8843 lines
383 KiB
Plaintext
8843 lines
383 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) : Sat Jan 18 07:40:53 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/LIH/QZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
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Compilation information
|
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|
-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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Processor | x86_64
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64-bit integers | ON
|
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MPI | OFF
|
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|
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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|
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
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| ibraries_2018.3.222/linux/bin/intel64/ifort
|
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
|
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|
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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|
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
|||
|
| ibraries_2018.3.222/linux/bin/intel64/icc
|
|||
|
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
|
|||
|
| 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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*CCEXCI
|
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.NCCEXCI
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3 3 3 3
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3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVQZ
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CO/Scan
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Dalton Run w/o symmetry
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AtomTypes=2 Charge=0 Cartesian
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Charge=3.0 Atoms=1
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Li 0.0000000 0.0000000000 0.000
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Charge=1.0 Atoms=1
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H 0.00000000 0.0000000000 3.100
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 3.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 3 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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Atomic type no. 2
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--------------------
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Nuclear charge: 1.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 1 :
|
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
|
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|
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|
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SYMADD: Requested addition of symmetry
|
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|
--------------------------------------
|
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|
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|
Symmetry test threshold: 5.00E-06
|
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|
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|
@ The molecule is centered at center of mass and rotated
|
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@ so principal axes of inertia are along coordinate axes.
|
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|
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|
Symmetry class found: C(oo,v)
|
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|
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|
Symmetry Independent Centres
|
|||
|
----------------------------
|
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|
3 : 0.00000000 0.00000000 -0.38937234 Isotope 1
|
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1 : 0.00000000 0.00000000 2.71062766 Isotope 1
|
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|
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|
The following elements were found: X Y
|
|||
|
|
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|
|
|||
|
SYMGRP: Point group information
|
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|
-------------------------------
|
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|
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|
@ Full point group is: C(oo,v)
|
|||
|
@ 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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|
|||
|
Reflection in the yz-plane
|
|||
|
Reflection in the xz-plane
|
|||
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|
|||
|
* Group multiplication table
|
|||
|
|
|||
|
| E C2z Oxz Oyz
|
|||
|
-----+--------------------
|
|||
|
E | E C2z Oxz Oyz
|
|||
|
C2z | C2z E Oyz Oxz
|
|||
|
Oxz | Oxz Oyz E C2z
|
|||
|
Oyz | Oyz Oxz C2z E
|
|||
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|
|||
|
* Character table
|
|||
|
|
|||
|
| E C2z Oxz Oyz
|
|||
|
-----+--------------------
|
|||
|
A1 | 1 1 1 1
|
|||
|
B1 | 1 -1 1 -1
|
|||
|
B2 | 1 -1 -1 1
|
|||
|
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
|
|||
|
---------------
|
|||
|
|
|||
|
Li 7.016005
|
|||
|
H 1.007825
|
|||
|
|
|||
|
Total mass: 8.023830 amu
|
|||
|
Natural abundance: 92.486 %
|
|||
|
|
|||
|
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
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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-pVQZ" from the basis set library.
|
|||
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|
|||
|
label atoms charge prim cont basis
|
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|
----------------------------------------------------------------------
|
|||
|
Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
|||
|
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
|
|||
|
----------------------------------------------------------------------
|
|||
|
total: 2 4.0000 120 105
|
|||
|
----------------------------------------------------------------------
|
|||
|
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
|
|||
|
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.3893723446
|
|||
|
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.7106276554
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 2 2 2 0
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 Li z 3
|
|||
|
2 H z 6
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
3 Li x 1
|
|||
|
4 H x 4
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
5 Li y 2
|
|||
|
6 H y 5
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
Li H
|
|||
|
------ ------
|
|||
|
Li : 0.000000
|
|||
|
H : 1.640449 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
|
|||
|
between atoms 2 and 1, "H " and "Li ".
|
|||
|
|
|||
|
Min HX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: H Li 1.640449
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 2.371477 0.000000 1.000000 0.000000
|
|||
|
IC 2.371477 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 213107.26 MHz ( 7.108493 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 0.967741935484 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 46 24 24 11
|
|||
|
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 Li s 1
|
|||
|
2 Li s 2
|
|||
|
3 Li s 3
|
|||
|
4 Li s 4
|
|||
|
5 Li s 5
|
|||
|
6 Li pz 8
|
|||
|
7 Li pz 11
|
|||
|
8 Li pz 14
|
|||
|
9 Li pz 17
|
|||
|
10 Li dxx 18
|
|||
|
11 Li dyy 21
|
|||
|
12 Li dzz 23
|
|||
|
13 Li dxx 24
|
|||
|
14 Li dyy 27
|
|||
|
15 Li dzz 29
|
|||
|
16 Li dxx 30
|
|||
|
17 Li dyy 33
|
|||
|
18 Li dzz 35
|
|||
|
19 Li fxxz 38
|
|||
|
20 Li fyyz 43
|
|||
|
21 Li fzzz 45
|
|||
|
22 Li fxxz 48
|
|||
|
23 Li fyyz 53
|
|||
|
24 Li fzzz 55
|
|||
|
25 Li g500 56
|
|||
|
26 Li g500 59
|
|||
|
27 Li g500 61
|
|||
|
28 Li g500 66
|
|||
|
29 Li g500 68
|
|||
|
30 Li g500 70
|
|||
|
31 H s 71
|
|||
|
32 H s 72
|
|||
|
33 H s 73
|
|||
|
34 H s 74
|
|||
|
35 H pz 77
|
|||
|
36 H pz 80
|
|||
|
37 H pz 83
|
|||
|
38 H dxx 84
|
|||
|
39 H dyy 87
|
|||
|
40 H dzz 89
|
|||
|
41 H dxx 90
|
|||
|
42 H dyy 93
|
|||
|
43 H dzz 95
|
|||
|
44 H fxxz 98
|
|||
|
45 H fyyz 103
|
|||
|
46 H fzzz 105
|
|||
|
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
47 Li px 6
|
|||
|
48 Li px 9
|
|||
|
49 Li px 12
|
|||
|
50 Li px 15
|
|||
|
51 Li dxz 20
|
|||
|
52 Li dxz 26
|
|||
|
53 Li dxz 32
|
|||
|
54 Li fxxx 36
|
|||
|
55 Li fxyy 39
|
|||
|
56 Li fxzz 41
|
|||
|
57 Li fxxx 46
|
|||
|
58 Li fxyy 49
|
|||
|
59 Li fxzz 51
|
|||
|
60 Li g500 58
|
|||
|
61 Li g500 63
|
|||
|
62 Li g500 65
|
|||
|
63 H px 75
|
|||
|
64 H px 78
|
|||
|
65 H px 81
|
|||
|
66 H dxz 86
|
|||
|
67 H dxz 92
|
|||
|
68 H fxxx 96
|
|||
|
69 H fxyy 99
|
|||
|
70 H fxzz 101
|
|||
|
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
71 Li py 7
|
|||
|
72 Li py 10
|
|||
|
73 Li py 13
|
|||
|
74 Li py 16
|
|||
|
75 Li dyz 22
|
|||
|
76 Li dyz 28
|
|||
|
77 Li dyz 34
|
|||
|
78 Li fxxy 37
|
|||
|
79 Li fyyy 42
|
|||
|
80 Li fyzz 44
|
|||
|
81 Li fxxy 47
|
|||
|
82 Li fyyy 52
|
|||
|
83 Li fyzz 54
|
|||
|
84 Li g500 60
|
|||
|
85 Li g500 67
|
|||
|
86 Li g500 69
|
|||
|
87 H py 76
|
|||
|
88 H py 79
|
|||
|
89 H py 82
|
|||
|
90 H dyz 88
|
|||
|
91 H dyz 94
|
|||
|
92 H fxxy 97
|
|||
|
93 H fyyy 102
|
|||
|
94 H fyzz 104
|
|||
|
|
|||
|
|
|||
|
Symmetry A2 ( 4)
|
|||
|
|
|||
|
95 Li dxy 19
|
|||
|
96 Li dxy 25
|
|||
|
97 Li dxy 31
|
|||
|
98 Li fxyz 40
|
|||
|
99 Li fxyz 50
|
|||
|
100 Li g500 57
|
|||
|
101 Li g500 62
|
|||
|
102 Li g500 64
|
|||
|
103 H dxy 85
|
|||
|
104 H dxy 91
|
|||
|
105 H fxyz 100
|
|||
|
|
|||
|
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 1.54251062 3.92067068 13.07794967
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% )
|
|||
|
HERMIT - Megabytes written: 40.878
|
|||
|
|
|||
|
Time used in TWOINT is 1.27 seconds
|
|||
|
Total CPU time used in HERMIT: 1.43 seconds
|
|||
|
Total wall time used in HERMIT: 0.37 seconds
|
|||
|
|
|||
|
|
|||
|
.----------------------------------.
|
|||
|
| End of Integral Section (HERMIT) |
|
|||
|
`----------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.--------------------------------------------.
|
|||
|
| Starting in Wave Function Section (SIRIUS) |
|
|||
|
`--------------------------------------------'
|
|||
|
|
|||
|
NCCEXCI for singlet: 3 3 3 3
|
|||
|
NCCEXCI for triplet: 3 3 3 3
|
|||
|
|
|||
|
*** Output from Huckel module :
|
|||
|
|
|||
|
Using EWMO model: T
|
|||
|
Using EHT model: F
|
|||
|
Number of Huckel orbitals each symmetry: 4 1 1 0
|
|||
|
|
|||
|
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
|||
|
which normally is better than Extended Huckel Theory.
|
|||
|
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 1
|
|||
|
-2.482649 -0.579802 -0.170265 -0.071283
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 2
|
|||
|
-0.130000
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 3
|
|||
|
-0.130000
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Sat Jan 18 07:40:53 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 4
|
|||
|
@ Number of electrons in active shells 0
|
|||
|
@ Total charge of the molecule 0
|
|||
|
|
|||
|
@ Spin multiplicity and 2 M_S 1 0
|
|||
|
@ Total number of symmetries 4 (point group: C2v)
|
|||
|
@ Reference state symmetry 1 (irrep name : A1 )
|
|||
|
|
|||
|
Orbital specifications
|
|||
|
======================
|
|||
|
@ Abelian symmetry species All | 1 2 3 4
|
|||
|
@ | A1 B1 B2 A2
|
|||
|
--- | --- --- --- ---
|
|||
|
@ Total number of orbitals 105 | 46 24 24 11
|
|||
|
@ Number of basis functions 105 | 46 24 24 11
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 2 | 2 0 0 0
|
|||
|
|
|||
|
Maximum number of Fock iterations 0
|
|||
|
Maximum number of DIIS iterations 60
|
|||
|
Maximum number of QC-SCF iterations 60
|
|||
|
Threshold for SCF convergence 1.00D-06
|
|||
|
|
|||
|
|
|||
|
Changes of defaults for CC:
|
|||
|
---------------------------
|
|||
|
|
|||
|
|
|||
|
-Iterative triple excitations included
|
|||
|
-Excitation energies calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***********************************************
|
|||
|
***** DIIS acceleration of SCF iterations *****
|
|||
|
***********************************************
|
|||
|
|
|||
|
C1-DIIS algorithm; max error vectors = 8
|
|||
|
|
|||
|
Automatic occupation of symmetries with 4 electrons.
|
|||
|
|
|||
|
Iter Total energy Error norm Delta(E) SCF occupation
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
|
|||
|
Calculating AOSUPINT
|
|||
|
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
|||
|
Threshold for discarding integrals : 1.00D-12 )
|
|||
|
CPU time used in FORMSUP is 0.78 seconds
|
|||
|
WALL time used in FORMSUP is 0.20 seconds
|
|||
|
@ 1 -7.93644204657 7.50D-01 -7.94D+00 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.964267
|
|||
|
@ MULPOP Li 0.65; H -0.65;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -7.98339822739 1.56D-01 -4.70D-02 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.995543
|
|||
|
@ MULPOP Li 0.43; H -0.43;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -7.98696656928 2.41D-02 -3.57D-03 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.001232
|
|||
|
@ MULPOP Li 0.32; H -0.32;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -7.98709583045 3.56D-03 -1.29D-04 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.001714
|
|||
|
@ MULPOP Li 0.29; H -0.29;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -7.98710060790 7.84D-04 -4.78D-06 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.001654
|
|||
|
@ MULPOP Li 0.29; H -0.29;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -7.98710094795 1.80D-04 -3.40D-07 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.001637
|
|||
|
@ MULPOP Li 0.29; H -0.29;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -7.98710096752 3.81D-05 -1.96D-08 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.001633
|
|||
|
@ MULPOP Li 0.29; H -0.29;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -7.98710096836 2.77D-06 -8.39D-10 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.001632
|
|||
|
@ MULPOP Li 0.29; H -0.29;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -7.98710096836 2.75D-07 -2.77D-12 2 0 0 0
|
|||
|
|
|||
|
@ *** DIIS converged in 9 iterations !
|
|||
|
@ Converged SCF energy, gradient: -7.987100968361 2.75D-07
|
|||
|
- total time used in SIRFCK : 0.00 seconds
|
|||
|
|
|||
|
|
|||
|
*** SCF orbital energy analysis ***
|
|||
|
|
|||
|
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
|||
|
|
|||
|
Number of electrons : 4
|
|||
|
Orbital occupations : 2 0 0 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 A1 -2.44930716 -0.29922167 -0.00538980 0.05201170 0.05763227
|
|||
|
0.14145164 0.16667795 0.17569841 0.22494956 0.32783945
|
|||
|
0.39348197 0.41116979 0.45498574 0.50571645 0.55234511
|
|||
|
0.65901063 0.74523125 0.81300338 0.96349374 0.99056469
|
|||
|
1.23756712 1.23780297
|
|||
|
|
|||
|
2 B1 0.02904272 0.09890633 0.17426595 0.27905649 0.45715439
|
|||
|
0.48633769 0.49222019 0.65350372 0.95387149 1.00176755
|
|||
|
1.24096929 1.29323918 1.34198448 1.45233747 1.49568259
|
|||
|
1.97244965 2.32970006 3.13462417 4.30597758 4.90517106
|
|||
|
|
|||
|
3 B2 0.02904272 0.09890633 0.17426595 0.27905649 0.45715439
|
|||
|
0.48633769 0.49222019 0.65350372 0.95387149 1.00176755
|
|||
|
1.24096929 1.29323918 1.34198448 1.45233747 1.49568259
|
|||
|
1.97244965 2.32970006 3.13462417 4.30597758 4.90517106
|
|||
|
|
|||
|
4 A2 0.16667795 0.45498574 0.50571645 0.99056469 1.23756712
|
|||
|
1.23780297 1.35427555 1.96771559 2.56742458 6.33695473
|
|||
|
8.52483314
|
|||
|
|
|||
|
E(LUMO) : -0.00538980 au (symmetry 1)
|
|||
|
- E(HOMO) : -0.29922167 au (symmetry 1)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.29383187 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 1.174 0.295
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -7.987100968361
|
|||
|
@ Nuclear repulsion: 0.967741935484
|
|||
|
@ Electronic energy: -8.954842903845
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000274821
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Sat Jan 18 07:40:54 2020
|
|||
|
Host name : nazare094.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 18Jan20 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (A1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 Li :s 1.0025 -0.0057 -0.0071 0.0571 -0.0042 -0.0393 -0.0000
|
|||
|
2 Li :s 0.0093 0.1765 -0.1011 -0.0220 -0.0604 -0.0611 -0.0000
|
|||
|
3 Li :s 0.0246 0.0479 -8.5237 36.2474 1.4067 -24.8591 -0.0000
|
|||
|
4 Li :s -0.0063 0.3996 15.0025 -64.6025 -2.1416 43.0178 0.0000
|
|||
|
5 Li :s 0.0004 0.0289 -2.2488 6.7442 -0.1384 -3.1551 -0.0000
|
|||
|
6 Li :pz -0.0214 0.0615 0.0327 0.0256 0.0364 0.0126 -0.0000
|
|||
|
7 Li :pz 0.0364 0.1358 0.0821 0.0372 -0.0094 -0.1995 -0.0000
|
|||
|
8 Li :pz 0.0026 0.0663 0.0341 0.4045 1.6311 0.9539 0.0000
|
|||
|
9 Li :pz -0.0007 0.0085 0.4855 -0.0358 -1.5987 -0.5809 -0.0000
|
|||
|
10 Li :dxx -0.0002 -0.0040 0.0280 -0.0579 -0.0451 0.2004 -0.4004
|
|||
|
11 Li :dyy -0.0002 -0.0040 0.0280 -0.0579 -0.0451 0.2004 0.4004
|
|||
|
12 Li :dzz -0.0019 0.0099 -0.0059 -0.0965 0.1085 -0.2899 -0.0000
|
|||
|
13 Li :dxx -0.0054 -0.0113 -0.1330 0.2994 0.2047 -0.9212 1.7954
|
|||
|
14 Li :dyy -0.0054 -0.0113 -0.1330 0.2994 0.2047 -0.9212 -1.7954
|
|||
|
15 Li :dzz -0.0069 -0.0045 0.0034 0.4704 -0.3819 1.3189 0.0000
|
|||
|
16 Li :dxx 0.0006 -0.0366 -1.6210 7.0951 0.1481 -4.5005 -0.9006
|
|||
|
17 Li :dyy 0.0006 -0.0366 -1.6210 7.0951 0.1481 -4.5005 0.9006
|
|||
|
18 Li :dzz 0.0003 -0.0213 -1.7114 6.9927 0.5096 -5.7953 -0.0000
|
|||
|
19 Li :fxxz -0.0023 -0.0020 -0.0007 0.0034 0.0146 0.0168 -0.0139
|
|||
|
20 Li :fyyz -0.0023 -0.0020 -0.0007 0.0034 0.0146 0.0168 0.0139
|
|||
|
21 Li :fzzz -0.0033 0.0037 -0.0024 0.0047 0.0257 0.0163 0.0000
|
|||
|
22 Li :fxxz -0.0032 -0.0042 0.0077 -0.0070 -0.0603 -0.0686 0.0434
|
|||
|
23 Li :fyyz -0.0032 -0.0042 0.0077 -0.0070 -0.0603 -0.0686 -0.0434
|
|||
|
24 Li :fzzz -0.0034 -0.0013 0.0036 -0.0048 -0.0347 -0.0458 -0.0000
|
|||
|
25 Li :g500 0.0003 0.0000 0.0066 -0.0077 -0.0154 0.0600 -0.1368
|
|||
|
26 Li :g500 0.0006 0.0001 0.0132 -0.0155 -0.0309 0.1201 0.0000
|
|||
|
27 Li :g500 0.0008 0.0003 0.0025 -0.0290 0.0144 -0.0491 -0.1365
|
|||
|
28 Li :g500 0.0003 0.0000 0.0066 -0.0077 -0.0154 0.0600 0.1368
|
|||
|
29 Li :g500 0.0008 0.0003 0.0025 -0.0290 0.0144 -0.0491 0.1365
|
|||
|
30 Li :g500 0.0002 0.0017 -0.0051 -0.0205 0.0355 -0.1092 -0.0000
|
|||
|
31 H :s 0.0061 0.7641 0.1221 0.0086 0.1466 -0.1811 0.0000
|
|||
|
32 H :s -0.0007 -0.0311 -0.0013 -0.0029 -0.0182 0.0491 0.0000
|
|||
|
33 H :s 0.0048 -0.1222 -0.0112 0.0022 -0.0254 -0.1612 -0.0000
|
|||
|
34 H :s -0.0000 0.0401 0.0987 -0.0297 -0.5470 0.4511 0.0000
|
|||
|
35 H :pz 0.0012 0.0005 0.0043 -0.0024 -0.0089 0.0235 -0.0000
|
|||
|
36 H :pz -0.0050 -0.0091 -0.0161 0.0103 0.0298 -0.0886 0.0000
|
|||
|
37 H :pz -0.0027 0.0011 -0.0053 0.0069 0.0633 0.0496 -0.0000
|
|||
|
|
|||
|
Orbital 8 9 10 11 12
|
|||
|
1 Li :s 0.0857 0.0301 -0.0336 -0.0065 0.0182
|
|||
|
2 Li :s 0.3403 0.0217 -0.0413 0.1564 0.2784
|
|||
|
3 Li :s 62.0780 3.8583 -26.2106 -49.7940 -48.4483
|
|||
|
4 Li :s -106.2960 -10.7590 40.0492 88.9946 83.3080
|
|||
|
5 Li :s 6.9957 0.9175 -1.9349 -4.3988 -3.9693
|
|||
|
6 Li :pz -0.0242 0.0474 -0.0919 -0.0135 0.0078
|
|||
|
7 Li :pz -0.2980 -0.0424 -2.1416 0.7408 -0.1572
|
|||
|
8 Li :pz 0.7334 -4.6224 -1.3356 1.1885 -1.1447
|
|||
|
9 Li :pz -0.2838 1.1725 -0.1432 -0.0969 0.2473
|
|||
|
10 Li :dxx -0.0135 0.1512 0.0775 0.1359 -0.4780
|
|||
|
11 Li :dyy -0.0135 0.1512 0.0775 0.1359 -0.4780
|
|||
|
12 Li :dzz -0.1772 -0.3875 -0.2685 -0.6979 0.4419
|
|||
|
13 Li :dxx 0.1271 -0.6808 -0.3943 -0.7604 2.1479
|
|||
|
14 Li :dyy 0.1271 -0.6808 -0.3943 -0.7604 2.1479
|
|||
|
15 Li :dzz 0.9587 1.4345 1.2361 3.2717 -2.3228
|
|||
|
16 Li :dxx 12.4432 1.4567 -4.8081 -10.7764 -10.8121
|
|||
|
17 Li :dyy 12.4432 1.4567 -4.8081 -10.7764 -10.8121
|
|||
|
18 Li :dzz 12.0642 -0.5991 -6.8232 -10.9550 -10.0907
|
|||
|
19 Li :fxxz 0.0137 -0.0350 0.0505 -0.0215 -0.0209
|
|||
|
20 Li :fyyz 0.0137 -0.0350 0.0505 -0.0215 -0.0209
|
|||
|
21 Li :fzzz 0.0221 -0.0548 0.0626 -0.0254 -0.0277
|
|||
|
22 Li :fxxz -0.0645 0.1588 -0.1448 0.0239 0.0820
|
|||
|
23 Li :fyyz -0.0645 0.1588 -0.1448 0.0239 0.0820
|
|||
|
24 Li :fzzz -0.0388 0.0370 -0.2384 0.0493 0.0740
|
|||
|
25 Li :g500 0.0145 0.0536 0.0207 0.0424 -0.1725
|
|||
|
26 Li :g500 0.0289 0.1072 0.0413 0.0848 -0.3449
|
|||
|
27 Li :g500 -0.0334 -0.0561 -0.0785 -0.2123 -0.0144
|
|||
|
28 Li :g500 0.0145 0.0536 0.0207 0.0424 -0.1725
|
|||
|
29 Li :g500 -0.0334 -0.0561 -0.0785 -0.2123 -0.0144
|
|||
|
30 Li :g500 -0.0436 -0.1269 -0.1059 -0.2563 0.1561
|
|||
|
31 H :s -0.0367 0.3983 0.3024 0.1284 -0.1550
|
|||
|
32 H :s 0.0040 0.0884 0.1199 -0.0038 0.0095
|
|||
|
33 H :s -0.0637 -0.5271 -0.9684 0.4284 -0.2287
|
|||
|
34 H :s -0.1841 5.2237 6.9106 -3.5781 1.6297
|
|||
|
35 H :pz -0.0060 -0.0613 -0.1609 0.1824 -0.0788
|
|||
|
36 H :pz 0.0180 0.2271 0.6170 -0.6897 0.2849
|
|||
|
37 H :pz 0.0378 -0.3811 -0.3453 0.3373 -0.2275
|
|||
|
41 H :dxx -0.0002 0.0429 0.0606 -0.0249 0.0148
|
|||
|
42 H :dyy -0.0002 0.0429 0.0606 -0.0249 0.0148
|
|||
|
43 H :dzz -0.0056 0.0553 0.0480 -0.0389 0.0317
|
|||
|
44 H :fxxz -0.0018 -0.0232 -0.0611 0.0679 -0.0290
|
|||
|
45 H :fyyz -0.0018 -0.0232 -0.0611 0.0679 -0.0290
|
|||
|
46 H :fzzz -0.0023 -0.0220 -0.0611 0.0707 -0.0298
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 Li :px 0.0206 0.0710 -0.0267 -0.1025 -0.0278 0.0000 0.0218
|
|||
|
2 Li :px 0.1764 -0.2796 -0.0618 -1.6727 -0.1643 -0.0000 0.1126
|
|||
|
3 Li :px -0.4385 2.1076 -0.2537 2.8258 0.1630 -0.0000 0.0152
|
|||
|
4 Li :px 1.2044 -1.3426 0.0985 -0.9816 -0.0456 0.0000 -0.0098
|
|||
|
5 Li :dxz -0.0909 -0.0982 -0.7972 -0.0950 1.5945 -0.0000 -0.9688
|
|||
|
6 Li :dxz 0.3998 0.4106 3.5759 0.5311 -7.3425 0.0000 4.5827
|
|||
|
7 Li :dxz -0.1987 -0.3104 -1.7532 -0.0728 1.6164 -0.0000 -0.8641
|
|||
|
8 Li :fxxx -0.0086 0.0294 0.0041 0.0755 0.0327 0.0812 0.0604
|
|||
|
9 Li :fxyy -0.0086 0.0294 0.0041 0.0755 0.0327 -0.2436 0.0604
|
|||
|
10 Li :fxzz -0.0103 0.0266 -0.0278 0.0886 -0.1022 0.0000 -0.2201
|
|||
|
11 Li :fxxx 0.0215 -0.0652 -0.0140 -0.1897 -0.1140 -0.2625 -0.1962
|
|||
|
12 Li :fxyy 0.0215 -0.0652 -0.0140 -0.1897 -0.1140 0.7876 -0.1962
|
|||
|
13 Li :fxzz 0.0255 -0.0569 0.0804 -0.2290 0.4615 0.0000 0.7507
|
|||
|
14 Li :g500 -0.0313 -0.0321 -0.2725 -0.0345 0.5554 0.0067 -0.3374
|
|||
|
15 Li :g500 -0.0313 -0.0321 -0.2725 -0.0345 0.5554 -0.0201 -0.3374
|
|||
|
16 Li :g500 -0.0312 -0.0320 -0.2716 -0.0361 0.5612 -0.0000 -0.3332
|
|||
|
17 H :px -0.0003 0.0033 -0.0088 0.0061 -0.0523 -0.0000 -0.1136
|
|||
|
18 H :px 0.0036 -0.0079 0.0257 -0.0282 0.1861 0.0000 0.4549
|
|||
|
19 H :px 0.0028 0.0136 -0.0409 0.0137 -0.1727 -0.0000 -0.3063
|
|||
|
21 H :dxz -0.0019 0.0001 -0.0082 0.0071 0.0046 -0.0000 -0.0249
|
|||
|
22 H :fxxx -0.0002 0.0011 -0.0026 0.0027 -0.0202 0.0000 -0.0442
|
|||
|
23 H :fxyy -0.0002 0.0011 -0.0026 0.0027 -0.0202 -0.0000 -0.0442
|
|||
|
24 H :fxzz -0.0002 0.0009 -0.0028 0.0016 -0.0161 -0.0000 -0.0402
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 Li :px -0.3412 -0.0042 -0.0495
|
|||
|
2 Li :px 0.1846 -0.5435 -0.3787
|
|||
|
3 Li :px -2.3636 0.1752 -0.0354
|
|||
|
4 Li :px 0.6403 -0.0349 0.0084
|
|||
|
5 Li :dxz 0.1409 1.4777 -2.7811
|
|||
|
6 Li :dxz -0.3172 -6.3685 10.0635
|
|||
|
7 Li :dxz 0.0225 0.5876 -1.3359
|
|||
|
8 Li :fxxx -0.1723 -0.0013 -0.0107
|
|||
|
9 Li :fxyy -0.1723 -0.0013 -0.0107
|
|||
|
10 Li :fxzz -0.1847 -0.0060 0.1037
|
|||
|
11 Li :fxxx 0.4781 0.0800 0.0762
|
|||
|
12 Li :fxyy 0.4781 0.0800 0.0762
|
|||
|
13 Li :fxzz 0.5136 -0.6207 -0.2297
|
|||
|
14 Li :g500 0.0367 0.4796 -0.9743
|
|||
|
15 Li :g500 0.0367 0.4796 -0.9743
|
|||
|
16 Li :g500 0.0382 0.5013 -0.9780
|
|||
|
17 H :px -0.0223 0.9944 0.3288
|
|||
|
18 H :px 0.0854 -3.6606 -1.2182
|
|||
|
19 H :px -0.0604 2.6560 0.9260
|
|||
|
21 H :dxz -0.0090 -0.0003 -0.0244
|
|||
|
22 H :fxxx -0.0086 0.3682 0.1234
|
|||
|
23 H :fxyy -0.0086 0.3682 0.1234
|
|||
|
24 H :fxzz -0.0071 0.3705 0.1208
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 Li :py 0.0206 0.0710 -0.0267 -0.1025 -0.0278 0.0000 0.0218
|
|||
|
2 Li :py 0.1764 -0.2796 -0.0618 -1.6727 -0.1643 -0.0000 0.1126
|
|||
|
3 Li :py -0.4385 2.1076 -0.2537 2.8258 0.1630 -0.0000 0.0152
|
|||
|
4 Li :py 1.2044 -1.3426 0.0985 -0.9816 -0.0456 0.0000 -0.0098
|
|||
|
5 Li :dyz -0.0909 -0.0982 -0.7972 -0.0950 1.5945 -0.0000 -0.9688
|
|||
|
6 Li :dyz 0.3998 0.4106 3.5759 0.5311 -7.3425 0.0000 4.5827
|
|||
|
7 Li :dyz -0.1987 -0.3104 -1.7532 -0.0728 1.6164 -0.0000 -0.8641
|
|||
|
8 Li :fxxy -0.0086 0.0294 0.0041 0.0755 0.0327 -0.2436 0.0604
|
|||
|
9 Li :fyyy -0.0086 0.0294 0.0041 0.0755 0.0327 0.0812 0.0604
|
|||
|
10 Li :fyzz -0.0103 0.0266 -0.0278 0.0886 -0.1022 0.0000 -0.2201
|
|||
|
11 Li :fxxy 0.0215 -0.0652 -0.0140 -0.1897 -0.1140 0.7876 -0.1962
|
|||
|
12 Li :fyyy 0.0215 -0.0652 -0.0140 -0.1897 -0.1140 -0.2625 -0.1962
|
|||
|
13 Li :fyzz 0.0255 -0.0569 0.0804 -0.2290 0.4615 0.0000 0.7507
|
|||
|
14 Li :g500 -0.0313 -0.0321 -0.2725 -0.0345 0.5554 -0.0201 -0.3374
|
|||
|
15 Li :g500 -0.0313 -0.0321 -0.2725 -0.0345 0.5554 0.0067 -0.3374
|
|||
|
16 Li :g500 -0.0312 -0.0320 -0.2716 -0.0361 0.5612 0.0000 -0.3332
|
|||
|
17 H :py -0.0003 0.0033 -0.0088 0.0061 -0.0523 -0.0000 -0.1136
|
|||
|
18 H :py 0.0036 -0.0079 0.0257 -0.0282 0.1861 0.0000 0.4549
|
|||
|
19 H :py 0.0028 0.0136 -0.0409 0.0137 -0.1727 -0.0000 -0.3063
|
|||
|
21 H :dyz -0.0019 0.0001 -0.0082 0.0071 0.0046 0.0000 -0.0249
|
|||
|
22 H :fxxy -0.0002 0.0011 -0.0026 0.0027 -0.0202 -0.0000 -0.0442
|
|||
|
23 H :fyyy -0.0002 0.0011 -0.0026 0.0027 -0.0202 0.0000 -0.0442
|
|||
|
24 H :fyzz -0.0002 0.0009 -0.0028 0.0016 -0.0161 -0.0000 -0.0402
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 Li :py -0.3412 -0.0042 -0.0495
|
|||
|
2 Li :py 0.1846 -0.5435 -0.3787
|
|||
|
3 Li :py -2.3636 0.1752 -0.0354
|
|||
|
4 Li :py 0.6403 -0.0349 0.0084
|
|||
|
5 Li :dyz 0.1409 1.4777 -2.7811
|
|||
|
6 Li :dyz -0.3172 -6.3685 10.0635
|
|||
|
7 Li :dyz 0.0225 0.5876 -1.3359
|
|||
|
8 Li :fxxy -0.1723 -0.0013 -0.0107
|
|||
|
9 Li :fyyy -0.1723 -0.0013 -0.0107
|
|||
|
10 Li :fyzz -0.1847 -0.0060 0.1037
|
|||
|
11 Li :fxxy 0.4781 0.0800 0.0762
|
|||
|
12 Li :fyyy 0.4781 0.0800 0.0762
|
|||
|
13 Li :fyzz 0.5136 -0.6207 -0.2297
|
|||
|
14 Li :g500 0.0367 0.4796 -0.9743
|
|||
|
15 Li :g500 0.0367 0.4796 -0.9743
|
|||
|
16 Li :g500 0.0382 0.5013 -0.9780
|
|||
|
17 H :py -0.0223 0.9944 0.3288
|
|||
|
18 H :py 0.0854 -3.6606 -1.2182
|
|||
|
19 H :py -0.0604 2.6560 0.9260
|
|||
|
21 H :dyz -0.0090 -0.0003 -0.0244
|
|||
|
22 H :fxxy -0.0086 0.3682 0.1234
|
|||
|
23 H :fyyy -0.0086 0.3682 0.1234
|
|||
|
24 H :fyzz -0.0071 0.3705 0.1208
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 Li :dxy -0.8008 -1.6840 -0.7968 3.0955 0.0000 -0.0914 0.2374
|
|||
|
2 Li :dxy 3.5909 7.8002 3.7590 -11.5142 -0.0000 0.3568 -0.8589
|
|||
|
3 Li :dxy -1.8013 -1.6665 -0.7341 1.4464 0.0000 -0.0406 0.0907
|
|||
|
4 Li :fxyz -0.0279 0.1544 -0.3659 -0.1458 0.0000 -0.4246 1.5277
|
|||
|
5 Li :fxyz 0.0868 -0.5825 1.1437 0.0828 -0.0000 0.3223 -0.9788
|
|||
|
6 Li :g500 -0.2736 -0.5878 -0.2766 1.0738 0.2887 -0.1400 0.0559
|
|||
|
7 Li :g500 -0.2736 -0.5878 -0.2766 1.0738 -0.2887 -0.1400 0.0559
|
|||
|
8 Li :g500 -0.2730 -0.5784 -0.3060 1.0792 -0.0000 0.6072 0.2505
|
|||
|
10 H :dxy -0.0014 0.0051 -0.0055 -0.0020 -0.0000 -0.0364 0.0265
|
|||
|
11 H :fxyz -0.0004 0.0007 -0.0036 0.0007 -0.0000 0.0157 0.0104
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 Li :dxy -0.8272 -0.0566 0.1055
|
|||
|
2 Li :dxy 9.9416 0.2200 -0.2914
|
|||
|
3 Li :dxy -0.9608 -0.0105 0.0299
|
|||
|
4 Li :fxyz 0.0039 -0.3154 0.1890
|
|||
|
5 Li :fxyz -0.0074 -0.0273 -0.1009
|
|||
|
6 Li :g500 -1.0976 0.0068 0.0174
|
|||
|
7 Li :g500 -1.0976 0.0068 0.0174
|
|||
|
8 Li :g500 -1.1012 -0.3328 0.1023
|
|||
|
9 H :dxy -0.0008 -0.1533 -0.0502
|
|||
|
10 H :dxy 0.0074 1.2419 -0.0700
|
|||
|
11 H :fxyz -0.0033 0.0095 1.0124
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 1.23 seconds
|
|||
|
Total wall time used in SIRIUS : 0.31 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Sat Jan 18 07:40:54 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 *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 88
|
|||
|
Number of t2 amplitudes : 6521
|
|||
|
Total number of amplitudes in ccsd : 6609
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -8.0448743986366988
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -8.0448704271609284
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -8.0450034815161651
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -8.0450099675237681
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -8.0450059131054523
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -8.0450070512282679
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -8.0450071828774909
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -8.0450071189907550
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -8.0450071230648472
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -8.045007123065
|
|||
|
Final 2-norm of the CC vector function: 6.13184621D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9871009684
|
|||
|
|
|||
|
Total MP2 energy: -8.0448743986
|
|||
|
|
|||
|
Total CC2 energy: -8.0450071231
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 6609
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 45
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 46
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 47
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1400105077 3.8098797198
|
|||
|
2 0.2264094479 6.1609144752
|
|||
|
3 0.2421078890 6.5880907866
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.904996615315472
|
|||
|
@@ 1 2 -7.818597675179128
|
|||
|
@@ 1 3 -7.802899234112170
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.8099 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6613
|
|||
|
|
|||
|
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 | 45 | | 0.862729 |
|
|||
|
| 1 1 | 2 2 | 46 | | 0.346665 |
|
|||
|
| 1 1 | 3 2 | 47 | | 0.244301 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.083907 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.047247 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.100782 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.060654 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.062649 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.049378 |
|
|||
|
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.042768 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9775
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195551
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041952
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1609 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6586 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3414 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6941
|
|||
|
|
|||
|
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 | 45 | | -0.223528 |
|
|||
|
| 1 1 | 2 2 | 46 | | 0.796126 |
|
|||
|
| 1 1 | 3 2 | 47 | | -0.459510 |
|
|||
|
| 1 1 | 6 2 | 50 | | -0.213414 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.072741 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.056822 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.083866 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.054512 |
|
|||
|
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.071241 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.056223 |
|
|||
|
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.042044 |
|
|||
|
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.041882 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9853
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195610
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041672
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5881 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0976 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9024 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9624
|
|||
|
|
|||
|
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 | 45 | | -0.399360 |
|
|||
|
| 1 1 | 2 2 | 46 | | 0.328207 |
|
|||
|
| 1 1 | 3 2 | 47 | | 0.803867 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.049205 |
|
|||
|
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.079760 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.060284 |
|
|||
|
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.071631 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.052619 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9663
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196059
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039509
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 13130
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 45
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 46
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 47
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1210847901 3.2948847462
|
|||
|
2 0.2110190622 5.7421207765
|
|||
|
3 0.2341493033 6.3715266536
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.923922332934050
|
|||
|
@@ 1 2 -7.833988060890102
|
|||
|
@@ 1 3 -7.810857819802345
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.2949 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4679 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0059 % / 0.5262 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.6724
|
|||
|
|
|||
|
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 | 45 | | 0.818727 |
|
|||
|
| 1 1 | 2 2 | 46 | | 0.291685 |
|
|||
|
| 1 1 | 3 2 | 47 | | 0.370002 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.022689 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.025997 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.025863 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.023785 |
|
|||
|
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.019806 |
|
|||
|
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.019164 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9463
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199467
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014589
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.7421 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2646 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0021 % / 0.7333 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.6181
|
|||
|
|
|||
|
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 | 46 | | -0.612184 |
|
|||
|
| 1 1 | 3 2 | 47 | | 0.645462 |
|
|||
|
| 1 1 | 4 2 | 48 | | -0.221430 |
|
|||
|
| 1 1 | 7 2 | 51 | | 0.267962 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.023814 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.032886 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.027602 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.023103 |
|
|||
|
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.024552 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.021550 |
|
|||
|
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.020480 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.021372 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9577
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199263
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017151
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3715 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8785 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0031 % / 1.1185 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3895
|
|||
|
|
|||
|
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 | 45 | | -0.540978 |
|
|||
|
| 1 1 | 2 2 | 46 | | 0.596616 |
|
|||
|
| 1 1 | 3 2 | 47 | | 0.408177 |
|
|||
|
| 1 1 | 4 2 | 48 | | -0.234094 |
|
|||
|
| 1 1 | 6 2 | 50 | | -0.287580 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.030075 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.053644 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.032414 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.029357 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.022016 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.027508 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.021690 |
|
|||
|
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.023868 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9802
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198875
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021181
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 5328
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 25
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 26
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 27
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1761535736 4.7933825724
|
|||
|
2 0.2536461378 6.9020625100
|
|||
|
3 0.3007508743 8.1838475908
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.868853549420632
|
|||
|
@@ 2 2 -7.791360985230623
|
|||
|
@@ 2 3 -7.744256248809717
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7934 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1478 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8522 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4282
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 25 | | 0.781206 |
|
|||
|
| 2 1 | 2 2 | 26 | | 0.531485 |
|
|||
|
| 2 1 | 3 2 | 27 | | -0.196839 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.080209 |
|
|||
|
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.078914 |
|
|||
|
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.066196 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.061640 |
|
|||
|
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.052146 |
|
|||
|
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.056147 |
|
|||
|
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.049014 |
|
|||
|
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.047492 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195087
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044056
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9021 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3736 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6264 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5404
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 25 | | -0.572036 |
|
|||
|
| 2 1 | 2 2 | 26 | | 0.748411 |
|
|||
|
| 2 1 | 4 2 | 28 | | -0.240399 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.059129 |
|
|||
|
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.066033 |
|
|||
|
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.044546 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.056301 |
|
|||
|
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.043953 |
|
|||
|
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.070204 |
|
|||
|
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.071629 |
|
|||
|
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.058251 |
|
|||
|
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.057245 |
|
|||
|
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.049059 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9896
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195319
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043018
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.1838 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8482 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1518 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8048
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 2 | 27 | | 0.949096 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.068579 |
|
|||
|
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.081989 |
|
|||
|
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.065670 |
|
|||
|
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.086070 |
|
|||
|
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.064242 |
|
|||
|
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.046714 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9645
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195804
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040752
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 10608
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 25
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 26
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 27
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1608875817 4.3779737990
|
|||
|
2 0.2485123056 6.7623638274
|
|||
|
3 0.2861314391 7.7860325229
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.884119541410541
|
|||
|
@@ 2 2 -7.796494817508659
|
|||
|
@@ 2 3 -7.758875684001082
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3780 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3811 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0045 % / 0.6144 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.6718
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 25 | | 0.710771 |
|
|||
|
| 2 1 | 2 2 | 26 | | 0.574354 |
|
|||
|
| 2 1 | 3 2 | 27 | | -0.327737 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.025821 |
|
|||
|
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.028324 |
|
|||
|
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.021762 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.025016 |
|
|||
|
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.020895 |
|
|||
|
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.015742 |
|
|||
|
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.017008 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199380
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015734
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7624 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9331 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0032 % / 1.0637 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6296
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 25 | | 0.685834 |
|
|||
|
| 2 1 | 2 2 | 26 | | -0.628615 |
|
|||
|
| 2 1 | 3 2 | 27 | | 0.232631 |
|
|||
|
| 2 1 | 4 2 | 28 | | 0.233085 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.035487 |
|
|||
|
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.039097 |
|
|||
|
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.028887 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.033574 |
|
|||
|
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027936 |
|
|||
|
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.027127 |
|
|||
|
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.027931 |
|
|||
|
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.021383 |
|
|||
|
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.022769 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9910
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198930
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020658
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7860 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1585 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0030 % / 0.8385 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8550
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 2 | 26 | | 0.403405 |
|
|||
|
| 2 1 | 3 2 | 27 | | 0.878321 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.018961 |
|
|||
|
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.022246 |
|
|||
|
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.018746 |
|
|||
|
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.020750 |
|
|||
|
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.035062 |
|
|||
|
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.034145 |
|
|||
|
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.025974 |
|
|||
|
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.025951 |
|
|||
|
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.026232 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9697
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199157
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018347
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 5328
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 25
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 26
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 27
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1761535736 4.7933825724
|
|||
|
2 0.2536461378 6.9020625100
|
|||
|
3 0.3007508743 8.1838475908
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.868853549420628
|
|||
|
@@ 3 2 -7.791360985230624
|
|||
|
@@ 3 3 -7.744256248809724
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7934 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1478 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8522 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4282
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 25 | | 0.781206 |
|
|||
|
| 3 1 | 2 2 | 26 | | 0.531485 |
|
|||
|
| 3 1 | 3 2 | 27 | | -0.196839 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.080209 |
|
|||
|
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.078914 |
|
|||
|
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.066196 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.061640 |
|
|||
|
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.052146 |
|
|||
|
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.056147 |
|
|||
|
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.049014 |
|
|||
|
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.047492 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195087
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044056
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9021 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3736 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6264 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5404
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 25 | | -0.572036 |
|
|||
|
| 3 1 | 2 2 | 26 | | 0.748411 |
|
|||
|
| 3 1 | 4 2 | 28 | | -0.240399 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.059129 |
|
|||
|
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.066033 |
|
|||
|
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.044546 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.056301 |
|
|||
|
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.043953 |
|
|||
|
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.070204 |
|
|||
|
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.071629 |
|
|||
|
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.058251 |
|
|||
|
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.057245 |
|
|||
|
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.049059 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9896
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195319
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043018
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.1838 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8482 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1518 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8048
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 2 | 27 | | 0.949096 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.068579 |
|
|||
|
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.081989 |
|
|||
|
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.065670 |
|
|||
|
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.086070 |
|
|||
|
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.064242 |
|
|||
|
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.046714 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9645
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195804
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040752
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 10608
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 25
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 26
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 27
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1608875817 4.3779737990
|
|||
|
2 0.2485123056 6.7623638274
|
|||
|
3 0.2861314391 7.7860325229
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.884119541410541
|
|||
|
@@ 3 2 -7.796494817508659
|
|||
|
@@ 3 3 -7.758875684001094
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3780 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3811 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0045 % / 0.6144 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.6718
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 25 | | 0.710771 |
|
|||
|
| 3 1 | 2 2 | 26 | | 0.574354 |
|
|||
|
| 3 1 | 3 2 | 27 | | -0.327737 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.025821 |
|
|||
|
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.028324 |
|
|||
|
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.021762 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.025016 |
|
|||
|
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.020895 |
|
|||
|
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.015742 |
|
|||
|
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.017008 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199380
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015734
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7624 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9331 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0032 % / 1.0637 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6296
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 25 | | 0.685834 |
|
|||
|
| 3 1 | 2 2 | 26 | | -0.628615 |
|
|||
|
| 3 1 | 3 2 | 27 | | 0.232631 |
|
|||
|
| 3 1 | 4 2 | 28 | | 0.233085 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.035487 |
|
|||
|
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.039097 |
|
|||
|
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.028887 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.033574 |
|
|||
|
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027936 |
|
|||
|
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.027127 |
|
|||
|
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.027931 |
|
|||
|
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.021383 |
|
|||
|
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.022769 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9910
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198930
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020658
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7860 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1585 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0030 % / 0.8385 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8550
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 2 | 26 | | 0.403405 |
|
|||
|
| 3 1 | 3 2 | 27 | | 0.878321 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.018961 |
|
|||
|
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.022246 |
|
|||
|
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.018746 |
|
|||
|
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.020750 |
|
|||
|
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.035062 |
|
|||
|
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.034145 |
|
|||
|
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.025974 |
|
|||
|
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.025951 |
|
|||
|
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.026232 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9697
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199157
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018347
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4262
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 12
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2984708607 8.1218052667
|
|||
|
2 0.5603146959 15.2469384683
|
|||
|
3 0.5812402712 15.8163523384
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.746536262337265
|
|||
|
@@ 4 2 -7.484692427176146
|
|||
|
@@ 4 3 -7.463766851845762
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.1218 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3774 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6226 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5424
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 12 | | 0.967456 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.090377 |
|
|||
|
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.092175 |
|
|||
|
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.079692 |
|
|||
|
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.075005 |
|
|||
|
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.064451 |
|
|||
|
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.043179 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195323
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2469 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6927 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3073 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2240
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 2 | 13 | | 0.809469 |
|
|||
|
| 4 1 | 3 2 | 14 | | 0.519865 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.049410 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.072791 |
|
|||
|
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | 0.071713 |
|
|||
|
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.062005 |
|
|||
|
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.056291 |
|
|||
|
| 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | 0.047798 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9735
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194620
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046075
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8164 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2091 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7909 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4579
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 2 | 13 | | 0.533096 |
|
|||
|
| 4 1 | 3 2 | 14 | | -0.813274 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.050985 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.054844 |
|
|||
|
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | 0.051837 |
|
|||
|
| 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | -0.055147 |
|
|||
|
| 4 1 1 1 | 3 11 1 2 | 3 55 | 3495 | -0.058899 |
|
|||
|
| 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | 0.053637 |
|
|||
|
| 4 1 1 1 | 7 11 1 2 | 7 55 | 3499 | -0.057583 |
|
|||
|
| 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | -0.046581 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9843
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195150
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043776
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 8502
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 12
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2995022609 8.1498710932
|
|||
|
2 0.5613573999 15.2753118866
|
|||
|
3 0.5798062776 15.7773313859
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.745504862161033
|
|||
|
@@ 4 2 -7.483649723208740
|
|||
|
@@ 4 3 -7.465200845511237
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.1499 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0824 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0026 % / 0.9150 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3912
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 12 | | 0.985193 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.040382 |
|
|||
|
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.042747 |
|
|||
|
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.033775 |
|
|||
|
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.037039 |
|
|||
|
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.030895 |
|
|||
|
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.022761 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.022291 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199080
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019159
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2753 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1441 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0034 % / 0.8525 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7627
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 2 | 13 | | 0.753469 |
|
|||
|
| 4 1 | 3 2 | 14 | | 0.633145 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.030636 |
|
|||
|
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.030912 |
|
|||
|
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.026439 |
|
|||
|
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.025146 |
|
|||
|
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.021076 |
|
|||
|
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.018743 |
|
|||
|
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.020164 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9864
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199142
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018503
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7773 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1422 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0033 % / 0.8546 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7504
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 2 | 13 | | -0.639904 |
|
|||
|
| 4 1 | 3 2 | 14 | | 0.758644 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.028456 |
|
|||
|
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.028660 |
|
|||
|
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.023707 |
|
|||
|
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.023404 |
|
|||
|
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.019472 |
|
|||
|
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.025979 |
|
|||
|
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.026582 |
|
|||
|
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.021316 |
|
|||
|
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.022111 |
|
|||
|
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.019997 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9954
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199140
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018524
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 88
|
|||
|
Number of t2 amplitudes : 6521
|
|||
|
Total number of amplitudes in ccsd : 6609
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -8.0450071230648472
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -8.0534761620684598
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -8.0568303198056039
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -8.0568635008466440
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -8.0568307440037028
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -8.0568669793146768
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -8.0568789356445745
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -8.0568764501055838
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -8.0568770731388053
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -8.0568771309836116
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -8.0568771228623426
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -8.056877122862
|
|||
|
Final 2-norm of the CC vector function: 3.48913972D-06
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9871009684
|
|||
|
|
|||
|
Total RSTAR energy: -8.0450071231
|
|||
|
|
|||
|
Total CCSD energy: -8.0568771229
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 6609
|
|||
|
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 0.1310108016 3.5649852581
|
|||
|
2 0.2196303772 5.9764465775
|
|||
|
3 0.2361242041 6.4252664386
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.925866321257764
|
|||
|
@@ 1 2 -7.837246745686069
|
|||
|
@@ 1 3 -7.820752918778951
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.5650 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.3845 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.6155 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0659
|
|||
|
|
|||
|
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 | 45 | | 0.832603 |
|
|||
|
| 1 1 | 2 2 | 46 | | 0.340240 |
|
|||
|
| 1 1 | 3 2 | 47 | | 0.248323 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.096412 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.132047 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.095155 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.099543 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.076134 |
|
|||
|
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.079161 |
|
|||
|
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.073914 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9664
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190142
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062018
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.9764 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.3270 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.6730 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2450
|
|||
|
|
|||
|
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 | 45 | | -0.194389 |
|
|||
|
| 1 1 | 2 2 | 46 | | 0.761354 |
|
|||
|
| 1 1 | 3 2 | 47 | | -0.482292 |
|
|||
|
| 1 1 | 6 2 | 50 | | -0.209313 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.083240 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.076784 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.090620 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.075324 |
|
|||
|
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.094831 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.080824 |
|
|||
|
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.063060 |
|
|||
|
| 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | 0.065898 |
|
|||
|
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.060087 |
|
|||
|
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.072819 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9764
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191130
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058900
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4253 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.1000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.9000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4144
|
|||
|
|
|||
|
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 | 45 | | -0.421757 |
|
|||
|
| 1 1 | 2 2 | 46 | | 0.347088 |
|
|||
|
| 1 1 | 3 2 | 47 | | 0.755906 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.094030 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.083939 |
|
|||
|
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.104279 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.076260 |
|
|||
|
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.066542 |
|
|||
|
| 1 1 1 1 | 15 3 2 2 | 59 47 | 1758 | 0.062141 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9543
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191937
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056214
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 13130
|
|||
|
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 0.1172532714 3.1906238175
|
|||
|
2 0.2068624706 5.6290141670
|
|||
|
3 0.2294001475 6.2422955520
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.939623851480066
|
|||
|
@@ 1 2 -7.850014652230902
|
|||
|
@@ 1 3 -7.827476975343068
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.1906 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6723 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0083 % / 1.3193 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6209
|
|||
|
|
|||
|
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 | 45 | | 0.823337 |
|
|||
|
| 1 1 | 2 2 | 46 | | 0.306978 |
|
|||
|
| 1 1 | 3 2 | 47 | | 0.353475 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.030606 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.036390 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.040676 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.036895 |
|
|||
|
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.032186 |
|
|||
|
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.026199 |
|
|||
|
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.036445 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9515
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198668
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023045
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.6290 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2948 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0024 % / 1.7028 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5925
|
|||
|
|
|||
|
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 | 46 | | -0.625992 |
|
|||
|
| 1 1 | 3 2 | 47 | | 0.642842 |
|
|||
|
| 1 1 | 4 2 | 48 | | -0.216620 |
|
|||
|
| 1 1 | 7 2 | 51 | | 0.257795 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.033834 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.039672 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.042918 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.033810 |
|
|||
|
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.040151 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.034112 |
|
|||
|
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.026396 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.028067 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9636
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198288
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026116
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.2423 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8626 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0038 % / 2.1336 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7666
|
|||
|
|
|||
|
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 | 45 | | -0.533391 |
|
|||
|
| 1 1 | 2 2 | 46 | | 0.566631 |
|
|||
|
| 1 1 | 3 2 | 47 | | 0.451890 |
|
|||
|
| 1 1 | 4 2 | 48 | | -0.229119 |
|
|||
|
| 1 1 | 6 2 | 50 | | -0.282745 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.036028 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.060817 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.040783 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040914 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.031145 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.030843 |
|
|||
|
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.032695 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197851
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029239
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 5328
|
|||
|
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 0.1674673113 4.5570173502
|
|||
|
2 0.2472116957 6.7269724320
|
|||
|
3 0.2925710846 7.9612641913
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.889409811569038
|
|||
|
@@ 2 2 -7.809665427193210
|
|||
|
@@ 2 3 -7.764306038280212
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5570 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.2111 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.7889 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0357
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 25 | | 0.747691 |
|
|||
|
| 2 1 | 2 2 | 26 | | 0.529147 |
|
|||
|
| 2 1 | 3 2 | 27 | | -0.203563 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.090829 |
|
|||
|
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.096905 |
|
|||
|
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.084362 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.091337 |
|
|||
|
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.075040 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.066853 |
|
|||
|
| 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.069466 |
|
|||
|
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.069258 |
|
|||
|
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.069875 |
|
|||
|
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.065982 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9708
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189959
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062574
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7270 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.1256 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.8744 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2044
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 25 | | -0.580005 |
|
|||
|
| 2 1 | 2 2 | 26 | | 0.712941 |
|
|||
|
| 2 1 | 4 2 | 28 | | -0.240005 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.064078 |
|
|||
|
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.074742 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.076792 |
|
|||
|
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.065923 |
|
|||
|
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.083917 |
|
|||
|
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.088431 |
|
|||
|
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.079106 |
|
|||
|
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.083023 |
|
|||
|
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.068875 |
|
|||
|
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.066662 |
|
|||
|
| 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.066869 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9818
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190919
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059580
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9613 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0552 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9448 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1906
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 2 | 27 | | 0.920269 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.098146 |
|
|||
|
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.116955 |
|
|||
|
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.097142 |
|
|||
|
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.125395 |
|
|||
|
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.098771 |
|
|||
|
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.070902 |
|
|||
|
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.067874 |
|
|||
|
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.083836 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9601
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190846
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059816
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 10608
|
|||
|
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 0.1544356800 4.2024086241
|
|||
|
2 0.2429665692 6.6114566643
|
|||
|
3 0.2795373333 7.6065977765
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.902441442866834
|
|||
|
@@ 2 2 -7.813910553674842
|
|||
|
@@ 2 3 -7.777339789598223
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2024 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1844 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0066 % / 1.8089 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3538
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 25 | | 0.707814 |
|
|||
|
| 2 1 | 2 2 | 26 | | 0.576093 |
|
|||
|
| 2 1 | 3 2 | 27 | | -0.315326 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.037564 |
|
|||
|
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.041257 |
|
|||
|
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.034615 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.039870 |
|
|||
|
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.033142 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.028931 |
|
|||
|
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030521 |
|
|||
|
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.028764 |
|
|||
|
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.030856 |
|
|||
|
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028480 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9714
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198176
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026949
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6115 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8231 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0043 % / 2.1727 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7035
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 25 | | 0.679411 |
|
|||
|
| 2 1 | 2 2 | 26 | | -0.633267 |
|
|||
|
| 2 1 | 3 2 | 27 | | 0.208677 |
|
|||
|
| 2 1 | 4 2 | 28 | | 0.241412 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.039249 |
|
|||
|
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.044392 |
|
|||
|
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036139 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.045281 |
|
|||
|
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.039046 |
|
|||
|
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030052 |
|
|||
|
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.035152 |
|
|||
|
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.037959 |
|
|||
|
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.031653 |
|
|||
|
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.035500 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9893
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197811
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029509
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6066 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9626 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0036 % / 2.0338 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9342
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 2 | 26 | | 0.366717 |
|
|||
|
| 2 1 | 3 2 | 27 | | 0.887218 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.050054 |
|
|||
|
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.050909 |
|
|||
|
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.040741 |
|
|||
|
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.045324 |
|
|||
|
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.041659 |
|
|||
|
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.033598 |
|
|||
|
| 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.032714 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9666
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197952
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028547
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 5328
|
|||
|
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 0.1674673113 4.5570173502
|
|||
|
2 0.2472116957 6.7269724320
|
|||
|
3 0.2925710846 7.9612641913
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.889409811569038
|
|||
|
@@ 3 2 -7.809665427193211
|
|||
|
@@ 3 3 -7.764306038280212
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5570 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.2111 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.7889 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0357
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 25 | | 0.747691 |
|
|||
|
| 3 1 | 2 2 | 26 | | 0.529147 |
|
|||
|
| 3 1 | 3 2 | 27 | | -0.203563 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.090829 |
|
|||
|
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.096905 |
|
|||
|
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.084362 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.091337 |
|
|||
|
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.075040 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.066853 |
|
|||
|
| 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.069466 |
|
|||
|
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.069258 |
|
|||
|
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.069875 |
|
|||
|
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.065982 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9708
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189959
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062574
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7270 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.1256 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.8744 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2044
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 25 | | -0.580005 |
|
|||
|
| 3 1 | 2 2 | 26 | | 0.712941 |
|
|||
|
| 3 1 | 4 2 | 28 | | -0.240005 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.064078 |
|
|||
|
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.074742 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.076792 |
|
|||
|
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.065923 |
|
|||
|
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.083917 |
|
|||
|
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.088431 |
|
|||
|
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.079106 |
|
|||
|
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.083023 |
|
|||
|
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.068875 |
|
|||
|
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.066662 |
|
|||
|
| 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.066869 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9818
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190919
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059580
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9613 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0552 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9448 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1906
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 2 | 27 | | 0.920269 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.098146 |
|
|||
|
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.116955 |
|
|||
|
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.097142 |
|
|||
|
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.125395 |
|
|||
|
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.098771 |
|
|||
|
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.070902 |
|
|||
|
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.067874 |
|
|||
|
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.083836 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9601
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190846
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059816
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 10608
|
|||
|
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 0.1544356800 4.2024086241
|
|||
|
2 0.2429665692 6.6114566643
|
|||
|
3 0.2795373333 7.6065977765
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.902441442866834
|
|||
|
@@ 3 2 -7.813910553674845
|
|||
|
@@ 3 3 -7.777339789598225
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2024 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1844 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0066 % / 1.8089 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3538
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 25 | | 0.707814 |
|
|||
|
| 3 1 | 2 2 | 26 | | 0.576093 |
|
|||
|
| 3 1 | 3 2 | 27 | | -0.315326 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.037564 |
|
|||
|
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.041257 |
|
|||
|
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.034615 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.039870 |
|
|||
|
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.033142 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.028931 |
|
|||
|
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030521 |
|
|||
|
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.028764 |
|
|||
|
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.030856 |
|
|||
|
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028480 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9714
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198176
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026949
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6115 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8231 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0043 % / 2.1727 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7035
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 25 | | 0.679411 |
|
|||
|
| 3 1 | 2 2 | 26 | | -0.633267 |
|
|||
|
| 3 1 | 3 2 | 27 | | 0.208677 |
|
|||
|
| 3 1 | 4 2 | 28 | | 0.241412 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.039249 |
|
|||
|
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.044392 |
|
|||
|
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036139 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.045281 |
|
|||
|
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.039046 |
|
|||
|
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030052 |
|
|||
|
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.035152 |
|
|||
|
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.037959 |
|
|||
|
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.031653 |
|
|||
|
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.035500 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9893
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197811
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029509
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6066 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9626 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0036 % / 2.0338 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9342
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 2 | 26 | | 0.366717 |
|
|||
|
| 3 1 | 3 2 | 27 | | 0.887218 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.050054 |
|
|||
|
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.050909 |
|
|||
|
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.040741 |
|
|||
|
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.045324 |
|
|||
|
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.041659 |
|
|||
|
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.033598 |
|
|||
|
| 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.032714 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9666
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197952
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028547
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4262
|
|||
|
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 0.2913616712 7.9283543782
|
|||
|
2 0.5400039622 14.6942552891
|
|||
|
3 0.5639203589 15.3450535493
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.765515451694215
|
|||
|
@@ 4 2 -7.516873160708755
|
|||
|
@@ 4 3 -7.492956763982882
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9284 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9565 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0435 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1714
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 12 | | 0.944233 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.108901 |
|
|||
|
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.118642 |
|
|||
|
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.101448 |
|
|||
|
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.114457 |
|
|||
|
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.095057 |
|
|||
|
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.080405 |
|
|||
|
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.067066 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.085158 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190742
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060145
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6943 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 56.8934 %
|
|||
|
|
|||
|
Double Excitation Contribution : 43.1066 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.1488
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 2 | 13 | | 0.423196 |
|
|||
|
| 4 1 | 3 2 | 14 | | 0.609076 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.164256 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.181584 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.164599 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.181584 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.188035 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.184385 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.164599 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.184385 |
|
|||
|
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.148206 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9069
|
|||
|
|
|||
|
Printed all single excitations greater than 0.150855
|
|||
|
|
|||
|
Printed all double excitations greater than 0.131311
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3451 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 74.7091 %
|
|||
|
|
|||
|
Double Excitation Contribution : 25.2909 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.7187
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 2 | 13 | | 0.836366 |
|
|||
|
| 4 1 | 3 2 | 14 | | -0.206871 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.138310 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.130207 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.130516 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.130207 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.111257 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.130516 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.111257 |
|
|||
|
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.110090 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.107271 |
|
|||
|
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | 0.111147 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9435
|
|||
|
|
|||
|
Printed all single excitations greater than 0.172869
|
|||
|
|
|||
|
Printed all double excitations greater than 0.100580
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 8502
|
|||
|
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 0.2911815355 7.9234526382
|
|||
|
2 0.5522790792 15.0282782164
|
|||
|
3 0.5711984271 15.5430998589
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.765695587330982
|
|||
|
@@ 4 2 -7.504598043620382
|
|||
|
@@ 4 3 -7.485678695799936
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9235 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7301 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0032 % / 2.2667 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5616
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 12 | | 0.978106 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.055589 |
|
|||
|
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.060695 |
|
|||
|
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.051298 |
|
|||
|
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.058751 |
|
|||
|
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.048784 |
|
|||
|
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.041781 |
|
|||
|
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.034402 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.044064 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197717
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030132
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.0283 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7018 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0046 % / 2.2937 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5201
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 2 | 13 | | 0.770392 |
|
|||
|
| 4 1 | 3 2 | 14 | | 0.599670 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.044202 |
|
|||
|
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.046859 |
|
|||
|
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.041538 |
|
|||
|
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043433 |
|
|||
|
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.035191 |
|
|||
|
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.034739 |
|
|||
|
| 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | -0.035992 |
|
|||
|
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.033098 |
|
|||
|
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.034396 |
|
|||
|
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.030391 |
|
|||
|
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.031397 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9843
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197688
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030320
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5431 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7585 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0040 % / 2.2374 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6041
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 2 | 13 | | -0.604511 |
|
|||
|
| 4 1 | 3 2 | 14 | | 0.778105 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.035149 |
|
|||
|
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.037893 |
|
|||
|
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.033115 |
|
|||
|
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.035811 |
|
|||
|
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.041875 |
|
|||
|
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.045295 |
|
|||
|
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.037609 |
|
|||
|
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.042872 |
|
|||
|
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.035486 |
|
|||
|
| 4 1 1 1 | 10 11 1 2 | 10 55 | (-) 3502 | 0.030569 |
|
|||
|
| 4 1 1 1 | 4 11 2 2 | 15 55 | (-) 3507 | -0.032295 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197746
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029943
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 88
|
|||
|
Number of t2 amplitudes : 6521
|
|||
|
Total number of amplitudes in ccsd : 6609
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -8.0568771228623426
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -8.0569767806152406
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -8.0569941733805930
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -8.0570025310070488
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -8.0570046197495522
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -8.0570045646214545
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -8.0570044403246754
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -8.0570044656658784
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -8.0570044878776290
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -8.0570044910621430
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -8.057004491062
|
|||
|
Final 2-norm of the CC vector function: 2.48875019D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9871009684
|
|||
|
|
|||
|
Total RSTAR energy: -8.0568771229
|
|||
|
|
|||
|
Total CC3 energy: -8.0570044911
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 6609
|
|||
|
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= 0.236124
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1307283995 3.5573007062
|
|||
|
2 0.2196254549 5.9763126357
|
|||
|
3 0.2360708214 6.4238138232
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.926276091551669
|
|||
|
@@ 1 2 -7.837379036157842
|
|||
|
@@ 1 3 -7.820933669613251
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.5573 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.1822 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.8178 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0308
|
|||
|
|
|||
|
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 | 45 | | 0.831087 |
|
|||
|
| 1 1 | 2 2 | 46 | | 0.340465 |
|
|||
|
| 1 1 | 3 2 | 47 | | 0.248560 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.097589 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.133553 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.095870 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.100371 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.076099 |
|
|||
|
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.080145 |
|
|||
|
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.074236 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9658
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189929
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062667
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.9763 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.2441 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.7559 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2281
|
|||
|
|
|||
|
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 | 45 | | -0.195107 |
|
|||
|
| 1 1 | 2 2 | 46 | | 0.761124 |
|
|||
|
| 1 1 | 3 2 | 47 | | -0.481424 |
|
|||
|
| 1 1 | 6 2 | 50 | | -0.209519 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.084121 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.077279 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.091142 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.075760 |
|
|||
|
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.095293 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.080935 |
|
|||
|
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.063660 |
|
|||
|
| 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | 0.066118 |
|
|||
|
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.060314 |
|
|||
|
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.072930 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9763
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191044
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059181
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4238 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.9973 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.0027 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3905
|
|||
|
|
|||
|
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 | 45 | | -0.422738 |
|
|||
|
| 1 1 | 2 2 | 46 | | 0.345001 |
|
|||
|
| 1 1 | 3 2 | 47 | | 0.755632 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.094831 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.084502 |
|
|||
|
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.105044 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.076331 |
|
|||
|
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.067288 |
|
|||
|
| 1 1 1 1 | 15 3 2 2 | 59 47 | 1758 | 0.062379 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9540
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191830
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056578
|
|||
|
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= 0.236071
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.130728 3.557301
|
|||
|
2 0.219625 5.976313
|
|||
|
3 0.236071 6.423814
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -7.820933668575937
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.5573 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.1822 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.8178 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0308
|
|||
|
|
|||
|
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 | 45 | | 0.831087 |
|
|||
|
| 1 1 | 2 2 | 46 | | 0.340465 |
|
|||
|
| 1 1 | 3 2 | 47 | | 0.248560 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.097589 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.133553 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.095870 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.100371 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.076099 |
|
|||
|
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.080145 |
|
|||
|
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.074236 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9658
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189929
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062667
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.9763 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.2441 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.7559 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2281
|
|||
|
|
|||
|
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 | 45 | | -0.195107 |
|
|||
|
| 1 1 | 2 2 | 46 | | 0.761124 |
|
|||
|
| 1 1 | 3 2 | 47 | | -0.481424 |
|
|||
|
| 1 1 | 6 2 | 50 | | -0.209519 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.084121 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.077279 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.091142 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.075760 |
|
|||
|
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.095293 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.080935 |
|
|||
|
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.063660 |
|
|||
|
| 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | 0.066118 |
|
|||
|
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.060314 |
|
|||
|
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.072930 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9763
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191044
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059181
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4238 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.9973 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.0027 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3905
|
|||
|
|
|||
|
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 | 45 | | -0.422738 |
|
|||
|
| 1 1 | 2 2 | 46 | | 0.345001 |
|
|||
|
| 1 1 | 3 2 | 47 | | 0.755632 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.094831 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.084502 |
|
|||
|
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.105044 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.076331 |
|
|||
|
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.067288 |
|
|||
|
| 1 1 1 1 | 15 3 2 2 | 59 47 | 1758 | 0.062379 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9540
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191830
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056578
|
|||
|
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= 0.219625
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.130729 3.557329
|
|||
|
2 0.219626 5.976320
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -7.837378783435828
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.5573 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.1822 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.8178 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0308
|
|||
|
|
|||
|
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 | 45 | | 0.831087 |
|
|||
|
| 1 1 | 2 2 | 46 | | 0.340463 |
|
|||
|
| 1 1 | 3 2 | 47 | | 0.248561 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.097589 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.133553 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.095870 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.100371 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.076099 |
|
|||
|
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.080145 |
|
|||
|
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.074236 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9658
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189929
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062667
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.9763 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.2441 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.7559 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2281
|
|||
|
|
|||
|
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 | 45 | | -0.195106 |
|
|||
|
| 1 1 | 2 2 | 46 | | 0.761124 |
|
|||
|
| 1 1 | 3 2 | 47 | | -0.481424 |
|
|||
|
| 1 1 | 6 2 | 50 | | -0.209519 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.084121 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.077279 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.091142 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.075760 |
|
|||
|
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.095293 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.080935 |
|
|||
|
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.063660 |
|
|||
|
| 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | 0.066118 |
|
|||
|
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.060314 |
|
|||
|
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.072930 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9763
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191044
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059181
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.130729
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.130735 3.557476
|
|||
|
|
|||
|
Converged root to diff. -0.000005 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -7.926269631941055
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.5575 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.1822 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.8178 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0308
|
|||
|
|
|||
|
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 | 45 | | 0.831087 |
|
|||
|
| 1 1 | 2 2 | 46 | | 0.340463 |
|
|||
|
| 1 1 | 3 2 | 47 | | 0.248561 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.097589 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.133553 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.095870 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.100371 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.076099 |
|
|||
|
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.080145 |
|
|||
|
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.074236 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9658
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189929
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062667
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 13130
|
|||
|
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= 0.229400
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1172270863 3.1899112846
|
|||
|
2 0.2068922623 5.6298248405
|
|||
|
3 0.2293985854 6.2422530445
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.939777404782276
|
|||
|
@@ 1 2 -7.850112228726736
|
|||
|
@@ 1 3 -7.827605905662928
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.1899 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6498 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0087 % / 1.3415 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5478
|
|||
|
|
|||
|
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 | 45 | | 0.823176 |
|
|||
|
| 1 1 | 2 2 | 46 | | 0.307399 |
|
|||
|
| 1 1 | 3 2 | 47 | | 0.353286 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.030868 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.036756 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.040907 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.037114 |
|
|||
|
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.032469 |
|
|||
|
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.026312 |
|
|||
|
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.036642 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9515
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198645
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023239
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.6298 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2717 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0025 % / 1.7258 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5406
|
|||
|
|
|||
|
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 | 46 | | -0.626310 |
|
|||
|
| 1 1 | 3 2 | 47 | | 0.642498 |
|
|||
|
| 1 1 | 4 2 | 48 | | -0.216762 |
|
|||
|
| 1 1 | 7 2 | 51 | | 0.257609 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.034266 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.039965 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.043464 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034089 |
|
|||
|
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.040475 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.034247 |
|
|||
|
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.026516 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.027981 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9636
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198264
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026293
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.2423 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8350 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0040 % / 2.1610 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7224
|
|||
|
|
|||
|
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 | 45 | | -0.533645 |
|
|||
|
| 1 1 | 2 2 | 46 | | 0.566019 |
|
|||
|
| 1 1 | 3 2 | 47 | | 0.452262 |
|
|||
|
| 1 1 | 4 2 | 48 | | -0.228700 |
|
|||
|
| 1 1 | 6 2 | 50 | | -0.282759 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.036548 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.061359 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.040991 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.041163 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.031131 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.031004 |
|
|||
|
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.032853 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9764
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197823
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029428
|
|||
|
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= 0.229399
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.117227 3.189911
|
|||
|
2 0.206892 5.629825
|
|||
|
3 0.229399 6.242253
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -7.827605905695517
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.1899 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6498 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0087 % / 1.3415 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5478
|
|||
|
|
|||
|
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 | 45 | | 0.823176 |
|
|||
|
| 1 1 | 2 2 | 46 | | 0.307399 |
|
|||
|
| 1 1 | 3 2 | 47 | | 0.353286 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.030868 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.036756 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.040907 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.037114 |
|
|||
|
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.032469 |
|
|||
|
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.026312 |
|
|||
|
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.036642 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9515
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198645
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023239
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.6298 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2717 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0025 % / 1.7258 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5406
|
|||
|
|
|||
|
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 | 46 | | -0.626310 |
|
|||
|
| 1 1 | 3 2 | 47 | | 0.642498 |
|
|||
|
| 1 1 | 4 2 | 48 | | -0.216762 |
|
|||
|
| 1 1 | 7 2 | 51 | | 0.257609 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.034266 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.039965 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.043464 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034089 |
|
|||
|
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.040475 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.034247 |
|
|||
|
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.026516 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.027981 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9636
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198264
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026293
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.2423 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8350 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0040 % / 2.1610 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7224
|
|||
|
|
|||
|
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 | 45 | | -0.533645 |
|
|||
|
| 1 1 | 2 2 | 46 | | 0.566019 |
|
|||
|
| 1 1 | 3 2 | 47 | | 0.452262 |
|
|||
|
| 1 1 | 4 2 | 48 | | -0.228700 |
|
|||
|
| 1 1 | 6 2 | 50 | | -0.282759 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.036548 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.061359 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.040991 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.041163 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.031131 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.031004 |
|
|||
|
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.032853 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9764
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197823
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029428
|
|||
|
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= 0.206892
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.117227 3.189900
|
|||
|
2 0.206892 5.629814
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -7.850112627368659
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.1899 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6498 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0087 % / 1.3415 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5478
|
|||
|
|
|||
|
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 | 45 | | 0.823177 |
|
|||
|
| 1 1 | 2 2 | 46 | | 0.307399 |
|
|||
|
| 1 1 | 3 2 | 47 | | 0.353286 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.030868 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.036756 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.040907 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.037114 |
|
|||
|
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.032469 |
|
|||
|
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.026312 |
|
|||
|
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.036642 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9515
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198645
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023239
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.6298 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2717 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0025 % / 1.7258 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5406
|
|||
|
|
|||
|
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 | 46 | | -0.626310 |
|
|||
|
| 1 1 | 3 2 | 47 | | 0.642498 |
|
|||
|
| 1 1 | 4 2 | 48 | | -0.216762 |
|
|||
|
| 1 1 | 7 2 | 51 | | 0.257609 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.034266 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.039965 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.043464 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034089 |
|
|||
|
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.040475 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.034247 |
|
|||
|
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.026516 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.027981 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9636
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198264
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026293
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.117227
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.117225 3.189856
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -7.939779419773002
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.1899 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6498 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0087 % / 1.3415 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5478
|
|||
|
|
|||
|
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 | 45 | | 0.823177 |
|
|||
|
| 1 1 | 2 2 | 46 | | 0.307399 |
|
|||
|
| 1 1 | 3 2 | 47 | | 0.353286 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.030868 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.036756 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.040907 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.037114 |
|
|||
|
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.032469 |
|
|||
|
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.026312 |
|
|||
|
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.036642 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9515
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198645
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023239
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 5328
|
|||
|
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= 0.292571
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1673346388 4.5534071477
|
|||
|
2 0.2471492746 6.7252738678
|
|||
|
3 0.2925679961 7.9611801482
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.889669852273776
|
|||
|
@@ 2 2 -7.809855216483283
|
|||
|
@@ 2 3 -7.764436495006082
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5534 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.0678 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.9322 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0114
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 25 | | 0.746375 |
|
|||
|
| 2 1 | 2 2 | 26 | | 0.529501 |
|
|||
|
| 2 1 | 3 2 | 27 | | -0.203425 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.091738 |
|
|||
|
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.097576 |
|
|||
|
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.084747 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.091704 |
|
|||
|
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.075012 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.067404 |
|
|||
|
| 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.069624 |
|
|||
|
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.070238 |
|
|||
|
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.070671 |
|
|||
|
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066566 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9704
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189808
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063031
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7253 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0089 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9911 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1815
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 25 | | -0.580805 |
|
|||
|
| 2 1 | 2 2 | 26 | | 0.711423 |
|
|||
|
| 2 1 | 4 2 | 28 | | -0.240291 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.064703 |
|
|||
|
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.075288 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.077199 |
|
|||
|
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.066096 |
|
|||
|
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.084855 |
|
|||
|
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.089110 |
|
|||
|
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.079546 |
|
|||
|
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.083371 |
|
|||
|
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.068833 |
|
|||
|
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.067247 |
|
|||
|
| 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.067077 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9816
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190797
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059970
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9612 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9628 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0372 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1726
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 2 | 27 | | 0.919846 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.099133 |
|
|||
|
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.117759 |
|
|||
|
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.097576 |
|
|||
|
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.125940 |
|
|||
|
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.098873 |
|
|||
|
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.071476 |
|
|||
|
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.068076 |
|
|||
|
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.084004 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9601
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190749
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060124
|
|||
|
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= 0.292568
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.167335 4.553407
|
|||
|
2 0.247149 6.725274
|
|||
|
3 0.292568 7.961180
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -7.764436494947550
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5534 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.0678 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.9322 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0114
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 25 | | 0.746375 |
|
|||
|
| 2 1 | 2 2 | 26 | | 0.529501 |
|
|||
|
| 2 1 | 3 2 | 27 | | -0.203425 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.091738 |
|
|||
|
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.097576 |
|
|||
|
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.084747 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.091704 |
|
|||
|
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.075012 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.067404 |
|
|||
|
| 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.069624 |
|
|||
|
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.070238 |
|
|||
|
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.070671 |
|
|||
|
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066566 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9704
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189808
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063031
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7253 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0089 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9911 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1815
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 25 | | -0.580805 |
|
|||
|
| 2 1 | 2 2 | 26 | | 0.711423 |
|
|||
|
| 2 1 | 4 2 | 28 | | -0.240291 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.064703 |
|
|||
|
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.075288 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.077199 |
|
|||
|
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.066096 |
|
|||
|
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.084855 |
|
|||
|
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.089110 |
|
|||
|
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.079546 |
|
|||
|
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.083371 |
|
|||
|
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.068833 |
|
|||
|
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.067247 |
|
|||
|
| 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.067077 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9816
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190797
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059970
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9612 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9628 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0372 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1726
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 2 | 27 | | 0.919846 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.099133 |
|
|||
|
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.117759 |
|
|||
|
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.097576 |
|
|||
|
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.125940 |
|
|||
|
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.098873 |
|
|||
|
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.071476 |
|
|||
|
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.068076 |
|
|||
|
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.084004 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9601
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190749
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060124
|
|||
|
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= 0.247149
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.167337 4.553462
|
|||
|
2 0.247151 6.725311
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -7.809853848740090
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5535 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.0678 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.9322 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0114
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 25 | | 0.746382 |
|
|||
|
| 2 1 | 2 2 | 26 | | 0.529492 |
|
|||
|
| 2 1 | 3 2 | 27 | | -0.203425 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.091738 |
|
|||
|
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.097577 |
|
|||
|
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.084747 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.091705 |
|
|||
|
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.075013 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.067405 |
|
|||
|
| 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.069625 |
|
|||
|
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.070237 |
|
|||
|
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.070670 |
|
|||
|
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066565 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9704
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189808
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063031
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7253 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0089 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9911 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1815
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 25 | | -0.580796 |
|
|||
|
| 2 1 | 2 2 | 26 | | 0.711429 |
|
|||
|
| 2 1 | 4 2 | 28 | | -0.240292 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.064702 |
|
|||
|
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.075287 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.077198 |
|
|||
|
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.066095 |
|
|||
|
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.084856 |
|
|||
|
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.089110 |
|
|||
|
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.079547 |
|
|||
|
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.083371 |
|
|||
|
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.068833 |
|
|||
|
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.067247 |
|
|||
|
| 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.067077 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9816
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190797
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059970
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.167337
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.167340 4.553556
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -7.889664395376162
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5536 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.0678 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.9322 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0114
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 25 | | 0.746382 |
|
|||
|
| 2 1 | 2 2 | 26 | | 0.529492 |
|
|||
|
| 2 1 | 3 2 | 27 | | -0.203425 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.091738 |
|
|||
|
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.097577 |
|
|||
|
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.084747 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.091705 |
|
|||
|
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.075013 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.067405 |
|
|||
|
| 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.069625 |
|
|||
|
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.070237 |
|
|||
|
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.070670 |
|
|||
|
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066565 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9704
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189808
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063031
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 10608
|
|||
|
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= 0.279537
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1543962356 4.2013352877
|
|||
|
2 0.2429540390 6.6111157017
|
|||
|
3 0.2795371740 7.6065934427
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.902608255454081
|
|||
|
@@ 2 2 -7.814050452021040
|
|||
|
@@ 2 3 -7.777467317061922
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2013 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1554 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0070 % / 1.8377 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2946
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 25 | | 0.707403 |
|
|||
|
| 2 1 | 2 2 | 26 | | 0.576358 |
|
|||
|
| 2 1 | 3 2 | 27 | | -0.315074 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.037998 |
|
|||
|
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.041601 |
|
|||
|
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.034827 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.040084 |
|
|||
|
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.033191 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.029185 |
|
|||
|
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030618 |
|
|||
|
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.029194 |
|
|||
|
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.031220 |
|
|||
|
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.027194 |
|
|||
|
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028721 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9717
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198147
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027164
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6111 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7944 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0045 % / 2.2011 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6587
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 25 | | 0.679724 |
|
|||
|
| 2 1 | 2 2 | 26 | | -0.632940 |
|
|||
|
| 2 1 | 3 2 | 27 | | 0.207827 |
|
|||
|
| 2 1 | 4 2 | 28 | | 0.241611 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.039635 |
|
|||
|
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.044698 |
|
|||
|
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036288 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.045495 |
|
|||
|
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.039097 |
|
|||
|
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030117 |
|
|||
|
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.035583 |
|
|||
|
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.038310 |
|
|||
|
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.031880 |
|
|||
|
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.035730 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9893
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197782
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029703
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6066 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9351 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0038 % / 2.0611 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8869
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 2 | 26 | | 0.365568 |
|
|||
|
| 2 1 | 3 2 | 27 | | 0.887516 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.050581 |
|
|||
|
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.051296 |
|
|||
|
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.040929 |
|
|||
|
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.045563 |
|
|||
|
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.041706 |
|
|||
|
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.033894 |
|
|||
|
| 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.032803 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9666
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197924
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028739
|
|||
|
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= 0.279537
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.154396 4.201335
|
|||
|
2 0.242954 6.611116
|
|||
|
3 0.279537 7.606593
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -7.777467317065126
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2013 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1554 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0070 % / 1.8377 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2946
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 25 | | 0.707403 |
|
|||
|
| 2 1 | 2 2 | 26 | | 0.576358 |
|
|||
|
| 2 1 | 3 2 | 27 | | -0.315074 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.037998 |
|
|||
|
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.041601 |
|
|||
|
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.034827 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.040084 |
|
|||
|
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.033191 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.029185 |
|
|||
|
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030618 |
|
|||
|
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.029194 |
|
|||
|
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.031220 |
|
|||
|
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.027194 |
|
|||
|
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028721 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9717
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198147
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027164
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6111 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7944 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0045 % / 2.2011 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6587
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 25 | | 0.679724 |
|
|||
|
| 2 1 | 2 2 | 26 | | -0.632940 |
|
|||
|
| 2 1 | 3 2 | 27 | | 0.207827 |
|
|||
|
| 2 1 | 4 2 | 28 | | 0.241611 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.039635 |
|
|||
|
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.044698 |
|
|||
|
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036288 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.045495 |
|
|||
|
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.039097 |
|
|||
|
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030117 |
|
|||
|
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.035583 |
|
|||
|
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.038310 |
|
|||
|
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.031880 |
|
|||
|
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.035730 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9893
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197782
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029703
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6066 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9351 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0038 % / 2.0611 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8869
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 2 | 26 | | 0.365568 |
|
|||
|
| 2 1 | 3 2 | 27 | | 0.887516 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.050581 |
|
|||
|
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.051296 |
|
|||
|
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.040929 |
|
|||
|
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.045563 |
|
|||
|
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.041706 |
|
|||
|
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.033894 |
|
|||
|
| 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.032803 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9666
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197924
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028739
|
|||
|
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= 0.242954
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.154396 4.201322
|
|||
|
2 0.242953 6.611098
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -7.814051114112252
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2013 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1554 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0070 % / 1.8377 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2946
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 25 | | 0.707405 |
|
|||
|
| 2 1 | 2 2 | 26 | | 0.576356 |
|
|||
|
| 2 1 | 3 2 | 27 | | -0.315074 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.037998 |
|
|||
|
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.041601 |
|
|||
|
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.034827 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.040084 |
|
|||
|
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.033191 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.029185 |
|
|||
|
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030618 |
|
|||
|
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.029194 |
|
|||
|
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.031220 |
|
|||
|
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.027194 |
|
|||
|
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028721 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9717
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198147
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027164
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6111 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7944 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0045 % / 2.2011 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6587
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 25 | | 0.679722 |
|
|||
|
| 2 1 | 2 2 | 26 | | -0.632942 |
|
|||
|
| 2 1 | 3 2 | 27 | | 0.207828 |
|
|||
|
| 2 1 | 4 2 | 28 | | 0.241611 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.039635 |
|
|||
|
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.044698 |
|
|||
|
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036288 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.045495 |
|
|||
|
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.039097 |
|
|||
|
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030117 |
|
|||
|
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.035583 |
|
|||
|
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.038310 |
|
|||
|
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.031880 |
|
|||
|
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.035730 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9893
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197782
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029703
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.154396
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.154395 4.201292
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -7.902609859244021
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2013 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1554 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0070 % / 1.8377 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2946
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 25 | | 0.707405 |
|
|||
|
| 2 1 | 2 2 | 26 | | 0.576356 |
|
|||
|
| 2 1 | 3 2 | 27 | | -0.315074 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.037998 |
|
|||
|
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.041601 |
|
|||
|
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.034827 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.040084 |
|
|||
|
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.033191 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.029185 |
|
|||
|
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030618 |
|
|||
|
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.029194 |
|
|||
|
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.031220 |
|
|||
|
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.027194 |
|
|||
|
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028721 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9717
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198147
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027164
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 5328
|
|||
|
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= 0.292571
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1673346388 4.5534071477
|
|||
|
2 0.2471492746 6.7252738678
|
|||
|
3 0.2925679961 7.9611801482
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.889669852273776
|
|||
|
@@ 3 2 -7.809855216483279
|
|||
|
@@ 3 3 -7.764436495006096
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5534 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.0678 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.9322 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0114
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 25 | | 0.746375 |
|
|||
|
| 3 1 | 2 2 | 26 | | 0.529501 |
|
|||
|
| 3 1 | 3 2 | 27 | | -0.203425 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.091738 |
|
|||
|
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.097576 |
|
|||
|
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.084747 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.091704 |
|
|||
|
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.075012 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.067404 |
|
|||
|
| 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.069624 |
|
|||
|
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.070238 |
|
|||
|
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.070671 |
|
|||
|
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066566 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9704
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189808
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063031
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7253 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0089 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9911 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1815
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 25 | | -0.580805 |
|
|||
|
| 3 1 | 2 2 | 26 | | 0.711423 |
|
|||
|
| 3 1 | 4 2 | 28 | | -0.240291 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.064703 |
|
|||
|
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.075288 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.077199 |
|
|||
|
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.066096 |
|
|||
|
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.084855 |
|
|||
|
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.089110 |
|
|||
|
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.079546 |
|
|||
|
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.083371 |
|
|||
|
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.068833 |
|
|||
|
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.067247 |
|
|||
|
| 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.067077 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9816
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190797
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059970
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9612 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9628 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0372 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1726
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 2 | 27 | | 0.919846 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.099133 |
|
|||
|
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.117759 |
|
|||
|
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.097576 |
|
|||
|
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.125940 |
|
|||
|
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.098873 |
|
|||
|
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.071476 |
|
|||
|
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.068076 |
|
|||
|
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.084004 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9601
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190749
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060124
|
|||
|
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= 0.292568
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.167335 4.553407
|
|||
|
2 0.247149 6.725274
|
|||
|
3 0.292568 7.961180
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -7.764436494947560
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5534 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.0678 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.9322 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0114
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 25 | | 0.746375 |
|
|||
|
| 3 1 | 2 2 | 26 | | 0.529501 |
|
|||
|
| 3 1 | 3 2 | 27 | | -0.203425 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.091738 |
|
|||
|
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.097576 |
|
|||
|
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.084747 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.091704 |
|
|||
|
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.075012 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.067404 |
|
|||
|
| 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.069624 |
|
|||
|
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.070238 |
|
|||
|
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.070671 |
|
|||
|
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066566 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9704
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189808
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063031
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7253 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0089 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9911 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1815
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 25 | | -0.580805 |
|
|||
|
| 3 1 | 2 2 | 26 | | 0.711423 |
|
|||
|
| 3 1 | 4 2 | 28 | | -0.240291 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.064703 |
|
|||
|
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.075288 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.077199 |
|
|||
|
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.066096 |
|
|||
|
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.084855 |
|
|||
|
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.089110 |
|
|||
|
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.079546 |
|
|||
|
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.083371 |
|
|||
|
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.068833 |
|
|||
|
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.067247 |
|
|||
|
| 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.067077 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9816
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190797
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059970
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9612 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9628 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0372 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1726
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 2 | 27 | | 0.919846 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.099133 |
|
|||
|
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.117759 |
|
|||
|
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.097576 |
|
|||
|
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.125940 |
|
|||
|
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.098873 |
|
|||
|
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.071476 |
|
|||
|
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.068076 |
|
|||
|
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.084004 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9601
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190749
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060124
|
|||
|
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= 0.247149
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.167337 4.553462
|
|||
|
2 0.247151 6.725311
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -7.809853848740087
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5535 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.0678 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.9322 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0114
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 25 | | 0.746382 |
|
|||
|
| 3 1 | 2 2 | 26 | | 0.529492 |
|
|||
|
| 3 1 | 3 2 | 27 | | -0.203425 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.091738 |
|
|||
|
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.097577 |
|
|||
|
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.084747 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.091705 |
|
|||
|
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.075013 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.067405 |
|
|||
|
| 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.069625 |
|
|||
|
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.070237 |
|
|||
|
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.070670 |
|
|||
|
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066565 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9704
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189808
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063031
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7253 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0089 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9911 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1815
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 25 | | -0.580796 |
|
|||
|
| 3 1 | 2 2 | 26 | | 0.711429 |
|
|||
|
| 3 1 | 4 2 | 28 | | -0.240292 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.064702 |
|
|||
|
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.075287 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.077198 |
|
|||
|
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.066095 |
|
|||
|
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.084856 |
|
|||
|
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.089110 |
|
|||
|
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.079547 |
|
|||
|
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.083371 |
|
|||
|
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.068833 |
|
|||
|
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.067247 |
|
|||
|
| 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.067077 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9816
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190797
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059970
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.167337
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.167340 4.553556
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -7.889664395376162
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5536 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.0678 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.9322 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0114
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 25 | | 0.746382 |
|
|||
|
| 3 1 | 2 2 | 26 | | 0.529492 |
|
|||
|
| 3 1 | 3 2 | 27 | | -0.203425 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.091738 |
|
|||
|
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.097577 |
|
|||
|
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.084747 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.091705 |
|
|||
|
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.075013 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.067405 |
|
|||
|
| 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.069625 |
|
|||
|
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.070237 |
|
|||
|
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.070670 |
|
|||
|
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066565 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9704
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189808
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063031
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 10608
|
|||
|
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= 0.279537
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1543962356 4.2013352877
|
|||
|
2 0.2429540390 6.6111157017
|
|||
|
3 0.2795371740 7.6065934427
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.902608255454081
|
|||
|
@@ 3 2 -7.814050452021039
|
|||
|
@@ 3 3 -7.777467317061930
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2013 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1554 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0070 % / 1.8377 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2946
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 25 | | 0.707403 |
|
|||
|
| 3 1 | 2 2 | 26 | | 0.576358 |
|
|||
|
| 3 1 | 3 2 | 27 | | -0.315074 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.037998 |
|
|||
|
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.041601 |
|
|||
|
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.034827 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.040084 |
|
|||
|
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.033191 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.029185 |
|
|||
|
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030618 |
|
|||
|
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.029194 |
|
|||
|
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.031220 |
|
|||
|
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.027194 |
|
|||
|
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028721 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9717
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198147
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027164
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6111 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7944 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0045 % / 2.2011 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6587
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 25 | | 0.679724 |
|
|||
|
| 3 1 | 2 2 | 26 | | -0.632940 |
|
|||
|
| 3 1 | 3 2 | 27 | | 0.207827 |
|
|||
|
| 3 1 | 4 2 | 28 | | 0.241611 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.039635 |
|
|||
|
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.044698 |
|
|||
|
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036288 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.045495 |
|
|||
|
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.039097 |
|
|||
|
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030117 |
|
|||
|
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.035583 |
|
|||
|
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.038310 |
|
|||
|
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.031880 |
|
|||
|
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.035730 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9893
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197782
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029703
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6066 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9351 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0038 % / 2.0611 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8869
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 2 | 26 | | 0.365568 |
|
|||
|
| 3 1 | 3 2 | 27 | | 0.887516 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.050581 |
|
|||
|
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.051296 |
|
|||
|
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.040929 |
|
|||
|
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.045563 |
|
|||
|
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.041706 |
|
|||
|
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.033894 |
|
|||
|
| 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.032803 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9666
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197924
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028739
|
|||
|
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= 0.279537
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.154396 4.201335
|
|||
|
2 0.242954 6.611116
|
|||
|
3 0.279537 7.606593
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -7.777467317065134
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2013 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1554 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0070 % / 1.8377 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2946
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 25 | | 0.707403 |
|
|||
|
| 3 1 | 2 2 | 26 | | 0.576358 |
|
|||
|
| 3 1 | 3 2 | 27 | | -0.315074 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.037998 |
|
|||
|
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.041601 |
|
|||
|
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.034827 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.040084 |
|
|||
|
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.033191 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.029185 |
|
|||
|
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030618 |
|
|||
|
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.029194 |
|
|||
|
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.031220 |
|
|||
|
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.027194 |
|
|||
|
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028721 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9717
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198147
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027164
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6111 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7944 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0045 % / 2.2011 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6587
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 25 | | 0.679724 |
|
|||
|
| 3 1 | 2 2 | 26 | | -0.632940 |
|
|||
|
| 3 1 | 3 2 | 27 | | 0.207827 |
|
|||
|
| 3 1 | 4 2 | 28 | | 0.241611 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.039635 |
|
|||
|
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.044698 |
|
|||
|
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036288 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.045495 |
|
|||
|
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.039097 |
|
|||
|
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030117 |
|
|||
|
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.035583 |
|
|||
|
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.038310 |
|
|||
|
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.031880 |
|
|||
|
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.035730 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9893
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197782
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029703
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6066 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9351 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0038 % / 2.0611 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8869
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 2 | 26 | | 0.365568 |
|
|||
|
| 3 1 | 3 2 | 27 | | 0.887516 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.050581 |
|
|||
|
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.051296 |
|
|||
|
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.040929 |
|
|||
|
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.045563 |
|
|||
|
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.041706 |
|
|||
|
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.033894 |
|
|||
|
| 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.032803 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9666
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197924
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028739
|
|||
|
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= 0.242954
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.154396 4.201322
|
|||
|
2 0.242953 6.611098
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -7.814051114112251
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2013 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1554 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0070 % / 1.8377 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2946
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 25 | | 0.707405 |
|
|||
|
| 3 1 | 2 2 | 26 | | 0.576356 |
|
|||
|
| 3 1 | 3 2 | 27 | | -0.315074 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.037998 |
|
|||
|
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.041601 |
|
|||
|
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.034827 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.040084 |
|
|||
|
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.033191 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.029185 |
|
|||
|
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030618 |
|
|||
|
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.029194 |
|
|||
|
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.031220 |
|
|||
|
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.027194 |
|
|||
|
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028721 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9717
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198147
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027164
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6111 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7944 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0045 % / 2.2011 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6587
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 25 | | 0.679722 |
|
|||
|
| 3 1 | 2 2 | 26 | | -0.632942 |
|
|||
|
| 3 1 | 3 2 | 27 | | 0.207828 |
|
|||
|
| 3 1 | 4 2 | 28 | | 0.241611 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.039635 |
|
|||
|
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.044698 |
|
|||
|
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036288 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.045495 |
|
|||
|
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.039097 |
|
|||
|
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030117 |
|
|||
|
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.035583 |
|
|||
|
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.038310 |
|
|||
|
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.031880 |
|
|||
|
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.035730 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9893
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197782
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029703
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.154396
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.154395 4.201292
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -7.902609859244021
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2013 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1554 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0070 % / 1.8377 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2946
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 25 | | 0.707405 |
|
|||
|
| 3 1 | 2 2 | 26 | | 0.576356 |
|
|||
|
| 3 1 | 3 2 | 27 | | -0.315074 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.037998 |
|
|||
|
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.041601 |
|
|||
|
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.034827 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.040084 |
|
|||
|
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.033191 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.029185 |
|
|||
|
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030618 |
|
|||
|
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.029194 |
|
|||
|
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.031220 |
|
|||
|
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.027194 |
|
|||
|
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028721 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9717
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198147
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027164
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4262
|
|||
|
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= 0.563920
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2913496296 7.9280267109
|
|||
|
2 0.5383580378 14.6494674104
|
|||
|
3 0.5632028368 15.3255287795
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.765654861447535
|
|||
|
@@ 4 2 -7.518646453215592
|
|||
|
@@ 4 3 -7.493801654290972
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9280 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.8519 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.1481 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1514
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 12 | | 0.943670 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.110011 |
|
|||
|
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.119504 |
|
|||
|
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.101919 |
|
|||
|
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.114987 |
|
|||
|
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.095111 |
|
|||
|
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.081088 |
|
|||
|
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.067264 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.085382 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190632
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060492
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6495 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 52.1049 %
|
|||
|
|
|||
|
Double Excitation Contribution : 47.8951 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.0430
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 2 | 13 | | 0.393928 |
|
|||
|
| 4 1 | 3 2 | 14 | | 0.590057 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.178596 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.196437 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.175682 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.196437 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.201131 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.194854 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.175682 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.194854 |
|
|||
|
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.153562 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9023
|
|||
|
|
|||
|
Printed all single excitations greater than 0.144367
|
|||
|
|
|||
|
Printed all double excitations greater than 0.138413
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3255 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 73.8174 %
|
|||
|
|
|||
|
Double Excitation Contribution : 26.1826 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.6791
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 2 | 13 | | 0.843369 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.145513 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.136314 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.133205 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.136314 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.111265 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.133205 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.111265 |
|
|||
|
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.105813 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.109830 |
|
|||
|
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | 0.113285 |
|
|||
|
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.102350 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9362
|
|||
|
|
|||
|
Printed all single excitations greater than 0.171834
|
|||
|
|
|||
|
Printed all double excitations greater than 0.102338
|
|||
|
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= 0.563203
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.291350 7.928027
|
|||
|
2 0.538358 14.649475
|
|||
|
3 0.563203 15.325532
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -7.493801528357020
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9280 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.8519 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.1481 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1514
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 12 | | 0.943670 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.110011 |
|
|||
|
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.119504 |
|
|||
|
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.101919 |
|
|||
|
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.114987 |
|
|||
|
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.095111 |
|
|||
|
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.081088 |
|
|||
|
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.067264 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.085382 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190632
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060492
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6495 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 52.1052 %
|
|||
|
|
|||
|
Double Excitation Contribution : 47.8948 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.0430
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 2 | 13 | | 0.393933 |
|
|||
|
| 4 1 | 3 2 | 14 | | 0.590056 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.178595 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.196436 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.175681 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.196436 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.201130 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.194854 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.175681 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.194854 |
|
|||
|
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.153561 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9023
|
|||
|
|
|||
|
Printed all single excitations greater than 0.144368
|
|||
|
|
|||
|
Printed all double excitations greater than 0.138412
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3255 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 73.8171 %
|
|||
|
|
|||
|
Double Excitation Contribution : 26.1829 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.6791
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 2 | 13 | | 0.843366 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.145514 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.136315 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.133206 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.136315 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.111266 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.133206 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.111266 |
|
|||
|
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.105814 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.109830 |
|
|||
|
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | 0.113285 |
|
|||
|
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.102350 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9362
|
|||
|
|
|||
|
Printed all single excitations greater than 0.171834
|
|||
|
|
|||
|
Printed all double excitations greater than 0.102338
|
|||
|
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= 0.538358
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.291350 7.928043
|
|||
|
2 0.538368 14.649736
|
|||
|
|
|||
|
Converged root to diff. -0.000010 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -7.518636594036225
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9280 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.8519 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.1481 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1514
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 12 | | 0.943670 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.110011 |
|
|||
|
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.119504 |
|
|||
|
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.101919 |
|
|||
|
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.114987 |
|
|||
|
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.095111 |
|
|||
|
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.081088 |
|
|||
|
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.067264 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.085382 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190632
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060492
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6497 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 52.1052 %
|
|||
|
|
|||
|
Double Excitation Contribution : 47.8948 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.0430
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 2 | 13 | | 0.393933 |
|
|||
|
| 4 1 | 3 2 | 14 | | 0.590056 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.178595 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.196436 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.175681 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.196436 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.201130 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.194854 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.175681 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.194854 |
|
|||
|
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.153561 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9023
|
|||
|
|
|||
|
Printed all single excitations greater than 0.144368
|
|||
|
|
|||
|
Printed all double excitations greater than 0.138412
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.291350
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.291356 7.928193
|
|||
|
|
|||
|
Converged root to diff. -0.000006 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -7.765648743482689
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9282 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.8570 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.1430 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1524
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 12 | | 0.943697 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.109947 |
|
|||
|
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.119455 |
|
|||
|
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.101894 |
|
|||
|
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.114957 |
|
|||
|
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.095104 |
|
|||
|
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.081064 |
|
|||
|
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.067258 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.085380 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190638
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060475
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 8502
|
|||
|
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= 0.571198
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2911931180 7.9237678125
|
|||
|
2 0.5522481945 15.0274378000
|
|||
|
3 0.5711790141 15.5425716061
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.765811373086708
|
|||
|
@@ 4 2 -7.504756296555595
|
|||
|
@@ 4 3 -7.485825476934420
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9238 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7009 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0034 % / 2.2957 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5188
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 12 | | 0.977958 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.056230 |
|
|||
|
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.061197 |
|
|||
|
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.051593 |
|
|||
|
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.059062 |
|
|||
|
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.048849 |
|
|||
|
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.042158 |
|
|||
|
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.034527 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.044198 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197687
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030326
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.0274 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6646 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0048 % / 2.3305 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4668
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 2 | 13 | | 0.771709 |
|
|||
|
| 4 1 | 3 2 | 14 | | 0.597650 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.044813 |
|
|||
|
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.047370 |
|
|||
|
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.041898 |
|
|||
|
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043777 |
|
|||
|
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.035326 |
|
|||
|
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.035144 |
|
|||
|
| 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | -0.036218 |
|
|||
|
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.033404 |
|
|||
|
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.034587 |
|
|||
|
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.031447 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9837
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197651
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030564
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5426 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7242 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0043 % / 2.2715 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5529
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 2 | 13 | | -0.602213 |
|
|||
|
| 4 1 | 3 2 | 14 | | 0.779664 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.035445 |
|
|||
|
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.038097 |
|
|||
|
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.033230 |
|
|||
|
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.035894 |
|
|||
|
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.042341 |
|
|||
|
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.045707 |
|
|||
|
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.037864 |
|
|||
|
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.043170 |
|
|||
|
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.035575 |
|
|||
|
| 4 1 1 1 | 10 11 1 2 | 10 55 | (-) 3502 | 0.030863 |
|
|||
|
| 4 1 1 1 | 4 11 2 2 | 15 55 | (-) 3507 | -0.032452 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9930
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197711
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030172
|
|||
|
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= 0.571179
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.291193 7.923768
|
|||
|
2 0.552248 15.027438
|
|||
|
3 0.571179 15.542572
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -7.485825477339272
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9238 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7009 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0034 % / 2.2957 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5188
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 12 | | 0.977958 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.056230 |
|
|||
|
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.061197 |
|
|||
|
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.051593 |
|
|||
|
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.059062 |
|
|||
|
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.048849 |
|
|||
|
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.042158 |
|
|||
|
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.034527 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.044198 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197687
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030326
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.0274 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6646 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0048 % / 2.3305 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4668
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 2 | 13 | | 0.771709 |
|
|||
|
| 4 1 | 3 2 | 14 | | 0.597650 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.044813 |
|
|||
|
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.047370 |
|
|||
|
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.041898 |
|
|||
|
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043777 |
|
|||
|
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.035326 |
|
|||
|
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.035144 |
|
|||
|
| 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | -0.036218 |
|
|||
|
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.033404 |
|
|||
|
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.034587 |
|
|||
|
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.031447 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9837
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197651
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030564
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5426 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7242 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0043 % / 2.2715 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5529
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 2 | 13 | | -0.602213 |
|
|||
|
| 4 1 | 3 2 | 14 | | 0.779664 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.035445 |
|
|||
|
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.038097 |
|
|||
|
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.033230 |
|
|||
|
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.035894 |
|
|||
|
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.042341 |
|
|||
|
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.045707 |
|
|||
|
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.037864 |
|
|||
|
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.043170 |
|
|||
|
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.035575 |
|
|||
|
| 4 1 1 1 | 10 11 1 2 | 10 55 | (-) 3502 | 0.030863 |
|
|||
|
| 4 1 1 1 | 4 11 2 2 | 15 55 | (-) 3507 | -0.032452 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9930
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197711
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030172
|
|||
|
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= 0.552248
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.291193 7.923755
|
|||
|
2 0.552248 15.027427
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -7.504756683068126
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9238 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7009 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0034 % / 2.2957 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5188
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 12 | | 0.977958 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.056230 |
|
|||
|
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.061197 |
|
|||
|
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.051593 |
|
|||
|
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.059062 |
|
|||
|
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.048849 |
|
|||
|
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.042158 |
|
|||
|
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.034527 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.044198 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197687
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030326
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.0274 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6646 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0048 % / 2.3305 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4668
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 2 | 13 | | 0.771709 |
|
|||
|
| 4 1 | 3 2 | 14 | | 0.597650 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.044813 |
|
|||
|
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.047370 |
|
|||
|
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.041898 |
|
|||
|
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043777 |
|
|||
|
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.035326 |
|
|||
|
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.035144 |
|
|||
|
| 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | -0.036218 |
|
|||
|
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.033404 |
|
|||
|
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.034587 |
|
|||
|
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.031447 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9837
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197651
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030564
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.291193
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.291186 7.923587
|
|||
|
|
|||
|
Converged root to diff. 0.000006 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -7.765818035703284
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9236 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7009 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0034 % / 2.2957 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5188
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 12 | | 0.977958 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.056230 |
|
|||
|
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.061197 |
|
|||
|
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.051593 |
|
|||
|
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.059062 |
|
|||
|
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.048849 |
|
|||
|
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.042158 |
|
|||
|
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.034527 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.044198 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197687
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030326
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9871009684
|
|||
|
Total MP2 energy: -8.0448743986
|
|||
|
Total CC2 energy: -8.0450071231
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1400105 | 3.80988 | 30728.754 | 95.60 |
|
|||
|
| ^1A1 | 2 | 0.2264094 | 6.16091 | 49691.130 | 95.66 |
|
|||
|
| ^1A1 | 3 | 0.2421079 | 6.58809 | 53136.539 | 96.10 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1210848 | 3.29488 | 26575.039 | 99.47 |
|
|||
|
| ^3A1 | 2 | 0.2110191 | 5.74212 | 46313.330 | 99.26 |
|
|||
|
| ^3A1 | 3 | 0.2341493 | 6.37153 | 51389.832 | 98.88 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1761536 | 4.79338 | 38661.240 | 95.15 |
|
|||
|
| ^1B1 | 2 | 0.2536461 | 6.90206 | 55668.892 | 95.37 |
|
|||
|
| ^1B1 | 3 | 0.3007509 | 8.18385 | 66007.187 | 95.85 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1608876 | 4.37797 | 35310.742 | 99.38 |
|
|||
|
| ^3B1 | 2 | 0.2485123 | 6.76236 | 54542.146 | 98.93 |
|
|||
|
| ^3B1 | 3 | 0.2861314 | 7.78603 | 62798.592 | 99.16 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1761536 | 4.79338 | 38661.240 | 95.15 |
|
|||
|
| ^1B2 | 2 | 0.2536461 | 6.90206 | 55668.892 | 95.37 |
|
|||
|
| ^1B2 | 3 | 0.3007509 | 8.18385 | 66007.187 | 95.85 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1608876 | 4.37797 | 35310.742 | 99.38 |
|
|||
|
| ^3B2 | 2 | 0.2485123 | 6.76236 | 54542.146 | 98.93 |
|
|||
|
| ^3B2 | 3 | 0.2861314 | 7.78603 | 62798.592 | 99.16 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.2984709 | 8.12181 | 65506.782 | 95.38 |
|
|||
|
| ^1A2 | 2 | 0.5603147 | 15.24694 | 122974.860 | 94.69 |
|
|||
|
| ^1A2 | 3 | 0.5812403 | 15.81635 | 127567.493 | 95.21 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.2995023 | 8.14987 | 65733.148 | 99.08 |
|
|||
|
| ^3A2 | 2 | 0.5613574 | 15.27531 | 123203.707 | 99.14 |
|
|||
|
| ^3A2 | 3 | 0.5798063 | 15.77733 | 127252.768 | 99.14 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.9049966153
|
|||
|
2 ^1A1 -7.8185976752
|
|||
|
3 ^1A1 -7.8028992341
|
|||
|
1 ^3A1 -7.9239223329
|
|||
|
2 ^3A1 -7.8339880609
|
|||
|
3 ^3A1 -7.8108578198
|
|||
|
1 ^1B1 -7.8688535494
|
|||
|
2 ^1B1 -7.7913609852
|
|||
|
3 ^1B1 -7.7442562488
|
|||
|
1 ^3B1 -7.8841195414
|
|||
|
2 ^3B1 -7.7964948175
|
|||
|
3 ^3B1 -7.7588756840
|
|||
|
1 ^1B2 -7.8688535494
|
|||
|
2 ^1B2 -7.7913609852
|
|||
|
3 ^1B2 -7.7442562488
|
|||
|
1 ^3B2 -7.8841195414
|
|||
|
2 ^3B2 -7.7964948175
|
|||
|
3 ^3B2 -7.7588756840
|
|||
|
1 ^1A2 -7.7465362623
|
|||
|
2 ^1A2 -7.4846924272
|
|||
|
3 ^1A2 -7.4637668518
|
|||
|
1 ^3A2 -7.7455048622
|
|||
|
2 ^3A2 -7.4836497232
|
|||
|
3 ^3A2 -7.4652008455
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9871009684
|
|||
|
Total RSTAR energy: -8.0450071231
|
|||
|
Total CCSD energy: -8.0568771229
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1310108 | 3.56499 | 28753.547 | 90.38 |
|
|||
|
| ^1A1 | 2 | 0.2196304 | 5.97645 | 48203.296 | 91.33 |
|
|||
|
| ^1A1 | 3 | 0.2361242 | 6.42527 | 51823.272 | 92.10 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1172533 | 3.19062 | 25734.118 | 98.67 |
|
|||
|
| ^3A1 | 2 | 0.2068625 | 5.62901 | 45401.064 | 98.29 |
|
|||
|
| ^3A1 | 3 | 0.2294001 | 6.24230 | 50347.512 | 97.86 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1674673 | 4.55702 | 36754.826 | 90.21 |
|
|||
|
| ^1B1 | 2 | 0.2472117 | 6.72697 | 54256.695 | 91.13 |
|
|||
|
| ^1B1 | 3 | 0.2925711 | 7.96126 | 64211.930 | 91.06 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1544357 | 4.20241 | 33894.714 | 98.18 |
|
|||
|
| ^3B1 | 2 | 0.2429666 | 6.61146 | 53324.998 | 97.82 |
|
|||
|
| ^3B1 | 3 | 0.2795373 | 7.60660 | 61351.353 | 97.96 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1674673 | 4.55702 | 36754.826 | 90.21 |
|
|||
|
| ^1B2 | 2 | 0.2472117 | 6.72697 | 54256.695 | 91.13 |
|
|||
|
| ^1B2 | 3 | 0.2925711 | 7.96126 | 64211.930 | 91.06 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1544357 | 4.20241 | 33894.714 | 98.18 |
|
|||
|
| ^3B2 | 2 | 0.2429666 | 6.61146 | 53324.998 | 97.82 |
|
|||
|
| ^3B2 | 3 | 0.2795373 | 7.60660 | 61351.353 | 97.96 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.2913617 | 7.92835 | 63946.495 | 90.96 |
|
|||
|
| ^1A2 | 2 | 0.5400040 | 14.69426 | 118517.169 | 56.89 |
|
|||
|
| ^1A2 | 3 | 0.5639204 | 15.34505 | 123766.212 | 74.71 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.2911815 | 7.92345 | 63906.960 | 97.73 |
|
|||
|
| ^3A2 | 2 | 0.5522791 | 15.02828 | 121211.246 | 97.70 |
|
|||
|
| ^3A2 | 3 | 0.5711984 | 15.54310 | 125363.563 | 97.76 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.9258663213
|
|||
|
2 ^1A1 -7.8372467457
|
|||
|
3 ^1A1 -7.8207529188
|
|||
|
1 ^3A1 -7.9396238515
|
|||
|
2 ^3A1 -7.8500146522
|
|||
|
3 ^3A1 -7.8274769753
|
|||
|
1 ^1B1 -7.8894098116
|
|||
|
2 ^1B1 -7.8096654272
|
|||
|
3 ^1B1 -7.7643060383
|
|||
|
1 ^3B1 -7.9024414429
|
|||
|
2 ^3B1 -7.8139105537
|
|||
|
3 ^3B1 -7.7773397896
|
|||
|
1 ^1B2 -7.8894098116
|
|||
|
2 ^1B2 -7.8096654272
|
|||
|
3 ^1B2 -7.7643060383
|
|||
|
1 ^3B2 -7.9024414429
|
|||
|
2 ^3B2 -7.8139105537
|
|||
|
3 ^3B2 -7.7773397896
|
|||
|
1 ^1A2 -7.7655154517
|
|||
|
2 ^1A2 -7.5168731607
|
|||
|
3 ^1A2 -7.4929567640
|
|||
|
1 ^3A2 -7.7656955873
|
|||
|
2 ^3A2 -7.5045980436
|
|||
|
3 ^3A2 -7.4856786958
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9871009684
|
|||
|
Total RSTAR energy: -8.0568771229
|
|||
|
Total CC3 energy: -8.0570044911
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1307349 | 3.55748 | 28692.985 | 90.18 |
|
|||
|
| ^1A1 | 2 | 0.2196257 | 5.97632 | 48202.271 | 91.24 |
|
|||
|
| ^1A1 | 3 | 0.2360708 | 6.42381 | 51811.556 | 92.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1172251 | 3.18986 | 25727.929 | 98.65 |
|
|||
|
| ^3A1 | 2 | 0.2068919 | 5.62981 | 45407.515 | 98.27 |
|
|||
|
| ^3A1 | 3 | 0.2293986 | 6.24225 | 50347.169 | 97.84 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1673401 | 4.55356 | 36726.905 | 90.07 |
|
|||
|
| ^1B1 | 2 | 0.2471506 | 6.72531 | 54243.296 | 91.01 |
|
|||
|
| ^1B1 | 3 | 0.2925680 | 7.96118 | 64211.253 | 90.96 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1543946 | 4.20129 | 33885.705 | 98.16 |
|
|||
|
| ^3B1 | 2 | 0.2429534 | 6.61110 | 53322.102 | 97.79 |
|
|||
|
| ^3B1 | 3 | 0.2795372 | 7.60659 | 61351.318 | 97.94 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1673401 | 4.55356 | 36726.905 | 90.07 |
|
|||
|
| ^1B2 | 2 | 0.2471506 | 6.72531 | 54243.296 | 91.01 |
|
|||
|
| ^1B2 | 3 | 0.2925680 | 7.96118 | 64211.253 | 90.96 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1543946 | 4.20129 | 33885.705 | 98.16 |
|
|||
|
| ^3B2 | 2 | 0.2429534 | 6.61110 | 53322.102 | 97.79 |
|
|||
|
| ^3B2 | 3 | 0.2795372 | 7.60659 | 61351.318 | 97.94 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.2913557 | 7.92819 | 63945.195 | 90.86 |
|
|||
|
| ^1A2 | 2 | 0.5383679 | 14.64974 | 118158.095 | 52.11 |
|
|||
|
| ^1A2 | 3 | 0.5632030 | 15.32553 | 123608.761 | 73.82 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.2911865 | 7.92359 | 63908.039 | 97.70 |
|
|||
|
| ^3A2 | 2 | 0.5522478 | 15.02743 | 121204.383 | 97.66 |
|
|||
|
| ^3A2 | 3 | 0.5711790 | 15.54257 | 125359.302 | 97.72 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.9262696319
|
|||
|
2 ^1A1 -7.8373787834
|
|||
|
3 ^1A1 -7.8209336686
|
|||
|
1 ^3A1 -7.9397794198
|
|||
|
2 ^3A1 -7.8501126274
|
|||
|
3 ^3A1 -7.8276059057
|
|||
|
1 ^1B1 -7.8896643954
|
|||
|
2 ^1B1 -7.8098538487
|
|||
|
3 ^1B1 -7.7644364949
|
|||
|
1 ^3B1 -7.9026098592
|
|||
|
2 ^3B1 -7.8140511141
|
|||
|
3 ^3B1 -7.7774673171
|
|||
|
1 ^1B2 -7.8896643954
|
|||
|
2 ^1B2 -7.8098538487
|
|||
|
3 ^1B2 -7.7644364949
|
|||
|
1 ^3B2 -7.9026098592
|
|||
|
2 ^3B2 -7.8140511141
|
|||
|
3 ^3B2 -7.7774673171
|
|||
|
1 ^1A2 -7.7656487435
|
|||
|
2 ^1A2 -7.5186365940
|
|||
|
3 ^1A2 -7.4938015284
|
|||
|
1 ^3A2 -7.7658180357
|
|||
|
2 ^3A2 -7.5047566831
|
|||
|
3 ^3A2 -7.4858254773
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 2090.458 536.050
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Sat Jan 18 07:49:50 2020
|
|||
|
Host name : nazare094.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 34 minutes 53 seconds
|
|||
|
Total wall time used in DALTON: 8 minutes 57 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Sat Jan 18 07:49:50 2020
|
|||
|
Host name : nazare094.cluster
|