 1 2 | 97 | | 0.925526 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.043361 |
|
|||
|
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.058129 |
|
|||
|
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.056281 |
|
|||
|
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.055937 |
|
|||
|
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.050598 |
|
|||
|
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.046454 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9655
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195485
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042258
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.2069 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6024 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3976 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6626
|
|||
|
|
|||
|
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 | | 0.934703 |
|
|||
|
| 6 5 | 1 2 | 97 | | -0.240718 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.080629 |
|
|||
|
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.047925 |
|
|||
|
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.054003 |
|
|||
|
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.053974 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9727
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195553
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041941
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3703 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0118 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9882 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9065
|
|||
|
|
|||
|
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 | | 0.960547 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.048472 |
|
|||
|
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.060350 |
|
|||
|
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.053084 |
|
|||
|
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.041009 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9660
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195971
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039941
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.5355673313 14.5735284229
|
|||
|
2 0.6218469992 16.9213176151
|
|||
|
3 0.8473671535 23.0580331815
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -107.559663144101378
|
|||
|
@@ 2 2 -107.473383476221514
|
|||
|
@@ 2 3 -107.247863321896531
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5735 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0852 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1633 % / 0.7515 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4075
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 97 | | 0.910400 |
|
|||
|
| 6 5 | 2 2 | 98 | | -0.353103 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.019724 |
|
|||
|
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.021343 |
|
|||
|
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.024696 |
|
|||
|
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.020557 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9774
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199083
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019129
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9213 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6554 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2964 % / 1.0482 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5656
|
|||
|
|
|||
|
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 | | 0.967618 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.028504 |
|
|||
|
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.026427 |
|
|||
|
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.027320 |
|
|||
|
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.027493 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9692
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198651
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023192
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0580 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7514 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3124 % / 0.9362 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8933
|
|||
|
|
|||
|
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 | | 0.929074 |
|
|||
|
| 6 5 | 2 2 | 98 | | 0.254110 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 9 15 3 3 | 39 69 | (-) 7655 | -0.023968 |
|
|||
|
| 1 1 2 1 | 21 14 1 3 | 66 68 | (-) 7570 | 0.023918 |
|
|||
|
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.027902 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9642
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198748
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022348
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.6119426569 16.6518067509
|
|||
|
2 0.6323425505 17.2069160948
|
|||
|
3 0.8588422909 23.3702875526
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -107.483287818540575
|
|||
|
@@ 3 2 -107.462887924892570
|
|||
|
@@ 3 3 -107.236388184554173
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6518 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5356 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4644 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6259
|
|||
|
|
|||
|
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 | | 0.243549 |
|
|||
|
| 7 5 | 1 2 | 97 | | 0.925526 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.043361 |
|
|||
|
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.058129 |
|
|||
|
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.050598 |
|
|||
|
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.056281 |
|
|||
|
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.055937 |
|
|||
|
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.046454 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9655
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195485
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042258
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.2069 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6024 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3976 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6626
|
|||
|
|
|||
|
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 | | 0.934703 |
|
|||
|
| 7 5 | 1 2 | 97 | | -0.240718 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.080629 |
|
|||
|
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.047925 |
|
|||
|
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.053974 |
|
|||
|
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.054003 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9727
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195553
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041941
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3703 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0118 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9882 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9065
|
|||
|
|
|||
|
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 | | 0.960547 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.048472 |
|
|||
|
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.060350 |
|
|||
|
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.041009 |
|
|||
|
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.053084 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9660
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195971
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039941
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.5355673313 14.5735284229
|
|||
|
2 0.6218469992 16.9213176151
|
|||
|
3 0.8473671535 23.0580331815
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -107.559663144101407
|
|||
|
@@ 3 2 -107.473383476221827
|
|||
|
@@ 3 3 -107.247863321896446
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5735 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0852 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1633 % / 0.7515 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4075
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 97 | | 0.910400 |
|
|||
|
| 7 5 | 2 2 | 98 | | -0.353103 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.019724 |
|
|||
|
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.024696 |
|
|||
|
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.021343 |
|
|||
|
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.020557 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9774
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199083
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019129
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9213 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6554 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2964 % / 1.0482 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5656
|
|||
|
|
|||
|
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 | | 0.967618 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.028504 |
|
|||
|
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.026427 |
|
|||
|
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.027493 |
|
|||
|
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.027320 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9692
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198651
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023192
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0580 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7514 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3124 % / 0.9362 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8933
|
|||
|
|
|||
|
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 | | 0.929074 |
|
|||
|
| 7 5 | 2 2 | 98 | | 0.254110 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 27 3 3 | 31 81 | (-) 8991 | -0.023968 |
|
|||
|
| 1 1 3 1 | 5 26 1 3 | 58 80 | (-) 8906 | 0.023918 |
|
|||
|
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.027902 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9642
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198748
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022348
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.8677860881 23.6136606562
|
|||
|
2 0.8717335967 23.7210778287
|
|||
|
3 1.0054789997 27.3604753771
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -107.227444387291712
|
|||
|
@@ 4 2 -107.223496878716375
|
|||
|
@@ 4 3 -107.089751475678042
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.6137 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1712 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8288 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0118
|
|||
|
|
|||
|
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 | | 0.688511 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.688511 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.043112 |
|
|||
|
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.043112 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196134
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039135
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.7211 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1302 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8698 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9841
|
|||
|
|
|||
|
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 | | -0.689164 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.689164 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.042559 |
|
|||
|
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.042559 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196092
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039343
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.3605 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6491 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3509 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2057
|
|||
|
|
|||
|
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 | | 0.968649 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.063372 |
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.057888 |
|
|||
|
| 8 1 1 5 | 6 10 3 2 | 22 153 | 48196 | -0.054209 |
|
|||
|
| 7 1 2 5 | 14 10 1 2 | 38 153 | 48212 | -0.054209 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9755
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194575
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046264
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.8589268990 23.3725898565
|
|||
|
2 0.8728459730 23.7513471268
|
|||
|
3 0.9923623861 27.0035541648
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -107.236303576440037
|
|||
|
@@ 4 2 -107.222384502448506
|
|||
|
@@ 4 3 -107.102868089281813
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3726 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8107 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2912 % / 0.8981 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1149
|
|||
|
|
|||
|
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 | | 0.694528 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.694528 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.021951 |
|
|||
|
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.021951 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198807
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021811
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.7513 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7250 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3007 % / 0.9743 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7996
|
|||
|
|
|||
|
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 | | -0.698496 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.698496 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | 0.005853 |
|
|||
|
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.005691 |
|
|||
|
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.006881 |
|
|||
|
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.005691 |
|
|||
|
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006881 |
|
|||
|
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004724 |
|
|||
|
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.008006 |
|
|||
|
| 7 2 5 1 | 2 1 2 2 | 98 16 | (+) 1778 | -0.005655 |
|
|||
|
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.010502 |
|
|||
|
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.012467 |
|
|||
|
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.013478 |
|
|||
|
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | -0.005691 |
|
|||
|
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.006881 |
|
|||
|
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.005691 |
|
|||
|
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | -0.006881 |
|
|||
|
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | -0.005470 |
|
|||
|
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | 0.005470 |
|
|||
|
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.006980 |
|
|||
|
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.009477 |
|
|||
|
| 7 1 5 2 | 2 9 2 1 | 98 54 | (+) 6034 | -0.005253 |
|
|||
|
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | 0.006596 |
|
|||
|
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.005432 |
|
|||
|
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | -0.004724 |
|
|||
|
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | -0.008006 |
|
|||
|
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | -0.012467 |
|
|||
|
| 3 6 1 5 | 1 2 2 2 | 16 98 | (+) 10880 | 0.005655 |
|
|||
|
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.010502 |
|
|||
|
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.013478 |
|
|||
|
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.006980 |
|
|||
|
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.009477 |
|
|||
|
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005432 |
|
|||
|
| 4 6 2 5 | 1 2 1 2 | 46 98 | (+) 10910 | 0.005253 |
|
|||
|
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.006596 |
|
|||
|
| 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | -0.005048 |
|
|||
|
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.014617 |
|
|||
|
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.022186 |
|
|||
|
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.007282 |
|
|||
|
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.007218 |
|
|||
|
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005048 |
|
|||
|
| 4 1 1 1 | 6 5 1 3 | 6 59 | (-) 16610 | -0.006198 |
|
|||
|
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.009963 |
|
|||
|
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.012287 |
|
|||
|
| 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | 0.005876 |
|
|||
|
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.013919 |
|
|||
|
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.018731 |
|
|||
|
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | 0.006087 |
|
|||
|
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.008495 |
|
|||
|
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.009869 |
|
|||
|
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.013771 |
|
|||
|
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.007421 |
|
|||
|
| 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | 0.005048 |
|
|||
|
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.018155 |
|
|||
|
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.009712 |
|
|||
|
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.009903 |
|
|||
|
| 3 1 2 1 | 10 5 1 3 | 34 59 | (-) 16638 | -0.004789 |
|
|||
|
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006279 |
|
|||
|
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | 0.005153 |
|
|||
|
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.015072 |
|
|||
|
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.007012 |
|
|||
|
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.007420 |
|
|||
|
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.009798 |
|
|||
|
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.009890 |
|
|||
|
| 2 1 3 1 | 11 5 1 3 | 50 59 | (+) 16654 | -0.004982 |
|
|||
|
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | -0.015072 |
|
|||
|
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | 0.007420 |
|
|||
|
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.009890 |
|
|||
|
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.013919 |
|
|||
|
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.018731 |
|
|||
|
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.006087 |
|
|||
|
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.008495 |
|
|||
|
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.009869 |
|
|||
|
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.013771 |
|
|||
|
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.007421 |
|
|||
|
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006279 |
|
|||
|
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.005153 |
|
|||
|
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | -0.018155 |
|
|||
|
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.009712 |
|
|||
|
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.009903 |
|
|||
|
| 3 2 2 2 | 10 14 1 1 | 34 95 | (-) 19158 | 0.004789 |
|
|||
|
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.014617 |
|
|||
|
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.022186 |
|
|||
|
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.007282 |
|
|||
|
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.007218 |
|
|||
|
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | 0.005048 |
|
|||
|
| 8 2 5 2 | 7 13 1 1 | 61 94 | (-) 19115 | 0.006198 |
|
|||
|
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.009963 |
|
|||
|
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.012287 |
|
|||
|
| 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | -0.005876 |
|
|||
|
| 4 3 1 3 | 2 11 2 1 | 10 107 | (+) 19974 | -0.004982 |
|
|||
|
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | 0.007012 |
|
|||
|
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.009798 |
|
|||
|
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004713 |
|
|||
|
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | -0.011508 |
|
|||
|
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.013254 |
|
|||
|
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | 0.004713 |
|
|||
|
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.011508 |
|
|||
|
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.013254 |
|
|||
|
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.004940 |
|
|||
|
| 3 2 5 5 | 5 1 2 2 | 104 100 | (-) 35624 | 0.004635 |
|
|||
|
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.004940 |
|
|||
|
| 3 2 5 5 | 1 5 2 2 | 100 104 | (-) 36076 | 0.004635 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9926
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198721
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004517
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.0036 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7021 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2432 % / 1.0547 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7207
|
|||
|
|
|||
|
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 | | 0.983243 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | 0.025177 |
|
|||
|
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | 0.027573 |
|
|||
|
| 8 1 1 5 | 8 11 1 2 | 8 154 | (-) 48254 | 0.023705 |
|
|||
|
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | 0.027573 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198698
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022785
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.6002205209 16.3328312054
|
|||
|
2 0.6374630180 17.3462511014
|
|||
|
3 0.7140525877 19.4303593111
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -107.495009954507552
|
|||
|
@@ 5 2 -107.457767457463632
|
|||
|
@@ 5 3 -107.381177887686221
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.3328 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5597 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4403 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6391
|
|||
|
|
|||
|
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 | | 0.872009 |
|
|||
|
| 5 1 | 1 3 | 57 | | -0.403466 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.053107 |
|
|||
|
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.062534 |
|
|||
|
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.094863 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9690
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195509
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042144
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.3463 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1692 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8308 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4385
|
|||
|
|
|||
|
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 | | 0.378523 |
|
|||
|
| 1 5 | 2 2 | 145 | | -0.369616 |
|
|||
|
| 5 1 | 1 3 | 57 | | 0.813847 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.054248 |
|
|||
|
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.070560 |
|
|||
|
| 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.048372 |
|
|||
|
| 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.048372 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9772
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195109
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043958
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.4304 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4811 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5189 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5967
|
|||
|
|
|||
|
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 | | 0.897934 |
|
|||
|
| 5 1 | 1 3 | 57 | | 0.325800 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | -0.051886 |
|
|||
|
| 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | -0.051886 |
|
|||
|
| 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.074231 |
|
|||
|
| 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | -0.045109 |
|
|||
|
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | -0.057287 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9637
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195429
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042515
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.5566145504 15.1462523889
|
|||
|
2 0.6320157901 17.1980244921
|
|||
|
3 0.7061029104 19.2140375858
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -107.538615924981883
|
|||
|
@@ 5 2 -107.463214685288676
|
|||
|
@@ 5 3 -107.389127565054679
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1463 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2169 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1566 % / 0.6264 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.2564
|
|||
|
|
|||
|
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 | | 0.841971 |
|
|||
|
| 5 1 | 1 3 | 57 | | -0.496315 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.018913 |
|
|||
|
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.018913 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199215
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017698
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1980 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5824 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2895 % / 1.1280 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3392
|
|||
|
|
|||
|
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 | | 0.474845 |
|
|||
|
| 1 5 | 2 2 | 145 | | -0.442098 |
|
|||
|
| 5 1 | 1 3 | 57 | | 0.742532 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.030449 |
|
|||
|
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.027337 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9869
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198577
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023812
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2140 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6043 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2902 % / 1.1055 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4051
|
|||
|
|
|||
|
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 | | 0.877985 |
|
|||
|
| 5 1 | 1 3 | 57 | | 0.400108 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | -0.025540 |
|
|||
|
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | -0.025540 |
|
|||
|
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.035771 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9662
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198599
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023628
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.5906253286 16.0717327398
|
|||
|
2 0.6220515029 16.9268824425
|
|||
|
3 0.8906064391 24.2346339945
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -107.504605146856974
|
|||
|
@@ 6 2 -107.473178972571645
|
|||
|
@@ 6 3 -107.204624036313518
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0717 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4332 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5668 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5714
|
|||
|
|
|||
|
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 | | 0.671723 |
|
|||
|
| 6 1 | 1 3 | 33 | | 0.684177 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.055624 |
|
|||
|
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.049992 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9617
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195380
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042740
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9269 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9534 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0466 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8695
|
|||
|
|
|||
|
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 | | 0.708107 |
|
|||
|
| 6 1 | 1 3 | 33 | | -0.632155 |
|
|||
|
| 6 1 | 2 3 | 34 | | 0.222750 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.040414 |
|
|||
|
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.045650 |
|
|||
|
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.048129 |
|
|||
|
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.040821 |
|
|||
|
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.043156 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9799
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195912
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040232
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.2346 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6933 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3067 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7138
|
|||
|
|
|||
|
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 | | 0.962664 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.049200 |
|
|||
|
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.041510 |
|
|||
|
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.068300 |
|
|||
|
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.047994 |
|
|||
|
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.060083 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9703
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195646
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041505
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.5561331104 15.1331517391
|
|||
|
2 0.6076844655 16.5359354697
|
|||
|
3 0.8807566588 23.9666078372
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -107.539097365020098
|
|||
|
@@ 6 2 -107.487546009904833
|
|||
|
@@ 6 3 -107.214473816655129
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1332 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9951 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1995 % / 0.8054 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9255
|
|||
|
|
|||
|
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 | | 0.288930 |
|
|||
|
| 6 1 | 1 3 | 33 | | 0.883633 |
|
|||
|
| 6 1 | 2 3 | 34 | | -0.339285 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.024558 |
|
|||
|
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.020715 |
|
|||
|
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.022661 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9904
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198993
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020049
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5359 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7923 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2096 % / 0.9982 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0443
|
|||
|
|
|||
|
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 | | 0.943472 |
|
|||
|
| 6 1 | 1 3 | 33 | | -0.240655 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | -0.025977 |
|
|||
|
| 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | -0.025987 |
|
|||
|
| 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.022250 |
|
|||
|
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.036444 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9753
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198789
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021980
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.9666 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6651 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3259 % / 1.0090 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5972
|
|||
|
|
|||
|
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 | | 0.872813 |
|
|||
|
| 6 1 | 2 3 | 34 | | -0.409709 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.029665 |
|
|||
|
| 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.023579 |
|
|||
|
| 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | 0.028298 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9654
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198661
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023108
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.5906253286 16.0717327398
|
|||
|
2 0.6220515029 16.9268824425
|
|||
|
3 0.8906064391 24.2346339945
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -107.504605146857145
|
|||
|
@@ 7 2 -107.473178972571844
|
|||
|
@@ 7 3 -107.204624036313007
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0717 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4332 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5668 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5714
|
|||
|
|
|||
|
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 | | 0.671723 |
|
|||
|
| 7 1 | 1 3 | 33 | | 0.684177 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.055624 |
|
|||
|
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.049992 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9617
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195380
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042740
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9269 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9534 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0466 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8695
|
|||
|
|
|||
|
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 | | 0.708107 |
|
|||
|
| 7 1 | 1 3 | 33 | | -0.632155 |
|
|||
|
| 7 1 | 2 3 | 34 | | 0.222750 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.040821 |
|
|||
|
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.048129 |
|
|||
|
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.045650 |
|
|||
|
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.040414 |
|
|||
|
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.043156 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9799
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195912
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040232
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.2346 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6933 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3067 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7138
|
|||
|
|
|||
|
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 | | 0.962664 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.068300 |
|
|||
|
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.047994 |
|
|||
|
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.060083 |
|
|||
|
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.041510 |
|
|||
|
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.049200 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9703
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195646
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041505
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.5561331104 15.1331517391
|
|||
|
2 0.6076844655 16.5359354697
|
|||
|
3 0.8807566588 23.9666078373
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -107.539097365020140
|
|||
|
@@ 7 2 -107.487546009905145
|
|||
|
@@ 7 3 -107.214473816654845
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1332 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9951 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1995 % / 0.8054 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9255
|
|||
|
|
|||
|
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 | | 0.288930 |
|
|||
|
| 7 1 | 1 3 | 33 | | 0.883633 |
|
|||
|
| 7 1 | 2 3 | 34 | | -0.339285 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.020715 |
|
|||
|
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.024558 |
|
|||
|
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.022661 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9904
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198993
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020049
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5359 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7923 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2096 % / 0.9982 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0443
|
|||
|
|
|||
|
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 | | 0.943472 |
|
|||
|
| 7 1 | 1 3 | 33 | | -0.240655 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | -0.025987 |
|
|||
|
| 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | -0.025977 |
|
|||
|
| 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.022250 |
|
|||
|
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.036444 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9753
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198789
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021980
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.9666 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6651 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3259 % / 1.0090 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5972
|
|||
|
|
|||
|
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 | | 0.872813 |
|
|||
|
| 7 1 | 2 3 | 34 | | -0.409709 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.029665 |
|
|||
|
| 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.023579 |
|
|||
|
| 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | 0.028298 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9654
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198661
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023108
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.8247509912 22.4426160998
|
|||
|
2 0.8264178668 22.4879740926
|
|||
|
3 0.9846754013 26.7943806678
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -107.270479484196954
|
|||
|
@@ 8 2 -107.268812608583900
|
|||
|
@@ 8 3 -107.110555074089362
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.4426 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1090 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8910 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7957
|
|||
|
|
|||
|
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 | | -0.646550 |
|
|||
|
| 6 3 | 2 1 | 42 | | 0.254863 |
|
|||
|
| 7 2 | 1 1 | 25 | | 0.646550 |
|
|||
|
| 7 2 | 2 1 | 26 | | -0.254863 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.008701 |
|
|||
|
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.007460 |
|
|||
|
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | -0.008373 |
|
|||
|
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.010438 |
|
|||
|
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.007522 |
|
|||
|
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.008799 |
|
|||
|
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.007522 |
|
|||
|
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.008304 |
|
|||
|
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.007460 |
|
|||
|
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | 0.008373 |
|
|||
|
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.010438 |
|
|||
|
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.008799 |
|
|||
|
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.007522 |
|
|||
|
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.007522 |
|
|||
|
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.008304 |
|
|||
|
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.008701 |
|
|||
|
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.013671 |
|
|||
|
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.013755 |
|
|||
|
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.013671 |
|
|||
|
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.013755 |
|
|||
|
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.007572 |
|
|||
|
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.007572 |
|
|||
|
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.015568 |
|
|||
|
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.014571 |
|
|||
|
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.008302 |
|
|||
|
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.016546 |
|
|||
|
| 5 3 2 1 | 19 2 1 2 | 67 17 | 13791 | -0.007333 |
|
|||
|
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.013660 |
|
|||
|
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.013660 |
|
|||
|
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.009291 |
|
|||
|
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.009291 |
|
|||
|
| 6 4 1 2 | 1 4 1 1 | 1 49 | 17373 | 0.007444 |
|
|||
|
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.012938 |
|
|||
|
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.010130 |
|
|||
|
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.012938 |
|
|||
|
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.010130 |
|
|||
|
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.008343 |
|
|||
|
| 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.007097 |
|
|||
|
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.008343 |
|
|||
|
| 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.007097 |
|
|||
|
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.007892 |
|
|||
|
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.007645 |
|
|||
|
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.013671 |
|
|||
|
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.013755 |
|
|||
|
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.013671 |
|
|||
|
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.013755 |
|
|||
|
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.007572 |
|
|||
|
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.007572 |
|
|||
|
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.013660 |
|
|||
|
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.015568 |
|
|||
|
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.009291 |
|
|||
|
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.014571 |
|
|||
|
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.008302 |
|
|||
|
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.016546 |
|
|||
|
| 5 2 3 1 | 11 2 1 2 | 67 17 | 26559 | 0.007333 |
|
|||
|
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.013660 |
|
|||
|
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.009291 |
|
|||
|
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.012938 |
|
|||
|
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.010130 |
|
|||
|
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.008343 |
|
|||
|
| 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.007097 |
|
|||
|
| 3 1 5 2 | 15 11 1 1 | 99 56 | 31037 | -0.007444 |
|
|||
|
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.012938 |
|
|||
|
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.010130 |
|
|||
|
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.008343 |
|
|||
|
| 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.007097 |
|
|||
|
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.007892 |
|
|||
|
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.007645 |
|
|||
|
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.007460 |
|
|||
|
| 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | -0.008048 |
|
|||
|
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.008373 |
|
|||
|
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.021495 |
|
|||
|
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.013362 |
|
|||
|
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.013452 |
|
|||
|
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.007522 |
|
|||
|
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007039 |
|
|||
|
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.026643 |
|
|||
|
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.015345 |
|
|||
|
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.010438 |
|
|||
|
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.014412 |
|
|||
|
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.017125 |
|
|||
|
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.010873 |
|
|||
|
| 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.007280 |
|
|||
|
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.024622 |
|
|||
|
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.009600 |
|
|||
|
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.021054 |
|
|||
|
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.008304 |
|
|||
|
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.012896 |
|
|||
|
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.027447 |
|
|||
|
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.018169 |
|
|||
|
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.014221 |
|
|||
|
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.007522 |
|
|||
|
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010075 |
|
|||
|
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.007460 |
|
|||
|
| 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | 0.008048 |
|
|||
|
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.008373 |
|
|||
|
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.027447 |
|
|||
|
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.018169 |
|
|||
|
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.014221 |
|
|||
|
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.007522 |
|
|||
|
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010075 |
|
|||
|
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.026643 |
|
|||
|
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.015345 |
|
|||
|
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.010438 |
|
|||
|
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.014412 |
|
|||
|
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.017125 |
|
|||
|
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | 0.010873 |
|
|||
|
| 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | -0.007280 |
|
|||
|
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.024622 |
|
|||
|
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.009600 |
|
|||
|
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.021054 |
|
|||
|
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.008304 |
|
|||
|
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.021495 |
|
|||
|
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.013362 |
|
|||
|
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.013452 |
|
|||
|
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.007522 |
|
|||
|
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007039 |
|
|||
|
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.012896 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9924
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197088
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006801
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.4880 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2534 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7466 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0686
|
|||
|
|
|||
|
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 | | 0.649934 |
|
|||
|
| 6 3 | 2 1 | 42 | | -0.238370 |
|
|||
|
| 7 2 | 1 1 | 25 | | 0.649934 |
|
|||
|
| 7 2 | 2 1 | 26 | | -0.238370 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.044519 |
|
|||
|
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.044519 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9810
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196218
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038712
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.7944 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5521 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4479 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6349
|
|||
|
|
|||
|
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 | | 0.974206 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.052157 |
|
|||
|
| 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.052157 |
|
|||
|
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | -0.048823 |
|
|||
|
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | -0.054043 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9797
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195501
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042180
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.7972399609 21.6940028842
|
|||
|
2 0.8218681955 22.3641712384
|
|||
|
3 0.9729204040 26.4745109179
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -107.297990514500299
|
|||
|
@@ 8 2 -107.273362279897668
|
|||
|
@@ 8 3 -107.122310071464213
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.6940 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2089 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1794 % / 0.6117 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.1986
|
|||
|
|
|||
|
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 | | 0.632375 |
|
|||
|
| 6 3 | 2 1 | 42 | | -0.289714 |
|
|||
|
| 7 2 | 1 1 | 25 | | 0.632375 |
|
|||
|
| 7 2 | 2 1 | 26 | | -0.289714 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007517 |
|
|||
|
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.007080 |
|
|||
|
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.006579 |
|
|||
|
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006810 |
|
|||
|
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004549 |
|
|||
|
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.005870 |
|
|||
|
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.003862 |
|
|||
|
| 6 3 1 1 | 13 3 1 2 | 13 18 | (-) 13851 | 0.003707 |
|
|||
|
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.007783 |
|
|||
|
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.005286 |
|
|||
|
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004321 |
|
|||
|
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.008119 |
|
|||
|
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.005966 |
|
|||
|
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | 0.003930 |
|
|||
|
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.007888 |
|
|||
|
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003601 |
|
|||
|
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.007683 |
|
|||
|
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.003962 |
|
|||
|
| 2 4 5 2 | 11 6 2 1 | 110 51 | (-) 17710 | 0.003582 |
|
|||
|
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.004282 |
|
|||
|
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.005891 |
|
|||
|
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004566 |
|
|||
|
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.003974 |
|
|||
|
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003647 |
|
|||
|
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004549 |
|
|||
|
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.005870 |
|
|||
|
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.006579 |
|
|||
|
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006810 |
|
|||
|
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.003862 |
|
|||
|
| 7 2 1 1 | 8 3 3 2 | 40 18 | (-) 26646 | 0.003707 |
|
|||
|
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.005966 |
|
|||
|
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.007783 |
|
|||
|
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | 0.003930 |
|
|||
|
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.005286 |
|
|||
|
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004321 |
|
|||
|
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.008119 |
|
|||
|
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.005891 |
|
|||
|
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004566 |
|
|||
|
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.003974 |
|
|||
|
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.007888 |
|
|||
|
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003601 |
|
|||
|
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.007683 |
|
|||
|
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.003962 |
|
|||
|
| 3 1 5 2 | 10 14 1 1 | 94 59 | (-) 31374 | -0.003582 |
|
|||
|
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.004282 |
|
|||
|
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003647 |
|
|||
|
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.003801 |
|
|||
|
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.004599 |
|
|||
|
| 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | 0.003928 |
|
|||
|
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004121 |
|
|||
|
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.010327 |
|
|||
|
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.006478 |
|
|||
|
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.006452 |
|
|||
|
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.003780 |
|
|||
|
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.009861 |
|
|||
|
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.012466 |
|
|||
|
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.004789 |
|
|||
|
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.007344 |
|
|||
|
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005170 |
|
|||
|
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.004723 |
|
|||
|
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.006933 |
|
|||
|
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.006724 |
|
|||
|
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.008074 |
|
|||
|
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.005244 |
|
|||
|
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.011603 |
|
|||
|
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.004524 |
|
|||
|
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.010006 |
|
|||
|
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.004225 |
|
|||
|
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.006219 |
|
|||
|
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.012913 |
|
|||
|
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.007955 |
|
|||
|
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.007070 |
|
|||
|
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | -0.004498 |
|
|||
|
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.003801 |
|
|||
|
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.004599 |
|
|||
|
| 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | 0.003928 |
|
|||
|
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004121 |
|
|||
|
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.012913 |
|
|||
|
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.007955 |
|
|||
|
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.007070 |
|
|||
|
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.004498 |
|
|||
|
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.009861 |
|
|||
|
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.012466 |
|
|||
|
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.004789 |
|
|||
|
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.007344 |
|
|||
|
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005170 |
|
|||
|
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.004723 |
|
|||
|
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.006933 |
|
|||
|
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.006724 |
|
|||
|
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.008074 |
|
|||
|
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.005244 |
|
|||
|
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.011603 |
|
|||
|
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.004524 |
|
|||
|
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.010006 |
|
|||
|
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.004225 |
|
|||
|
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007517 |
|
|||
|
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.010327 |
|
|||
|
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.006478 |
|
|||
|
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.007080 |
|
|||
|
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.006452 |
|
|||
|
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.003780 |
|
|||
|
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.006219 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9860
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199207
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003558
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.3642 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8344 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2177 % / 0.9479 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2081
|
|||
|
|
|||
|
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 | | 0.650976 |
|
|||
|
| 6 3 | 2 1 | 42 | | -0.260151 |
|
|||
|
| 7 2 | 1 1 | 25 | | -0.650976 |
|
|||
|
| 7 2 | 2 1 | 26 | | 0.260151 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.023031 |
|
|||
|
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.023031 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9919
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198831
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021593
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.4745 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6927 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1666 % / 1.1407 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6888
|
|||
|
|
|||
|
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 | | 0.981013 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.026639 |
|
|||
|
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.026639 |
|
|||
|
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.028411 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198688
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022867
|
|||
|
|
|||
|
|
|||
|
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 : -108.0952304754242022
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -108.1058697166694600
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -108.1059498256555855
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -108.1061208120577106
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -108.1061271244742557
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -108.1061229785110669
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -108.1061236201635012
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -108.1061236531249534
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -108.1061236486809065
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -108.106123648681
|
|||
|
Final 2-norm of the CC vector function: 5.78359118D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -107.6623185511
|
|||
|
|
|||
|
Total RSTAR energy: -108.0952304754
|
|||
|
|
|||
|
Total CC3 energy: -108.1061236487
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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= 0.733480
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6263109505 17.0427879103
|
|||
|
2 0.6416143564 17.4592147664
|
|||
|
3 0.7303452094 19.8737040976
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -107.479812698131710
|
|||
|
@@ 1 2 -107.464509292290899
|
|||
|
@@ 1 3 -107.375778439329466
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.0428 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9138 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0862 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3199
|
|||
|
|
|||
|
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 | | -0.211986 |
|
|||
|
| 5 5 | 1 2 | 140 | | 0.938127 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.076782 |
|
|||
|
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.066842 |
|
|||
|
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.058028 |
|
|||
|
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.058028 |
|
|||
|
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.048689 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9718
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194847
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045105
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4592 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4046 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5954 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1075
|
|||
|
|
|||
|
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 | | 0.947310 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.077582 |
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.070180 |
|
|||
|
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.060175 |
|
|||
|
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.060175 |
|
|||
|
| 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | -0.049996 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9582
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194324
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047309
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.8737 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9453 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.0547 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9390
|
|||
|
|
|||
|
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 | | 0.923110 |
|
|||
|
| 5 5 | 1 2 | 140 | | 0.199264 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.095303 |
|
|||
|
| 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | 0.049381 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.060503 |
|
|||
|
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.049277 |
|
|||
|
| 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | -0.061304 |
|
|||
|
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.049277 |
|
|||
|
| 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | -0.061304 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9588
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193851
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049213
|
|||
|
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= 0.730345
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.626307 17.042692
|
|||
|
2 0.641610 17.459099
|
|||
|
3 0.730347 19.873754
|
|||
|
|
|||
|
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 -107.375776592755159
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.0427 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9138 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0862 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3198
|
|||
|
|
|||
|
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 | | -0.211991 |
|
|||
|
| 5 5 | 1 2 | 140 | | 0.938123 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.076780 |
|
|||
|
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.066841 |
|
|||
|
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.058028 |
|
|||
|
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.058028 |
|
|||
|
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.048688 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9718
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194847
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045105
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4591 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4046 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5954 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1075
|
|||
|
|
|||
|
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 | | 0.947312 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.077582 |
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.070178 |
|
|||
|
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.060175 |
|
|||
|
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.060175 |
|
|||
|
| 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | -0.049996 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9582
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194324
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047309
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.8738 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9466 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.0534 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9395
|
|||
|
|
|||
|
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 | | 0.923114 |
|
|||
|
| 5 5 | 1 2 | 140 | | 0.199273 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.095287 |
|
|||
|
| 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | 0.049379 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.060493 |
|
|||
|
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.049271 |
|
|||
|
| 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | -0.061299 |
|
|||
|
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.049271 |
|
|||
|
| 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | -0.061299 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9589
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193852
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049207
|
|||
|
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= 0.641610
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.626299 17.042459
|
|||
|
2 0.641632 17.459705
|
|||
|
|
|||
|
Converged root to diff. -0.000022 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -107.464491272781331
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.0425 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9465 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0535 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3345
|
|||
|
|
|||
|
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 | | -0.211910 |
|
|||
|
| 5 5 | 1 2 | 140 | | 0.938393 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.076426 |
|
|||
|
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.066492 |
|
|||
|
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.057857 |
|
|||
|
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.057857 |
|
|||
|
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.048554 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9720
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194881
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044960
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4597 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4421 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5579 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1222
|
|||
|
|
|||
|
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 | | 0.947715 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.077074 |
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.069621 |
|
|||
|
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.060060 |
|
|||
|
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.060060 |
|
|||
|
| 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | -0.049815 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9585
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194363
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047150
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.626299
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.626299 17.042450
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -107.479825121033628
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.0424 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9513 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0487 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3367
|
|||
|
|
|||
|
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 | | -0.211924 |
|
|||
|
| 5 5 | 1 2 | 140 | | 0.938416 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.076367 |
|
|||
|
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.066441 |
|
|||
|
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.057832 |
|
|||
|
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.057832 |
|
|||
|
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.048523 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9720
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194886
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044939
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.720959
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5603675152 15.2483757553
|
|||
|
2 0.6274684003 17.0742837195
|
|||
|
3 0.7183291594 19.5467307465
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -107.545756133467066
|
|||
|
@@ 1 2 -107.478655248406056
|
|||
|
@@ 1 3 -107.387794489248265
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2484 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0400 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2902 % / 0.6699 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1569
|
|||
|
|
|||
|
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 | | -0.692643 |
|
|||
|
| 5 5 | 1 2 | 140 | | 0.682827 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.024837 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9729
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199038
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019596
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.0743 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0530 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4498 % / 1.4972 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0965
|
|||
|
|
|||
|
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 | | 0.666992 |
|
|||
|
| 1 1 | 2 3 | 56 | | -0.319716 |
|
|||
|
| 5 5 | 1 2 | 140 | | 0.648273 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.047502 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198043
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027907
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.5467 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1098 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4231 % / 1.4672 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2044
|
|||
|
|
|||
|
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 | | 0.920770 |
|
|||
|
| 5 5 | 1 2 | 140 | | 0.278643 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.034261 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.037808 |
|
|||
|
| 1 6 5 2 | 2 2 2 1 | 145 86 | (-) 39695 | 0.030616 |
|
|||
|
| 1 7 5 3 | 2 2 2 1 | 145 102 | (-) 39711 | 0.030616 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9643
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198101
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027497
|
|||
|
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= 0.718329
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.560364 15.248278
|
|||
|
2 0.627461 17.074087
|
|||
|
3 0.718322 19.546545
|
|||
|
|
|||
|
Converged root to diff. 0.000007 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -107.387801303635513
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2483 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0400 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2902 % / 0.6699 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1569
|
|||
|
|
|||
|
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 | | -0.692645 |
|
|||
|
| 5 5 | 1 2 | 140 | | 0.682825 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.024837 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9729
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199038
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019596
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.0741 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0530 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4498 % / 1.4973 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0965
|
|||
|
|
|||
|
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 | | 0.666994 |
|
|||
|
| 1 1 | 2 3 | 56 | | -0.319708 |
|
|||
|
| 5 5 | 1 2 | 140 | | 0.648274 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.047502 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198043
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027907
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.5465 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1098 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4231 % / 1.4672 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2044
|
|||
|
|
|||
|
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 | | 0.920774 |
|
|||
|
| 5 5 | 1 2 | 140 | | 0.278633 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.034261 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.037808 |
|
|||
|
| 1 6 5 2 | 2 2 2 1 | 145 86 | (-) 39695 | 0.030616 |
|
|||
|
| 1 7 5 3 | 2 2 2 1 | 145 102 | (-) 39711 | 0.030616 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9643
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198101
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027497
|
|||
|
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= 0.627461
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.560339 15.247607
|
|||
|
2 0.627477 17.074527
|
|||
|
|
|||
|
Converged root to diff. -0.000016 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -107.478646290587136
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2476 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0450 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2879 % / 0.6671 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1838
|
|||
|
|
|||
|
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 | | -0.692559 |
|
|||
|
| 5 5 | 1 2 | 140 | | 0.682952 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.024670 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9730
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199043
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019545
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.0745 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0674 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4465 % / 1.4861 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1235
|
|||
|
|
|||
|
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 | | 0.667317 |
|
|||
|
| 1 1 | 2 3 | 56 | | -0.319695 |
|
|||
|
| 5 5 | 1 2 | 140 | | 0.648062 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.047171 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198058
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027804
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.560339
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.560321 15.247110
|
|||
|
|
|||
|
Converged root to diff. 0.000018 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -107.545802664424258
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2471 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0480 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2866 % / 0.6654 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2000
|
|||
|
|
|||
|
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 | | -0.692583 |
|
|||
|
| 5 5 | 1 2 | 140 | | 0.682963 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.024582 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9730
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199046
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019514
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.858842
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6107673077 16.6198238720
|
|||
|
2 0.6298934592 17.1402729302
|
|||
|
3 0.8541461821 23.2424999317
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -107.495356341006925
|
|||
|
@@ 2 2 -107.476230189459258
|
|||
|
@@ 2 3 -107.251977466614875
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6198 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4665 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5335 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1318
|
|||
|
|
|||
|
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 | | 0.267044 |
|
|||
|
| 6 5 | 1 2 | 97 | | 0.913974 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.050086 |
|
|||
|
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.069994 |
|
|||
|
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.065464 |
|
|||
|
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.062206 |
|
|||
|
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.056613 |
|
|||
|
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.053413 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9635
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194388
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047047
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1403 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3251 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6749 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0770
|
|||
|
|
|||
|
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 | | 0.924744 |
|
|||
|
| 6 5 | 1 2 | 97 | | -0.251979 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.098302 |
|
|||
|
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.057879 |
|
|||
|
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.048978 |
|
|||
|
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.060382 |
|
|||
|
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.049189 |
|
|||
|
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.060638 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9715
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194242
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047644
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2425 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8367 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1633 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2857
|
|||
|
|
|||
|
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 | | 0.955336 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.059187 |
|
|||
|
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.072896 |
|
|||
|
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.062383 |
|
|||
|
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.049702 |
|
|||
|
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.046586 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9644
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194768
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045446
|
|||
|
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= 0.854146
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.610765 16.619771
|
|||
|
2 0.629891 17.140196
|
|||
|
3 0.854145 23.242471
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -107.251978529417244
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6198 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4665 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5335 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1318
|
|||
|
|
|||
|
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 | | 0.267064 |
|
|||
|
| 6 5 | 1 2 | 97 | | 0.913968 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.050085 |
|
|||
|
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.069993 |
|
|||
|
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.065464 |
|
|||
|
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.062205 |
|
|||
|
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.056613 |
|
|||
|
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.053412 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9635
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194388
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047047
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1402 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3252 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6748 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0770
|
|||
|
|
|||
|
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 | | 0.924725 |
|
|||
|
| 6 5 | 1 2 | 97 | | -0.252044 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.098300 |
|
|||
|
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.057878 |
|
|||
|
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.048978 |
|
|||
|
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.060381 |
|
|||
|
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.049188 |
|
|||
|
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.060637 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9715
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194242
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047644
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2425 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8367 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1633 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2857
|
|||
|
|
|||
|
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 | | 0.955336 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.059187 |
|
|||
|
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.072896 |
|
|||
|
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.062383 |
|
|||
|
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.049702 |
|
|||
|
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.046586 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9644
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194768
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045446
|
|||
|
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= 0.629891
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.610770 16.619909
|
|||
|
2 0.629949 17.141794
|
|||
|
|
|||
|
Converged root to diff. -0.000059 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -107.476174299640320
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6199 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5410 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4590 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1615
|
|||
|
|
|||
|
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 | | 0.267640 |
|
|||
|
| 6 5 | 1 2 | 97 | | 0.914247 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.049453 |
|
|||
|
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.069006 |
|
|||
|
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.064806 |
|
|||
|
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.061836 |
|
|||
|
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.056248 |
|
|||
|
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.052848 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9637
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194464
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046729
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1418 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4268 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5732 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1162
|
|||
|
|
|||
|
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 | | 0.924437 |
|
|||
|
| 6 5 | 1 2 | 97 | | -0.254898 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.096636 |
|
|||
|
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.056866 |
|
|||
|
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.048459 |
|
|||
|
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.059973 |
|
|||
|
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.048617 |
|
|||
|
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.060207 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9716
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194347
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047215
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.610770
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.610773 16.619973
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -107.495350857055172
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6200 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5463 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4537 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1637
|
|||
|
|
|||
|
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 | | 0.267652 |
|
|||
|
| 6 5 | 1 2 | 97 | | 0.914275 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.049411 |
|
|||
|
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.068941 |
|
|||
|
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.064764 |
|
|||
|
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.061811 |
|
|||
|
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.056224 |
|
|||
|
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.052806 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9637
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194470
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046706
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.847367
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5356215424 14.5750035809
|
|||
|
2 0.6199427124 16.8694993341
|
|||
|
3 0.8435327650 22.9536941631
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -107.570502106298704
|
|||
|
@@ 2 2 -107.486180936326178
|
|||
|
@@ 2 3 -107.262590883642915
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5750 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8901 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1979 % / 0.9120 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4392
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 97 | | 0.909587 |
|
|||
|
| 6 5 | 2 2 | 98 | | -0.353748 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.023490 |
|
|||
|
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.023672 |
|
|||
|
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.021916 |
|
|||
|
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.027762 |
|
|||
|
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.024084 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9775
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198887
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021070
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8695 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2587 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3906 % / 1.3508 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5118
|
|||
|
|
|||
|
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 | | 0.965694 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.034997 |
|
|||
|
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.031870 |
|
|||
|
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.030613 |
|
|||
|
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.030934 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9678
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198251
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026392
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9537 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3498 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4237 % / 1.2265 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7199
|
|||
|
|
|||
|
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 | | 0.933459 |
|
|||
|
| 6 5 | 2 2 | 98 | | 0.235850 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 9 15 3 3 | 39 69 | (-) 7655 | -0.029183 |
|
|||
|
| 1 1 2 1 | 21 14 1 3 | 66 68 | (-) 7570 | 0.030003 |
|
|||
|
| 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.025845 |
|
|||
|
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.034057 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9647
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198343
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025692
|
|||
|
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= 0.843533
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.535617 14.574884
|
|||
|
2 0.619933 16.869239
|
|||
|
3 0.843526 22.953499
|
|||
|
|
|||
|
Converged root to diff. 0.000007 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -107.262598047816013
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5749 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8901 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1979 % / 0.9120 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4392
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 97 | | 0.909587 |
|
|||
|
| 6 5 | 2 2 | 98 | | -0.353747 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.023490 |
|
|||
|
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.023672 |
|
|||
|
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.021916 |
|
|||
|
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.027762 |
|
|||
|
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.024084 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9775
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198887
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021070
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8692 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2587 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3906 % / 1.3508 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5118
|
|||
|
|
|||
|
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 | | 0.965692 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.034997 |
|
|||
|
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.031870 |
|
|||
|
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.030613 |
|
|||
|
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.030934 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9678
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198251
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026392
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9535 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3498 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4237 % / 1.2265 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7199
|
|||
|
|
|||
|
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 | | 0.933459 |
|
|||
|
| 6 5 | 2 2 | 98 | | 0.235853 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 9 15 3 3 | 39 69 | (-) 7655 | -0.029183 |
|
|||
|
| 1 1 2 1 | 21 14 1 3 | 66 68 | (-) 7570 | 0.030003 |
|
|||
|
| 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.025845 |
|
|||
|
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.034056 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9647
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198343
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025692
|
|||
|
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= 0.619933
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.535625 14.575084
|
|||
|
2 0.619951 16.869713
|
|||
|
|
|||
|
Converged root to diff. -0.000017 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -107.486173067700605
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5751 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9027 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1957 % / 0.9016 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4938
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 97 | | 0.909684 |
|
|||
|
| 6 5 | 2 2 | 98 | | -0.353445 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.023155 |
|
|||
|
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.023547 |
|
|||
|
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.021704 |
|
|||
|
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.027605 |
|
|||
|
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.023825 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9774
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198900
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020951
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8697 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2885 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3836 % / 1.3278 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5782
|
|||
|
|
|||
|
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 | | 0.965719 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.034414 |
|
|||
|
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.031381 |
|
|||
|
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.030429 |
|
|||
|
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.030739 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9678
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198281
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026165
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.535625
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.535626 14.575133
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -107.570497354318860
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5751 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9068 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1950 % / 0.8982 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5118
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 97 | | 0.909737 |
|
|||
|
| 6 5 | 2 2 | 98 | | -0.353351 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.023051 |
|
|||
|
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.023507 |
|
|||
|
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.021637 |
|
|||
|
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.027555 |
|
|||
|
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.023738 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9774
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198904
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020911
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.858842
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6107673077 16.6198238720
|
|||
|
2 0.6298934592 17.1402729302
|
|||
|
3 0.8541461821 23.2424999317
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -107.495356341006868
|
|||
|
@@ 3 2 -107.476230189459002
|
|||
|
@@ 3 3 -107.251977466614903
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6198 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4665 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5335 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1318
|
|||
|
|
|||
|
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 | | 0.267044 |
|
|||
|
| 7 5 | 1 2 | 97 | | 0.913974 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.050086 |
|
|||
|
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.069994 |
|
|||
|
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.056613 |
|
|||
|
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.065464 |
|
|||
|
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.062206 |
|
|||
|
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.053413 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9635
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194388
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047047
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1403 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3251 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6749 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0770
|
|||
|
|
|||
|
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 | | 0.924744 |
|
|||
|
| 7 5 | 1 2 | 97 | | -0.251979 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.098302 |
|
|||
|
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.057879 |
|
|||
|
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.049189 |
|
|||
|
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.060638 |
|
|||
|
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.048978 |
|
|||
|
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.060382 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9715
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194242
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047644
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2425 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8367 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1633 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2857
|
|||
|
|
|||
|
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 | | 0.955336 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.059187 |
|
|||
|
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.072896 |
|
|||
|
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.049702 |
|
|||
|
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.062383 |
|
|||
|
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.046586 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9644
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194768
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045446
|
|||
|
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= 0.854146
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.610765 16.619771
|
|||
|
2 0.629891 17.140196
|
|||
|
3 0.854145 23.242471
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -107.251978529417258
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6198 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4665 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5335 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1318
|
|||
|
|
|||
|
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 | | 0.267064 |
|
|||
|
| 7 5 | 1 2 | 97 | | 0.913968 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.050085 |
|
|||
|
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.069993 |
|
|||
|
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.056613 |
|
|||
|
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.065464 |
|
|||
|
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.062205 |
|
|||
|
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.053412 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9635
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194388
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047047
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1402 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3252 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6748 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0770
|
|||
|
|
|||
|
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 | | 0.924725 |
|
|||
|
| 7 5 | 1 2 | 97 | | -0.252044 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.098300 |
|
|||
|
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.057878 |
|
|||
|
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.049188 |
|
|||
|
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.060637 |
|
|||
|
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.048978 |
|
|||
|
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.060381 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9715
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194242
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047644
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2425 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8367 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1633 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2857
|
|||
|
|
|||
|
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 | | 0.955336 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.059187 |
|
|||
|
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.072896 |
|
|||
|
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.049702 |
|
|||
|
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.062383 |
|
|||
|
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.046586 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9644
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194768
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045446
|
|||
|
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= 0.629891
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.610770 16.619909
|
|||
|
2 0.629949 17.141794
|
|||
|
|
|||
|
Converged root to diff. -0.000059 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -107.476174299640064
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6199 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5410 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4590 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1615
|
|||
|
|
|||
|
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 | | 0.267640 |
|
|||
|
| 7 5 | 1 2 | 97 | | 0.914247 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.049453 |
|
|||
|
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.069006 |
|
|||
|
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.056248 |
|
|||
|
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.064806 |
|
|||
|
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.061836 |
|
|||
|
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.052848 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9637
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194464
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046729
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1418 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4268 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5732 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1162
|
|||
|
|
|||
|
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 | | 0.924437 |
|
|||
|
| 7 5 | 1 2 | 97 | | -0.254898 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.096636 |
|
|||
|
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.056866 |
|
|||
|
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.048617 |
|
|||
|
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.060207 |
|
|||
|
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.048459 |
|
|||
|
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.059973 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9716
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194347
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047215
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.610770
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.610773 16.619973
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -107.495350857055101
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6200 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5463 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4537 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1637
|
|||
|
|
|||
|
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 | | 0.267652 |
|
|||
|
| 7 5 | 1 2 | 97 | | 0.914275 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.049411 |
|
|||
|
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.068941 |
|
|||
|
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.056224 |
|
|||
|
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.064764 |
|
|||
|
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.061811 |
|
|||
|
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.052806 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9637
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194470
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046706
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.847367
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5356215424 14.5750035809
|
|||
|
2 0.6199427124 16.8694993341
|
|||
|
3 0.8435327650 22.9536941631
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -107.570502106298676
|
|||
|
@@ 3 2 -107.486180936325923
|
|||
|
@@ 3 3 -107.262590883642915
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5750 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8901 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1979 % / 0.9120 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4392
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 97 | | 0.909587 |
|
|||
|
| 7 5 | 2 2 | 98 | | -0.353748 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.023490 |
|
|||
|
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.021916 |
|
|||
|
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.027762 |
|
|||
|
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.023672 |
|
|||
|
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.024084 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9775
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198887
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021070
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8695 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2587 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3906 % / 1.3508 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5118
|
|||
|
|
|||
|
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 | | 0.965694 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.034997 |
|
|||
|
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.031870 |
|
|||
|
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.030934 |
|
|||
|
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.030613 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9678
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198251
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026392
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9537 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3498 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4237 % / 1.2265 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7199
|
|||
|
|
|||
|
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 | | 0.933459 |
|
|||
|
| 7 5 | 2 2 | 98 | | 0.235850 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 27 3 3 | 31 81 | (-) 8991 | -0.029183 |
|
|||
|
| 1 1 3 1 | 5 26 1 3 | 58 80 | (-) 8906 | 0.030003 |
|
|||
|
| 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.025845 |
|
|||
|
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.034057 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9647
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198343
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025692
|
|||
|
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= 0.843533
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.535617 14.574884
|
|||
|
2 0.619933 16.869239
|
|||
|
3 0.843526 22.953499
|
|||
|
|
|||
|
Converged root to diff. 0.000007 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -107.262598047815999
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5749 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8901 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1979 % / 0.9120 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4392
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 97 | | 0.909587 |
|
|||
|
| 7 5 | 2 2 | 98 | | -0.353747 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.023490 |
|
|||
|
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.021916 |
|
|||
|
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.027762 |
|
|||
|
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.023672 |
|
|||
|
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.024084 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9775
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198887
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021070
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8692 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2587 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3906 % / 1.3508 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5118
|
|||
|
|
|||
|
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 | | 0.965692 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.034997 |
|
|||
|
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.031870 |
|
|||
|
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.030934 |
|
|||
|
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.030613 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9678
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198251
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026392
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9535 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3498 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4237 % / 1.2265 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7199
|
|||
|
|
|||
|
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 | | 0.933459 |
|
|||
|
| 7 5 | 2 2 | 98 | | 0.235853 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 27 3 3 | 31 81 | (-) 8991 | -0.029183 |
|
|||
|
| 1 1 3 1 | 5 26 1 3 | 58 80 | (-) 8906 | 0.030003 |
|
|||
|
| 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.025845 |
|
|||
|
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.034056 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9647
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198343
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025692
|
|||
|
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= 0.619933
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.535625 14.575084
|
|||
|
2 0.619951 16.869713
|
|||
|
|
|||
|
Converged root to diff. -0.000017 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -107.486173067700349
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5751 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9027 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1957 % / 0.9016 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4938
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 97 | | 0.909684 |
|
|||
|
| 7 5 | 2 2 | 98 | | -0.353445 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.023155 |
|
|||
|
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.021704 |
|
|||
|
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.027605 |
|
|||
|
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.023547 |
|
|||
|
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.023825 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9774
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198900
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020951
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8697 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2885 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3836 % / 1.3278 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5782
|
|||
|
|
|||
|
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 | | 0.965719 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.034414 |
|
|||
|
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.031381 |
|
|||
|
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.030739 |
|
|||
|
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.030429 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9678
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198281
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026165
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.535625
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.535626 14.575133
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -107.570497354318832
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5751 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9068 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1950 % / 0.8982 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5118
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 97 | | 0.909737 |
|
|||
|
| 7 5 | 2 2 | 98 | | -0.353351 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.023051 |
|
|||
|
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.021637 |
|
|||
|
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.027555 |
|
|||
|
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.023507 |
|
|||
|
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.023738 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9774
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198904
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020911
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 1.005479
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8634277256 23.4950635786
|
|||
|
2 0.8673331817 23.6013364459
|
|||
|
3 1.0015047614 27.2523308508
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -107.242695923088448
|
|||
|
@@ 4 2 -107.238790466957482
|
|||
|
@@ 4 3 -107.104618887272920
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4951 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0069 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9931 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3621
|
|||
|
|
|||
|
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 | | 0.684422 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.684422 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.053389 |
|
|||
|
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.045091 |
|
|||
|
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.045091 |
|
|||
|
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.053389 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9730
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194943
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044691
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.6013 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9085 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0915 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3175
|
|||
|
|
|||
|
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 | | -0.684768 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.684768 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.052743 |
|
|||
|
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.052743 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9713
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194842
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045129
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.2523 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.8537 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.1463 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3579
|
|||
|
|
|||
|
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 | | 0.954632 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.059846 |
|
|||
|
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.074486 |
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.102515 |
|
|||
|
| 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | 0.063376 |
|
|||
|
| 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | 0.063376 |
|
|||
|
| 8 1 1 5 | 6 10 3 2 | 22 153 | 48196 | -0.059967 |
|
|||
|
| 7 1 2 5 | 14 10 1 2 | 38 153 | 48212 | -0.059967 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9727
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191681
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057083
|
|||
|
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= 1.001505
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.863426 23.495021
|
|||
|
2 0.867332 23.601293
|
|||
|
3 1.001506 27.252365
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -107.104617616853034
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4950 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0069 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9931 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3621
|
|||
|
|
|||
|
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 | | 0.684422 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.684422 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.053389 |
|
|||
|
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.045091 |
|
|||
|
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.045091 |
|
|||
|
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.053389 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9730
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194943
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044691
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.6013 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9085 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0915 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3175
|
|||
|
|
|||
|
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 | | -0.684768 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.684768 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.052743 |
|
|||
|
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.052743 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9713
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194842
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045129
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.2524 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.8537 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.1463 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3579
|
|||
|
|
|||
|
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 | | 0.954632 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.059846 |
|
|||
|
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.074486 |
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.102515 |
|
|||
|
| 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | 0.063376 |
|
|||
|
| 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | 0.063376 |
|
|||
|
| 8 1 1 5 | 6 10 3 2 | 22 153 | 48196 | -0.059967 |
|
|||
|
| 7 1 2 5 | 14 10 1 2 | 38 153 | 48212 | -0.059967 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9727
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191681
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057083
|
|||
|
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= 0.867332
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.863512 23.497349
|
|||
|
2 0.867417 23.603622
|
|||
|
|
|||
|
Converged root to diff. -0.000086 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -107.238706469632945
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4973 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0669 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9331 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3899
|
|||
|
|
|||
|
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 | | 0.684638 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.684638 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.052801 |
|
|||
|
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.044590 |
|
|||
|
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.044590 |
|
|||
|
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.052801 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9731
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195005
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044421
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.6036 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9712 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0288 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3458
|
|||
|
|
|||
|
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 | | -0.684996 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.684996 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.052164 |
|
|||
|
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.052164 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9715
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194906
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044850
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.863512
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.863511 23.497316
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -107.242613146489745
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4973 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0669 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9331 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3899
|
|||
|
|
|||
|
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 | | 0.684638 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.684638 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.052801 |
|
|||
|
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.044590 |
|
|||
|
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.044590 |
|
|||
|
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.052801 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9731
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195005
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044421
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.992362
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8551179862 23.2689440684
|
|||
|
2 0.8685598432 23.6347156025
|
|||
|
3 0.9904962462 26.9527739137
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -107.251005662441784
|
|||
|
@@ 4 2 -107.237563805485024
|
|||
|
@@ 4 3 -107.115627402485742
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2689 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4112 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3992 % / 1.1896 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8702
|
|||
|
|
|||
|
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 | | 0.693447 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.693447 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.027201 |
|
|||
|
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.027201 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9814
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198405
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025210
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.6347 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2920 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4142 % / 1.2938 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5860
|
|||
|
|
|||
|
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 | | -0.696958 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.696958 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.027591 |
|
|||
|
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.027591 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9864
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198285
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026138
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.9528 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3367 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3241 % / 1.3392 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6891
|
|||
|
|
|||
|
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 | | 0.981938 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | 0.030415 |
|
|||
|
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | 0.030565 |
|
|||
|
| 8 1 1 5 | 8 11 1 2 | 8 154 | (-) 48254 | 0.026642 |
|
|||
|
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | 0.030565 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9837
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198330
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025794
|
|||
|
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= 0.990496
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.855114 23.268837
|
|||
|
2 0.868556 23.634606
|
|||
|
3 0.990493 26.952689
|
|||
|
|
|||
|
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 -107.115630528230113
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2688 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4112 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3992 % / 1.1896 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8702
|
|||
|
|
|||
|
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 | | 0.693447 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.693447 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.027201 |
|
|||
|
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.027201 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9814
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198405
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025210
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.6346 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2920 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4142 % / 1.2938 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5860
|
|||
|
|
|||
|
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 | | -0.696958 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.696958 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.027591 |
|
|||
|
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.027591 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9864
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198285
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026138
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.9527 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3367 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3241 % / 1.3392 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6891
|
|||
|
|
|||
|
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 | | 0.981938 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | 0.030415 |
|
|||
|
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | 0.030565 |
|
|||
|
| 8 1 1 5 | 8 11 1 2 | 8 154 | (-) 48254 | 0.026642 |
|
|||
|
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | 0.030565 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9837
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198330
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025794
|
|||
|
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= 0.868556
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.855169 23.270340
|
|||
|
2 0.868633 23.636695
|
|||
|
|
|||
|
Converged root to diff. -0.000077 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -107.237491048853187
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2703 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4300 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3938 % / 1.1762 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9179
|
|||
|
|
|||
|
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 | | 0.693511 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.693511 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.026932 |
|
|||
|
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.026932 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9815
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198424
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025060
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.6367 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3126 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4086 % / 1.2788 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6330
|
|||
|
|
|||
|
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 | | -0.697033 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.697033 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.027314 |
|
|||
|
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.027314 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9865
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198305
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025980
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.855169
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.855176 23.270520
|
|||
|
|
|||
|
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 -107.250947731620684
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2705 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4317 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3933 % / 1.1750 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9224
|
|||
|
|
|||
|
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 | | 0.693517 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.693517 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.026911 |
|
|||
|
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.026911 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9815
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198426
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025046
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.714053
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5984228218 16.2839133252
|
|||
|
2 0.6346299847 17.2691603454
|
|||
|
3 0.7123994077 19.3853739938
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -107.507700826838857
|
|||
|
@@ 5 2 -107.471493663961368
|
|||
|
@@ 5 3 -107.393724240984341
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.2839 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5746 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4254 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1752
|
|||
|
|
|||
|
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 | | 0.864475 |
|
|||
|
| 5 1 | 1 3 | 57 | | -0.407928 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.059978 |
|
|||
|
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.068862 |
|
|||
|
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.109114 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9664
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194499
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046585
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.2692 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.7767 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.2233 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8819
|
|||
|
|
|||
|
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 | | 0.388309 |
|
|||
|
| 1 5 | 2 2 | 145 | | -0.355378 |
|
|||
|
| 5 1 | 1 3 | 57 | | 0.806999 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.065282 |
|
|||
|
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.082343 |
|
|||
|
| 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.054725 |
|
|||
|
| 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.054725 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9723
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193677
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049893
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.3854 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2880 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.7120 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0629
|
|||
|
|
|||
|
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 | | 0.898140 |
|
|||
|
| 5 1 | 1 3 | 57 | | 0.309339 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | -0.058511 |
|
|||
|
| 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | -0.058511 |
|
|||
|
| 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.086493 |
|
|||
|
| 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | -0.051829 |
|
|||
|
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | -0.068621 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9613
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194204
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047800
|
|||
|
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= 0.712399
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.598423 16.283909
|
|||
|
2 0.634629 17.269134
|
|||
|
3 0.712398 19.385348
|
|||
|
|
|||
|
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 -107.393725194934618
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.2839 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5752 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4248 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1754
|
|||
|
|
|||
|
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 | | 0.864481 |
|
|||
|
| 5 1 | 1 3 | 57 | | -0.407924 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.059973 |
|
|||
|
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.068860 |
|
|||
|
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.109106 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9664
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194500
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046583
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.2691 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.7767 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.2233 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8819
|
|||
|
|
|||
|
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 | | 0.388307 |
|
|||
|
| 1 5 | 2 2 | 145 | | -0.355377 |
|
|||
|
| 5 1 | 1 3 | 57 | | 0.807000 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.065282 |
|
|||
|
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.082343 |
|
|||
|
| 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.054725 |
|
|||
|
| 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.054725 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9723
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193677
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049893
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.3853 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2880 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.7120 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0629
|
|||
|
|
|||
|
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 | | 0.898140 |
|
|||
|
| 5 1 | 1 3 | 57 | | 0.309339 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | -0.058511 |
|
|||
|
| 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | -0.058511 |
|
|||
|
| 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.086494 |
|
|||
|
| 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | -0.051829 |
|
|||
|
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | -0.068621 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9613
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194204
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047800
|
|||
|
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= 0.634629
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.598443 16.284457
|
|||
|
2 0.634654 17.269813
|
|||
|
|
|||
|
Converged root to diff. -0.000025 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -107.471469677466928
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.2845 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6014 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3986 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1861
|
|||
|
|
|||
|
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 | | 0.864585 |
|
|||
|
| 5 1 | 1 3 | 57 | | -0.408053 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.059799 |
|
|||
|
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.068682 |
|
|||
|
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.108677 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9665
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194526
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046470
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.2698 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.8151 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.1849 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8947
|
|||
|
|
|||
|
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 | | 0.388374 |
|
|||
|
| 1 5 | 2 2 | 145 | | -0.355460 |
|
|||
|
| 5 1 | 1 3 | 57 | | 0.807169 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.064921 |
|
|||
|
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.081960 |
|
|||
|
| 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.054600 |
|
|||
|
| 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.054600 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9724
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193716
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049739
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.598443
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.598452 16.284712
|
|||
|
|
|||
|
Converged root to diff. -0.000009 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -107.507671472733023
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.2847 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6135 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3865 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1910
|
|||
|
|
|||
|
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 | | 0.864649 |
|
|||
|
| 5 1 | 1 3 | 57 | | -0.408074 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.059711 |
|
|||
|
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.068602 |
|
|||
|
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.108485 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9665
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194539
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046418
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.706103
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5561573078 15.1338101841
|
|||
|
2 0.6301134903 17.1462602816
|
|||
|
3 0.7045684149 19.1722818394
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -107.549966340867442
|
|||
|
@@ 5 2 -107.476010158336422
|
|||
|
@@ 5 3 -107.401555233804842
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1338 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0469 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1931 % / 0.7599 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1943
|
|||
|
|
|||
|
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 | | 0.839355 |
|
|||
|
| 5 1 | 1 3 | 57 | | -0.499073 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.020858 |
|
|||
|
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.020858 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9770
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199045
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019525
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1463 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1525 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3848 % / 1.4627 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2889
|
|||
|
|
|||
|
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 | | 0.476786 |
|
|||
|
| 1 5 | 2 2 | 145 | | -0.428683 |
|
|||
|
| 5 1 | 1 3 | 57 | | 0.746316 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.037481 |
|
|||
|
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.032257 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198144
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027184
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.1723 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2172 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3713 % / 1.4116 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4223
|
|||
|
|
|||
|
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 | | 0.886061 |
|
|||
|
| 5 1 | 1 3 | 57 | | 0.379822 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | -0.028893 |
|
|||
|
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | -0.028893 |
|
|||
|
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.042971 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9659
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198209
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026705
|
|||
|
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= 0.704568
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.556155 15.133759
|
|||
|
2 0.630109 17.146150
|
|||
|
3 0.704565 19.172182
|
|||
|
|
|||
|
Converged root to diff. 0.000004 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -107.401558909539020
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1338 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0469 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1931 % / 0.7599 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1943
|
|||
|
|
|||
|
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 | | 0.839355 |
|
|||
|
| 5 1 | 1 3 | 57 | | -0.499074 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.020858 |
|
|||
|
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.020858 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9770
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199045
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019525
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1462 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1525 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3848 % / 1.4627 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2889
|
|||
|
|
|||
|
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 | | 0.476789 |
|
|||
|
| 1 5 | 2 2 | 145 | | -0.428671 |
|
|||
|
| 5 1 | 1 3 | 57 | | 0.746321 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.037481 |
|
|||
|
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.032258 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198144
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027184
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.1722 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2172 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3713 % / 1.4116 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4223
|
|||
|
|
|||
|
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 | | 0.886066 |
|
|||
|
| 5 1 | 1 3 | 57 | | 0.379812 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | -0.028893 |
|
|||
|
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | -0.028893 |
|
|||
|
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.042971 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9659
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198209
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026704
|
|||
|
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= 0.630109
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.556141 15.133372
|
|||
|
2 0.630111 17.146205
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -107.476012174993116
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1334 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0508 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1923 % / 0.7569 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2154
|
|||
|
|
|||
|
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 | | 0.839319 |
|
|||
|
| 5 1 | 1 3 | 57 | | -0.499180 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.020822 |
|
|||
|
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.020822 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9770
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199049
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019485
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1462 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1633 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3824 % / 1.4543 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3106
|
|||
|
|
|||
|
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 | | 0.476958 |
|
|||
|
| 1 5 | 2 2 | 145 | | -0.428645 |
|
|||
|
| 5 1 | 1 3 | 57 | | 0.746304 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.037270 |
|
|||
|
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.032109 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198155
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027105
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.556141
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.556129 15.133038
|
|||
|
|
|||
|
Converged root to diff. 0.000012 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -107.549994723706178
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1330 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0545 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1915 % / 0.7541 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2352
|
|||
|
|
|||
|
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 | | 0.839331 |
|
|||
|
| 5 1 | 1 3 | 57 | | -0.499204 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.020788 |
|
|||
|
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.020788 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9770
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199052
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019448
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.890606
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5892234390 16.0335853851
|
|||
|
2 0.6206975334 16.8900390589
|
|||
|
3 0.8854280704 24.0937234135
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -107.516900209646479
|
|||
|
@@ 6 2 -107.485426115303000
|
|||
|
@@ 6 3 -107.220695578296514
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0336 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3374 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6626 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0816
|
|||
|
|
|||
|
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 | | 0.651941 |
|
|||
|
| 6 1 | 1 3 | 33 | | 0.694557 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.063968 |
|
|||
|
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.057701 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9565
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194255
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047593
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8900 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8471 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1529 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2903
|
|||
|
|
|||
|
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 | | 0.714600 |
|
|||
|
| 6 1 | 1 3 | 33 | | -0.617981 |
|
|||
|
| 6 1 | 2 3 | 34 | | 0.217100 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.046237 |
|
|||
|
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.050527 |
|
|||
|
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.055630 |
|
|||
|
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.046874 |
|
|||
|
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.048280 |
|
|||
|
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.046949 |
|
|||
|
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.053692 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9783
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194779
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045400
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0937 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3063 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6937 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0698
|
|||
|
|
|||
|
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 | | 0.955541 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.048192 |
|
|||
|
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.058850 |
|
|||
|
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.051256 |
|
|||
|
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.082618 |
|
|||
|
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.053637 |
|
|||
|
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.074423 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9678
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194223
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047723
|
|||
|
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= 0.885428
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.589221 16.033518
|
|||
|
2 0.620695 16.889966
|
|||
|
3 0.885433 24.093852
|
|||
|
|
|||
|
Converged root to diff. -0.000005 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -107.220690847982752
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0335 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3374 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6626 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0816
|
|||
|
|
|||
|
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 | | 0.651947 |
|
|||
|
| 6 1 | 1 3 | 33 | | 0.694552 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.063968 |
|
|||
|
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.057702 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9565
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194255
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047592
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8900 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8471 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1529 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2903
|
|||
|
|
|||
|
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 | | 0.714600 |
|
|||
|
| 6 1 | 1 3 | 33 | | -0.617982 |
|
|||
|
| 6 1 | 2 3 | 34 | | 0.217100 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.046237 |
|
|||
|
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.050528 |
|
|||
|
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.055629 |
|
|||
|
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.046874 |
|
|||
|
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.048279 |
|
|||
|
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.046950 |
|
|||
|
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.053692 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9783
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194779
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045400
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0939 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3088 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6912 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0707
|
|||
|
|
|||
|
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 | | 0.955553 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.048182 |
|
|||
|
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.058831 |
|
|||
|
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.051238 |
|
|||
|
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.082588 |
|
|||
|
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.053628 |
|
|||
|
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.074395 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9678
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194225
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047712
|
|||
|
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= 0.620695
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.589231 16.033790
|
|||
|
2 0.620727 16.890850
|
|||
|
|
|||
|
Converged root to diff. -0.000033 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -107.485396303645899
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0338 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4304 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5696 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1176
|
|||
|
|
|||
|
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 | | 0.652970 |
|
|||
|
| 6 1 | 1 3 | 33 | | 0.694305 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.063255 |
|
|||
|
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.056854 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9569
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194351
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047200
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8909 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9435 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0565 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3332
|
|||
|
|
|||
|
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 | | 0.714548 |
|
|||
|
| 6 1 | 1 3 | 33 | | -0.618771 |
|
|||
|
| 6 1 | 2 3 | 34 | | 0.217231 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.045858 |
|
|||
|
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.050212 |
|
|||
|
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.055027 |
|
|||
|
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.046475 |
|
|||
|
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.047373 |
|
|||
|
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.046178 |
|
|||
|
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.052641 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9786
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194878
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044974
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.589231
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.589233 16.033844
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -107.516890696626447
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0338 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4399 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5601 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1213
|
|||
|
|
|||
|
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 | | 0.653012 |
|
|||
|
| 6 1 | 1 3 | 33 | | 0.694334 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.063179 |
|
|||
|
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.056763 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9569
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194360
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047160
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.880757
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5549837640 15.1018764338
|
|||
|
2 0.6071042489 16.5201469736
|
|||
|
3 0.8764769823 23.8501519165
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -107.551139884634438
|
|||
|
@@ 6 2 -107.499019399735488
|
|||
|
@@ 6 3 -107.229646666383928
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1019 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7565 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2492 % / 0.9943 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9118
|
|||
|
|
|||
|
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 | | 0.276596 |
|
|||
|
| 6 1 | 1 3 | 33 | | 0.885652 |
|
|||
|
| 6 1 | 2 3 | 34 | | -0.340842 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.027735 |
|
|||
|
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.023085 |
|
|||
|
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.027739 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9895
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198753
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022302
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5201 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4701 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2646 % / 1.2653 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0226
|
|||
|
|
|||
|
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 | | 0.944833 |
|
|||
|
| 6 1 | 1 3 | 33 | | -0.231747 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | -0.029262 |
|
|||
|
| 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | -0.029415 |
|
|||
|
| 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.026281 |
|
|||
|
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.043721 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9751
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198464
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024738
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.8502 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2038 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4472 % / 1.3489 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3942
|
|||
|
|
|||
|
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 | | 0.880562 |
|
|||
|
| 6 1 | 2 3 | 34 | | -0.391444 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.038099 |
|
|||
|
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.027309 |
|
|||
|
| 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.029617 |
|
|||
|
| 2 1 5 1 | 7 17 1 3 | 91 71 | (+) 27111 | -0.029163 |
|
|||
|
| 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | 0.035311 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9663
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198196
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026804
|
|||
|
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= 0.876477
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.554977 15.101697
|
|||
|
2 0.607095 16.519909
|
|||
|
3 0.876467 23.849891
|
|||
|
|
|||
|
Converged root to diff. 0.000010 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -107.229656249985524
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1017 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7565 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2492 % / 0.9943 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9118
|
|||
|
|
|||
|
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 | | 0.276598 |
|
|||
|
| 6 1 | 1 3 | 33 | | 0.885653 |
|
|||
|
| 6 1 | 2 3 | 34 | | -0.340840 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.027735 |
|
|||
|
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.023085 |
|
|||
|
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.027739 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9895
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198753
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022302
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5199 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4701 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2646 % / 1.2653 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0226
|
|||
|
|
|||
|
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 | | 0.944828 |
|
|||
|
| 6 1 | 1 3 | 33 | | -0.231765 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | -0.029262 |
|
|||
|
| 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | -0.029414 |
|
|||
|
| 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.026281 |
|
|||
|
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.043721 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9751
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198464
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024738
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.8499 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2038 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4472 % / 1.3489 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3942
|
|||
|
|
|||
|
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 | | 0.880563 |
|
|||
|
| 6 1 | 2 3 | 34 | | -0.391448 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.038098 |
|
|||
|
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.027309 |
|
|||
|
| 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.029617 |
|
|||
|
| 2 1 5 1 | 7 17 1 3 | 91 71 | (+) 27111 | -0.029163 |
|
|||
|
| 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | 0.035311 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9663
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198196
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026804
|
|||
|
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= 0.607095
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.554982 15.101818
|
|||
|
2 0.607089 16.519745
|
|||
|
|
|||
|
Converged root to diff. 0.000006 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -107.499034181570607
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1018 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7756 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2453 % / 0.9791 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9817
|
|||
|
|
|||
|
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 | | 0.277479 |
|
|||
|
| 6 1 | 1 3 | 33 | | 0.885623 |
|
|||
|
| 6 1 | 2 3 | 34 | | -0.340485 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.027547 |
|
|||
|
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.022938 |
|
|||
|
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.027228 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9896
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198772
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022131
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5197 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4988 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2600 % / 1.2412 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1001
|
|||
|
|
|||
|
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 | | 0.944495 |
|
|||
|
| 6 1 | 1 3 | 33 | | -0.233392 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | -0.029033 |
|
|||
|
| 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | -0.029172 |
|
|||
|
| 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.025834 |
|
|||
|
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.042960 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9751
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198493
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024505
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.554982
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.554983 15.101848
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -107.551140931741443
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1018 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7784 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2447 % / 0.9770 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9922
|
|||
|
|
|||
|
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 | | 0.277477 |
|
|||
|
| 6 1 | 1 3 | 33 | | 0.885658 |
|
|||
|
| 6 1 | 2 3 | 34 | | -0.340445 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.027522 |
|
|||
|
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.022916 |
|
|||
|
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.027160 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9896
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198775
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022105
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.890606
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5892234390 16.0335853851
|
|||
|
2 0.6206975334 16.8900390589
|
|||
|
3 0.8854280704 24.0937234135
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -107.516900209646337
|
|||
|
@@ 7 2 -107.485426115302843
|
|||
|
@@ 7 3 -107.220695578296599
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0336 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3374 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6626 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0816
|
|||
|
|
|||
|
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 | | 0.651941 |
|
|||
|
| 7 1 | 1 3 | 33 | | 0.694557 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.063968 |
|
|||
|
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.057701 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9565
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194255
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047593
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8900 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8471 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1529 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2903
|
|||
|
|
|||
|
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 | | 0.714600 |
|
|||
|
| 7 1 | 1 3 | 33 | | -0.617981 |
|
|||
|
| 7 1 | 2 3 | 34 | | 0.217100 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.046874 |
|
|||
|
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.055630 |
|
|||
|
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.050527 |
|
|||
|
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.046237 |
|
|||
|
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.048280 |
|
|||
|
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.046949 |
|
|||
|
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.053692 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9783
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194779
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045400
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0937 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3063 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6937 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0698
|
|||
|
|
|||
|
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 | | 0.955541 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.048192 |
|
|||
|
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.082618 |
|
|||
|
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.053637 |
|
|||
|
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.074423 |
|
|||
|
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.051256 |
|
|||
|
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.058850 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9678
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194223
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047723
|
|||
|
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= 0.885428
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.589221 16.033518
|
|||
|
2 0.620695 16.889966
|
|||
|
3 0.885433 24.093852
|
|||
|
|
|||
|
Converged root to diff. -0.000005 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -107.220690847982908
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0335 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3374 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6626 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0816
|
|||
|
|
|||
|
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 | | 0.651947 |
|
|||
|
| 7 1 | 1 3 | 33 | | 0.694552 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.063968 |
|
|||
|
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.057702 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9565
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194255
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047592
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8900 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8471 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1529 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2903
|
|||
|
|
|||
|
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 | | 0.714600 |
|
|||
|
| 7 1 | 1 3 | 33 | | -0.617982 |
|
|||
|
| 7 1 | 2 3 | 34 | | 0.217100 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.046874 |
|
|||
|
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.055629 |
|
|||
|
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.050528 |
|
|||
|
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.046237 |
|
|||
|
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.048279 |
|
|||
|
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.046950 |
|
|||
|
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.053692 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9783
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194779
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045400
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0939 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3088 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6912 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0707
|
|||
|
|
|||
|
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 | | 0.955553 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.048182 |
|
|||
|
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.082588 |
|
|||
|
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.053628 |
|
|||
|
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.074395 |
|
|||
|
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.051238 |
|
|||
|
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.058831 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9678
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194225
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047712
|
|||
|
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= 0.620695
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.589231 16.033790
|
|||
|
2 0.620727 16.890850
|
|||
|
|
|||
|
Converged root to diff. -0.000033 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -107.485396303645729
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0338 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4304 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5696 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1176
|
|||
|
|
|||
|
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 | | 0.652970 |
|
|||
|
| 7 1 | 1 3 | 33 | | 0.694305 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.063255 |
|
|||
|
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.056854 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9569
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194351
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047200
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8909 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9435 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0565 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3332
|
|||
|
|
|||
|
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 | | 0.714548 |
|
|||
|
| 7 1 | 1 3 | 33 | | -0.618771 |
|
|||
|
| 7 1 | 2 3 | 34 | | 0.217231 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.046475 |
|
|||
|
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.055027 |
|
|||
|
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.050212 |
|
|||
|
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.045858 |
|
|||
|
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.047373 |
|
|||
|
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.046178 |
|
|||
|
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.052641 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9786
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194878
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044974
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.589231
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.589233 16.033844
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -107.516890696626305
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0338 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4399 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5601 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1213
|
|||
|
|
|||
|
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 | | 0.653012 |
|
|||
|
| 7 1 | 1 3 | 33 | | 0.694334 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.063179 |
|
|||
|
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.056763 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9569
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194360
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047160
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.880757
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5549837640 15.1018764338
|
|||
|
2 0.6071042489 16.5201469736
|
|||
|
3 0.8764769823 23.8501519165
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -107.551139884634395
|
|||
|
@@ 7 2 -107.499019399735232
|
|||
|
@@ 7 3 -107.229646666383829
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1019 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7565 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2492 % / 0.9943 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9118
|
|||
|
|
|||
|
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 | | 0.276596 |
|
|||
|
| 7 1 | 1 3 | 33 | | 0.885652 |
|
|||
|
| 7 1 | 2 3 | 34 | | -0.340842 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.023085 |
|
|||
|
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.027735 |
|
|||
|
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.027739 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9895
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198753
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022302
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5201 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4701 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2646 % / 1.2653 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0226
|
|||
|
|
|||
|
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 | | 0.944833 |
|
|||
|
| 7 1 | 1 3 | 33 | | -0.231747 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | -0.029415 |
|
|||
|
| 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | -0.029262 |
|
|||
|
| 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.026281 |
|
|||
|
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.043721 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9751
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198464
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024738
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.8502 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2038 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4472 % / 1.3489 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3942
|
|||
|
|
|||
|
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 | | 0.880562 |
|
|||
|
| 7 1 | 2 3 | 34 | | -0.391444 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.038099 |
|
|||
|
| 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.029617 |
|
|||
|
| 5 2 3 2 | 3 2 1 1 | 59 83 | (+) 36427 | -0.029163 |
|
|||
|
| 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | 0.035311 |
|
|||
|
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.027309 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9663
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198196
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026804
|
|||
|
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= 0.876477
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.554977 15.101697
|
|||
|
2 0.607095 16.519909
|
|||
|
3 0.876467 23.849891
|
|||
|
|
|||
|
Converged root to diff. 0.000010 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -107.229656249985368
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1017 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7565 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2492 % / 0.9943 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9118
|
|||
|
|
|||
|
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 | | 0.276598 |
|
|||
|
| 7 1 | 1 3 | 33 | | 0.885653 |
|
|||
|
| 7 1 | 2 3 | 34 | | -0.340840 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.023085 |
|
|||
|
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.027735 |
|
|||
|
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.027739 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9895
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198753
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022302
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5199 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4701 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2646 % / 1.2653 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0226
|
|||
|
|
|||
|
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 | | 0.944828 |
|
|||
|
| 7 1 | 1 3 | 33 | | -0.231765 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | -0.029414 |
|
|||
|
| 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | -0.029262 |
|
|||
|
| 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.026281 |
|
|||
|
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.043721 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9751
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198464
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024738
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.8499 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2038 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4472 % / 1.3489 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3942
|
|||
|
|
|||
|
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 | | 0.880563 |
|
|||
|
| 7 1 | 2 3 | 34 | | -0.391448 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.038098 |
|
|||
|
| 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.029617 |
|
|||
|
| 5 2 3 2 | 3 2 1 1 | 59 83 | (+) 36427 | -0.029163 |
|
|||
|
| 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | 0.035311 |
|
|||
|
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.027309 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9663
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198196
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026804
|
|||
|
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= 0.607095
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.554982 15.101818
|
|||
|
2 0.607089 16.519745
|
|||
|
|
|||
|
Converged root to diff. 0.000006 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -107.499034181570352
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1018 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7756 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2453 % / 0.9791 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9817
|
|||
|
|
|||
|
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 | | 0.277479 |
|
|||
|
| 7 1 | 1 3 | 33 | | 0.885623 |
|
|||
|
| 7 1 | 2 3 | 34 | | -0.340485 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.022938 |
|
|||
|
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.027547 |
|
|||
|
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.027228 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9896
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198772
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022131
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5197 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4988 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2600 % / 1.2412 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1001
|
|||
|
|
|||
|
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 | | 0.944495 |
|
|||
|
| 7 1 | 1 3 | 33 | | -0.233392 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | -0.029172 |
|
|||
|
| 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | -0.029033 |
|
|||
|
| 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.025834 |
|
|||
|
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.042960 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9751
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198493
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024505
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.554982
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.554983 15.101848
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -107.551140931741415
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1018 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7784 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2447 % / 0.9770 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9922
|
|||
|
|
|||
|
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 | | 0.277477 |
|
|||
|
| 7 1 | 1 3 | 33 | | 0.885658 |
|
|||
|
| 7 1 | 2 3 | 34 | | -0.340445 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.022916 |
|
|||
|
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.027522 |
|
|||
|
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.027160 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9896
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198775
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022105
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.984675
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8219055068 22.3651865298
|
|||
|
2 0.8226978282 22.3867466910
|
|||
|
3 0.9835404082 26.7634959322
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -107.284218141880771
|
|||
|
@@ 8 2 -107.283425820512477
|
|||
|
@@ 8 3 -107.122583240530602
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.3652 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4684 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5316 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2264
|
|||
|
|
|||
|
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 | | -0.645212 |
|
|||
|
| 6 3 | 2 1 | 42 | | 0.252184 |
|
|||
|
| 7 2 | 1 1 | 25 | | 0.645212 |
|
|||
|
| 7 2 | 2 1 | 26 | | -0.252184 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.009467 |
|
|||
|
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.008122 |
|
|||
|
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | -0.008732 |
|
|||
|
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.011660 |
|
|||
|
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.007745 |
|
|||
|
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.009738 |
|
|||
|
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.007745 |
|
|||
|
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.008947 |
|
|||
|
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.008122 |
|
|||
|
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | 0.008732 |
|
|||
|
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.011660 |
|
|||
|
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.009738 |
|
|||
|
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.007745 |
|
|||
|
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.007745 |
|
|||
|
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.008947 |
|
|||
|
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.009467 |
|
|||
|
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.014968 |
|
|||
|
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.014233 |
|
|||
|
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.014968 |
|
|||
|
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.014233 |
|
|||
|
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.007961 |
|
|||
|
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.007961 |
|
|||
|
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.017550 |
|
|||
|
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.017202 |
|
|||
|
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009495 |
|
|||
|
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.017864 |
|
|||
|
| 5 3 2 1 | 19 2 1 2 | 67 17 | 13791 | -0.007722 |
|
|||
|
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.015209 |
|
|||
|
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.015209 |
|
|||
|
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.010091 |
|
|||
|
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.010091 |
|
|||
|
| 6 4 1 2 | 1 4 1 1 | 1 49 | 17373 | 0.008668 |
|
|||
|
| 2 4 5 2 | 14 4 2 1 | 113 49 | 17485 | 0.007657 |
|
|||
|
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.014191 |
|
|||
|
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.010850 |
|
|||
|
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.014191 |
|
|||
|
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.010850 |
|
|||
|
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.008661 |
|
|||
|
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.008661 |
|
|||
|
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008656 |
|
|||
|
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.007805 |
|
|||
|
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.014968 |
|
|||
|
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.014233 |
|
|||
|
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.014968 |
|
|||
|
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.014233 |
|
|||
|
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.007961 |
|
|||
|
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.007961 |
|
|||
|
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.015209 |
|
|||
|
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.017550 |
|
|||
|
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.010091 |
|
|||
|
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.017202 |
|
|||
|
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009495 |
|
|||
|
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.017864 |
|
|||
|
| 5 2 3 1 | 11 2 1 2 | 67 17 | 26559 | 0.007722 |
|
|||
|
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.015209 |
|
|||
|
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.010091 |
|
|||
|
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.014191 |
|
|||
|
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.010850 |
|
|||
|
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.008661 |
|
|||
|
| 3 1 5 2 | 15 11 1 1 | 99 56 | 31037 | -0.008668 |
|
|||
|
| 3 1 5 2 | 13 12 1 1 | 97 57 | 31149 | -0.007657 |
|
|||
|
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.014191 |
|
|||
|
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.010850 |
|
|||
|
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.008661 |
|
|||
|
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008656 |
|
|||
|
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.007805 |
|
|||
|
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.008122 |
|
|||
|
| 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | -0.008871 |
|
|||
|
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.008732 |
|
|||
|
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.026676 |
|
|||
|
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.014789 |
|
|||
|
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.015107 |
|
|||
|
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.007745 |
|
|||
|
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.033362 |
|
|||
|
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.019517 |
|
|||
|
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.011660 |
|
|||
|
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.016499 |
|
|||
|
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.018950 |
|
|||
|
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.011638 |
|
|||
|
| 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.007586 |
|
|||
|
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.030653 |
|
|||
|
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.011115 |
|
|||
|
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.023602 |
|
|||
|
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.008947 |
|
|||
|
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.013518 |
|
|||
|
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.032971 |
|
|||
|
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.019924 |
|
|||
|
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.015612 |
|
|||
|
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.007745 |
|
|||
|
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010274 |
|
|||
|
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.008122 |
|
|||
|
| 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | 0.008871 |
|
|||
|
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.008732 |
|
|||
|
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.032971 |
|
|||
|
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.019924 |
|
|||
|
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.015612 |
|
|||
|
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.007745 |
|
|||
|
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010274 |
|
|||
|
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.033362 |
|
|||
|
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.019517 |
|
|||
|
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.011660 |
|
|||
|
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.016499 |
|
|||
|
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.018950 |
|
|||
|
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | 0.011638 |
|
|||
|
| 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | -0.007586 |
|
|||
|
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.030653 |
|
|||
|
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.011115 |
|
|||
|
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.023602 |
|
|||
|
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.008947 |
|
|||
|
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.026676 |
|
|||
|
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.014789 |
|
|||
|
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.015107 |
|
|||
|
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.007745 |
|
|||
|
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.013518 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9920
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196437
|
|||
|
|
|||
|
Printed all double excitations greater than 0.007517
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.3867 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2322 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7678 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4692
|
|||
|
|
|||
|
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 | | 0.646992 |
|
|||
|
| 6 3 | 2 1 | 42 | | -0.235689 |
|
|||
|
| 7 2 | 1 1 | 25 | | 0.646992 |
|
|||
|
| 7 2 | 2 1 | 26 | | -0.235689 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.055591 |
|
|||
|
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.055591 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9770
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195174
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043671
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.7635 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3367 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6633 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0814
|
|||
|
|
|||
|
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 | | 0.967657 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.057679 |
|
|||
|
| 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.057679 |
|
|||
|
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | -0.055671 |
|
|||
|
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | -0.063382 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9747
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194254
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047595
|
|||
|
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= 0.983540
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.821905 22.365179
|
|||
|
2 0.822698 22.386753
|
|||
|
3 0.983540 26.763497
|
|||
|
|
|||
|
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 -107.122583211863557
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.3652 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4684 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5316 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2264
|
|||
|
|
|||
|
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 | | -0.645212 |
|
|||
|
| 6 3 | 2 1 | 42 | | 0.252184 |
|
|||
|
| 7 2 | 1 1 | 25 | | 0.645212 |
|
|||
|
| 7 2 | 2 1 | 26 | | -0.252184 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.009467 |
|
|||
|
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.008122 |
|
|||
|
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | -0.008732 |
|
|||
|
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.011660 |
|
|||
|
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.007745 |
|
|||
|
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.009738 |
|
|||
|
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.007745 |
|
|||
|
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.008947 |
|
|||
|
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.008122 |
|
|||
|
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | 0.008732 |
|
|||
|
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.011660 |
|
|||
|
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.009738 |
|
|||
|
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.007745 |
|
|||
|
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.007745 |
|
|||
|
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.008947 |
|
|||
|
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.009467 |
|
|||
|
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.014968 |
|
|||
|
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.014233 |
|
|||
|
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.014968 |
|
|||
|
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.014233 |
|
|||
|
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.007961 |
|
|||
|
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.007961 |
|
|||
|
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.017550 |
|
|||
|
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.017202 |
|
|||
|
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009495 |
|
|||
|
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.017864 |
|
|||
|
| 5 3 2 1 | 19 2 1 2 | 67 17 | 13791 | -0.007722 |
|
|||
|
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.015209 |
|
|||
|
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.015209 |
|
|||
|
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.010091 |
|
|||
|
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.010091 |
|
|||
|
| 6 4 1 2 | 1 4 1 1 | 1 49 | 17373 | 0.008668 |
|
|||
|
| 2 4 5 2 | 14 4 2 1 | 113 49 | 17485 | 0.007657 |
|
|||
|
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.014191 |
|
|||
|
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.010850 |
|
|||
|
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.014191 |
|
|||
|
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.010850 |
|
|||
|
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.008661 |
|
|||
|
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.008661 |
|
|||
|
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008656 |
|
|||
|
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.007805 |
|
|||
|
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.014968 |
|
|||
|
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.014233 |
|
|||
|
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.014968 |
|
|||
|
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.014233 |
|
|||
|
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.007961 |
|
|||
|
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.007961 |
|
|||
|
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.015209 |
|
|||
|
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.017550 |
|
|||
|
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.010091 |
|
|||
|
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.017202 |
|
|||
|
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009495 |
|
|||
|
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.017864 |
|
|||
|
| 5 2 3 1 | 11 2 1 2 | 67 17 | 26559 | 0.007722 |
|
|||
|
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.015209 |
|
|||
|
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.010091 |
|
|||
|
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.014191 |
|
|||
|
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.010850 |
|
|||
|
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.008661 |
|
|||
|
| 3 1 5 2 | 15 11 1 1 | 99 56 | 31037 | -0.008668 |
|
|||
|
| 3 1 5 2 | 13 12 1 1 | 97 57 | 31149 | -0.007657 |
|
|||
|
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.014191 |
|
|||
|
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.010850 |
|
|||
|
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.008661 |
|
|||
|
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008656 |
|
|||
|
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.007805 |
|
|||
|
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.008122 |
|
|||
|
| 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | -0.008871 |
|
|||
|
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.008732 |
|
|||
|
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.026676 |
|
|||
|
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.014789 |
|
|||
|
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.015107 |
|
|||
|
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.007745 |
|
|||
|
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.033362 |
|
|||
|
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.019517 |
|
|||
|
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.011660 |
|
|||
|
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.016499 |
|
|||
|
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.018950 |
|
|||
|
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.011638 |
|
|||
|
| 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.007586 |
|
|||
|
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.030653 |
|
|||
|
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.011115 |
|
|||
|
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.023602 |
|
|||
|
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.008947 |
|
|||
|
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.013518 |
|
|||
|
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.032971 |
|
|||
|
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.019924 |
|
|||
|
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.015612 |
|
|||
|
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.007745 |
|
|||
|
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010274 |
|
|||
|
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.008122 |
|
|||
|
| 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | 0.008871 |
|
|||
|
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.008732 |
|
|||
|
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.032971 |
|
|||
|
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.019924 |
|
|||
|
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.015612 |
|
|||
|
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.007745 |
|
|||
|
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010274 |
|
|||
|
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.033362 |
|
|||
|
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.019517 |
|
|||
|
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.011660 |
|
|||
|
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.016499 |
|
|||
|
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.018950 |
|
|||
|
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | 0.011638 |
|
|||
|
| 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | -0.007586 |
|
|||
|
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.030653 |
|
|||
|
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.011115 |
|
|||
|
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.023602 |
|
|||
|
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.008947 |
|
|||
|
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.026676 |
|
|||
|
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.014789 |
|
|||
|
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.015107 |
|
|||
|
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.007745 |
|
|||
|
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.013518 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9920
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196437
|
|||
|
|
|||
|
Printed all double excitations greater than 0.007517
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.3868 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2322 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7678 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4692
|
|||
|
|
|||
|
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 | | 0.646992 |
|
|||
|
| 6 3 | 2 1 | 42 | | -0.235689 |
|
|||
|
| 7 2 | 1 1 | 25 | | 0.646992 |
|
|||
|
| 7 2 | 2 1 | 26 | | -0.235689 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.055591 |
|
|||
|
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.055591 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9770
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195174
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043671
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.7635 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3367 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6633 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0814
|
|||
|
|
|||
|
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 | | 0.967657 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.057679 |
|
|||
|
| 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.057679 |
|
|||
|
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | -0.055671 |
|
|||
|
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | -0.063382 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9747
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194254
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047595
|
|||
|
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= 0.822698
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.821975 22.367072
|
|||
|
2 0.822833 22.390436
|
|||
|
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= 0.822833
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.821975 22.367072
|
|||
|
2 0.822833 22.390435
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -107.283290261795329
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.3671 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 | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 41 | | -0.645346 |
|
|||
|
| 6 3 | 2 1 | 42 | | 0.252169 |
|
|||
|
| 7 2 | 1 1 | 25 | | 0.645346 |
|
|||
|
| 7 2 | 2 1 | 26 | | -0.252169 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.009444 |
|
|||
|
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.008100 |
|
|||
|
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | -0.008724 |
|
|||
|
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.011605 |
|
|||
|
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.007740 |
|
|||
|
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.009706 |
|
|||
|
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.007740 |
|
|||
|
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.008922 |
|
|||
|
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.008100 |
|
|||
|
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | 0.008724 |
|
|||
|
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.011605 |
|
|||
|
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.009706 |
|
|||
|
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.007740 |
|
|||
|
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.007740 |
|
|||
|
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.008922 |
|
|||
|
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.009444 |
|
|||
|
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.014923 |
|
|||
|
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.014224 |
|
|||
|
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.014923 |
|
|||
|
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.014224 |
|
|||
|
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.007951 |
|
|||
|
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.007951 |
|
|||
|
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.017438 |
|
|||
|
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.017064 |
|
|||
|
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009442 |
|
|||
|
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.017820 |
|
|||
|
| 5 3 2 1 | 19 2 1 2 | 67 17 | 13791 | -0.007712 |
|
|||
|
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.015140 |
|
|||
|
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.015140 |
|
|||
|
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.010064 |
|
|||
|
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.010064 |
|
|||
|
| 6 4 1 2 | 1 4 1 1 | 1 49 | 17373 | 0.008611 |
|
|||
|
| 2 4 5 2 | 14 4 2 1 | 113 49 | 17485 | 0.007613 |
|
|||
|
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.014142 |
|
|||
|
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.010826 |
|
|||
|
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.014142 |
|
|||
|
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.010826 |
|
|||
|
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.008651 |
|
|||
|
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.008651 |
|
|||
|
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008621 |
|
|||
|
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.007799 |
|
|||
|
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.014923 |
|
|||
|
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.014224 |
|
|||
|
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.014923 |
|
|||
|
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.014224 |
|
|||
|
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.007951 |
|
|||
|
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.007951 |
|
|||
|
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.015140 |
|
|||
|
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.017438 |
|
|||
|
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.010064 |
|
|||
|
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.017064 |
|
|||
|
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009442 |
|
|||
|
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.017820 |
|
|||
|
| 5 2 3 1 | 11 2 1 2 | 67 17 | 26559 | 0.007712 |
|
|||
|
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.015140 |
|
|||
|
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.010064 |
|
|||
|
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.014142 |
|
|||
|
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.010826 |
|
|||
|
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.008651 |
|
|||
|
| 3 1 5 2 | 15 11 1 1 | 99 56 | 31037 | -0.008611 |
|
|||
|
| 3 1 5 2 | 13 12 1 1 | 97 57 | 31149 | -0.007613 |
|
|||
|
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.014142 |
|
|||
|
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.010826 |
|
|||
|
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.008651 |
|
|||
|
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008621 |
|
|||
|
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.007799 |
|
|||
|
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.008100 |
|
|||
|
| 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | -0.008845 |
|
|||
|
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.008724 |
|
|||
|
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.026395 |
|
|||
|
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.014739 |
|
|||
|
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.015055 |
|
|||
|
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.007740 |
|
|||
|
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.032922 |
|
|||
|
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.019282 |
|
|||
|
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.011605 |
|
|||
|
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.016418 |
|
|||
|
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.018882 |
|
|||
|
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.011622 |
|
|||
|
| 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.007581 |
|
|||
|
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.030255 |
|
|||
|
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.011034 |
|
|||
|
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.023492 |
|
|||
|
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.008922 |
|
|||
|
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.013508 |
|
|||
|
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.032669 |
|
|||
|
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.019860 |
|
|||
|
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.015567 |
|
|||
|
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.007740 |
|
|||
|
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010273 |
|
|||
|
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.008100 |
|
|||
|
| 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | 0.008845 |
|
|||
|
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.008724 |
|
|||
|
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.032669 |
|
|||
|
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.019860 |
|
|||
|
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.015567 |
|
|||
|
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.007740 |
|
|||
|
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010273 |
|
|||
|
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.032922 |
|
|||
|
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.019282 |
|
|||
|
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.011605 |
|
|||
|
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.016418 |
|
|||
|
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.018882 |
|
|||
|
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | 0.011622 |
|
|||
|
| 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | -0.007581 |
|
|||
|
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.030255 |
|
|||
|
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.011034 |
|
|||
|
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.023492 |
|
|||
|
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.008922 |
|
|||
|
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.026395 |
|
|||
|
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.014739 |
|
|||
|
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.015055 |
|
|||
|
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.007740 |
|
|||
|
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.013508 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9920
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196470
|
|||
|
|
|||
|
Printed all double excitations greater than 0.007482
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.3904 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2884 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7116 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4972
|
|||
|
|
|||
|
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 | | 0.647213 |
|
|||
|
| 6 3 | 2 1 | 42 | | -0.235683 |
|
|||
|
| 7 2 | 1 1 | 25 | | 0.647213 |
|
|||
|
| 7 2 | 2 1 | 26 | | -0.235683 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.054921 |
|
|||
|
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.054921 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9772
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195232
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043412
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.821975
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.821975 22.367069
|
|||
|
|
|||
|
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 -107.284148974533593
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.3671 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 | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 41 | | -0.645346 |
|
|||
|
| 6 3 | 2 1 | 42 | | 0.252169 |
|
|||
|
| 7 2 | 1 1 | 25 | | 0.645346 |
|
|||
|
| 7 2 | 2 1 | 26 | | -0.252169 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.009444 |
|
|||
|
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.008100 |
|
|||
|
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | -0.008724 |
|
|||
|
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.011605 |
|
|||
|
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.007740 |
|
|||
|
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.009706 |
|
|||
|
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.007740 |
|
|||
|
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.008922 |
|
|||
|
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.008100 |
|
|||
|
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | 0.008724 |
|
|||
|
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.011605 |
|
|||
|
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.009706 |
|
|||
|
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.007740 |
|
|||
|
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.007740 |
|
|||
|
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.008922 |
|
|||
|
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.009444 |
|
|||
|
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.014923 |
|
|||
|
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.014224 |
|
|||
|
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.014923 |
|
|||
|
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.014224 |
|
|||
|
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.007951 |
|
|||
|
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.007951 |
|
|||
|
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.017438 |
|
|||
|
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.017064 |
|
|||
|
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009442 |
|
|||
|
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.017820 |
|
|||
|
| 5 3 2 1 | 19 2 1 2 | 67 17 | 13791 | -0.007712 |
|
|||
|
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.015140 |
|
|||
|
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.015140 |
|
|||
|
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.010064 |
|
|||
|
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.010064 |
|
|||
|
| 6 4 1 2 | 1 4 1 1 | 1 49 | 17373 | 0.008611 |
|
|||
|
| 2 4 5 2 | 14 4 2 1 | 113 49 | 17485 | 0.007613 |
|
|||
|
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.014142 |
|
|||
|
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.010826 |
|
|||
|
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.014142 |
|
|||
|
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.010826 |
|
|||
|
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.008651 |
|
|||
|
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.008651 |
|
|||
|
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008621 |
|
|||
|
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.007799 |
|
|||
|
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.014923 |
|
|||
|
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.014224 |
|
|||
|
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.014923 |
|
|||
|
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.014224 |
|
|||
|
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.007951 |
|
|||
|
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.007951 |
|
|||
|
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.015140 |
|
|||
|
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.017438 |
|
|||
|
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.010064 |
|
|||
|
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.017064 |
|
|||
|
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009442 |
|
|||
|
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.017820 |
|
|||
|
| 5 2 3 1 | 11 2 1 2 | 67 17 | 26559 | 0.007712 |
|
|||
|
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.015140 |
|
|||
|
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.010064 |
|
|||
|
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.014142 |
|
|||
|
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.010826 |
|
|||
|
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.008651 |
|
|||
|
| 3 1 5 2 | 15 11 1 1 | 99 56 | 31037 | -0.008611 |
|
|||
|
| 3 1 5 2 | 13 12 1 1 | 97 57 | 31149 | -0.007613 |
|
|||
|
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.014142 |
|
|||
|
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.010826 |
|
|||
|
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.008651 |
|
|||
|
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008621 |
|
|||
|
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.007799 |
|
|||
|
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.008100 |
|
|||
|
| 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | -0.008845 |
|
|||
|
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.008724 |
|
|||
|
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.026395 |
|
|||
|
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.014739 |
|
|||
|
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.015055 |
|
|||
|
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.007740 |
|
|||
|
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.032922 |
|
|||
|
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.019282 |
|
|||
|
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.011605 |
|
|||
|
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.016418 |
|
|||
|
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.018882 |
|
|||
|
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.011622 |
|
|||
|
| 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.007581 |
|
|||
|
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.030255 |
|
|||
|
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.011034 |
|
|||
|
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.023492 |
|
|||
|
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.008922 |
|
|||
|
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.013508 |
|
|||
|
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.032669 |
|
|||
|
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.019860 |
|
|||
|
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.015567 |
|
|||
|
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.007740 |
|
|||
|
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010273 |
|
|||
|
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.008100 |
|
|||
|
| 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | 0.008845 |
|
|||
|
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.008724 |
|
|||
|
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.032669 |
|
|||
|
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.019860 |
|
|||
|
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.015567 |
|
|||
|
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.007740 |
|
|||
|
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010273 |
|
|||
|
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.032922 |
|
|||
|
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.019282 |
|
|||
|
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.011605 |
|
|||
|
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.016418 |
|
|||
|
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.018882 |
|
|||
|
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | 0.011622 |
|
|||
|
| 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | -0.007581 |
|
|||
|
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.030255 |
|
|||
|
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.011034 |
|
|||
|
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.023492 |
|
|||
|
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.008922 |
|
|||
|
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.026395 |
|
|||
|
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.014739 |
|
|||
|
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.015055 |
|
|||
|
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.007740 |
|
|||
|
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.013508 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9920
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196470
|
|||
|
|
|||
|
Printed all double excitations greater than 0.007482
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.972920
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7956297878 21.6501878449
|
|||
|
2 0.8180164049 22.2593586842
|
|||
|
3 0.9713959480 26.4330283611
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -107.310493860872924
|
|||
|
@@ 8 2 -107.288107243765296
|
|||
|
@@ 8 3 -107.134727700679079
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.6502 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0178 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2335 % / 0.7488 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0403
|
|||
|
|
|||
|
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 | | 0.633264 |
|
|||
|
| 6 3 | 2 1 | 42 | | -0.287470 |
|
|||
|
| 7 2 | 1 1 | 25 | | 0.633264 |
|
|||
|
| 7 2 | 2 1 | 26 | | -0.287470 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.009422 |
|
|||
|
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.007932 |
|
|||
|
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007264 |
|
|||
|
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.007079 |
|
|||
|
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.005085 |
|
|||
|
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.006105 |
|
|||
|
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.004123 |
|
|||
|
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.008820 |
|
|||
|
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.006264 |
|
|||
|
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004875 |
|
|||
|
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.008768 |
|
|||
|
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.006686 |
|
|||
|
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | 0.004305 |
|
|||
|
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.010053 |
|
|||
|
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004026 |
|
|||
|
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.008693 |
|
|||
|
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.004419 |
|
|||
|
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.004486 |
|
|||
|
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.006525 |
|
|||
|
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004945 |
|
|||
|
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004148 |
|
|||
|
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004025 |
|
|||
|
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.005085 |
|
|||
|
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.006105 |
|
|||
|
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007264 |
|
|||
|
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.007079 |
|
|||
|
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.004123 |
|
|||
|
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.006686 |
|
|||
|
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.008820 |
|
|||
|
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | 0.004305 |
|
|||
|
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.006264 |
|
|||
|
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004875 |
|
|||
|
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.008768 |
|
|||
|
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.006525 |
|
|||
|
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004945 |
|
|||
|
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004148 |
|
|||
|
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.010053 |
|
|||
|
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004026 |
|
|||
|
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.008693 |
|
|||
|
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.004419 |
|
|||
|
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.004486 |
|
|||
|
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004025 |
|
|||
|
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004158 |
|
|||
|
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.005100 |
|
|||
|
| 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | 0.004324 |
|
|||
|
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004314 |
|
|||
|
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.012755 |
|
|||
|
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.007195 |
|
|||
|
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.007208 |
|
|||
|
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.012740 |
|
|||
|
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.015493 |
|
|||
|
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.006270 |
|
|||
|
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.009309 |
|
|||
|
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005813 |
|
|||
|
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.005471 |
|
|||
|
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.007926 |
|
|||
|
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.007553 |
|
|||
|
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.008916 |
|
|||
|
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.005625 |
|
|||
|
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.014385 |
|
|||
|
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.005291 |
|
|||
|
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.011195 |
|
|||
|
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.004624 |
|
|||
|
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.006530 |
|
|||
|
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.015493 |
|
|||
|
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.008738 |
|
|||
|
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.007750 |
|
|||
|
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | -0.004582 |
|
|||
|
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004158 |
|
|||
|
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.005100 |
|
|||
|
| 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | 0.004324 |
|
|||
|
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004314 |
|
|||
|
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.015493 |
|
|||
|
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.008738 |
|
|||
|
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.007750 |
|
|||
|
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.004582 |
|
|||
|
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.012740 |
|
|||
|
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.015493 |
|
|||
|
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.006270 |
|
|||
|
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.009309 |
|
|||
|
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005813 |
|
|||
|
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.005471 |
|
|||
|
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.007926 |
|
|||
|
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.007553 |
|
|||
|
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.008916 |
|
|||
|
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.005625 |
|
|||
|
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.014385 |
|
|||
|
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.005291 |
|
|||
|
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.011195 |
|
|||
|
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.004624 |
|
|||
|
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.009422 |
|
|||
|
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.012755 |
|
|||
|
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.007195 |
|
|||
|
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.007932 |
|
|||
|
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.007208 |
|
|||
|
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.006530 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9865
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199015
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003964
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.2594 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4906 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2851 % / 1.2243 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0779
|
|||
|
|
|||
|
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 | | 0.650388 |
|
|||
|
| 6 3 | 2 1 | 42 | | -0.258471 |
|
|||
|
| 7 2 | 1 1 | 25 | | -0.650388 |
|
|||
|
| 7 2 | 2 1 | 26 | | 0.258471 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.029095 |
|
|||
|
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.029095 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9906
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198485
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024571
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.4330 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1262 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2058 % / 1.6680 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2365
|
|||
|
|
|||
|
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 | | 0.978859 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.029613 |
|
|||
|
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.029613 |
|
|||
|
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.033600 |
|
|||
|
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.033600 |
|
|||
|
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.033170 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9815
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198117
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027377
|
|||
|
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= 0.971396
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.795628 21.650139
|
|||
|
2 0.818015 22.259317
|
|||
|
3 0.971394 26.432980
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -107.134729482373658
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.6501 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0178 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2335 % / 0.7488 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0403
|
|||
|
|
|||
|
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 | | 0.633264 |
|
|||
|
| 6 3 | 2 1 | 42 | | -0.287470 |
|
|||
|
| 7 2 | 1 1 | 25 | | 0.633264 |
|
|||
|
| 7 2 | 2 1 | 26 | | -0.287470 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.009422 |
|
|||
|
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.007932 |
|
|||
|
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007264 |
|
|||
|
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.007079 |
|
|||
|
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.005085 |
|
|||
|
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.006105 |
|
|||
|
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.004123 |
|
|||
|
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.008820 |
|
|||
|
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.006264 |
|
|||
|
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004875 |
|
|||
|
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.008768 |
|
|||
|
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.006686 |
|
|||
|
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | 0.004305 |
|
|||
|
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.010053 |
|
|||
|
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004026 |
|
|||
|
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.008693 |
|
|||
|
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.004419 |
|
|||
|
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.004486 |
|
|||
|
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.006525 |
|
|||
|
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004945 |
|
|||
|
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004148 |
|
|||
|
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004025 |
|
|||
|
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.005085 |
|
|||
|
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.006105 |
|
|||
|
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007264 |
|
|||
|
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.007079 |
|
|||
|
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.004123 |
|
|||
|
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.006686 |
|
|||
|
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.008820 |
|
|||
|
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | 0.004305 |
|
|||
|
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.006264 |
|
|||
|
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004875 |
|
|||
|
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.008768 |
|
|||
|
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.006525 |
|
|||
|
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004945 |
|
|||
|
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004148 |
|
|||
|
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.010053 |
|
|||
|
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004026 |
|
|||
|
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.008693 |
|
|||
|
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.004419 |
|
|||
|
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.004486 |
|
|||
|
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004025 |
|
|||
|
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004158 |
|
|||
|
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.005100 |
|
|||
|
| 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | 0.004324 |
|
|||
|
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004314 |
|
|||
|
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.012755 |
|
|||
|
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.007195 |
|
|||
|
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.007208 |
|
|||
|
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.012740 |
|
|||
|
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.015493 |
|
|||
|
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.006270 |
|
|||
|
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.009309 |
|
|||
|
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005813 |
|
|||
|
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.005471 |
|
|||
|
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.007926 |
|
|||
|
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.007553 |
|
|||
|
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.008916 |
|
|||
|
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.005625 |
|
|||
|
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.014385 |
|
|||
|
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.005291 |
|
|||
|
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.011195 |
|
|||
|
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.004624 |
|
|||
|
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.006530 |
|
|||
|
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.015493 |
|
|||
|
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.008738 |
|
|||
|
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.007750 |
|
|||
|
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | -0.004582 |
|
|||
|
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004158 |
|
|||
|
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.005100 |
|
|||
|
| 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | 0.004324 |
|
|||
|
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004314 |
|
|||
|
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.015493 |
|
|||
|
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.008738 |
|
|||
|
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.007750 |
|
|||
|
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.004582 |
|
|||
|
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.012740 |
|
|||
|
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.015493 |
|
|||
|
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.006270 |
|
|||
|
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.009309 |
|
|||
|
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005813 |
|
|||
|
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.005471 |
|
|||
|
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.007926 |
|
|||
|
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.007553 |
|
|||
|
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.008916 |
|
|||
|
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.005625 |
|
|||
|
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.014385 |
|
|||
|
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.005291 |
|
|||
|
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.011195 |
|
|||
|
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.004624 |
|
|||
|
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.009422 |
|
|||
|
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.012755 |
|
|||
|
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.007195 |
|
|||
|
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.007932 |
|
|||
|
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.007208 |
|
|||
|
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.006530 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9865
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199015
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003964
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.2593 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4906 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2851 % / 1.2243 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0779
|
|||
|
|
|||
|
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 | | 0.650388 |
|
|||
|
| 6 3 | 2 1 | 42 | | -0.258471 |
|
|||
|
| 7 2 | 1 1 | 25 | | -0.650388 |
|
|||
|
| 7 2 | 2 1 | 26 | | 0.258471 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.029095 |
|
|||
|
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.029095 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9906
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198485
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024571
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.4330 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1262 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2058 % / 1.6680 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2365
|
|||
|
|
|||
|
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 | | 0.978859 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.029613 |
|
|||
|
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.029613 |
|
|||
|
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.033600 |
|
|||
|
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.033600 |
|
|||
|
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.033170 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9815
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198117
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027377
|
|||
|
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= 0.818015
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.795653 21.650811
|
|||
|
2 0.818155 22.263123
|
|||
|
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= 0.818155
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.795653 21.650815
|
|||
|
2 0.818155 22.263126
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -107.287968801882172
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.6508 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0274 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2305 % / 0.7420 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0905
|
|||
|
|
|||
|
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 | | 0.633313 |
|
|||
|
| 6 3 | 2 1 | 42 | | -0.287423 |
|
|||
|
| 7 2 | 1 1 | 25 | | 0.633313 |
|
|||
|
| 7 2 | 2 1 | 26 | | -0.287423 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.009318 |
|
|||
|
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.007907 |
|
|||
|
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007243 |
|
|||
|
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.007074 |
|
|||
|
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.005067 |
|
|||
|
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.006100 |
|
|||
|
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.004116 |
|
|||
|
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.008769 |
|
|||
|
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.006213 |
|
|||
|
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004851 |
|
|||
|
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.008747 |
|
|||
|
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.006654 |
|
|||
|
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | 0.004292 |
|
|||
|
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.009907 |
|
|||
|
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004009 |
|
|||
|
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.008651 |
|
|||
|
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.004400 |
|
|||
|
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.004485 |
|
|||
|
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.006501 |
|
|||
|
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004933 |
|
|||
|
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004142 |
|
|||
|
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004010 |
|
|||
|
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.005067 |
|
|||
|
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.006100 |
|
|||
|
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007243 |
|
|||
|
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.007074 |
|
|||
|
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.004116 |
|
|||
|
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.006654 |
|
|||
|
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.008769 |
|
|||
|
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | 0.004292 |
|
|||
|
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.006213 |
|
|||
|
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004851 |
|
|||
|
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.008747 |
|
|||
|
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.006501 |
|
|||
|
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004933 |
|
|||
|
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004142 |
|
|||
|
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.009907 |
|
|||
|
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004009 |
|
|||
|
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.008651 |
|
|||
|
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.004400 |
|
|||
|
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.004485 |
|
|||
|
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004010 |
|
|||
|
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004147 |
|
|||
|
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.005086 |
|
|||
|
| 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | 0.004314 |
|
|||
|
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004310 |
|
|||
|
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.012631 |
|
|||
|
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.007172 |
|
|||
|
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.007187 |
|
|||
|
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.012551 |
|
|||
|
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.015305 |
|
|||
|
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.006186 |
|
|||
|
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.009201 |
|
|||
|
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005785 |
|
|||
|
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.005444 |
|
|||
|
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.007890 |
|
|||
|
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.007524 |
|
|||
|
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.008888 |
|
|||
|
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.005617 |
|
|||
|
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.014208 |
|
|||
|
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.005253 |
|
|||
|
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.011147 |
|
|||
|
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.004609 |
|
|||
|
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.006525 |
|
|||
|
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.015360 |
|
|||
|
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.008712 |
|
|||
|
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.007730 |
|
|||
|
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | -0.004582 |
|
|||
|
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004147 |
|
|||
|
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.005086 |
|
|||
|
| 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | 0.004314 |
|
|||
|
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004310 |
|
|||
|
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.015360 |
|
|||
|
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.008712 |
|
|||
|
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.007730 |
|
|||
|
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.004582 |
|
|||
|
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.012551 |
|
|||
|
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.015305 |
|
|||
|
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.006186 |
|
|||
|
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.009201 |
|
|||
|
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005785 |
|
|||
|
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.005444 |
|
|||
|
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.007890 |
|
|||
|
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.007524 |
|
|||
|
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.008888 |
|
|||
|
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.005617 |
|
|||
|
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.014208 |
|
|||
|
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.005253 |
|
|||
|
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.011147 |
|
|||
|
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.004609 |
|
|||
|
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.009318 |
|
|||
|
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.012631 |
|
|||
|
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.007172 |
|
|||
|
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.007907 |
|
|||
|
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.007187 |
|
|||
|
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.006525 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9865
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199025
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003945
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.2631 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5088 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2814 % / 1.2098 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1278
|
|||
|
|
|||
|
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 | | 0.650482 |
|
|||
|
| 6 3 | 2 1 | 42 | | -0.258412 |
|
|||
|
| 7 2 | 1 1 | 25 | | -0.650482 |
|
|||
|
| 7 2 | 2 1 | 26 | | 0.258412 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.028750 |
|
|||
|
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.028750 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9907
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198503
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024423
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.795653
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.795659 21.650985
|
|||
|
|
|||
|
Converged root to diff. -0.000006 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -107.310464575270416
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.6510 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0286 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2302 % / 0.7412 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0967
|
|||
|
|
|||
|
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 | | 0.633321 |
|
|||
|
| 6 3 | 2 1 | 42 | | -0.287413 |
|
|||
|
| 7 2 | 1 1 | 25 | | 0.633321 |
|
|||
|
| 7 2 | 2 1 | 26 | | -0.287413 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.009305 |
|
|||
|
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.007900 |
|
|||
|
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007239 |
|
|||
|
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.007073 |
|
|||
|
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.005064 |
|
|||
|
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.006099 |
|
|||
|
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.004116 |
|
|||
|
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.008764 |
|
|||
|
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.006209 |
|
|||
|
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004849 |
|
|||
|
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.008745 |
|
|||
|
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.006651 |
|
|||
|
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | 0.004291 |
|
|||
|
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.009895 |
|
|||
|
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004008 |
|
|||
|
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.008645 |
|
|||
|
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.004399 |
|
|||
|
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.004484 |
|
|||
|
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.006498 |
|
|||
|
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004932 |
|
|||
|
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004142 |
|
|||
|
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004008 |
|
|||
|
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.005064 |
|
|||
|
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.006099 |
|
|||
|
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007239 |
|
|||
|
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.007073 |
|
|||
|
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.004116 |
|
|||
|
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.006651 |
|
|||
|
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.008764 |
|
|||
|
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | 0.004291 |
|
|||
|
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.006209 |
|
|||
|
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004849 |
|
|||
|
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.008745 |
|
|||
|
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.006498 |
|
|||
|
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004932 |
|
|||
|
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004142 |
|
|||
|
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.009895 |
|
|||
|
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004008 |
|
|||
|
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.008645 |
|
|||
|
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.004399 |
|
|||
|
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.004484 |
|
|||
|
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004008 |
|
|||
|
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004146 |
|
|||
|
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.005081 |
|
|||
|
| 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | 0.004310 |
|
|||
|
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004309 |
|
|||
|
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.012614 |
|
|||
|
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.007167 |
|
|||
|
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.007182 |
|
|||
|
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.012534 |
|
|||
|
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.015287 |
|
|||
|
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.006178 |
|
|||
|
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.009191 |
|
|||
|
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005783 |
|
|||
|
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.005439 |
|
|||
|
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.007884 |
|
|||
|
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.007519 |
|
|||
|
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.008883 |
|
|||
|
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.005616 |
|
|||
|
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.014193 |
|
|||
|
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.005248 |
|
|||
|
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.011141 |
|
|||
|
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.004607 |
|
|||
|
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.006524 |
|
|||
|
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.015342 |
|
|||
|
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.008707 |
|
|||
|
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.007725 |
|
|||
|
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | -0.004582 |
|
|||
|
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004146 |
|
|||
|
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.005081 |
|
|||
|
| 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | 0.004310 |
|
|||
|
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004309 |
|
|||
|
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.015342 |
|
|||
|
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.008707 |
|
|||
|
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.007725 |
|
|||
|
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.004582 |
|
|||
|
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.012534 |
|
|||
|
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.015287 |
|
|||
|
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.006178 |
|
|||
|
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.009191 |
|
|||
|
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005783 |
|
|||
|
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.005439 |
|
|||
|
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.007884 |
|
|||
|
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.007519 |
|
|||
|
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.008883 |
|
|||
|
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.005616 |
|
|||
|
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.014193 |
|
|||
|
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.005248 |
|
|||
|
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.011141 |
|
|||
|
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.004607 |
|
|||
|
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.009305 |
|
|||
|
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.012614 |
|
|||
|
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.007167 |
|
|||
|
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.007900 |
|
|||
|
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.007182 |
|
|||
|
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.006524 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9865
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199026
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003942
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -107.6623185511
|
|||
|
Total MP2 energy: -108.0834901693
|
|||
|
Total CC2 energy: -108.0848946934
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.6260387 | 17.03538 | 137399.605 | 96.45 |
|
|||
|
| ^1Ag | 2 | 0.6437383 | 17.51701 | 141284.229 | 96.22 |
|
|||
|
| ^1Ag | 3 | 0.7303506 | 19.87385 | 160293.437 | 95.68 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.5622411 | 15.29936 | 123397.660 | 99.34 |
|
|||
|
| ^3Ag | 2 | 0.6265906 | 17.05040 | 137520.744 | 98.55 |
|
|||
|
| ^3Ag | 3 | 0.7180654 | 19.53955 | 157597.140 | 98.58 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.6140931 | 16.71032 | 134777.862 | 96.54 |
|
|||
|
| ^1B3u | 2 | 0.6314382 | 17.18231 | 138584.655 | 96.10 |
|
|||
|
| ^1B3u | 3 | 0.8601691 | 23.40639 | 188785.301 | 96.64 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.5372308 | 14.61879 | 117908.538 | 99.25 |
|
|||
|
| ^3B3u | 2 | 0.6222268 | 16.93165 | 136562.986 | 98.77 |
|
|||
|
| ^3B3u | 3 | 0.8486550 | 23.09308 | 186258.241 | 98.86 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.6140931 | 16.71032 | 134777.862 | 96.54 |
|
|||
|
| ^1B2u | 2 | 0.6314382 | 17.18231 | 138584.655 | 96.10 |
|
|||
|
| ^1B2u | 3 | 0.8601691 | 23.40639 | 188785.301 | 96.64 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.5372308 | 14.61879 | 117908.538 | 99.25 |
|
|||
|
| ^3B2u | 2 | 0.6222268 | 16.93165 | 136562.986 | 98.77 |
|
|||
|
| ^3B2u | 3 | 0.8486550 | 23.09308 | 186258.241 | 98.86 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.8700371 | 23.67491 | 190951.076 | 96.72 |
|
|||
|
| ^1B1g | 2 | 0.8745374 | 23.79737 | 191938.765 | 96.77 |
|
|||
|
| ^1B1g | 3 | 1.0125805 | 27.55372 | 222235.735 | 96.44 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.8617150 | 23.44846 | 189124.577 | 98.94 |
|
|||
|
| ^3B1g | 2 | 0.8755883 | 23.82597 | 192169.409 | 98.86 |
|
|||
|
| ^3B1g | 3 | 0.9975765 | 27.14544 | 218942.742 | 98.97 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.6012803 | 16.36167 | 131965.764 | 96.47 |
|
|||
|
| ^1B1u | 2 | 0.6341923 | 17.25725 | 139189.131 | 95.60 |
|
|||
|
| ^1B1u | 3 | 0.7115689 | 19.36278 | 156171.326 | 96.06 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.5579613 | 15.18290 | 122458.358 | 99.34 |
|
|||
|
| ^3B1u | 2 | 0.6297662 | 17.13681 | 138217.704 | 98.61 |
|
|||
|
| ^3B1u | 3 | 0.7033406 | 19.13887 | 154365.415 | 98.69 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.5923489 | 16.11863 | 130005.556 | 96.33 |
|
|||
|
| ^1B2g | 2 | 0.6217744 | 16.91934 | 136463.703 | 96.58 |
|
|||
|
| ^1B2g | 3 | 0.8893831 | 24.20135 | 195197.030 | 96.18 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.5575321 | 15.17122 | 122364.153 | 99.13 |
|
|||
|
| ^3B2g | 2 | 0.6088840 | 16.56858 | 133634.599 | 98.96 |
|
|||
|
| ^3B2g | 3 | 0.8793763 | 23.92905 | 193000.783 | 98.71 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.5923489 | 16.11863 | 130005.556 | 96.33 |
|
|||
|
| ^1B3g | 2 | 0.6217744 | 16.91934 | 136463.703 | 96.58 |
|
|||
|
| ^1B3g | 3 | 0.8893831 | 24.20135 | 195197.030 | 96.18 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.5575321 | 15.17122 | 122364.153 | 99.13 |
|
|||
|
| ^3B3g | 2 | 0.6088840 | 16.56858 | 133634.599 | 98.96 |
|
|||
|
| ^3B3g | 3 | 0.8793763 | 23.92905 | 193000.783 | 98.71 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.8269996 | 22.50381 | 181505.440 | 97.51 |
|
|||
|
| ^1Au | 2 | 0.8311885 | 22.61779 | 182424.794 | 97.24 |
|
|||
|
| ^1Au | 3 | 0.9899736 | 26.93855 | 217274.091 | 96.90 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.7999372 | 21.76740 | 175565.920 | 99.27 |
|
|||
|
| ^3Au | 2 | 0.8274778 | 22.51682 | 181610.386 | 99.08 |
|
|||
|
| ^3Au | 3 | 0.9794006 | 26.65085 | 214953.588 | 99.12 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -107.4588560252
|
|||
|
2 ^1Ag -107.4411563762
|
|||
|
3 ^1Ag -107.3545440474
|
|||
|
1 ^3Ag -107.5226535815
|
|||
|
2 ^3Ag -107.4583040730
|
|||
|
3 ^3Ag -107.3668292803
|
|||
|
1 ^1B3u -107.4708015640
|
|||
|
2 ^1B3u -107.4534565393
|
|||
|
3 ^1B3u -107.2247255629
|
|||
|
1 ^3B3u -107.5476638621
|
|||
|
2 ^3B3u -107.4626679410
|
|||
|
3 ^3B3u -107.2362396940
|
|||
|
1 ^1B2u -107.4708015640
|
|||
|
2 ^1B2u -107.4534565393
|
|||
|
3 ^1B2u -107.2247255629
|
|||
|
1 ^3B2u -107.5476638621
|
|||
|
2 ^3B2u -107.4626679410
|
|||
|
3 ^3B2u -107.2362396940
|
|||
|
1 ^1B1g -107.2148575678
|
|||
|
2 ^1B1g -107.2103573235
|
|||
|
3 ^1B1g -107.0723141706
|
|||
|
1 ^3B1g -107.2231797103
|
|||
|
2 ^3B1g -107.2093064342
|
|||
|
3 ^3B1g -107.0873181498
|
|||
|
1 ^1B1u -107.4836144234
|
|||
|
2 ^1B1u -107.4507023453
|
|||
|
3 ^1B1u -107.3733257677
|
|||
|
1 ^3B1u -107.5269333529
|
|||
|
2 ^3B1u -107.4551284917
|
|||
|
3 ^3B1u -107.3815541033
|
|||
|
1 ^1B2g -107.4925457896
|
|||
|
2 ^1B2g -107.4631203061
|
|||
|
3 ^1B2g -107.1955115749
|
|||
|
1 ^3B2g -107.5273625821
|
|||
|
2 ^3B2g -107.4760106556
|
|||
|
3 ^3B2g -107.2055184145
|
|||
|
1 ^1B3g -107.4925457896
|
|||
|
2 ^1B3g -107.4631203061
|
|||
|
3 ^1B3g -107.1955115749
|
|||
|
1 ^3B3g -107.5273625821
|
|||
|
2 ^3B3g -107.4760106556
|
|||
|
3 ^3B3g -107.2055184145
|
|||
|
1 ^1Au -107.2578950512
|
|||
|
2 ^1Au -107.2537061636
|
|||
|
3 ^1Au -107.0949210855
|
|||
|
1 ^3Au -107.2849574946
|
|||
|
2 ^3Au -107.2574168839
|
|||
|
3 ^3Au -107.1054940754
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -107.6623185511
|
|||
|
Total RSTAR energy: -108.0848946934
|
|||
|
Total CCSD energy: -108.0952304754
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.6277827 | 17.08284 | 137782.375 | 95.92 |
|
|||
|
| ^1Ag | 2 | 0.6450392 | 17.55241 | 141569.742 | 95.61 |
|
|||
|
| ^1Ag | 3 | 0.7334801 | 19.95901 | 160980.279 | 95.27 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.5610181 | 15.26608 | 123129.250 | 99.22 |
|
|||
|
| ^3Ag | 2 | 0.6296708 | 17.13421 | 138196.764 | 98.51 |
|
|||
|
| ^3Ag | 3 | 0.7209586 | 19.61828 | 158232.122 | 98.55 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.6119427 | 16.65181 | 134305.888 | 95.54 |
|
|||
|
| ^1B3u | 2 | 0.6323426 | 17.20692 | 138783.147 | 95.60 |
|
|||
|
| ^1B3u | 3 | 0.8588423 | 23.37029 | 188494.093 | 96.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.5355673 | 14.57353 | 117543.442 | 99.09 |
|
|||
|
| ^3B3u | 2 | 0.6218470 | 16.92132 | 136479.640 | 98.66 |
|
|||
|
| ^3B3u | 3 | 0.8473672 | 23.05803 | 185975.592 | 98.75 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.6119427 | 16.65181 | 134305.888 | 95.54 |
|
|||
|
| ^1B2u | 2 | 0.6323426 | 17.20692 | 138783.147 | 95.60 |
|
|||
|
| ^1B2u | 3 | 0.8588423 | 23.37029 | 188494.093 | 96.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.5355673 | 14.57353 | 117543.442 | 99.09 |
|
|||
|
| ^3B2u | 2 | 0.6218470 | 16.92132 | 136479.640 | 98.66 |
|
|||
|
| ^3B2u | 3 | 0.8473672 | 23.05803 | 185975.592 | 98.75 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.8677861 | 23.61366 | 190457.030 | 96.17 |
|
|||
|
| ^1B1g | 2 | 0.8717336 | 23.72108 | 191323.408 | 96.13 |
|
|||
|
| ^1B1g | 3 | 1.0054790 | 27.36048 | 220677.131 | 94.65 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.8589269 | 23.37259 | 188512.663 | 98.81 |
|
|||
|
| ^3B1g | 2 | 0.8728460 | 23.75135 | 191567.546 | 98.73 |
|
|||
|
| ^3B1g | 3 | 0.9923624 | 27.00355 | 217798.367 | 98.70 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.6002205 | 16.33283 | 131733.176 | 95.56 |
|
|||
|
| ^1B1u | 2 | 0.6374630 | 17.34625 | 139906.960 | 95.17 |
|
|||
|
| ^1B1u | 3 | 0.7140526 | 19.43036 | 156716.427 | 95.48 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.5566146 | 15.14625 | 122162.772 | 99.22 |
|
|||
|
| ^3B1u | 2 | 0.6320158 | 17.19802 | 138711.431 | 98.58 |
|
|||
|
| ^3B1u | 3 | 0.7061029 | 19.21404 | 154971.675 | 98.60 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.5906253 | 16.07173 | 129627.275 | 95.43 |
|
|||
|
| ^1B2g | 2 | 0.6220515 | 16.92688 | 136524.523 | 95.95 |
|
|||
|
| ^1B2g | 3 | 0.8906064 | 24.23463 | 195465.518 | 95.69 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.5561331 | 15.13315 | 122057.108 | 99.00 |
|
|||
|
| ^3B2g | 2 | 0.6076845 | 16.53594 | 133371.323 | 98.79 |
|
|||
|
| ^3B2g | 3 | 0.8807567 | 23.96661 | 193303.741 | 98.67 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.5906253 | 16.07173 | 129627.275 | 95.43 |
|
|||
|
| ^1B3g | 2 | 0.6220515 | 16.92688 | 136524.523 | 95.95 |
|
|||
|
| ^1B3g | 3 | 0.8906064 | 24.23463 | 195465.518 | 95.69 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.5561331 | 15.13315 | 122057.108 | 99.00 |
|
|||
|
| ^3B3g | 2 | 0.6076845 | 16.53594 | 133371.323 | 98.79 |
|
|||
|
| ^3B3g | 3 | 0.8807567 | 23.96661 | 193303.741 | 98.67 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.8247510 | 22.44262 | 181011.918 | 97.11 |
|
|||
|
| ^1Au | 2 | 0.8264179 | 22.48797 | 181377.755 | 96.25 |
|
|||
|
| ^1Au | 3 | 0.9846754 | 26.79438 | 216111.269 | 95.55 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.7972400 | 21.69400 | 174973.945 | 99.21 |
|
|||
|
| ^3Au | 2 | 0.8218682 | 22.36417 | 180379.218 | 98.83 |
|
|||
|
| ^3Au | 3 | 0.9729204 | 26.47451 | 213531.345 | 98.69 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -107.4674477762
|
|||
|
2 ^1Ag -107.4501912632
|
|||
|
3 ^1Ag -107.3617503480
|
|||
|
1 ^3Ag -107.5342123277
|
|||
|
2 ^3Ag -107.4655596823
|
|||
|
3 ^3Ag -107.3742718710
|
|||
|
1 ^1B3u -107.4832878185
|
|||
|
2 ^1B3u -107.4628879249
|
|||
|
3 ^1B3u -107.2363881846
|
|||
|
1 ^3B3u -107.5596631441
|
|||
|
2 ^3B3u -107.4733834762
|
|||
|
3 ^3B3u -107.2478633219
|
|||
|
1 ^1B2u -107.4832878185
|
|||
|
2 ^1B2u -107.4628879249
|
|||
|
3 ^1B2u -107.2363881846
|
|||
|
1 ^3B2u -107.5596631441
|
|||
|
2 ^3B2u -107.4733834762
|
|||
|
3 ^3B2u -107.2478633219
|
|||
|
1 ^1B1g -107.2274443873
|
|||
|
2 ^1B1g -107.2234968787
|
|||
|
3 ^1B1g -107.0897514757
|
|||
|
1 ^3B1g -107.2363035764
|
|||
|
2 ^3B1g -107.2223845024
|
|||
|
3 ^3B1g -107.1028680893
|
|||
|
1 ^1B1u -107.4950099545
|
|||
|
2 ^1B1u -107.4577674575
|
|||
|
3 ^1B1u -107.3811778877
|
|||
|
1 ^3B1u -107.5386159250
|
|||
|
2 ^3B1u -107.4632146853
|
|||
|
3 ^3B1u -107.3891275651
|
|||
|
1 ^1B2g -107.5046051469
|
|||
|
2 ^1B2g -107.4731789726
|
|||
|
3 ^1B2g -107.2046240363
|
|||
|
1 ^3B2g -107.5390973650
|
|||
|
2 ^3B2g -107.4875460099
|
|||
|
3 ^3B2g -107.2144738167
|
|||
|
1 ^1B3g -107.5046051469
|
|||
|
2 ^1B3g -107.4731789726
|
|||
|
3 ^1B3g -107.2046240363
|
|||
|
1 ^3B3g -107.5390973650
|
|||
|
2 ^3B3g -107.4875460099
|
|||
|
3 ^3B3g -107.2144738167
|
|||
|
1 ^1Au -107.2704794842
|
|||
|
2 ^1Au -107.2688126086
|
|||
|
3 ^1Au -107.1105550741
|
|||
|
1 ^3Au -107.2979905145
|
|||
|
2 ^3Au -107.2733622799
|
|||
|
3 ^3Au -107.1223100715
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -107.6623185511
|
|||
|
Total RSTAR energy: -108.0952304754
|
|||
|
Total CC3 energy: -108.1061236487
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.6262985 | 17.04245 | 137456.637 | 94.95 |
|
|||
|
| ^1Ag | 2 | 0.6416324 | 17.45971 | 140822.028 | 94.44 |
|
|||
|
| ^1Ag | 3 | 0.7303471 | 19.87375 | 160292.649 | 93.95 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.5603210 | 15.24711 | 122976.240 | 99.05 |
|
|||
|
| ^3Ag | 2 | 0.6274774 | 17.07453 | 137715.361 | 98.07 |
|
|||
|
| ^3Ag | 3 | 0.7183223 | 19.54655 | 157653.530 | 98.11 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.6107728 | 16.61997 | 134049.132 | 94.55 |
|
|||
|
| ^1B3u | 2 | 0.6299493 | 17.14179 | 138257.900 | 94.43 |
|
|||
|
| ^1B3u | 3 | 0.8541451 | 23.24247 | 187463.183 | 94.84 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.5356263 | 14.57513 | 117556.382 | 98.91 |
|
|||
|
| ^3B3u | 2 | 0.6199506 | 16.86971 | 136063.424 | 98.29 |
|
|||
|
| ^3B3u | 3 | 0.8435256 | 22.95350 | 185132.469 | 98.35 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.6107728 | 16.61997 | 134049.132 | 94.55 |
|
|||
|
| ^1B2u | 2 | 0.6299493 | 17.14179 | 138257.900 | 94.43 |
|
|||
|
| ^1B2u | 3 | 0.8541451 | 23.24247 | 187463.183 | 94.84 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.5356263 | 14.57513 | 117556.382 | 98.91 |
|
|||
|
| ^3B2u | 2 | 0.6199506 | 16.86971 | 136063.424 | 98.29 |
|
|||
|
| ^3B2u | 3 | 0.8435256 | 22.95350 | 185132.469 | 98.35 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.8635105 | 23.49732 | 189518.647 | 95.07 |
|
|||
|
| ^1B1g | 2 | 0.8674172 | 23.60362 | 190376.064 | 94.97 |
|
|||
|
| ^1B1g | 3 | 1.0015060 | 27.25237 | 219805.165 | 91.85 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.8551759 | 23.27052 | 187689.417 | 98.43 |
|
|||
|
| ^3B1g | 2 | 0.8686326 | 23.63670 | 190642.818 | 98.31 |
|
|||
|
| ^3B1g | 3 | 0.9904931 | 26.95269 | 217388.110 | 98.34 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.5984522 | 16.28471 | 131345.069 | 94.61 |
|
|||
|
| ^1B1u | 2 | 0.6346540 | 17.26981 | 139290.445 | 93.82 |
|
|||
|
| ^1B1u | 3 | 0.7123985 | 19.38535 | 156353.387 | 94.29 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.5561289 | 15.13304 | 122056.190 | 99.05 |
|
|||
|
| ^3B1u | 2 | 0.6301115 | 17.14621 | 138293.482 | 98.16 |
|
|||
|
| ^3B1u | 3 | 0.7045647 | 19.17218 | 154634.085 | 98.22 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.5892330 | 16.03384 | 129321.684 | 94.44 |
|
|||
|
| ^1B2g | 2 | 0.6207273 | 16.89085 | 136233.904 | 94.94 |
|
|||
|
| ^1B2g | 3 | 0.8854328 | 24.09385 | 194330.036 | 94.31 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.5549827 | 15.10185 | 121804.626 | 98.78 |
|
|||
|
| ^3B2g | 2 | 0.6070895 | 16.51974 | 133240.736 | 98.50 |
|
|||
|
| ^3B2g | 3 | 0.8764674 | 23.84989 | 192362.357 | 98.20 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.5892330 | 16.03384 | 129321.684 | 94.44 |
|
|||
|
| ^1B3g | 2 | 0.6207273 | 16.89085 | 136233.904 | 94.94 |
|
|||
|
| ^1B3g | 3 | 0.8854328 | 24.09385 | 194330.036 | 94.31 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.5549827 | 15.10185 | 121804.626 | 98.78 |
|
|||
|
| ^3B3g | 2 | 0.6070895 | 16.51974 | 133240.736 | 98.50 |
|
|||
|
| ^3B3g | 3 | 0.8764674 | 23.84989 | 192362.357 | 98.20 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.8219747 | 22.36707 | 180402.587 | 96.50 |
|
|||
|
| ^1Au | 2 | 0.8228334 | 22.39044 | 180591.053 | 95.29 |
|
|||
|
| ^1Au | 3 | 0.9835404 | 26.76350 | 215862.173 | 94.34 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.7956591 | 21.65098 | 174626.980 | 99.03 |
|
|||
|
| ^3Au | 2 | 0.8181548 | 22.26313 | 179564.232 | 98.51 |
|
|||
|
| ^3Au | 3 | 0.9713942 | 26.43298 | 213196.375 | 98.13 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -107.4798251210
|
|||
|
2 ^1Ag -107.4644912728
|
|||
|
3 ^1Ag -107.3757765928
|
|||
|
1 ^3Ag -107.5458026644
|
|||
|
2 ^3Ag -107.4786462906
|
|||
|
3 ^3Ag -107.3878013036
|
|||
|
1 ^1B3u -107.4953508571
|
|||
|
2 ^1B3u -107.4761742996
|
|||
|
3 ^1B3u -107.2519785294
|
|||
|
1 ^3B3u -107.5704973543
|
|||
|
2 ^3B3u -107.4861730677
|
|||
|
3 ^3B3u -107.2625980478
|
|||
|
1 ^1B2u -107.4953508571
|
|||
|
2 ^1B2u -107.4761742996
|
|||
|
3 ^1B2u -107.2519785294
|
|||
|
1 ^3B2u -107.5704973543
|
|||
|
2 ^3B2u -107.4861730677
|
|||
|
3 ^3B2u -107.2625980478
|
|||
|
1 ^1B1g -107.2426131465
|
|||
|
2 ^1B1g -107.2387064696
|
|||
|
3 ^1B1g -107.1046176169
|
|||
|
1 ^3B1g -107.2509477316
|
|||
|
2 ^3B1g -107.2374910489
|
|||
|
3 ^3B1g -107.1156305282
|
|||
|
1 ^1B1u -107.5076714727
|
|||
|
2 ^1B1u -107.4714696775
|
|||
|
3 ^1B1u -107.3937251949
|
|||
|
1 ^3B1u -107.5499947237
|
|||
|
2 ^3B1u -107.4760121750
|
|||
|
3 ^3B1u -107.4015589095
|
|||
|
1 ^1B2g -107.5168906966
|
|||
|
2 ^1B2g -107.4853963036
|
|||
|
3 ^1B2g -107.2206908480
|
|||
|
1 ^3B2g -107.5511409317
|
|||
|
2 ^3B2g -107.4990341816
|
|||
|
3 ^3B2g -107.2296562500
|
|||
|
1 ^1B3g -107.5168906966
|
|||
|
2 ^1B3g -107.4853963036
|
|||
|
3 ^1B3g -107.2206908480
|
|||
|
1 ^3B3g -107.5511409317
|
|||
|
2 ^3B3g -107.4990341816
|
|||
|
3 ^3B3g -107.2296562500
|
|||
|
1 ^1Au -107.2841489745
|
|||
|
2 ^1Au -107.2832902618
|
|||
|
3 ^1Au -107.1225832119
|
|||
|
1 ^3Au -107.3104645753
|
|||
|
2 ^3Au -107.2879688019
|
|||
|
3 ^3Au -107.1347294824
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 66449.691 16667.057
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Fri Jan 24 01:02:54 2020
|
|||
|
Host name : nazare090.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 18 hours 27 minutes 33 seconds
|
|||
|
Total wall time used in DALTON: 4 hours 37 minutes 49 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Fri Jan 24 01:02:54 2020
|
|||
|
Host name : nazare090.cluster
|