8056 lines
316 KiB
Plaintext
8056 lines
316 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Thu Jan 16 08:12:56 2020
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Host name : nazare094.cluster
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|
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
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Compilation information
|
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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Processor | x86_64
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64-bit integers | ON
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MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
|
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
|
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
|||
|
| 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
|
|||
|
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
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Static linking | ON
|
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
|
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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.FREEZE
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5 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3
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3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVDZ
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CO/Scan
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Dalton Run w/o symmetry
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AtomTypes=2 Charge=0 Cartesian
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Charge=1.0 Atoms=1
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H 0.0000000 0.0000000000 0.000
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Charge=17.0 Atoms=1
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Cl 0.00000000 0.0000000000 3.500
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 1.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 1 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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Atomic type no. 2
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--------------------
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Nuclear charge: 17.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 17 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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SYMADD: Requested addition of symmetry
|
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--------------------------------------
|
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Symmetry test threshold: 5.00E-06
|
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@ The molecule is centered at center of mass and rotated
|
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@ so principal axes of inertia are along coordinate axes.
|
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|
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Symmetry class found: C(oo,v)
|
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|
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Symmetry Independent Centres
|
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----------------------------
|
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17 : 0.00000000 0.00000000 0.09804650 Isotope 1
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1 : 0.00000000 0.00000000 -3.40195350 Isotope 1
|
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|
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The following elements were found: X Y
|
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|
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|
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SYMGRP: Point group information
|
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|
-------------------------------
|
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|
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@ Full point group is: C(oo,v)
|
|||
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@ Represented as: C2v
|
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|
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
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|
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* The point group was generated by:
|
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|
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Reflection in the yz-plane
|
|||
|
Reflection in the xz-plane
|
|||
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|
|||
|
* Group multiplication table
|
|||
|
|
|||
|
| E C2z Oxz Oyz
|
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|
-----+--------------------
|
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E | E C2z Oxz Oyz
|
|||
|
C2z | C2z E Oyz Oxz
|
|||
|
Oxz | Oxz Oyz E C2z
|
|||
|
Oyz | Oyz Oxz C2z E
|
|||
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|
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* Character table
|
|||
|
|
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| E C2z Oxz Oyz
|
|||
|
-----+--------------------
|
|||
|
A1 | 1 1 1 1
|
|||
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B1 | 1 -1 1 -1
|
|||
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B2 | 1 -1 -1 1
|
|||
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A2 | 1 1 -1 -1
|
|||
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|
|||
|
* Direct product table
|
|||
|
|
|||
|
| A1 B1 B2 A2
|
|||
|
-----+--------------------
|
|||
|
A1 | A1 B1 B2 A2
|
|||
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B1 | B1 A1 A2 B2
|
|||
|
B2 | B2 A2 A1 B1
|
|||
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A2 | A2 B2 B1 A1
|
|||
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|
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|
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Isotopic Masses
|
|||
|
---------------
|
|||
|
|
|||
|
H 1.007825
|
|||
|
Cl 34.968853
|
|||
|
|
|||
|
Total mass: 35.976678 amu
|
|||
|
Natural abundance: 75.759 %
|
|||
|
|
|||
|
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
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|
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|
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|
Atoms and basis sets
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of atom types : 2
|
|||
|
Total number of atoms: 2
|
|||
|
|
|||
|
Basis set used is "cc-pVDZ" from the basis set library.
|
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|
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|
label atoms charge prim cont basis
|
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----------------------------------------------------------------------
|
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|
H 1 1.0000 7 5 [4s1p|2s1p]
|
|||
|
Cl 1 17.0000 42 19 [12s8p1d|4s3p1d]
|
|||
|
----------------------------------------------------------------------
|
|||
|
total: 2 18.0000 49 24
|
|||
|
----------------------------------------------------------------------
|
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|
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
|
|||
|
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -3.4019534961
|
|||
|
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0980465039
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 2 2 2 0
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 H z 3
|
|||
|
2 Cl z 6
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
3 H x 1
|
|||
|
4 Cl x 4
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
5 H y 2
|
|||
|
6 Cl y 5
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
H Cl
|
|||
|
------ ------
|
|||
|
H : 0.000000
|
|||
|
Cl : 1.852120 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
|
|||
|
between atoms 2 and 1, "Cl " and "H ".
|
|||
|
|
|||
|
Min HX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 3.360345 0.000000 1.000000 0.000000
|
|||
|
IC 3.360345 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 150395.00 MHz ( 5.016637 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 4.857142857143 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 13 5 5 1
|
|||
|
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 H s 1
|
|||
|
2 H s 2
|
|||
|
3 H pz 5
|
|||
|
4 Cl s 6
|
|||
|
5 Cl s 7
|
|||
|
6 Cl s 8
|
|||
|
7 Cl s 9
|
|||
|
8 Cl pz 12
|
|||
|
9 Cl pz 15
|
|||
|
10 Cl pz 18
|
|||
|
11 Cl dxx 19
|
|||
|
12 Cl dyy 22
|
|||
|
13 Cl dzz 24
|
|||
|
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
14 H px 3
|
|||
|
15 Cl px 10
|
|||
|
16 Cl px 13
|
|||
|
17 Cl px 16
|
|||
|
18 Cl dxz 21
|
|||
|
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
19 H py 4
|
|||
|
20 Cl py 11
|
|||
|
21 Cl py 14
|
|||
|
22 Cl py 17
|
|||
|
23 Cl dyz 23
|
|||
|
|
|||
|
|
|||
|
Symmetry A2 ( 4)
|
|||
|
|
|||
|
24 Cl dxy 20
|
|||
|
|
|||
|
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
|||
|
|
|||
|
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| Starting in Integral Section (HERMIT) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***************************************************************************************
|
|||
|
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
|||
|
***************************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*************************************************************************
|
|||
|
****************** Output from HERMIT input processing ******************
|
|||
|
*************************************************************************
|
|||
|
|
|||
|
|
|||
|
Default print level: 1
|
|||
|
|
|||
|
* Nuclear model: Point charge
|
|||
|
|
|||
|
Calculation of one- and two-electron Hamiltonian integrals.
|
|||
|
|
|||
|
The following one-electron property integrals are calculated as requested:
|
|||
|
- overlap integrals
|
|||
|
- dipole length integrals
|
|||
|
- Geometrical derivatives of overlap integrals
|
|||
|
- Geometrical derivatives of one-electron Hamiltonian integrals
|
|||
|
|
|||
|
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
|
|||
|
|
|||
|
************************************************************************
|
|||
|
************************** Output from HERINT **************************
|
|||
|
************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Nuclear contribution to dipole moments
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
au Debye C m (/(10**-30)
|
|||
|
|
|||
|
z -1.73516293 -4.41034397 -14.71132396
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 10804 ( 23.9% )
|
|||
|
HERMIT - Megabytes written: 0.131
|
|||
|
|
|||
|
Total CPU time used in HERMIT: 0.07 seconds
|
|||
|
Total wall time used in HERMIT: 0.04 seconds
|
|||
|
|
|||
|
|
|||
|
.----------------------------------.
|
|||
|
| End of Integral Section (HERMIT) |
|
|||
|
`----------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.--------------------------------------------.
|
|||
|
| Starting in Wave Function Section (SIRIUS) |
|
|||
|
`--------------------------------------------'
|
|||
|
|
|||
|
NCCEXCI for singlet: 3 3 3 3
|
|||
|
NCCEXCI for triplet: 3 3 3 3
|
|||
|
|
|||
|
*** Output from Huckel module :
|
|||
|
|
|||
|
Using EWMO model: T
|
|||
|
Using EHT model: F
|
|||
|
Number of Huckel orbitals each symmetry: 9 3 3 1
|
|||
|
|
|||
|
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
|||
|
which normally is better than Extended Huckel Theory.
|
|||
|
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 1
|
|||
|
-104.884251 -10.683411 -8.072280 -2.396790 -0.650071
|
|||
|
-0.347397 -0.222224 -0.197849 -0.021874
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 2
|
|||
|
-8.072200 -0.506400 -0.055556
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 3
|
|||
|
-8.072200 -0.506400 -0.055556
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 4
|
|||
|
-0.055556
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 16 08:12:56 2020
|
|||
|
Host name : nazare094.cluster
|
|||
|
|
|||
|
Title lines from ".mol" input file:
|
|||
|
CO/Scan
|
|||
|
Dalton Run w/o symmetry
|
|||
|
|
|||
|
Print level on unit LUPRI = 2 is 0
|
|||
|
Print level on unit LUW4 = 2 is 5
|
|||
|
|
|||
|
@ (Integral direct) CC calculation.
|
|||
|
|
|||
|
@ This is a combination run starting with
|
|||
|
@ a restricted, closed shell Hartree-Fock calculation
|
|||
|
|
|||
|
|
|||
|
Initial molecular orbitals are obtained according to
|
|||
|
".MOSTART EWMO " input option
|
|||
|
|
|||
|
Wave function specification
|
|||
|
============================
|
|||
|
|
|||
|
For the specification of the Coupled Cluster: see later.
|
|||
|
|
|||
|
@ Wave function type --- CC ---
|
|||
|
@ Number of closed shell electrons 18
|
|||
|
@ Number of electrons in active shells 0
|
|||
|
@ Total charge of the molecule 0
|
|||
|
|
|||
|
@ Spin multiplicity and 2 M_S 1 0
|
|||
|
@ Total number of symmetries 4 (point group: C2v)
|
|||
|
@ Reference state symmetry 1 (irrep name : A1 )
|
|||
|
|
|||
|
Orbital specifications
|
|||
|
======================
|
|||
|
@ Abelian symmetry species All | 1 2 3 4
|
|||
|
@ | A1 B1 B2 A2
|
|||
|
--- | --- --- --- ---
|
|||
|
@ Total number of orbitals 24 | 13 5 5 1
|
|||
|
@ Number of basis functions 24 | 13 5 5 1
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 9 | 5 2 2 0
|
|||
|
|
|||
|
Maximum number of Fock iterations 0
|
|||
|
Maximum number of DIIS iterations 60
|
|||
|
Maximum number of QC-SCF iterations 60
|
|||
|
Threshold for SCF convergence 1.00D-06
|
|||
|
|
|||
|
|
|||
|
Changes of defaults for CC:
|
|||
|
---------------------------
|
|||
|
|
|||
|
|
|||
|
-Iterative triple excitations included
|
|||
|
|
|||
|
-Implicit frozen core calculation
|
|||
|
-Excitation energies calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***********************************************
|
|||
|
***** DIIS acceleration of SCF iterations *****
|
|||
|
***********************************************
|
|||
|
|
|||
|
C1-DIIS algorithm; max error vectors = 8
|
|||
|
|
|||
|
Automatic occupation of symmetries with 18 electrons.
|
|||
|
|
|||
|
Iter Total energy Error norm Delta(E) SCF occupation
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
|
|||
|
Calculating AOSUPINT
|
|||
|
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
|||
|
Threshold for discarding integrals : 1.00D-12 )
|
|||
|
@ 1 -459.944578427 9.61D-01 -4.60D+02 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.003951
|
|||
|
@ MULPOP H 0.03; Cl -0.03;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -459.995297612 2.04D-01 -5.07D-02 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000234
|
|||
|
@ MULPOP H 0.20; Cl -0.20;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -459.998683552 5.99D-02 -3.39D-03 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.001203
|
|||
|
@ MULPOP H 0.21; Cl -0.21;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -459.999023961 1.08D-02 -3.40D-04 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000944
|
|||
|
@ MULPOP H 0.23; Cl -0.23;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -459.999045127 2.74D-03 -2.12D-05 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000957
|
|||
|
@ MULPOP H 0.24; Cl -0.24;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -459.999046320 5.56D-04 -1.19D-06 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000966
|
|||
|
@ MULPOP H 0.24; Cl -0.24;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -459.999046356 4.68D-05 -3.63D-08 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000967
|
|||
|
@ MULPOP H 0.24; Cl -0.24;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -459.999046356 8.44D-06 -2.40D-10 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000966
|
|||
|
@ MULPOP H 0.24; Cl -0.24;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -459.999046356 7.82D-07 -7.62D-12 5 2 2 0
|
|||
|
|
|||
|
@ *** DIIS converged in 9 iterations !
|
|||
|
@ Converged SCF energy, gradient: -459.999046356190 7.82D-07
|
|||
|
- total time used in SIRFCK : 0.00 seconds
|
|||
|
|
|||
|
|
|||
|
*** SCF orbital energy analysis ***
|
|||
|
|
|||
|
Number of electrons : 18
|
|||
|
Orbital occupations : 5 2 2 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 A1 -104.86266604 -10.57790871 -8.04616688 -1.05683797 -0.50964339
|
|||
|
-0.00299670 0.56142373 0.72523839 0.82821289 0.98942688
|
|||
|
0.99310919 1.86416374 3.13244017
|
|||
|
|
|||
|
2 B1 -8.04271622 -0.46199601 0.75262750 0.95694348 1.47535945
|
|||
|
|
|||
|
|
|||
|
3 B2 -8.04271622 -0.46199601 0.75262750 0.95694348 1.47535945
|
|||
|
|
|||
|
|
|||
|
4 A2 0.98942688
|
|||
|
|
|||
|
E(LUMO) : -0.00299670 au (symmetry 1)
|
|||
|
- E(HOMO) : -0.46199601 au (symmetry 3)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.45899931 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.024 0.006
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -459.999046356190
|
|||
|
@ Nuclear repulsion: 4.857142857143
|
|||
|
@ Electronic energy: -464.856189213333
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000782157
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 16 08:12:56 2020
|
|||
|
Host name : nazare094.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 16Jan20 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (A1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 H :s -0.0000 -0.0002 -0.0001 0.1072 0.5407 0.5837 2.0603
|
|||
|
2 H :s -0.0000 -0.0004 0.0003 -0.0307 -0.0374 0.5035 -2.4327
|
|||
|
3 H :pz 0.0000 -0.0001 -0.0001 0.0105 0.0308 -0.0136 0.0555
|
|||
|
4 Cl :s 1.0000 0.0001 0.0000 -0.0011 -0.0011 0.0046 -0.0012
|
|||
|
5 Cl :s 0.0001 -1.0012 0.0039 -0.0083 -0.0123 0.0233 -0.0101
|
|||
|
6 Cl :s 0.0008 -0.0081 -0.0019 0.9619 -0.1797 -0.1480 0.0203
|
|||
|
7 Cl :s 0.0002 -0.0019 0.0005 0.0200 -0.0169 -0.2336 0.2387
|
|||
|
8 Cl :pz -0.0000 0.0043 1.0001 0.0016 0.0057 -0.0076 0.0247
|
|||
|
9 Cl :pz 0.0000 0.0008 0.0002 -0.0080 -0.7121 0.5848 0.3426
|
|||
|
10 Cl :pz -0.0000 -0.0008 -0.0012 -0.0046 -0.0003 0.2773 -0.4998
|
|||
|
11 Cl :dxx -0.0003 0.0027 0.0003 -0.0015 -0.0100 -0.0028 -0.0491
|
|||
|
12 Cl :dyy -0.0003 0.0027 0.0003 -0.0015 -0.0100 -0.0028 -0.0491
|
|||
|
13 Cl :dzz -0.0003 0.0027 0.0002 0.0036 0.0311 0.0287 0.1328
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13
|
|||
|
1 H :s -0.2501 0.0422 -0.0000 -0.8417 0.0667 -0.0031
|
|||
|
2 H :s 0.3814 -0.5837 -0.0000 0.5096 0.5120 -0.2118
|
|||
|
3 H :pz -0.0915 -0.1560 -0.0000 0.2964 1.0752 -0.0037
|
|||
|
4 Cl :s 0.1446 -0.1084 -0.0000 -0.0385 0.0632 0.0069
|
|||
|
5 Cl :s 0.9327 -0.6953 -0.0000 -0.2598 0.3955 0.6626
|
|||
|
6 Cl :s 2.2563 -1.5942 -0.0000 -0.6697 0.7317 3.7386
|
|||
|
7 Cl :s -3.2955 2.5320 0.0000 0.8516 -1.5163 0.1460
|
|||
|
8 Cl :pz 0.1023 0.1493 0.0000 0.0993 -0.0499 0.0143
|
|||
|
9 Cl :pz 0.9664 1.3215 -0.0000 0.9360 -0.1896 0.0929
|
|||
|
10 Cl :pz -1.0645 -1.7485 -0.0000 -1.0657 0.7220 -0.1978
|
|||
|
11 Cl :dxx 0.2100 -0.0050 -0.5000 -0.2366 0.2509 -1.0423
|
|||
|
12 Cl :dyy 0.2100 -0.0050 0.5000 -0.2366 0.2509 -1.0423
|
|||
|
13 Cl :dzz 0.1390 -0.4136 -0.0000 0.3793 -0.2248 -1.0126
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5
|
|||
|
1 H :px 0.0001 -0.0096 0.0797 -0.2003 0.9851
|
|||
|
2 Cl :px -0.9999 0.0004 -0.1898 -0.0149 0.0315
|
|||
|
3 Cl :px 0.0032 -0.9752 -1.7975 -0.1213 0.2319
|
|||
|
4 Cl :px -0.0012 -0.0276 2.0420 0.1631 -0.3458
|
|||
|
5 Cl :dxz 0.0002 0.0066 -0.0396 0.9678 0.2541
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5
|
|||
|
1 H :py 0.0001 -0.0096 0.0797 -0.2003 0.9851
|
|||
|
2 Cl :py -0.9999 0.0004 -0.1898 -0.0149 0.0315
|
|||
|
3 Cl :py 0.0032 -0.9752 -1.7975 -0.1213 0.2319
|
|||
|
4 Cl :py -0.0012 -0.0276 2.0420 0.1631 -0.3458
|
|||
|
5 Cl :dyz 0.0002 0.0066 -0.0396 0.9678 0.2541
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1
|
|||
|
1 Cl :dxy 1.0000
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.05 seconds
|
|||
|
Total wall time used in SIRIUS : 0.01 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 16 08:12:56 2020
|
|||
|
Host name : nazare094.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
I am freezing!
|
|||
|
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8627
|
|||
|
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5779
|
|||
|
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0462
|
|||
|
Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.0427
|
|||
|
Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.0427
|
|||
|
In total frozen-core per symmetry-class: 3 1 1 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 22
|
|||
|
Number of t2 amplitudes : 529
|
|||
|
Total number of amplitudes in ccsd : 551
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -460.1550957297461082
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -460.1550674178004670
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -460.1562219013902109
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -460.1564331829162029
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -460.1564218148013197
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -460.1564219198762657
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -460.1564218332136420
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -460.1564218485295896
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -460.1564218446173413
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -460.156421844617
|
|||
|
Final 2-norm of the CC vector function: 8.40166194D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -459.9990463562
|
|||
|
|
|||
|
Total MP2 energy: -460.1550957297
|
|||
|
|
|||
|
Total CC2 energy: -460.1564218446
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 551
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 9
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.431
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.303
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3329678764 9.0605168134
|
|||
|
2 0.6517576561 17.7352279908
|
|||
|
3 0.7889723108 21.4690286813
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -459.823453968250362
|
|||
|
@@ 1 2 -459.504664188556717
|
|||
|
@@ 1 3 -459.367449533777972
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0605 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5256 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4744 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2780
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 9 | | 0.977225 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.038806 |
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.077540 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.049386 |
|
|||
|
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.033713 |
|
|||
|
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.033713 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197510
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031461
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.7352 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.8575 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.1425 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.6899
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.916134 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.200920 |
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.130916 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9470
|
|||
|
|
|||
|
Printed all single excitations greater than 0.187465
|
|||
|
|
|||
|
Printed all double excitations greater than 0.069692
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.4690 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.7717 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.2283 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5825
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 10 | | -0.947196 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.085753 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.209264 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.056588 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.059446 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192636
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053771
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1080
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 9
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 10
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1269106341 3.4534140244
|
|||
|
2 0.6050304619 16.4637163570
|
|||
|
3 0.7203377416 19.6013870483
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -460.029511210531780
|
|||
|
@@ 1 2 -459.551391382735744
|
|||
|
@@ 1 3 -459.436084102990719
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.4534 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6717 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0806 % / 0.2478 %
|
|||
|
|
|||
|
||T1||/||T2|| : 17.4236
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 9 | | 0.983886 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.014720 |
|
|||
|
| 1 1 1 1 | 4 1 2 1 | 12 1 | (-) 67 | -0.012841 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | -0.016679 |
|
|||
|
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.014585 |
|
|||
|
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.014585 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199671
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.011460
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4637 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4941 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1036 % / 1.4023 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0874
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.942443 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.054469 |
|
|||
|
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.030051 |
|
|||
|
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.030051 |
|
|||
|
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.030051 |
|
|||
|
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.030051 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9459
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198488
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024543
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.6014 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4004 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1286 % / 0.4709 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.8758
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 10 | | 0.979636 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 1 | 10 1 | (+) 46 | -0.015531 |
|
|||
|
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.018295 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.037636 |
|
|||
|
| 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | 0.016023 |
|
|||
|
| 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | 0.016023 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9809
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199400
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015486
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 465
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.156
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 8
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1366675965 3.7189144783
|
|||
|
2 0.6843833158 18.6230173537
|
|||
|
3 0.8240069742 22.4223703665
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -460.019754248086599
|
|||
|
@@ 2 2 -459.472038528796418
|
|||
|
@@ 2 3 -459.332414870422269
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.7189 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8595 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1405 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2957
|
|||
|
|
|||
|
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 | 7 | | 0.968900 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.172724 |
|
|||
|
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.049683 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194792
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045345
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6230 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7169 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2831 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3276
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 8 | | 0.950773 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.062142 |
|
|||
|
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.062051 |
|
|||
|
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.226949 |
|
|||
|
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.075335 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9843
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191538
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057561
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.4224 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1819 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8181 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8724
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 1 | 9 | | -0.979492 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.069873 |
|
|||
|
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.053307 |
|
|||
|
| 1 1 2 1 | 6 4 1 2 | 12 12 | 177 | 0.035743 |
|
|||
|
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.033659 |
|
|||
|
| 1 1 2 1 | 7 7 1 2 | 13 15 | 223 | 0.035126 |
|
|||
|
| 1 3 2 3 | 5 2 1 1 | 11 21 | 311 | -0.035126 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197162
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033574
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 915
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.606
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 8
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1177528433 3.2042178614
|
|||
|
2 0.6805567214 18.5188904234
|
|||
|
3 0.7837008709 21.3255855037
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -460.038669001295659
|
|||
|
@@ 2 2 -459.475865123189806
|
|||
|
@@ 2 3 -459.372720973720675
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.2042 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8479 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1593 % / 0.9927 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2629
|
|||
|
|
|||
|
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 | 7 | | 0.987151 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.071807 |
|
|||
|
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.024092 |
|
|||
|
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.022186 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9903
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198845
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021467
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5189 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1983 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.8613 % / 1.9404 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8901
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 8 | | 0.966925 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.081671 |
|
|||
|
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.111887 |
|
|||
|
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.035246 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9774
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197178
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033476
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.3256 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0530 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2241 % / 0.7229 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2272
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 1 | 9 | | -0.968907 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.046553 |
|
|||
|
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.029267 |
|
|||
|
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.030806 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9710
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199051
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019463
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 465
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 8
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.178
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 9
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1366675965 3.7189144783
|
|||
|
2 0.6843833158 18.6230173537
|
|||
|
3 0.8240069742 22.4223703665
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -460.019754248086599
|
|||
|
@@ 3 2 -459.472038528796418
|
|||
|
@@ 3 3 -459.332414870422269
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.7189 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8595 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1405 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2957
|
|||
|
|
|||
|
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 | 8 | | 0.968900 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.172724 |
|
|||
|
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.049683 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194792
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045345
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6230 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7169 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2831 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3276
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 9 | | 0.950773 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.226949 |
|
|||
|
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.075335 |
|
|||
|
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.062142 |
|
|||
|
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.062051 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9843
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191538
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057561
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.4224 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1819 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8181 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8724
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 1 | 10 | | -0.979492 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.053307 |
|
|||
|
| 3 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.035743 |
|
|||
|
| 1 1 3 1 | 8 1 1 2 | 15 9 | 135 | -0.035126 |
|
|||
|
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.069873 |
|
|||
|
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.033659 |
|
|||
|
| 3 2 1 2 | 2 1 2 1 | 5 17 | 245 | -0.035126 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197162
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033574
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 915
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 8
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.628
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 9
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1177528433 3.2042178614
|
|||
|
2 0.6805567214 18.5188904234
|
|||
|
3 0.7837008709 21.3255855037
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -460.038669001295659
|
|||
|
@@ 3 2 -459.475865123189806
|
|||
|
@@ 3 3 -459.372720973720675
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.2042 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8479 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1593 % / 0.9927 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2629
|
|||
|
|
|||
|
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 | 8 | | 0.987151 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.071807 |
|
|||
|
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.024092 |
|
|||
|
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.022186 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9903
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198845
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021467
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5189 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1983 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.8613 % / 1.9404 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8901
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 9 | | 0.966925 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.081671 |
|
|||
|
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.111887 |
|
|||
|
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.035246 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9774
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197178
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033476
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.3256 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0530 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2241 % / 0.7229 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2272
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 1 | 10 | | -0.968907 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.029267 |
|
|||
|
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.030806 |
|
|||
|
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.046553 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9710
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199051
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019463
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 409
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.120
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8486497774 23.0929351521
|
|||
|
2 0.8492246149 23.1085772753
|
|||
|
3 0.9169484535 24.9514366684
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.307772067234680
|
|||
|
@@ 4 2 -459.307197229764824
|
|||
|
@@ 4 3 -459.239473391136187
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0929 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4245 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.5755 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9039
|
|||
|
|
|||
|
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 | 6 | | -0.701487 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.701487 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.031706 |
|
|||
|
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.031706 |
|
|||
|
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.031706 |
|
|||
|
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.031706 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9941
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198418
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025104
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.1086 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5038 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4962 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2498
|
|||
|
|
|||
|
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 | 6 | | 0.698218 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.698218 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.098110 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9923
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197488
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031599
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.9514 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.2889 %
|
|||
|
|
|||
|
Double Excitation Contribution : 96.7111 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1844
|
|||
|
|
|||
|
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 | 6 | | 0.068772 |
|
|||
|
| 2 3 | 2 1 | 7 | | -0.108085 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.068772 |
|
|||
|
| 3 2 | 2 1 | 4 | | -0.108085 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.983157 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9997
|
|||
|
|
|||
|
Printed all single excitations greater than 0.036271
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196684
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 810
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.521
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8105838780 22.0571093391
|
|||
|
2 0.8513635174 23.1667797750
|
|||
|
3 0.9169104759 24.9504032455
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.345837966600016
|
|||
|
@@ 4 2 -459.305058327192285
|
|||
|
@@ 4 3 -459.239511368729211
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0571 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5950 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1000 % / 0.3050 %
|
|||
|
|
|||
|
||T1||/||T2|| : 15.6820
|
|||
|
|
|||
|
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 | 6 | | 0.704336 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.704336 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.014759 |
|
|||
|
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.014759 |
|
|||
|
| 1 1 3 2 | 2 6 1 1 | 9 12 | (+) 174 | -0.013795 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9964
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199595
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.012728
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.1668 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2819 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0930 % / 0.6251 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.7579
|
|||
|
|
|||
|
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 | 6 | | -0.704558 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.704558 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.050974 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9977
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199281
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016949
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.9504 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 12.6593 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0127 % / 87.3280 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3807
|
|||
|
|
|||
|
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 | 6 | | -0.134574 |
|
|||
|
| 2 3 | 2 1 | 7 | | 0.212310 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.134574 |
|
|||
|
| 3 2 | 2 1 | 4 | | -0.212310 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.934255 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9996
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.071160
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.186912
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 22
|
|||
|
Number of t2 amplitudes : 529
|
|||
|
Total number of amplitudes in ccsd : 551
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -460.1564218446173413
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -460.1704464281878018
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -460.1765138530704462
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -460.1770696652833408
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -460.1770514355318937
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -460.1770298181538692
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -460.1770381271231258
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -460.1770368813177470
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -460.1770369577276369
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -460.1770369930052880
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -460.1770370158403125
|
|||
|
Iter. 11: Coupled cluster CCSD energy : -460.1770370191876509
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -460.177037019188
|
|||
|
Final 2-norm of the CC vector function: 3.22248588D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -459.9990463562
|
|||
|
|
|||
|
Total RSTAR energy: -460.1564218446
|
|||
|
|
|||
|
Total CCSD energy: -460.1770370192
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 551
|
|||
|
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 0.3316118890 9.0236185211
|
|||
|
2 0.5300307441 14.4228702199
|
|||
|
3 0.6086101505 16.5611246390
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -459.845425130152478
|
|||
|
@@ 1 2 -459.647006275121896
|
|||
|
@@ 1 3 -459.568426868698964
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0236 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.9742 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.0258 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6378
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 9 | | 0.951661 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.201539 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.058293 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.062482 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192846
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053012
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4229 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 42.8102 %
|
|||
|
|
|||
|
Double Excitation Contribution : 57.1898 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8652
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.579558 |
|
|||
|
| 1 1 | 1 2 | 9 | | 0.214200 |
|
|||
|
| 1 1 | 6 2 | 14 | | 0.151745 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.577066 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.151633 |
|
|||
|
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.241427 |
|
|||
|
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.241427 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9367
|
|||
|
|
|||
|
Printed all single excitations greater than 0.130859
|
|||
|
|
|||
|
Printed all double excitations greater than 0.151248
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5611 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 28.3527 %
|
|||
|
|
|||
|
Double Excitation Contribution : 71.6473 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6291
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.447680 |
|
|||
|
| 1 1 | 1 2 | 9 | | -0.152762 |
|
|||
|
| 1 1 | 2 2 | 10 | | 0.167190 |
|
|||
|
| 1 1 | 6 2 | 14 | | -0.107409 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.263568 |
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.513120 |
|
|||
|
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.357791 |
|
|||
|
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.357791 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9231
|
|||
|
|
|||
|
Printed all single excitations greater than 0.106495
|
|||
|
|
|||
|
Printed all double excitations greater than 0.169289
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1080
|
|||
|
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 0.1322872417 3.5997189606
|
|||
|
2 0.5685761417 15.4717438442
|
|||
|
3 0.7200171173 19.5926624161
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -460.044749777466336
|
|||
|
@@ 1 2 -459.608460877494451
|
|||
|
@@ 1 3 -459.457019901907074
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.5997 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5626 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0825 % / 0.3549 %
|
|||
|
|
|||
|
||T1||/||T2|| : 15.0871
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 9 | | 0.983301 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.016486 |
|
|||
|
| 1 1 1 1 | 4 1 2 1 | 12 1 | (-) 67 | -0.015902 |
|
|||
|
| 1 1 1 1 | 6 1 2 1 | 14 1 | (-) 92 | 0.014519 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | -0.015570 |
|
|||
|
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.018153 |
|
|||
|
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.018153 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9841
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199562
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013227
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4717 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1391 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1008 % / 4.7601 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4241
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.938983 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.127682 |
|
|||
|
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.054518 |
|
|||
|
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.051787 |
|
|||
|
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.051787 |
|
|||
|
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.054518 |
|
|||
|
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.051787 |
|
|||
|
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.051787 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9564
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195079
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044095
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.5927 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5249 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1154 % / 1.3597 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1727
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 10 | | 0.973740 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.086672 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198519
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024290
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 465
|
|||
|
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 0.1247232929 3.3938934420
|
|||
|
2 0.5394785566 14.6799582764
|
|||
|
3 0.6907436311 18.7960903366
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -460.052313726327100
|
|||
|
@@ 2 2 -459.637558462598179
|
|||
|
@@ 2 3 -459.486293388081378
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.3939 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.5909 %
|
|||
|
|
|||
|
Double Excitation Contribution : 13.4091 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5412
|
|||
|
|
|||
|
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 | 7 | | 0.924930 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.320360 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9788
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186109
|
|||
|
|
|||
|
Printed all double excitations greater than 0.073237
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6800 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 12.4905 %
|
|||
|
|
|||
|
Double Excitation Contribution : 87.5095 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3778
|
|||
|
|
|||
|
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 | 7 | | 0.309963 |
|
|||
|
| 1 2 | 2 1 | 8 | | -0.108524 |
|
|||
|
| 1 2 | 6 1 | 12 | | 0.120141 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.896285 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9621
|
|||
|
|
|||
|
Printed all single excitations greater than 0.070684
|
|||
|
|
|||
|
Printed all double excitations greater than 0.187093
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7961 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 85.4737 %
|
|||
|
|
|||
|
Double Excitation Contribution : 14.5263 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.4257
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 8 | | 0.917701 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.201183 |
|
|||
|
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.128367 |
|
|||
|
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.222591 |
|
|||
|
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.092752 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9784
|
|||
|
|
|||
|
Printed all single excitations greater than 0.184904
|
|||
|
|
|||
|
Printed all double excitations greater than 0.076227
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 915
|
|||
|
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 0.1117437839 3.0407030370
|
|||
|
2 0.4870818657 13.2541717902
|
|||
|
3 0.6869594928 18.6931186943
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -460.065293235278830
|
|||
|
@@ 2 2 -459.689955153451876
|
|||
|
@@ 2 3 -459.490077526423420
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.0407 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0577 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0984 % / 2.8439 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7435
|
|||
|
|
|||
|
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 | 7 | | 0.977700 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.145271 |
|
|||
|
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.036685 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197036
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034306
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2542 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 28.2385 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.3698 % / 70.3917 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6273
|
|||
|
|
|||
|
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 | 7 | | 0.449814 |
|
|||
|
| 1 2 | 2 1 | 8 | | -0.142932 |
|
|||
|
| 1 2 | 6 1 | 12 | | 0.225959 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.805235 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9603
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.106280
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.169424
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6931 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3692 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2596 % / 3.3712 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1519
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 8 | | 0.956274 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.085864 |
|
|||
|
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.124433 |
|
|||
|
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.041319 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9690
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196336
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038109
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 465
|
|||
|
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 0.1247232929 3.3938934420
|
|||
|
2 0.5394785566 14.6799582764
|
|||
|
3 0.6907436311 18.7960903366
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -460.052313726327100
|
|||
|
@@ 3 2 -459.637558462598179
|
|||
|
@@ 3 3 -459.486293388081378
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.3939 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.5909 %
|
|||
|
|
|||
|
Double Excitation Contribution : 13.4091 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5412
|
|||
|
|
|||
|
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 | 8 | | 0.924930 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.320360 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9788
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186109
|
|||
|
|
|||
|
Printed all double excitations greater than 0.073237
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6800 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 12.4905 %
|
|||
|
|
|||
|
Double Excitation Contribution : 87.5095 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3778
|
|||
|
|
|||
|
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 | 8 | | 0.309963 |
|
|||
|
| 1 3 | 2 1 | 9 | | -0.108524 |
|
|||
|
| 1 3 | 6 1 | 13 | | 0.120141 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.896285 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9621
|
|||
|
|
|||
|
Printed all single excitations greater than 0.070684
|
|||
|
|
|||
|
Printed all double excitations greater than 0.187093
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7961 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 85.4737 %
|
|||
|
|
|||
|
Double Excitation Contribution : 14.5263 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.4257
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 9 | | 0.917701 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.222591 |
|
|||
|
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.092752 |
|
|||
|
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.201183 |
|
|||
|
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.128367 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9784
|
|||
|
|
|||
|
Printed all single excitations greater than 0.184904
|
|||
|
|
|||
|
Printed all double excitations greater than 0.076227
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 915
|
|||
|
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 0.1117437839 3.0407030370
|
|||
|
2 0.4870818657 13.2541717902
|
|||
|
3 0.6869594928 18.6931186943
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -460.065293235278830
|
|||
|
@@ 3 2 -459.689955153451876
|
|||
|
@@ 3 3 -459.490077526423420
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.0407 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0577 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0984 % / 2.8439 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7435
|
|||
|
|
|||
|
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 | 8 | | 0.977700 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.145271 |
|
|||
|
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.036685 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197036
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034306
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2542 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 28.2385 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.3698 % / 70.3917 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6273
|
|||
|
|
|||
|
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 | 8 | | 0.449814 |
|
|||
|
| 1 3 | 2 1 | 9 | | -0.142932 |
|
|||
|
| 1 3 | 6 1 | 13 | | 0.225959 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.805235 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9603
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.106280
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.169424
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6931 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3692 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2596 % / 3.3712 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1519
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 9 | | 0.956274 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.124433 |
|
|||
|
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.041319 |
|
|||
|
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.085864 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9690
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196336
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038109
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 409
|
|||
|
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 0.5812522199 15.8166774787
|
|||
|
2 0.8402513612 22.8644026214
|
|||
|
3 0.8433631740 22.9490793574
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.595784799284161
|
|||
|
@@ 4 2 -459.336785658030522
|
|||
|
@@ 4 3 -459.333673845145370
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8167 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2250 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7750 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0475
|
|||
|
|
|||
|
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 | 6 | | -0.026432 |
|
|||
|
| 2 3 | 2 1 | 7 | | -0.020573 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.026432 |
|
|||
|
| 3 2 | 2 1 | 4 | | -0.020573 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.960092 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9613
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009487
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199775
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8644 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5151 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4849 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2626
|
|||
|
|
|||
|
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 | 6 | | -0.694655 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.694655 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.040124 |
|
|||
|
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.040124 |
|
|||
|
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.040124 |
|
|||
|
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.040124 |
|
|||
|
| 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.040193 |
|
|||
|
| 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | 0.040193 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9873
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196484
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037336
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9491 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5006 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4994 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2513
|
|||
|
|
|||
|
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 | 6 | | 0.694589 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.694589 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | -0.040667 |
|
|||
|
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.038396 |
|
|||
|
| 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.040667 |
|
|||
|
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.038396 |
|
|||
|
| 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.042230 |
|
|||
|
| 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | -0.042230 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9873
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196469
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037413
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 810
|
|||
|
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 0.5253794805 14.2963028997
|
|||
|
2 0.8048783439 21.9018538582
|
|||
|
3 0.8428721869 22.9357189187
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.651657538693826
|
|||
|
@@ 4 2 -459.372158675285732
|
|||
|
@@ 4 3 -459.334164832247779
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2963 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6920 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2130 % / 99.0950 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0835
|
|||
|
|
|||
|
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 | 6 | | 0.046673 |
|
|||
|
| 2 3 | 2 1 | 7 | | 0.035790 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.046673 |
|
|||
|
| 3 2 | 2 1 | 4 | | -0.035790 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.956389 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9600
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.016637
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199307
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9019 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1783 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0983 % / 0.7234 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9865
|
|||
|
|
|||
|
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 | 6 | | 0.703021 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.703021 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | 0.022969 |
|
|||
|
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.019305 |
|
|||
|
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.019305 |
|
|||
|
| 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.022969 |
|
|||
|
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.019828 |
|
|||
|
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.019828 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9955
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199177
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018129
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9357 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9251 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1187 % / 0.9562 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5934
|
|||
|
|
|||
|
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 | 6 | | -0.703280 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.703280 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | 0.022760 |
|
|||
|
| 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | 0.022760 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9951
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198922
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020735
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 22
|
|||
|
Number of t2 amplitudes : 529
|
|||
|
Total number of amplitudes in ccsd : 551
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -460.1770370191876509
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -460.1803472971076872
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -460.1807843992934295
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -460.1810992024073812
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -460.1811280400865485
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -460.1811282027614993
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -460.1811269435883105
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -460.1811266147901733
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -460.1811265426446766
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -460.1811265451018471
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -460.181126545102
|
|||
|
Final 2-norm of the CC vector function: 5.16776895D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -459.9990463562
|
|||
|
|
|||
|
Total RSTAR energy: -460.1770370192
|
|||
|
|
|||
|
Total CC3 energy: -460.1811265451
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 551
|
|||
|
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= 0.608610
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3253842619 8.8541561663
|
|||
|
2 0.4861490215 13.2287878079
|
|||
|
3 0.5645190165 15.3613438527
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -459.855742283205700
|
|||
|
@@ 1 2 -459.694977523581144
|
|||
|
@@ 1 3 -459.616607528568295
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8542 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.5870 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.4130 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2994
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 9 | | 0.945045 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.229825 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.065205 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.059459 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191402
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058010
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2288 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 27.6800 %
|
|||
|
|
|||
|
Double Excitation Contribution : 72.3200 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6187
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.432918 |
|
|||
|
| 1 1 | 1 2 | 9 | | 0.236690 |
|
|||
|
| 1 1 | 6 2 | 14 | | 0.126074 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.549108 |
|
|||
|
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.394535 |
|
|||
|
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.394535 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9339
|
|||
|
|
|||
|
Printed all single excitations greater than 0.105224
|
|||
|
|
|||
|
Printed all double excitations greater than 0.170082
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3613 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 11.9814 %
|
|||
|
|
|||
|
Double Excitation Contribution : 88.0186 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3689
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 9 | | -0.275526 |
|
|||
|
| 1 1 | 2 2 | 10 | | 0.137350 |
|
|||
|
| 1 1 | 6 2 | 14 | | -0.136397 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.592401 |
|
|||
|
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.453767 |
|
|||
|
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.453767 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9360
|
|||
|
|
|||
|
Printed all single excitations greater than 0.069228
|
|||
|
|
|||
|
Printed all double excitations greater than 0.187636
|
|||
|
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= 0.564519
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.325575 8.859358
|
|||
|
2 0.487277 13.259491
|
|||
|
3 0.565529 15.388835
|
|||
|
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= 0.565529
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.325571 8.859246
|
|||
|
2 0.487257 13.258940
|
|||
|
3 0.565509 15.388281
|
|||
|
|
|||
|
Converged root to diff. 0.000020 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -459.615617613404083
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8592 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6114 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3886 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3047
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 9 | | 0.945162 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.229353 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.065098 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.059544 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191428
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057926
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2589 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 28.0006 %
|
|||
|
|
|||
|
Double Excitation Contribution : 71.9994 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6236
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.435930 |
|
|||
|
| 1 1 | 1 2 | 9 | | 0.237133 |
|
|||
|
| 1 1 | 6 2 | 14 | | 0.126885 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.551165 |
|
|||
|
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.390826 |
|
|||
|
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.390826 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9336
|
|||
|
|
|||
|
Printed all single excitations greater than 0.105831
|
|||
|
|
|||
|
Printed all double excitations greater than 0.169705
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3883 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 11.8136 %
|
|||
|
|
|||
|
Double Excitation Contribution : 88.1864 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3660
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 9 | | -0.273182 |
|
|||
|
| 1 1 | 2 2 | 10 | | 0.137767 |
|
|||
|
| 1 1 | 6 2 | 14 | | -0.135867 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.590132 |
|
|||
|
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.455576 |
|
|||
|
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.455576 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9356
|
|||
|
|
|||
|
Printed all single excitations greater than 0.068742
|
|||
|
|
|||
|
Printed all double excitations greater than 0.187815
|
|||
|
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= 0.487257
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.325890 8.867916
|
|||
|
2 0.489123 13.309724
|
|||
|
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= 0.489123
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.325883 8.867728
|
|||
|
2 0.489090 13.308814
|
|||
|
|
|||
|
Converged root to diff. 0.000033 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -459.692036632531710
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8677 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6503 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3497 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3131
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 9 | | 0.945345 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.228634 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.064910 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.059701 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191468
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057792
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3088 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 28.5366 %
|
|||
|
|
|||
|
Double Excitation Contribution : 71.4634 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6319
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.440980 |
|
|||
|
| 1 1 | 1 2 | 9 | | 0.237764 |
|
|||
|
| 1 1 | 6 2 | 14 | | 0.128220 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.554458 |
|
|||
|
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.384644 |
|
|||
|
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.384644 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9331
|
|||
|
|
|||
|
Printed all single excitations greater than 0.106839
|
|||
|
|
|||
|
Printed all double excitations greater than 0.169072
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.325883
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.326493 8.884330
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.326493
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.326491 8.884278
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -459.854635314189125
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8843 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7318 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2682 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3308
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 9 | | 0.945725 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.227024 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.064506 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.059986 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191553
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057509
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1080
|
|||
|
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= 0.720017
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1337845940 3.6404639882
|
|||
|
2 0.5614978259 15.2791330726
|
|||
|
3 0.7185548332 19.5528716430
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -460.047341951120075
|
|||
|
@@ 1 2 -459.619628719240836
|
|||
|
@@ 1 3 -459.462571711870567
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6405 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5347 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0850 % / 0.3803 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.6262
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 9 | | 0.983405 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.018327 |
|
|||
|
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.013938 |
|
|||
|
| 1 1 1 1 | 4 1 2 1 | 12 1 | (-) 67 | -0.016649 |
|
|||
|
| 1 1 1 1 | 6 1 2 1 | 14 1 | (-) 92 | 0.014982 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | -0.015840 |
|
|||
|
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.018656 |
|
|||
|
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.018656 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199534
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013642
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2791 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0015 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1222 % / 5.8763 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9586
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.933894 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.150285 |
|
|||
|
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.055523 |
|
|||
|
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.057463 |
|
|||
|
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.057463 |
|
|||
|
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.055523 |
|
|||
|
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.057463 |
|
|||
|
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.057463 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9561
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193909
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048984
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.5529 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2734 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1279 % / 1.5987 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5444
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 10 | | 0.972050 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.096653 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9768
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198266
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026280
|
|||
|
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= 0.718555
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.133785 3.640471
|
|||
|
2 0.561498 15.279148
|
|||
|
3 0.718556 19.552904
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -459.462570534774784
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6405 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5347 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0850 % / 0.3803 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.6262
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 9 | | 0.983405 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.018327 |
|
|||
|
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.013938 |
|
|||
|
| 1 1 1 1 | 4 1 2 1 | 12 1 | (-) 67 | -0.016649 |
|
|||
|
| 1 1 1 1 | 6 1 2 1 | 14 1 | (-) 92 | 0.014982 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | -0.015840 |
|
|||
|
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.018656 |
|
|||
|
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.018656 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199534
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013642
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2791 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0015 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1222 % / 5.8763 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9586
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.933894 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.150285 |
|
|||
|
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.055523 |
|
|||
|
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.057463 |
|
|||
|
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.057463 |
|
|||
|
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.055523 |
|
|||
|
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.057463 |
|
|||
|
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.057463 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9561
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193909
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048984
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.5529 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2734 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1279 % / 1.5987 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5444
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 10 | | 0.972050 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.096652 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9768
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198266
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026280
|
|||
|
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= 0.561498
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.133850 3.642248
|
|||
|
2 0.562212 15.298564
|
|||
|
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= 0.562212
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.133850 3.642245
|
|||
|
2 0.562212 15.298558
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -459.618914867182866
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6422 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5365 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0847 % / 0.3788 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.6540
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 9 | | 0.983400 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.018181 |
|
|||
|
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.013892 |
|
|||
|
| 1 1 1 1 | 4 1 2 1 | 12 1 | (-) 67 | -0.016617 |
|
|||
|
| 1 1 1 1 | 6 1 2 1 | 14 1 | (-) 92 | 0.014968 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | -0.015821 |
|
|||
|
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.018633 |
|
|||
|
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.018633 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199536
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013617
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2986 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0936 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1205 % / 5.7860 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9913
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.934290 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.148394 |
|
|||
|
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.055505 |
|
|||
|
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.057082 |
|
|||
|
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.057082 |
|
|||
|
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.055505 |
|
|||
|
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.057082 |
|
|||
|
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.057082 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9561
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194004
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048606
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.133850
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.134011 3.646624
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.134011
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.134011 3.646623
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -460.047115595220816
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6466 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5405 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0843 % / 0.3752 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.7190
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 9 | | 0.983382 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.017882 |
|
|||
|
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.013788 |
|
|||
|
| 1 1 1 1 | 4 1 2 1 | 12 1 | (-) 67 | -0.016514 |
|
|||
|
| 1 1 1 1 | 6 1 2 1 | 14 1 | (-) 92 | 0.014910 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | -0.015769 |
|
|||
|
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.018577 |
|
|||
|
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.018577 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199540
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013557
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 465
|
|||
|
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= 0.690744
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1159278002 3.1545559112
|
|||
|
2 0.4888863385 13.3032739920
|
|||
|
3 0.6807483283 18.5241043106
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -460.065198744926761
|
|||
|
@@ 2 2 -459.692240206599251
|
|||
|
@@ 2 3 -459.500378216841113
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.1546 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 82.9926 %
|
|||
|
|
|||
|
Double Excitation Contribution : 17.0074 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.2090
|
|||
|
|
|||
|
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 | 7 | | 0.905058 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.369660 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
Printed all single excitations greater than 0.182201
|
|||
|
|
|||
|
Printed all double excitations greater than 0.082480
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3033 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 13.9598 %
|
|||
|
|
|||
|
Double Excitation Contribution : 86.0402 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4028
|
|||
|
|
|||
|
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 | 7 | | 0.347464 |
|
|||
|
| 1 2 | 6 1 | 12 | | 0.106425 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.893895 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9649
|
|||
|
|
|||
|
Printed all single excitations greater than 0.074726
|
|||
|
|
|||
|
Printed all double excitations greater than 0.185516
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5241 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 83.8384 %
|
|||
|
|
|||
|
Double Excitation Contribution : 16.1616 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.2776
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 8 | | 0.909832 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.146063 |
|
|||
|
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.128340 |
|
|||
|
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.289002 |
|
|||
|
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.097997 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9791
|
|||
|
|
|||
|
Printed all single excitations greater than 0.183127
|
|||
|
|
|||
|
Printed all double excitations greater than 0.080403
|
|||
|
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= 0.680748
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.115976 3.155871
|
|||
|
2 0.489123 13.309702
|
|||
|
3 0.680795 18.525369
|
|||
|
|
|||
|
Converged root to diff. -0.000046 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -459.500331741543732
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.1559 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 83.0119 %
|
|||
|
|
|||
|
Double Excitation Contribution : 16.9881 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.2105
|
|||
|
|
|||
|
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 | 7 | | 0.905166 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.369408 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
Printed all single excitations greater than 0.182222
|
|||
|
|
|||
|
Printed all double excitations greater than 0.082433
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3097 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 13.9523 %
|
|||
|
|
|||
|
Double Excitation Contribution : 86.0477 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4027
|
|||
|
|
|||
|
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 | 7 | | 0.347307 |
|
|||
|
| 1 2 | 6 1 | 12 | | 0.106481 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.893906 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9649
|
|||
|
|
|||
|
Printed all single excitations greater than 0.074705
|
|||
|
|
|||
|
Printed all double excitations greater than 0.185524
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5254 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 83.8549 %
|
|||
|
|
|||
|
Double Excitation Contribution : 16.1451 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.2790
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 8 | | 0.909930 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.146303 |
|
|||
|
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.128416 |
|
|||
|
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.288571 |
|
|||
|
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.097982 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9792
|
|||
|
|
|||
|
Printed all single excitations greater than 0.183145
|
|||
|
|
|||
|
Printed all double excitations greater than 0.080362
|
|||
|
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= 0.489123
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.116841 3.179395
|
|||
|
2 0.493257 13.422204
|
|||
|
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= 0.493257
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.116824 3.178933
|
|||
|
2 0.493174 13.419952
|
|||
|
|
|||
|
Converged root to diff. 0.000083 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -459.687952386046675
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.1789 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 83.3372 %
|
|||
|
|
|||
|
Double Excitation Contribution : 16.6628 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.2364
|
|||
|
|
|||
|
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 | 7 | | 0.906988 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.365143 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
Printed all single excitations greater than 0.182578
|
|||
|
|
|||
|
Printed all double excitations greater than 0.081640
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4200 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 13.8253 %
|
|||
|
|
|||
|
Double Excitation Contribution : 86.1747 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4005
|
|||
|
|
|||
|
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 | 7 | | 0.344606 |
|
|||
|
| 1 2 | 2 1 | 8 | | -0.075607 |
|
|||
|
| 1 2 | 6 1 | 12 | | 0.107523 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.894025 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9671
|
|||
|
|
|||
|
Printed all single excitations greater than 0.074365
|
|||
|
|
|||
|
Printed all double excitations greater than 0.185661
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.116824
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.118228 3.217155
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.118228
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.118224 3.217028
|
|||
|
|
|||
|
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -460.062902938477180
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.2170 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 83.8332 %
|
|||
|
|
|||
|
Double Excitation Contribution : 16.1668 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.2772
|
|||
|
|
|||
|
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 | 7 | | 0.909753 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.358575 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9779
|
|||
|
|
|||
|
Printed all single excitations greater than 0.183121
|
|||
|
|
|||
|
Printed all double excitations greater than 0.080416
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 915
|
|||
|
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= 0.686959
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1053843542 2.8676541514
|
|||
|
2 0.4346905193 11.8285307332
|
|||
|
3 0.6780347630 18.4502644438
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -460.075742190918220
|
|||
|
@@ 2 2 -459.746436025798232
|
|||
|
@@ 2 3 -459.503091782098238
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.8677 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1684 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1030 % / 3.7287 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0098
|
|||
|
|
|||
|
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 | 7 | | 0.972778 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.171379 |
|
|||
|
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.039435 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196131
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039149
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8285 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 31.6260 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.2148 % / 67.1592 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6801
|
|||
|
|
|||
|
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 | 7 | | 0.508715 |
|
|||
|
| 1 2 | 6 1 | 12 | | 0.199669 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.791576 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9619
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.112474
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.165377
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.4503 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1386 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6544 % / 4.2070 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4238
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 8 | | 0.954652 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.068926 |
|
|||
|
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.071084 |
|
|||
|
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.160666 |
|
|||
|
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.045169 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9742
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195078
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044097
|
|||
|
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= 0.678035
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.105412 2.868399
|
|||
|
2 0.434912 11.834567
|
|||
|
3 0.678071 18.451261
|
|||
|
|
|||
|
Converged root to diff. -0.000037 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -459.503055146664622
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.8684 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1728 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1030 % / 3.7243 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0128
|
|||
|
|
|||
|
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 | 7 | | 0.972803 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.171250 |
|
|||
|
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.039435 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196135
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039127
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8346 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 31.6110 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.2157 % / 67.1732 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6799
|
|||
|
|
|||
|
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 | 7 | | 0.508497 |
|
|||
|
| 1 2 | 6 1 | 12 | | 0.199767 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.791634 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9619
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.112447
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.165395
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.4513 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1469 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6516 % / 4.2015 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4278
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 8 | | 0.954712 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.068996 |
|
|||
|
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.070904 |
|
|||
|
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.160483 |
|
|||
|
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.045131 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9742
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195087
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044060
|
|||
|
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= 0.434912
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.106238 2.890880
|
|||
|
2 0.440280 11.980636
|
|||
|
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= 0.440280
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.106225 2.890520
|
|||
|
2 0.440172 11.977698
|
|||
|
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= 0.440172
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.106225 2.890526
|
|||
|
2 0.440174 11.977753
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -459.740952200050685
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.8905 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2803 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1021 % / 3.6176 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0876
|
|||
|
|
|||
|
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 | 7 | | 0.973406 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.168265 |
|
|||
|
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.039205 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9886
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196245
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038573
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9778 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 31.2813 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.2346 % / 67.4840 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6747
|
|||
|
|
|||
|
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 | 7 | | 0.503499 |
|
|||
|
| 1 2 | 6 1 | 12 | | 0.202255 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.792801 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9607
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.111859
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.165793
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.106225
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.107165 2.916117
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.107165
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.107165 2.916096
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -460.073961980629861
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.9161 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3919 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1014 % / 3.5068 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1687
|
|||
|
|
|||
|
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 | 7 | | 0.974029 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.165116 |
|
|||
|
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.038964 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196359
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037990
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 465
|
|||
|
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= 0.690744
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1159278002 3.1545559112
|
|||
|
2 0.4888863385 13.3032739920
|
|||
|
3 0.6807483283 18.5241043106
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -460.065198744926761
|
|||
|
@@ 3 2 -459.692240206599251
|
|||
|
@@ 3 3 -459.500378216841113
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.1546 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 82.9926 %
|
|||
|
|
|||
|
Double Excitation Contribution : 17.0074 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.2090
|
|||
|
|
|||
|
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 | 8 | | 0.905058 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.369660 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
Printed all single excitations greater than 0.182201
|
|||
|
|
|||
|
Printed all double excitations greater than 0.082480
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3033 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 13.9598 %
|
|||
|
|
|||
|
Double Excitation Contribution : 86.0402 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4028
|
|||
|
|
|||
|
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 | 8 | | 0.347464 |
|
|||
|
| 1 3 | 6 1 | 13 | | 0.106425 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.893895 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9649
|
|||
|
|
|||
|
Printed all single excitations greater than 0.074726
|
|||
|
|
|||
|
Printed all double excitations greater than 0.185516
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5241 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 83.8384 %
|
|||
|
|
|||
|
Double Excitation Contribution : 16.1616 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.2776
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 9 | | 0.909832 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.289002 |
|
|||
|
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.097997 |
|
|||
|
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.146063 |
|
|||
|
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.128340 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9791
|
|||
|
|
|||
|
Printed all single excitations greater than 0.183127
|
|||
|
|
|||
|
Printed all double excitations greater than 0.080403
|
|||
|
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= 0.680748
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.115976 3.155871
|
|||
|
2 0.489123 13.309702
|
|||
|
3 0.680795 18.525369
|
|||
|
|
|||
|
Converged root to diff. -0.000046 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -459.500331741543732
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.1559 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 83.0119 %
|
|||
|
|
|||
|
Double Excitation Contribution : 16.9881 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.2105
|
|||
|
|
|||
|
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 | 8 | | 0.905166 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.369408 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
Printed all single excitations greater than 0.182222
|
|||
|
|
|||
|
Printed all double excitations greater than 0.082433
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3097 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 13.9523 %
|
|||
|
|
|||
|
Double Excitation Contribution : 86.0477 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4027
|
|||
|
|
|||
|
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 | 8 | | 0.347307 |
|
|||
|
| 1 3 | 6 1 | 13 | | 0.106481 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.893906 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9649
|
|||
|
|
|||
|
Printed all single excitations greater than 0.074705
|
|||
|
|
|||
|
Printed all double excitations greater than 0.185524
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5254 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 83.8549 %
|
|||
|
|
|||
|
Double Excitation Contribution : 16.1451 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.2790
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 9 | | 0.909930 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.288571 |
|
|||
|
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.097982 |
|
|||
|
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.146303 |
|
|||
|
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.128416 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9792
|
|||
|
|
|||
|
Printed all single excitations greater than 0.183145
|
|||
|
|
|||
|
Printed all double excitations greater than 0.080362
|
|||
|
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= 0.489123
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.116841 3.179395
|
|||
|
2 0.493257 13.422204
|
|||
|
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= 0.493257
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.116824 3.178933
|
|||
|
2 0.493174 13.419952
|
|||
|
|
|||
|
Converged root to diff. 0.000083 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -459.687952386046675
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.1789 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 83.3372 %
|
|||
|
|
|||
|
Double Excitation Contribution : 16.6628 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.2364
|
|||
|
|
|||
|
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 | 8 | | 0.906988 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.365143 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
Printed all single excitations greater than 0.182578
|
|||
|
|
|||
|
Printed all double excitations greater than 0.081640
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4200 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 13.8253 %
|
|||
|
|
|||
|
Double Excitation Contribution : 86.1747 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4005
|
|||
|
|
|||
|
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 | 8 | | 0.344606 |
|
|||
|
| 1 3 | 2 1 | 9 | | -0.075607 |
|
|||
|
| 1 3 | 6 1 | 13 | | 0.107523 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.894025 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9671
|
|||
|
|
|||
|
Printed all single excitations greater than 0.074365
|
|||
|
|
|||
|
Printed all double excitations greater than 0.185661
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.116824
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.118228 3.217155
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.118228
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.118224 3.217028
|
|||
|
|
|||
|
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -460.062902938477180
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.2170 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 83.8332 %
|
|||
|
|
|||
|
Double Excitation Contribution : 16.1668 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.2772
|
|||
|
|
|||
|
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 | 8 | | 0.909753 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.358575 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9779
|
|||
|
|
|||
|
Printed all single excitations greater than 0.183121
|
|||
|
|
|||
|
Printed all double excitations greater than 0.080416
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 915
|
|||
|
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= 0.686959
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1053843542 2.8676541514
|
|||
|
2 0.4346905193 11.8285307332
|
|||
|
3 0.6780347630 18.4502644438
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -460.075742190918220
|
|||
|
@@ 3 2 -459.746436025798232
|
|||
|
@@ 3 3 -459.503091782098238
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.8677 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1684 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1030 % / 3.7287 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0098
|
|||
|
|
|||
|
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 | 8 | | 0.972778 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.171379 |
|
|||
|
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.039435 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196131
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039149
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8285 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 31.6260 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.2148 % / 67.1592 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6801
|
|||
|
|
|||
|
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 | 8 | | 0.508715 |
|
|||
|
| 1 3 | 6 1 | 13 | | 0.199669 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.791576 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9619
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.112474
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.165377
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.4503 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1386 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6544 % / 4.2070 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4238
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 9 | | 0.954652 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.071084 |
|
|||
|
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.160666 |
|
|||
|
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.045169 |
|
|||
|
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.068926 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9742
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195078
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044097
|
|||
|
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= 0.678035
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.105412 2.868399
|
|||
|
2 0.434912 11.834567
|
|||
|
3 0.678071 18.451261
|
|||
|
|
|||
|
Converged root to diff. -0.000037 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -459.503055146664622
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.8684 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1728 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1030 % / 3.7243 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0128
|
|||
|
|
|||
|
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 | 8 | | 0.972803 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.171250 |
|
|||
|
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.039435 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196135
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039127
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8346 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 31.6110 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.2157 % / 67.1732 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6799
|
|||
|
|
|||
|
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 | 8 | | 0.508497 |
|
|||
|
| 1 3 | 6 1 | 13 | | 0.199767 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.791634 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9619
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.112447
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.165395
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.4513 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1469 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6516 % / 4.2015 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4278
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 9 | | 0.954712 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.070904 |
|
|||
|
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.160483 |
|
|||
|
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.045131 |
|
|||
|
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.068996 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9742
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195087
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044060
|
|||
|
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= 0.434912
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.106238 2.890880
|
|||
|
2 0.440280 11.980636
|
|||
|
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= 0.440280
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.106225 2.890520
|
|||
|
2 0.440172 11.977698
|
|||
|
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= 0.440172
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.106225 2.890526
|
|||
|
2 0.440174 11.977753
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -459.740952200050685
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.8905 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2803 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1021 % / 3.6176 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0876
|
|||
|
|
|||
|
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 | 8 | | 0.973406 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.168265 |
|
|||
|
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.039205 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9886
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196245
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038573
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9778 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 31.2813 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.2346 % / 67.4840 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6747
|
|||
|
|
|||
|
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 | 8 | | 0.503499 |
|
|||
|
| 1 3 | 6 1 | 13 | | 0.202255 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.792801 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9607
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.111859
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.165793
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.106225
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.107165 2.916117
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.107165
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.107165 2.916096
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -460.073961980629861
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.9161 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3919 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1014 % / 3.5068 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1687
|
|||
|
|
|||
|
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 | 8 | | 0.974029 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.165116 |
|
|||
|
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.038964 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196359
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037990
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 409
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.843363
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4759834216 12.9521677618
|
|||
|
2 0.8376987736 22.7949431811
|
|||
|
3 0.8405326227 22.8720561381
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.705143123534242
|
|||
|
@@ 4 2 -459.343427771485267
|
|||
|
@@ 4 3 -459.340593922371795
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.9522 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0914 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9086 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0303
|
|||
|
|
|||
|
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 | 6 | | -0.014003 |
|
|||
|
| 2 3 | 2 1 | 7 | | -0.016124 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.014003 |
|
|||
|
| 3 2 | 2 1 | 4 | | -0.016124 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.972452 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9729
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006048
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199909
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7949 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0981 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9019 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9627
|
|||
|
|
|||
|
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 | 6 | | -0.693142 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.693142 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | -0.041769 |
|
|||
|
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.040666 |
|
|||
|
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.040666 |
|
|||
|
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.040666 |
|
|||
|
| 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | 0.041769 |
|
|||
|
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.040666 |
|
|||
|
| 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.047612 |
|
|||
|
| 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | 0.047612 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196059
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039507
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8721 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9187 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0813 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8479
|
|||
|
|
|||
|
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 | 6 | | 0.692507 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.692507 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | -0.051396 |
|
|||
|
| 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.051396 |
|
|||
|
| 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.050402 |
|
|||
|
| 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | -0.050402 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195876
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040404
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.840533
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.476165 12.957103
|
|||
|
2 0.837701 22.795008
|
|||
|
3 0.840536 22.872147
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -459.340590584176255
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.9571 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0916 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9084 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0303
|
|||
|
|
|||
|
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 | 6 | | -0.014022 |
|
|||
|
| 2 3 | 2 1 | 7 | | -0.016128 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.014022 |
|
|||
|
| 3 2 | 2 1 | 4 | | -0.016128 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.972434 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9729
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006052
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199908
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7950 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0981 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9019 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9627
|
|||
|
|
|||
|
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 | 6 | | -0.693142 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.693142 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | -0.041769 |
|
|||
|
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.040666 |
|
|||
|
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.040666 |
|
|||
|
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.040666 |
|
|||
|
| 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | 0.041769 |
|
|||
|
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.040666 |
|
|||
|
| 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.047612 |
|
|||
|
| 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | 0.047612 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196059
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039507
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8721 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9187 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0813 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8479
|
|||
|
|
|||
|
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 | 6 | | 0.692507 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.692507 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | -0.051396 |
|
|||
|
| 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.051396 |
|
|||
|
| 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.050402 |
|
|||
|
| 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | -0.050402 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195876
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040404
|
|||
|
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= 0.837701
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.476346 12.962023
|
|||
|
2 0.837704 22.795073
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -459.343423012959477
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.9620 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0917 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9083 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0303
|
|||
|
|
|||
|
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 | 6 | | -0.014031 |
|
|||
|
| 2 3 | 2 1 | 7 | | -0.016133 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.014031 |
|
|||
|
| 3 2 | 2 1 | 4 | | -0.016133 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.972409 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9729
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006055
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199908
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7951 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0981 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9019 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9627
|
|||
|
|
|||
|
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 | 6 | | -0.693142 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.693142 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | -0.041769 |
|
|||
|
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.040666 |
|
|||
|
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.040666 |
|
|||
|
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.040666 |
|
|||
|
| 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | 0.041769 |
|
|||
|
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.040666 |
|
|||
|
| 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.047612 |
|
|||
|
| 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | 0.047612 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196059
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039507
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.476346
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.494980 13.469093
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.494980
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.494191 13.447633
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.494191
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.494225 13.448553
|
|||
|
|
|||
|
Converged root to diff. -0.000034 for root 1 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -459.686901287793319
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4486 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1066 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8934 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0327
|
|||
|
|
|||
|
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 | 6 | | -0.015895 |
|
|||
|
| 2 3 | 2 1 | 7 | | -0.016707 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.015895 |
|
|||
|
| 3 2 | 2 1 | 4 | | -0.016707 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.970219 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9708
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006531
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199893
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 810
|
|||
|
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= 0.842872
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4189405304 11.3999517342
|
|||
|
2 0.8020418624 21.8246692711
|
|||
|
3 0.8398486901 22.8534453852
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.762186014687416
|
|||
|
@@ 4 2 -459.379084682668974
|
|||
|
@@ 4 3 -459.341277854976227
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4000 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2635 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1608 % / 99.5757 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0514
|
|||
|
|
|||
|
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 | 6 | | 0.024112 |
|
|||
|
| 2 3 | 2 1 | 7 | | 0.027126 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.024112 |
|
|||
|
| 3 2 | 2 1 | 4 | | -0.027126 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.971271 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010266
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199736
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8247 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0243 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1031 % / 0.8726 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0742
|
|||
|
|
|||
|
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 | 6 | | 0.702454 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.702454 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | 0.029919 |
|
|||
|
| 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.029919 |
|
|||
|
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.023161 |
|
|||
|
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.023161 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9949
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199022
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019756
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8534 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6507 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1549 % / 1.1944 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5507
|
|||
|
|
|||
|
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 | 6 | | -0.702313 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.702313 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | 0.030791 |
|
|||
|
| 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | 0.030791 |
|
|||
|
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.024017 |
|
|||
|
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | -0.024017 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9948
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198646
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023232
|
|||
|
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= 0.839849
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.419142 11.405421
|
|||
|
2 0.802044 21.824720
|
|||
|
3 0.839851 22.853511
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -459.341275459995074
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4054 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2640 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1608 % / 99.5752 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0514
|
|||
|
|
|||
|
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 | 6 | | 0.024146 |
|
|||
|
| 2 3 | 2 1 | 7 | | 0.027141 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.024146 |
|
|||
|
| 3 2 | 2 1 | 4 | | -0.027141 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.971249 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010275
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199736
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8247 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0243 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1031 % / 0.8726 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0742
|
|||
|
|
|||
|
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 | 6 | | 0.702454 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.702454 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | 0.029919 |
|
|||
|
| 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.029919 |
|
|||
|
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.023161 |
|
|||
|
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.023161 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9949
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199022
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019756
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8535 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6507 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1549 % / 1.1944 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5506
|
|||
|
|
|||
|
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 | 6 | | -0.702313 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.702313 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | 0.030791 |
|
|||
|
| 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | 0.030791 |
|
|||
|
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.024017 |
|
|||
|
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | -0.024017 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9948
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198646
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023232
|
|||
|
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= 0.802044
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.421586 11.471942
|
|||
|
2 0.802082 21.825774
|
|||
|
|
|||
|
Converged root to diff. -0.000039 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -459.379044098055545
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4719 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2695 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1619 % / 99.5686 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0520
|
|||
|
|
|||
|
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 | 6 | | 0.024550 |
|
|||
|
| 2 3 | 2 1 | 7 | | 0.027286 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.024550 |
|
|||
|
| 3 2 | 2 1 | 4 | | -0.027286 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.970918 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9723
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010382
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199730
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8258 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0255 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1029 % / 0.8716 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0803
|
|||
|
|
|||
|
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 | 6 | | 0.702458 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.702458 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | 0.029885 |
|
|||
|
| 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.029885 |
|
|||
|
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.023148 |
|
|||
|
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.023148 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9949
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199023
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019744
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.421586
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.440838 11.995824
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.440838
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.440046 11.974262
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.440046
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.440079 11.975157
|
|||
|
|
|||
|
Converged root to diff. -0.000033 for root 1 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -459.741047598662419
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9752 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3180 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1700 % / 99.5120 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0565
|
|||
|
|
|||
|
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 | 6 | | 0.028036 |
|
|||
|
| 2 3 | 2 1 | 7 | | 0.028348 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.028036 |
|
|||
|
| 3 2 | 2 1 | 4 | | -0.028348 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.968423 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9701
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011278
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199682
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -459.9990463562
|
|||
|
Total MP2 energy: -460.1550957297
|
|||
|
Total CC2 energy: -460.1564218446
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.3329679 | 9.06052 | 73078.001 | 97.53 |
|
|||
|
| ^1A1 | 2 | 0.6517577 | 17.73523 | 143044.270 | 87.86 |
|
|||
|
| ^1A1 | 3 | 0.7889723 | 21.46903 | 173159.405 | 92.77 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1269106 | 3.45341 | 27853.664 | 99.67 |
|
|||
|
| ^3A1 | 2 | 0.6050305 | 16.46372 | 132788.836 | 98.49 |
|
|||
|
| ^3A1 | 3 | 0.7203377 | 19.60139 | 158095.859 | 99.40 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1366676 | 3.71891 | 29995.070 | 94.86 |
|
|||
|
| ^1B1 | 2 | 0.6843833 | 18.62302 | 150204.775 | 91.72 |
|
|||
|
| ^1B1 | 3 | 0.8240070 | 22.42237 | 180848.625 | 97.18 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1177528 | 3.20422 | 25843.762 | 98.85 |
|
|||
|
| ^3B1 | 2 | 0.6805567 | 18.51889 | 149364.934 | 97.20 |
|
|||
|
| ^3B1 | 3 | 0.7837009 | 21.32559 | 172002.458 | 99.05 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1366676 | 3.71891 | 29995.070 | 94.86 |
|
|||
|
| ^1B2 | 2 | 0.6843833 | 18.62302 | 150204.775 | 91.72 |
|
|||
|
| ^1B2 | 3 | 0.8240070 | 22.42237 | 180848.625 | 97.18 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1177528 | 3.20422 | 25843.762 | 98.85 |
|
|||
|
| ^3B2 | 2 | 0.6805567 | 18.51889 | 149364.934 | 97.20 |
|
|||
|
| ^3B2 | 3 | 0.7837009 | 21.32559 | 172002.458 | 99.05 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.8486498 | 23.09294 | 186257.095 | 98.42 |
|
|||
|
| ^1A2 | 2 | 0.8492246 | 23.10858 | 186383.258 | 97.50 |
|
|||
|
| ^1A2 | 3 | 0.9169485 | 24.95144 | 201246.922 | 3.29 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.8105839 | 22.05711 | 177902.596 | 99.60 |
|
|||
|
| ^3A2 | 2 | 0.8513635 | 23.16678 | 186852.692 | 99.28 |
|
|||
|
| ^3A2 | 3 | 0.9169105 | 24.95040 | 201238.587 | 12.66 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -459.8234539683
|
|||
|
2 ^1A1 -459.5046641886
|
|||
|
3 ^1A1 -459.3674495338
|
|||
|
1 ^3A1 -460.0295112105
|
|||
|
2 ^3A1 -459.5513913827
|
|||
|
3 ^3A1 -459.4360841030
|
|||
|
1 ^1B1 -460.0197542481
|
|||
|
2 ^1B1 -459.4720385288
|
|||
|
3 ^1B1 -459.3324148704
|
|||
|
1 ^3B1 -460.0386690013
|
|||
|
2 ^3B1 -459.4758651232
|
|||
|
3 ^3B1 -459.3727209737
|
|||
|
1 ^1B2 -460.0197542481
|
|||
|
2 ^1B2 -459.4720385288
|
|||
|
3 ^1B2 -459.3324148704
|
|||
|
1 ^3B2 -460.0386690013
|
|||
|
2 ^3B2 -459.4758651232
|
|||
|
3 ^3B2 -459.3727209737
|
|||
|
1 ^1A2 -459.3077720672
|
|||
|
2 ^1A2 -459.3071972298
|
|||
|
3 ^1A2 -459.2394733911
|
|||
|
1 ^3A2 -459.3458379666
|
|||
|
2 ^3A2 -459.3050583272
|
|||
|
3 ^3A2 -459.2395113687
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -459.9990463562
|
|||
|
Total RSTAR energy: -460.1564218446
|
|||
|
Total CCSD energy: -460.1770370192
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.3316119 | 9.02362 | 72780.396 | 92.97 |
|
|||
|
| ^1A1 | 2 | 0.5300307 | 14.42287 | 116328.301 | 42.81 |
|
|||
|
| ^1A1 | 3 | 0.6086102 | 16.56112 | 133574.487 | 28.35 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1322872 | 3.59972 | 29033.693 | 99.56 |
|
|||
|
| ^3A1 | 2 | 0.5685761 | 15.47174 | 124788.038 | 95.14 |
|
|||
|
| ^3A1 | 3 | 0.7200171 | 19.59266 | 158025.490 | 98.52 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1247233 | 3.39389 | 27373.598 | 86.59 |
|
|||
|
| ^1B1 | 2 | 0.5394786 | 14.67996 | 118401.856 | 12.49 |
|
|||
|
| ^1B1 | 3 | 0.6907436 | 18.79609 | 151600.702 | 85.47 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1117438 | 3.04070 | 24524.926 | 97.06 |
|
|||
|
| ^3B1 | 2 | 0.4870819 | 13.25417 | 106902.112 | 28.24 |
|
|||
|
| ^3B1 | 3 | 0.6869595 | 18.69312 | 150770.180 | 96.37 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1247233 | 3.39389 | 27373.598 | 86.59 |
|
|||
|
| ^1B2 | 2 | 0.5394786 | 14.67996 | 118401.856 | 12.49 |
|
|||
|
| ^1B2 | 3 | 0.6907436 | 18.79609 | 151600.702 | 85.47 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1117438 | 3.04070 | 24524.926 | 97.06 |
|
|||
|
| ^3B2 | 2 | 0.4870819 | 13.25417 | 106902.112 | 28.24 |
|
|||
|
| ^3B2 | 3 | 0.6869595 | 18.69312 | 150770.180 | 96.37 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.5812522 | 15.81668 | 127570.116 | 0.23 |
|
|||
|
| ^1A2 | 2 | 0.8402514 | 22.86440 | 184413.856 | 96.52 |
|
|||
|
| ^1A2 | 3 | 0.8433632 | 22.94908 | 185096.820 | 96.50 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.5253795 | 14.29630 | 115307.467 | 0.69 |
|
|||
|
| ^3A2 | 2 | 0.8048783 | 21.90185 | 176650.376 | 99.18 |
|
|||
|
| ^3A2 | 3 | 0.8428722 | 22.93572 | 184989.061 | 98.93 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -459.8454251302
|
|||
|
2 ^1A1 -459.6470062751
|
|||
|
3 ^1A1 -459.5684268687
|
|||
|
1 ^3A1 -460.0447497775
|
|||
|
2 ^3A1 -459.6084608775
|
|||
|
3 ^3A1 -459.4570199019
|
|||
|
1 ^1B1 -460.0523137263
|
|||
|
2 ^1B1 -459.6375584626
|
|||
|
3 ^1B1 -459.4862933881
|
|||
|
1 ^3B1 -460.0652932353
|
|||
|
2 ^3B1 -459.6899551535
|
|||
|
3 ^3B1 -459.4900775264
|
|||
|
1 ^1B2 -460.0523137263
|
|||
|
2 ^1B2 -459.6375584626
|
|||
|
3 ^1B2 -459.4862933881
|
|||
|
1 ^3B2 -460.0652932353
|
|||
|
2 ^3B2 -459.6899551535
|
|||
|
3 ^3B2 -459.4900775264
|
|||
|
1 ^1A2 -459.5957847993
|
|||
|
2 ^1A2 -459.3367856580
|
|||
|
3 ^1A2 -459.3336738451
|
|||
|
1 ^3A2 -459.6516575387
|
|||
|
2 ^3A2 -459.3721586753
|
|||
|
3 ^3A2 -459.3341648322
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -459.9990463562
|
|||
|
Total RSTAR energy: -460.1770370192
|
|||
|
Total CC3 energy: -460.1811265451
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.3264912 | 8.88428 | 71656.542 | 91.73 |
|
|||
|
| ^1A1 | 2 | 0.4890899 | 13.30881 | 107342.827 | 28.54 |
|
|||
|
| ^1A1 | 3 | 0.5655089 | 15.38828 | 124114.863 | 11.81 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1340109 | 3.64662 | 29412.004 | 99.54 |
|
|||
|
| ^3A1 | 2 | 0.5622117 | 15.29856 | 123391.200 | 94.09 |
|
|||
|
| ^3A1 | 3 | 0.7185560 | 19.55290 | 157704.814 | 98.27 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1182236 | 3.21703 | 25947.082 | 83.83 |
|
|||
|
| ^1B1 | 2 | 0.4931742 | 13.41995 | 108239.216 | 13.83 |
|
|||
|
| ^1B1 | 3 | 0.6807948 | 18.52537 | 149417.187 | 83.85 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1071646 | 2.91610 | 23519.903 | 96.39 |
|
|||
|
| ^3B1 | 2 | 0.4401743 | 11.97775 | 96607.101 | 31.28 |
|
|||
|
| ^3B1 | 3 | 0.6780714 | 18.45126 | 148819.469 | 95.15 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1182236 | 3.21703 | 25947.082 | 83.83 |
|
|||
|
| ^1B2 | 2 | 0.4931742 | 13.41995 | 108239.216 | 13.83 |
|
|||
|
| ^1B2 | 3 | 0.6807948 | 18.52537 | 149417.187 | 83.85 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1071646 | 2.91610 | 23519.903 | 96.39 |
|
|||
|
| ^3B2 | 2 | 0.4401743 | 11.97775 | 96607.101 | 31.28 |
|
|||
|
| ^3B2 | 3 | 0.6780714 | 18.45126 | 148819.469 | 95.15 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.4942253 | 13.44855 | 108469.905 | 0.11 |
|
|||
|
| ^1A2 | 2 | 0.8377035 | 22.79507 | 183854.672 | 96.10 |
|
|||
|
| ^1A2 | 3 | 0.8405360 | 22.87215 | 184476.318 | 95.92 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.4400789 | 11.97516 | 96586.164 | 0.32 |
|
|||
|
| ^3A2 | 2 | 0.8020824 | 21.82577 | 176036.748 | 99.03 |
|
|||
|
| ^3A2 | 3 | 0.8398511 | 22.85351 | 184326.006 | 98.65 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -459.8546353142
|
|||
|
2 ^1A1 -459.6920366325
|
|||
|
3 ^1A1 -459.6156176134
|
|||
|
1 ^3A1 -460.0471155952
|
|||
|
2 ^3A1 -459.6189148672
|
|||
|
3 ^3A1 -459.4625705348
|
|||
|
1 ^1B1 -460.0629029385
|
|||
|
2 ^1B1 -459.6879523860
|
|||
|
3 ^1B1 -459.5003317415
|
|||
|
1 ^3B1 -460.0739619806
|
|||
|
2 ^3B1 -459.7409522001
|
|||
|
3 ^3B1 -459.5030551467
|
|||
|
1 ^1B2 -460.0629029385
|
|||
|
2 ^1B2 -459.6879523860
|
|||
|
3 ^1B2 -459.5003317415
|
|||
|
1 ^3B2 -460.0739619806
|
|||
|
2 ^3B2 -459.7409522001
|
|||
|
3 ^3B2 -459.5030551467
|
|||
|
1 ^1A2 -459.6869012878
|
|||
|
2 ^1A2 -459.3434230130
|
|||
|
3 ^1A2 -459.3405905842
|
|||
|
1 ^3A2 -459.7410475987
|
|||
|
2 ^3A2 -459.3790440981
|
|||
|
3 ^3A2 -459.3412754600
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 173.553 70.918
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 16 08:14:07 2020
|
|||
|
Host name : nazare094.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 2 minutes 54 seconds
|
|||
|
Total wall time used in DALTON: 1 minute 11 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 16 08:14:07 2020
|
|||
|
Host name : nazare094.cluster
|