8183 lines
329 KiB
Plaintext
8183 lines
329 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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|
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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
|
||
the code or for the correctness of the results.
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||
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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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|
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Anders Osted, Copenhagen University, Denmark (QM/MM)
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||
Martin J. Packer, University of Sheffield, UK (SOPPA)
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||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 15:32:26 2019
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Host name : nazare063.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ
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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
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
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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|
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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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||
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||
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Content of the .mol file
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||
----------------------------
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BASIS
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||
cc-pVDZ
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CO/Scan
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Dalton Run w/o symmetry
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AtomTypes=2 Charge=0 Cartesian
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Charge=5.0 Atoms=1
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||
B 0.0000000 0.0000000000 0.000
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Charge=9.0 Atoms=1
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F 0.00000000 0.0000000000 2.300
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
|
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|
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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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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****************************************************************************
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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: 5.00000
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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 = 5 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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Atomic type no. 2
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--------------------
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Nuclear charge: 9.00000
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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 = 9 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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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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Symmetry Independent Centres
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----------------------------
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9 : 0.00000000 0.00000000 0.84382991 Isotope 1
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5 : 0.00000000 0.00000000 -1.45617009 Isotope 1
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The following elements were found: X Y
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|
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: C(oo,v)
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@ Represented as: C2v
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
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* The point group was generated by:
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||
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Reflection in the yz-plane
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||
Reflection in the xz-plane
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||
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* Group multiplication table
|
||
|
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| E C2z Oxz Oyz
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-----+--------------------
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E | E C2z Oxz Oyz
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C2z | C2z E Oyz Oxz
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Oxz | Oxz Oyz E C2z
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Oyz | Oyz Oxz C2z E
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||
|
||
* Character table
|
||
|
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| E C2z Oxz Oyz
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||
-----+--------------------
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A1 | 1 1 1 1
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B1 | 1 -1 1 -1
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B2 | 1 -1 -1 1
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A2 | 1 1 -1 -1
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||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
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||
-----+--------------------
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||
A1 | A1 B1 B2 A2
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||
B1 | B1 A1 A2 B2
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||
B2 | B2 A2 A1 B1
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||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
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||
---------------
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||
|
||
B 11.009305
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||
F 18.998403
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||
|
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Total mass: 30.007708 amu
|
||
Natural abundance: 80.100 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
B 1 5.0000 27 15 [9s4p1d|3s2p1d]
|
||
F 1 9.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 54 30
|
||
----------------------------------------------------------------------
|
||
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
|
||
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.4561700914
|
||
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8438299086
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 B z 3
|
||
2 F z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 B x 1
|
||
4 F x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 B y 2
|
||
6 F y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
B F
|
||
------ ------
|
||
B : 0.000000
|
||
F : 1.217108 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
|
||
between atoms 2 and 1, "F " and "B ".
|
||
|
||
Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F B 1.217108
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 10.325287 0.000000 1.000000 0.000000
|
||
IC 10.325287 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 48945.76 MHz ( 1.632655 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 19.565217391304 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 6 6 2
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 B s 1
|
||
2 B s 2
|
||
3 B s 3
|
||
4 B pz 6
|
||
5 B pz 9
|
||
6 B dxx 10
|
||
7 B dyy 13
|
||
8 B dzz 15
|
||
9 F s 16
|
||
10 F s 17
|
||
11 F s 18
|
||
12 F pz 21
|
||
13 F pz 24
|
||
14 F dxx 25
|
||
15 F dyy 28
|
||
16 F dzz 30
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
17 B px 4
|
||
18 B px 7
|
||
19 B dxz 12
|
||
20 F px 19
|
||
21 F px 22
|
||
22 F dxz 27
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
23 B py 5
|
||
24 B py 8
|
||
25 B dyz 14
|
||
26 F py 20
|
||
27 F py 23
|
||
28 F dyz 29
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
29 B dxy 11
|
||
30 F dxy 26
|
||
|
||
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 0.31361872 0.79713923 2.65897025
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
|
||
HERMIT - Megabytes written: 0.330
|
||
|
||
Total CPU time used in HERMIT: 0.09 seconds
|
||
Total wall time used in HERMIT: 0.04 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 6 2 2 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
|
||
-26.385064 -7.707069 -1.740876 -0.798485 -0.388773
|
||
-0.164834
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.773900 -0.266000
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.773900 -0.266000
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 15:32:26 2019
|
||
Host name : nazare063.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 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 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 30 | 16 6 6 2
|
||
@ Number of basis functions 30 | 16 6 6 2
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 5 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -123.932943690 1.61D+00 -1.24D+02 5 1 1 0
|
||
Virial theorem: -V/T = 1.998752
|
||
@ MULPOP B 0.26; F -0.26;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -124.093323417 3.50D-01 -1.60D-01 5 1 1 0
|
||
Virial theorem: -V/T = 1.998526
|
||
@ MULPOP B 0.06; F -0.06;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -124.104514552 8.73D-02 -1.12D-02 5 1 1 0
|
||
Virial theorem: -V/T = 1.999385
|
||
@ MULPOP B 0.04; F -0.04;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -124.105475461 2.04D-02 -9.61D-04 5 1 1 0
|
||
Virial theorem: -V/T = 1.999200
|
||
@ MULPOP B 0.04; F -0.04;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -124.105517461 7.28D-03 -4.20D-05 5 1 1 0
|
||
Virial theorem: -V/T = 1.999379
|
||
@ MULPOP B 0.03; F -0.03;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -124.105520633 2.13D-03 -3.17D-06 5 1 1 0
|
||
Virial theorem: -V/T = 1.999271
|
||
@ MULPOP B 0.04; F -0.04;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -124.105520892 1.73D-04 -2.60D-07 5 1 1 0
|
||
Virial theorem: -V/T = 1.999293
|
||
@ MULPOP B 0.04; F -0.04;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -124.105520898 3.06D-05 -5.54D-09 5 1 1 0
|
||
Virial theorem: -V/T = 1.999291
|
||
@ MULPOP B 0.04; F -0.04;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -124.105520898 3.00D-06 -1.29D-10 5 1 1 0
|
||
Virial theorem: -V/T = 1.999292
|
||
@ MULPOP B 0.04; F -0.04;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -124.105520898 4.34D-07 -1.36D-12 5 1 1 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -124.105520897960 4.34D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 14
|
||
Orbital occupations : 5 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -26.39390768 -7.70852059 -1.72928740 -0.87483516 -0.39664171
|
||
0.24270593 0.45414474 0.75609724 0.88248389 1.20302444
|
||
1.68129840 1.72415527 2.30100151 3.90382863 4.55279407
|
||
8.03723137
|
||
|
||
2 B1 -0.76051026 0.11285375 0.47819586 1.05129529 1.51420052
|
||
4.11058340
|
||
|
||
3 B2 -0.76051026 0.11285375 0.47819586 1.05129529 1.51420052
|
||
4.11058340
|
||
|
||
4 A2 0.88248389 3.90382863
|
||
|
||
E(LUMO) : 0.11285375 au (symmetry 2)
|
||
- E(HOMO) : -0.39664171 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.50949546 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.031 0.008
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -124.105520897960
|
||
@ Nuclear repulsion: 19.565217391304
|
||
@ Electronic energy: -143.670738289264
|
||
|
||
@ Final gradient norm: 0.000000434025
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 15:32:26 2019
|
||
Host name : nazare063.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 B :s 0.0003 1.0020 -0.0207 -0.0010 -0.0163 -0.0966 -0.5576
|
||
2 B :s 0.0009 0.0119 0.2284 -0.4908 0.7178 -0.2464 -2.4458
|
||
3 B :s -0.0001 -0.0032 -0.1091 0.2579 0.2090 1.0014 3.3289
|
||
4 B :pz 0.0007 0.0116 0.2152 -0.3747 -0.5463 0.1594 0.7289
|
||
5 B :pz 0.0000 -0.0057 -0.1027 0.2137 0.1261 1.1124 -0.7865
|
||
6 B :dxx 0.0000 -0.0018 -0.0136 0.0160 0.0103 -0.0261 -0.1833
|
||
7 B :dyy 0.0000 -0.0018 -0.0136 0.0160 0.0103 -0.0261 -0.1833
|
||
8 B :dzz 0.0001 0.0011 0.0280 -0.0420 -0.0342 0.0038 -0.1838
|
||
9 F :s 1.0006 0.0003 -0.0006 -0.0030 -0.0033 0.0347 0.0089
|
||
10 F :s 0.0043 0.0038 0.9413 0.2397 -0.1076 -0.1931 -0.0068
|
||
11 F :s -0.0025 -0.0102 -0.1099 0.1945 0.0112 -0.7926 -0.0893
|
||
12 F :pz -0.0013 -0.0030 -0.1333 0.8823 0.2041 0.0549 -0.1005
|
||
13 F :pz 0.0013 0.0054 0.0549 -0.1066 -0.0234 0.0698 0.0339
|
||
14 F :dxx -0.0006 0.0002 -0.0001 0.0014 0.0015 0.0175 0.0046
|
||
15 F :dyy -0.0006 0.0002 -0.0001 0.0014 0.0015 0.0175 0.0046
|
||
16 F :dzz -0.0006 0.0007 0.0114 -0.0182 -0.0046 0.0097 0.0063
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 B :s -0.1822 0.0000 -0.7127 0.0639 -0.1938 0.5405 0.0000
|
||
2 B :s -0.9716 -0.0000 -3.3327 -1.2190 0.4354 1.4492 0.0000
|
||
3 B :s 1.2292 0.0000 1.7502 -0.6918 0.9341 -0.7650 -0.0000
|
||
4 B :pz -1.0175 0.0000 -2.0683 1.1985 0.0412 1.8115 -0.0000
|
||
5 B :pz 1.1219 -0.0000 1.0916 -0.4464 0.3194 -0.3151 0.0000
|
||
6 B :dxx -0.2517 0.4987 0.3513 0.4563 -0.5428 0.1117 0.0553
|
||
7 B :dyy -0.2517 -0.4987 0.3513 0.4563 -0.5428 0.1117 -0.0553
|
||
8 B :dzz 0.3916 -0.0000 -0.3776 1.2054 0.0071 0.5784 -0.0000
|
||
9 F :s 0.0519 0.0000 0.0442 -0.1252 0.0823 0.7343 0.0000
|
||
10 F :s 0.3001 0.0000 0.5189 -0.6189 0.3057 2.8384 0.0000
|
||
11 F :s -0.7512 -0.0000 0.9075 -0.4822 -0.8855 -5.4488 -0.0000
|
||
12 F :pz -0.5745 -0.0000 0.1999 0.5406 1.2051 -0.0474 -0.0000
|
||
13 F :pz 0.2568 0.0000 -1.6273 0.0166 -1.4991 1.2468 0.0000
|
||
14 F :dxx 0.0189 0.0133 0.0311 -0.0208 0.0215 0.0979 -0.5016
|
||
15 F :dyy 0.0189 -0.0133 0.0311 -0.0208 0.0215 0.0979 0.5016
|
||
16 F :dzz -0.0054 -0.0000 -0.0268 -0.0531 0.0232 0.2466 0.0000
|
||
|
||
Orbital 15
|
||
1 B :s -0.5572
|
||
2 B :s -2.2907
|
||
3 B :s 1.2208
|
||
4 B :pz -1.6925
|
||
5 B :pz 0.7631
|
||
6 B :dxx 0.1236
|
||
7 B :dyy 0.1236
|
||
8 B :dzz -0.2473
|
||
9 F :s -0.3035
|
||
10 F :s -1.1711
|
||
11 F :s 2.4562
|
||
12 F :pz 0.0559
|
||
13 F :pz -1.0476
|
||
14 F :dxx -0.3105
|
||
15 F :dyy -0.3105
|
||
16 F :dzz 0.6112
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6
|
||
1 B :px -0.2222 -0.5951 1.7141 0.1331 -0.2804 0.3405
|
||
2 B :px 0.0662 -0.5119 -1.7471 0.0965 -0.2018 -0.1209
|
||
3 B :dxz -0.0511 -0.0072 -0.0058 1.1707 -0.4298 0.3641
|
||
4 F :px -0.9273 0.3188 -0.1173 -0.3851 -1.3025 0.1141
|
||
5 F :px 0.0079 0.1389 0.0165 -0.2684 2.0053 -0.3922
|
||
6 F :dxz 0.0197 0.0063 -0.0249 -0.0282 0.0487 1.0346
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6
|
||
1 B :py -0.2222 -0.5951 1.7141 0.1331 -0.2804 0.3405
|
||
2 B :py 0.0662 -0.5119 -1.7471 0.0965 -0.2018 -0.1209
|
||
3 B :dyz -0.0511 -0.0072 -0.0058 1.1707 -0.4298 0.3641
|
||
4 F :py -0.9273 0.3188 -0.1173 -0.3851 -1.3025 0.1141
|
||
5 F :py 0.0079 0.1389 0.0165 -0.2684 2.0053 -0.3922
|
||
6 F :dyz 0.0197 0.0063 -0.0249 -0.0282 0.0487 1.0346
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2
|
||
1 B :dxy -0.9974 -0.1106
|
||
2 F :dxy -0.0265 1.0032
|
||
|
||
Total CPU time used in SIRIUS : 0.06 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 15:32:26 2019
|
||
Host name : nazare063.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 : 65
|
||
Number of t2 amplitudes : 3837
|
||
Total number of amplitudes in ccsd : 3902
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -124.3635023525894354
|
||
Iter. 1: Coupled cluster CC2 energy : -124.3631871389898151
|
||
Iter. 2: Coupled cluster CC2 energy : -124.3668095555652826
|
||
Iter. 3: Coupled cluster CC2 energy : -124.3680676730170660
|
||
Iter. 4: Coupled cluster CC2 energy : -124.3680629581354395
|
||
Iter. 5: Coupled cluster CC2 energy : -124.3680563909060481
|
||
Iter. 6: Coupled cluster CC2 energy : -124.3680582128805270
|
||
Iter. 7: Coupled cluster CC2 energy : -124.3680584594996930
|
||
Iter. 8: Coupled cluster CC2 energy : -124.3680582937683852
|
||
Iter. 9: Coupled cluster CC2 energy : -124.3680582890261945
|
||
|
||
CC2 energy converged to within 0.10D-07 is -124.368058289026
|
||
Final 2-norm of the CC vector function: 8.43806993D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -124.1055208980
|
||
|
||
Total MP2 energy: -124.3635023526
|
||
|
||
Total CC2 energy: -124.3680582890
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 3902
|
||
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. 61
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3934175428 10.7054359125
|
||
2 0.4698356513 12.7848784221
|
||
3 0.5261148259 14.3163126656
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -123.974640746210838
|
||
@@ 1 2 -123.898222637762743
|
||
@@ 1 3 -123.841943463144489
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7054 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5171 %
|
||
|
||
Double Excitation Contribution : 2.4829 %
|
||
|
||
||T1||/||T2|| : 6.2671
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.970600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.040297 |
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.091555 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.035919 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.035918 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.197502
|
||
|
||
Printed all double excitations greater than 0.031514
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4429 %
|
||
|
||
Double Excitation Contribution : 4.5571 %
|
||
|
||
||T1||/||T2|| : 4.5764
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | -0.673241 |
|
||
| 3 3 | 1 1 | 61 | | 0.673243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.080566 |
|
||
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.080567 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
Printed all single excitations greater than 0.195390
|
||
|
||
Printed all double excitations greater than 0.042695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3163 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5423 %
|
||
|
||
Double Excitation Contribution : 6.4577 %
|
||
|
||
||T1||/||T2|| : 3.8060
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 46 | | 0.225939 |
|
||
| 2 2 | 1 1 | 56 | | 0.638744 |
|
||
| 3 3 | 1 1 | 61 | | 0.638744 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.082065 |
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.136169 |
|
||
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.082066 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9482
|
||
|
||
Printed all single excitations greater than 0.193435
|
||
|
||
Printed all double excitations greater than 0.050824
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 7739
|
||
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. 61
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3478222560 9.4647250440
|
||
2 0.4387600888 11.9392693532
|
||
3 0.4552574462 12.3881852823
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -124.020236033056477
|
||
@@ 1 2 -123.929298200192974
|
||
@@ 1 3 -123.912800842853002
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4647 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5042 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1318 % / 0.3640 %
|
||
|
||
||T1||/||T2|| : 14.1668
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.974796 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.030084 |
|
||
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.018183 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
|
||
Printed all single excitations greater than 0.199504
|
||
|
||
|
||
Printed all double excitations greater than 0.014082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9393 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5036 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7637 % / 0.7327 %
|
||
|
||
||T1||/||T2|| : 8.1133
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | 0.675482 |
|
||
| 3 3 | 1 1 | 61 | | 0.675511 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.057774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
|
||
Printed all single excitations greater than 0.198498
|
||
|
||
|
||
Printed all double excitations greater than 0.024466
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3473 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4358 % / 1.2168 %
|
||
|
||
||T1||/||T2|| : 7.7141
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | -0.680600 |
|
||
| 3 3 | 1 1 | 61 | | 0.680593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.066211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
|
||
Printed all single excitations greater than 0.198340
|
||
|
||
|
||
Printed all double excitations greater than 0.025711
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3268
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2521363276 6.8609784832
|
||
2 0.5351981648 14.5634828902
|
||
3 0.5783676033 15.7381830671
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.115921961439653
|
||
@@ 2 2 -123.832860124248498
|
||
@@ 2 3 -123.789690685760405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5760 %
|
||
|
||
Double Excitation Contribution : 2.4240 %
|
||
|
||
||T1||/||T2|| : 6.3446
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.965998 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051979 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.041662 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.054508 |
|
||
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.045849 |
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.046159 |
|
||
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.045849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.197561
|
||
|
||
Printed all double excitations greater than 0.031138
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5635 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1149 %
|
||
|
||
Double Excitation Contribution : 2.8851 %
|
||
|
||
||T1||/||T2|| : 5.8018
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 5 | 22 | | 0.950250 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.130301 |
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.034357 |
|
||
| 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.038387 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9605
|
||
|
||
Printed all single excitations greater than 0.197094
|
||
|
||
Printed all double excitations greater than 0.033971
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4003 %
|
||
|
||
Double Excitation Contribution : 5.5997 %
|
||
|
||
||T1||/||T2|| : 4.1059
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.922276 |
|
||
| 2 1 | 2 5 | 22 | | 0.201850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | -0.070942 |
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.103253 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.091753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
Printed all single excitations greater than 0.194320
|
||
|
||
Printed all double excitations greater than 0.047327
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6498
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1347057076 3.6655287641
|
||
2 0.5099201893 13.8756341881
|
||
3 0.5514349490 15.0053082649
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.233352581450717
|
||
@@ 2 2 -123.858138099702444
|
||
@@ 2 3 -123.816623339993455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6655 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7343 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0566 % / 0.2091 %
|
||
|
||
||T1||/||T2|| : 19.3746
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.957546 |
|
||
| 2 1 | 2 5 | 22 | | -0.277098 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.018605 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9970
|
||
|
||
|
||
Printed all single excitations greater than 0.199734
|
||
|
||
|
||
Printed all double excitations greater than 0.010309
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6716 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0701 % / 0.2583 %
|
||
|
||
||T1||/||T2|| : 17.4206
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.269445 |
|
||
| 2 1 | 2 5 | 22 | | 0.951012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.011908 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.011568 |
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.014526 |
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.020236 |
|
||
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.012285 |
|
||
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.199671
|
||
|
||
|
||
Printed all double excitations greater than 0.011462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1165 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5917 % / 1.2918 %
|
||
|
||
||T1||/||T2|| : 7.2175
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.945280 |
|
||
| 2 1 | 2 4 | 17 | | -0.243904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | 0.031347 |
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.044134 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.040970 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.045889 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.198108
|
||
|
||
|
||
Printed all double excitations greater than 0.027448
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3268
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2521363276 6.8609784832
|
||
2 0.5351981648 14.5634828902
|
||
3 0.5783676033 15.7381830671
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.115921961439653
|
||
@@ 3 2 -123.832860124248498
|
||
@@ 3 3 -123.789690685760419
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5760 %
|
||
|
||
Double Excitation Contribution : 2.4240 %
|
||
|
||
||T1||/||T2|| : 6.3446
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.965998 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051979 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.041662 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.054508 |
|
||
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.045849 |
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.046159 |
|
||
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.045849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.197561
|
||
|
||
Printed all double excitations greater than 0.031138
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5635 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1149 %
|
||
|
||
Double Excitation Contribution : 2.8851 %
|
||
|
||
||T1||/||T2|| : 5.8018
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 5 | 22 | | 0.950250 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.130301 |
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.034357 |
|
||
| 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.038387 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9605
|
||
|
||
Printed all single excitations greater than 0.197094
|
||
|
||
Printed all double excitations greater than 0.033971
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4003 %
|
||
|
||
Double Excitation Contribution : 5.5997 %
|
||
|
||
||T1||/||T2|| : 4.1059
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.922276 |
|
||
| 3 1 | 2 5 | 22 | | 0.201850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | -0.070942 |
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.091753 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.103253 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
Printed all single excitations greater than 0.194320
|
||
|
||
Printed all double excitations greater than 0.047327
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6498
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1347057076 3.6655287641
|
||
2 0.5099201893 13.8756341881
|
||
3 0.5514349490 15.0053082649
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.233352581450717
|
||
@@ 3 2 -123.858138099702444
|
||
@@ 3 3 -123.816623339993455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6655 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7343 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0566 % / 0.2091 %
|
||
|
||
||T1||/||T2|| : 19.3746
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.957546 |
|
||
| 3 1 | 2 5 | 22 | | -0.277098 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.018605 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9970
|
||
|
||
|
||
Printed all single excitations greater than 0.199734
|
||
|
||
|
||
Printed all double excitations greater than 0.010309
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6716 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0701 % / 0.2583 %
|
||
|
||
||T1||/||T2|| : 17.4206
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.269445 |
|
||
| 3 1 | 2 5 | 22 | | 0.951012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.011908 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.011568 |
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.014526 |
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.020236 |
|
||
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.012285 |
|
||
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.017215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.199671
|
||
|
||
|
||
Printed all double excitations greater than 0.011462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1165 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5917 % / 1.2918 %
|
||
|
||
||T1||/||T2|| : 7.2175
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.945280 |
|
||
| 3 1 | 2 4 | 17 | | -0.243904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | 0.031347 |
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.045889 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.044134 |
|
||
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.040970 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.198108
|
||
|
||
|
||
Printed all double excitations greater than 0.027448
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2764
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no.801
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4692339372 12.7685049482
|
||
2 0.4698369653 12.7849141789
|
||
3 0.8201267496 22.3167840830
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -123.898824351873486
|
||
@@ 4 2 -123.898221323724599
|
||
@@ 4 3 -123.547931539469886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7071 %
|
||
|
||
Double Excitation Contribution : 5.2929 %
|
||
|
||
||T1||/||T2|| : 4.2300
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | -0.670088 |
|
||
| 3 2 | 1 1 | 11 | | 0.670088 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.073095 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.073095 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.073095 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.073095 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
Printed all single excitations greater than 0.194635
|
||
|
||
Printed all double excitations greater than 0.046013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0731 %
|
||
|
||
Double Excitation Contribution : 5.9269 %
|
||
|
||
||T1||/||T2|| : 3.9840
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.668392 |
|
||
| 3 2 | 1 1 | 11 | | 0.668392 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.083605 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.076369 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.076369 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.083605 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9587
|
||
|
||
Printed all single excitations greater than 0.193983
|
||
|
||
Printed all double excitations greater than 0.048690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3168 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2356 %
|
||
|
||
Double Excitation Contribution : 6.7644 %
|
||
|
||
||T1||/||T2|| : 3.7126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 17 | | 0.665635 |
|
||
| 3 2 | 2 1 | 12 | | 0.665635 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.083911 |
|
||
| 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.077612 |
|
||
| 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.077612 |
|
||
| 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.083911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
Printed all single excitations greater than 0.193117
|
||
|
||
Printed all double excitations greater than 0.052017
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5508
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
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 0.4552571995 12.3881785692
|
||
2 0.4676403669 12.7251416964
|
||
3 0.8199123823 22.3109508546
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -123.912801089552261
|
||
@@ 4 2 -123.900417922102946
|
||
@@ 4 3 -123.548145906678130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3473 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4359 % / 1.2168 %
|
||
|
||
||T1||/||T2|| : 7.7142
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.680598 |
|
||
| 3 2 | 1 1 | 11 | | 0.680598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.034938 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.031267 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.031267 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.034938 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
|
||
Printed all single excitations greater than 0.198340
|
||
|
||
|
||
Printed all double excitations greater than 0.025711
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7251 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1212 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4602 % / 1.4187 %
|
||
|
||
||T1||/||T2|| : 7.2266
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.682130 |
|
||
| 3 2 | 1 1 | 11 | | -0.682130 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.040847 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.033450 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.033450 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.040847 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.198112
|
||
|
||
|
||
Printed all double excitations greater than 0.027414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3110 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7236 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6218 % / 1.6546 %
|
||
|
||
||T1||/||T2|| : 6.5520
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 17 | | 0.679040 |
|
||
| 3 2 | 2 1 | 12 | | 0.679040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.031919 |
|
||
| 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.041815 |
|
||
| 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.038597 |
|
||
| 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.031919 |
|
||
| 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.038597 |
|
||
| 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.041815 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
|
||
Printed all single excitations greater than 0.197710
|
||
|
||
|
||
Printed all double excitations greater than 0.030176
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 65
|
||
Number of t2 amplitudes : 3837
|
||
Total number of amplitudes in ccsd : 3902
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -124.3680582890261945
|
||
Iter. 1: Coupled cluster CCSD energy : -124.3697620812448577
|
||
Iter. 2: Coupled cluster CCSD energy : -124.3777955626771217
|
||
Iter. 3: Coupled cluster CCSD energy : -124.3786340731151370
|
||
Iter. 4: Coupled cluster CCSD energy : -124.3784300804636160
|
||
Iter. 5: Coupled cluster CCSD energy : -124.3784296678474846
|
||
Iter. 6: Coupled cluster CCSD energy : -124.3784012822260650
|
||
Iter. 7: Coupled cluster CCSD energy : -124.3783989631775597
|
||
Iter. 8: Coupled cluster CCSD energy : -124.3783985866294870
|
||
Iter. 9: Coupled cluster CCSD energy : -124.3783986342015311
|
||
Iter. 10: Coupled cluster CCSD energy : -124.3783985244946138
|
||
Iter. 11: Coupled cluster CCSD energy : -124.3783985294107595
|
||
|
||
CCSD energy converged to within 0.10D-07 is -124.378398529411
|
||
Final 2-norm of the CC vector function: 5.10404630D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -124.1055208980
|
||
|
||
Total RSTAR energy: -124.3680582890
|
||
|
||
Total CCSD energy: -124.3783985294
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 3902
|
||
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 0.3962364636 10.7821426491
|
||
2 0.4464147866 12.1475642739
|
||
3 0.5000298042 13.6065031172
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -123.982162065808481
|
||
@@ 1 2 -123.931983742859373
|
||
@@ 1 3 -123.878368725259548
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1750 %
|
||
|
||
Double Excitation Contribution : 4.8250 %
|
||
|
||
||T1||/||T2|| : 4.4413
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.962658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.055732 |
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.127472 |
|
||
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.061009 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.048059 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.048059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.195115
|
||
|
||
Printed all double excitations greater than 0.043932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1476 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.3834 %
|
||
|
||
Double Excitation Contribution : 43.6166 %
|
||
|
||
||T1||/||T2|| : 1.1370
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 4 5 | 48 | | 0.168842 |
|
||
| 2 2 | 1 1 | 56 | | -0.502817 |
|
||
| 3 3 | 1 1 | 61 | | 0.502817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.381410 |
|
||
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.228974 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.381410 |
|
||
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.228974 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
Printed all single excitations greater than 0.150178
|
||
|
||
Printed all double excitations greater than 0.132086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6065 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 63.0002 %
|
||
|
||
Double Excitation Contribution : 36.9998 %
|
||
|
||
||T1||/||T2|| : 1.3049
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 4 5 | 48 | | -0.163441 |
|
||
| 2 2 | 1 1 | 56 | | -0.533626 |
|
||
| 3 3 | 1 1 | 61 | | 0.533626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.347362 |
|
||
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.205245 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.347362 |
|
||
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.205245 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
Printed all single excitations greater than 0.158745
|
||
|
||
Printed all double excitations greater than 0.121655
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 7739
|
||
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 0.3540751268 9.6348743140
|
||
2 0.4405064959 11.9867915072
|
||
3 0.4588646142 12.4863413168
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -124.024323402631111
|
||
@@ 1 2 -123.937892033502109
|
||
@@ 1 3 -123.919533915231540
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0822 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1605 % / 0.7573 %
|
||
|
||
||T1||/||T2|| : 10.3899
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.974338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.042639 |
|
||
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.030923 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.021597 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.019381 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.021597 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.019381 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.199080
|
||
|
||
|
||
Printed all double excitations greater than 0.019161
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9868 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3298 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6797 % / 0.9906 %
|
||
|
||
||T1||/||T2|| : 7.6728
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | 0.673449 |
|
||
| 3 3 | 1 1 | 61 | | 0.673449 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.045351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
|
||
Printed all single excitations greater than 0.198323
|
||
|
||
|
||
Printed all double excitations greater than 0.025848
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2089 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4245 % / 1.3666 %
|
||
|
||
||T1||/||T2|| : 7.4049
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | -0.678129 |
|
||
| 3 3 | 1 1 | 61 | | 0.678129 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.055766 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9606
|
||
|
||
|
||
Printed all single excitations greater than 0.198201
|
||
|
||
|
||
Printed all double excitations greater than 0.026766
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3268
|
||
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 0.2523619411 6.8671177394
|
||
2 0.5245808167 14.2745701519
|
||
3 0.5861952551 15.9511843081
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.126036588305183
|
||
@@ 2 2 -123.853817712728883
|
||
@@ 2 3 -123.792203274328585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8671 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2112 %
|
||
|
||
Double Excitation Contribution : 4.7888 %
|
||
|
||
||T1||/||T2|| : 4.4589
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.953535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.092286 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.053228 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.093082 |
|
||
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.063044 |
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.061272 |
|
||
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
Printed all single excitations greater than 0.195152
|
||
|
||
Printed all double excitations greater than 0.043766
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.8585 %
|
||
|
||
Double Excitation Contribution : 11.1415 %
|
||
|
||
||T1||/||T2|| : 2.8241
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 5 | 22 | | 0.914328 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.283807 |
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.085891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
Printed all single excitations greater than 0.188530
|
||
|
||
Printed all double excitations greater than 0.066758
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9512 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0025 %
|
||
|
||
Double Excitation Contribution : 8.9975 %
|
||
|
||
||T1||/||T2|| : 3.1803
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.903960 |
|
||
| 2 1 | 2 4 | 17 | | -0.196074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | -0.062486 |
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.077328 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.065786 |
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.094667 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.123003 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.062546 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.060774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9495
|
||
|
||
Printed all single excitations greater than 0.190790
|
||
|
||
Printed all double excitations greater than 0.059992
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6498
|
||
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 0.1423308411 3.8730192028
|
||
2 0.5152403787 14.0204039041
|
||
3 0.5590602418 15.2128030361
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.236067688285502
|
||
@@ 2 2 -123.863158150755723
|
||
@@ 2 3 -123.819338287610762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5287 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0598 % / 0.4115 %
|
||
|
||
||T1||/||T2|| : 14.5317
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.956543 |
|
||
| 2 1 | 2 5 | 22 | | -0.277142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020320 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.026685 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.019381 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.014095 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
|
||
Printed all single excitations greater than 0.199528
|
||
|
||
|
||
Printed all double excitations greater than 0.013731
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1645 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0930 % / 0.7425 %
|
||
|
||
||T1||/||T2|| : 10.8947
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.268008 |
|
||
| 2 1 | 2 5 | 22 | | 0.953389 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.020479 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020711 |
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.034946 |
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.033834 |
|
||
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.026260 |
|
||
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.032716 |
|
||
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.019366 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.199163
|
||
|
||
|
||
Printed all double excitations greater than 0.018281
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2128 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8674 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4985 % / 1.6341 %
|
||
|
||
||T1||/||T2|| : 6.7742
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.945451 |
|
||
| 2 1 | 2 4 | 17 | | -0.256330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.035190 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.035171 |
|
||
| 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.031388 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.035722 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.030329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.197856
|
||
|
||
|
||
Printed all double excitations greater than 0.029207
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3268
|
||
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 0.2523619411 6.8671177394
|
||
2 0.5245808167 14.2745701519
|
||
3 0.5861952551 15.9511843081
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.126036588305183
|
||
@@ 3 2 -123.853817712728883
|
||
@@ 3 3 -123.792203274328585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8671 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2112 %
|
||
|
||
Double Excitation Contribution : 4.7888 %
|
||
|
||
||T1||/||T2|| : 4.4589
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.953535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.092286 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.053228 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.093082 |
|
||
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.063044 |
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.061272 |
|
||
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
Printed all single excitations greater than 0.195152
|
||
|
||
Printed all double excitations greater than 0.043766
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.8585 %
|
||
|
||
Double Excitation Contribution : 11.1415 %
|
||
|
||
||T1||/||T2|| : 2.8241
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 5 | 22 | | 0.914328 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.283807 |
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.085891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
Printed all single excitations greater than 0.188530
|
||
|
||
Printed all double excitations greater than 0.066758
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9512 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0025 %
|
||
|
||
Double Excitation Contribution : 8.9975 %
|
||
|
||
||T1||/||T2|| : 3.1803
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.903960 |
|
||
| 3 1 | 2 4 | 17 | | -0.196074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | -0.062486 |
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.065786 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.077328 |
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.094667 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.062546 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.123003 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.060774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9495
|
||
|
||
Printed all single excitations greater than 0.190790
|
||
|
||
Printed all double excitations greater than 0.059992
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6498
|
||
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 0.1423308411 3.8730192028
|
||
2 0.5152403787 14.0204039041
|
||
3 0.5590602418 15.2128030361
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.236067688285488
|
||
@@ 3 2 -123.863158150755723
|
||
@@ 3 3 -123.819338287610762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5287 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0598 % / 0.4115 %
|
||
|
||
||T1||/||T2|| : 14.5317
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.956543 |
|
||
| 3 1 | 2 5 | 22 | | -0.277142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020320 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.026685 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.019381 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.014095 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
|
||
Printed all single excitations greater than 0.199528
|
||
|
||
|
||
Printed all double excitations greater than 0.013731
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1645 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0930 % / 0.7425 %
|
||
|
||
||T1||/||T2|| : 10.8947
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.268008 |
|
||
| 3 1 | 2 5 | 22 | | 0.953389 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.020479 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020711 |
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.034946 |
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.033834 |
|
||
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.026260 |
|
||
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.019366 |
|
||
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.032716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.199163
|
||
|
||
|
||
Printed all double excitations greater than 0.018281
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2128 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8674 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4985 % / 1.6341 %
|
||
|
||
||T1||/||T2|| : 6.7742
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.945451 |
|
||
| 3 1 | 2 4 | 17 | | -0.256330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.035171 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.035190 |
|
||
| 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.031388 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.035722 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.030329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.197856
|
||
|
||
|
||
Printed all double excitations greater than 0.029207
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2764
|
||
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 0.4464148012 12.1475646713
|
||
2 0.4741719889 12.9028761720
|
||
3 0.5000299271 13.6065064615
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -123.931983728255332
|
||
@@ 4 2 -123.904226540496012
|
||
@@ 4 3 -123.878368602359842
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1476 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 43.4478 %
|
||
|
||
Double Excitation Contribution : 56.5522 %
|
||
|
||
||T1||/||T2|| : 0.8765
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.441385 |
|
||
| 3 2 | 1 1 | 11 | | 0.441385 |
|
||
| 4 1 | 1 5 | 9 | | 0.148213 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.669625 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.201000 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.201000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
Printed all single excitations greater than 0.131830
|
||
|
||
Printed all double excitations greater than 0.150402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2205 %
|
||
|
||
Double Excitation Contribution : 5.7795 %
|
||
|
||
||T1||/||T2|| : 4.0376
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | -0.666468 |
|
||
| 3 2 | 1 1 | 11 | | 0.666468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.064230 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.064230 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.064230 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.064230 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9512
|
||
|
||
Printed all single excitations greater than 0.194134
|
||
|
||
Printed all double excitations greater than 0.048081
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6065 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 50.4618 %
|
||
|
||
Double Excitation Contribution : 49.5382 %
|
||
|
||
||T1||/||T2|| : 1.0093
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.477581 |
|
||
| 3 2 | 1 1 | 11 | | 0.477581 |
|
||
| 4 1 | 1 5 | 9 | | -0.146274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.621762 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.183689 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.183689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
Printed all single excitations greater than 0.142073
|
||
|
||
Printed all double excitations greater than 0.140767
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5508
|
||
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 0.4329836811 11.7820853031
|
||
2 0.4588631666 12.4863019268
|
||
3 0.4898491338 13.3294729834
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -123.945414848310435
|
||
@@ 4 2 -123.919535362785211
|
||
@@ 4 3 -123.888549395658956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 60.5998 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7234 % / 38.6768 %
|
||
|
||
||T1||/||T2|| : 1.2402
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.534657 |
|
||
| 3 2 | 1 1 | 11 | | -0.534657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.557491 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.172889 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.172889 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
|
||
Printed all single excitations greater than 0.155692
|
||
|
||
|
||
Printed all double excitations greater than 0.125539
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2088 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4245 % / 1.3667 %
|
||
|
||
||T1||/||T2|| : 7.4046
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.678133 |
|
||
| 3 2 | 1 1 | 11 | | 0.678133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.030932 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.030932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
|
||
Printed all single excitations greater than 0.198201
|
||
|
||
|
||
Printed all double excitations greater than 0.026767
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3295 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.7008 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4507 % / 11.8486 %
|
||
|
||
||T1||/||T2|| : 2.6703
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.642813 |
|
||
| 3 2 | 1 1 | 11 | | -0.642813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.292017 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.089936 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.089936 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
|
||
Printed all single excitations greater than 0.187297
|
||
|
||
|
||
Printed all double excitations greater than 0.070141
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 65
|
||
Number of t2 amplitudes : 3837
|
||
Total number of amplitudes in ccsd : 3902
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -124.3783985294107595
|
||
Iter. 1: Coupled cluster CC3 energy : -124.3850662346255831
|
||
Iter. 2: Coupled cluster CC3 energy : -124.3847107650763917
|
||
Iter. 3: Coupled cluster CC3 energy : -124.3851413742387280
|
||
Iter. 4: Coupled cluster CC3 energy : -124.3852144099570154
|
||
Iter. 5: Coupled cluster CC3 energy : -124.3852146500395861
|
||
Iter. 6: Coupled cluster CC3 energy : -124.3852139520235056
|
||
Iter. 7: Coupled cluster CC3 energy : -124.3852141431081577
|
||
Iter. 8: Coupled cluster CC3 energy : -124.3852141082270180
|
||
Iter. 9: Coupled cluster CC3 energy : -124.3852141151357955
|
||
|
||
CC3 energy converged to within 0.10D-07 is -124.385214115136
|
||
Final 2-norm of the CC vector function: 5.31856365D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -124.1055208980
|
||
|
||
Total RSTAR energy: -124.3783985294
|
||
|
||
Total CC3 energy: -124.3852141151
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 3902
|
||
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= 0.500030
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3890728218 10.5872100400
|
||
2 0.4271271002 11.6227196293
|
||
3 0.4879025227 13.2765030024
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -123.996141293323930
|
||
@@ 1 2 -123.958087014962601
|
||
@@ 1 3 -123.897311592429176
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5872 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1461 %
|
||
|
||
Double Excitation Contribution : 5.8539 %
|
||
|
||
||T1||/||T2|| : 4.0103
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.958879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.060464 |
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.130483 |
|
||
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.061416 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.059984 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.050073 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.059984 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.050073 |
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.055419 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.055419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.194058
|
||
|
||
Printed all double excitations greater than 0.048390
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6227 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.4281 %
|
||
|
||
Double Excitation Contribution : 66.5719 %
|
||
|
||
||T1||/||T2|| : 0.7086
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 4 5 | 48 | | 0.195696 |
|
||
| 2 2 | 1 1 | 56 | | -0.373315 |
|
||
| 3 3 | 1 1 | 61 | | 0.373315 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.483637 |
|
||
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.280709 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.483637 |
|
||
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.280709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.115634
|
||
|
||
Printed all double excitations greater than 0.163183
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.9169 %
|
||
|
||
Double Excitation Contribution : 21.0831 %
|
||
|
||
||T1||/||T2|| : 1.9347
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | -0.605513 |
|
||
| 3 3 | 1 1 | 61 | | 0.605513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.229099 |
|
||
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.129789 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.229099 |
|
||
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.129789 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9338
|
||
|
||
Printed all single excitations greater than 0.177670
|
||
|
||
Printed all double excitations greater than 0.091833
|
||
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= 0.487903
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.389127 10.588680
|
||
2 0.427241 11.625815
|
||
3 0.487945 13.277671
|
||
|
||
Converged root to diff. -0.000043 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -123.897268673133226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5887 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1493 %
|
||
|
||
Double Excitation Contribution : 5.8507 %
|
||
|
||
||T1||/||T2|| : 4.0115
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.958889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.060446 |
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.130474 |
|
||
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.061417 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.059945 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.050051 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.059945 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.050051 |
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.055405 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.055405 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.194061
|
||
|
||
Printed all double excitations greater than 0.048377
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.4975 %
|
||
|
||
Double Excitation Contribution : 66.5025 %
|
||
|
||
||T1||/||T2|| : 0.7097
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 4 5 | 48 | | 0.195670 |
|
||
| 2 2 | 1 1 | 56 | | -0.373758 |
|
||
| 3 3 | 1 1 | 61 | | 0.373758 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.483347 |
|
||
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.280618 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.483347 |
|
||
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.280618 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.115754
|
||
|
||
Printed all double excitations greater than 0.163098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.8858 %
|
||
|
||
Double Excitation Contribution : 21.1142 %
|
||
|
||
||T1||/||T2|| : 1.9329
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | -0.605387 |
|
||
| 3 3 | 1 1 | 61 | | 0.605387 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.229456 |
|
||
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.130043 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.229457 |
|
||
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.130043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9339
|
||
|
||
Printed all single excitations greater than 0.177635
|
||
|
||
Printed all double excitations greater than 0.091900
|
||
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= 0.427241
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.389398 10.596063
|
||
2 0.427776 11.640381
|
||
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= 0.427776
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.389396 10.596011
|
||
2 0.427773 11.640290
|
||
|
||
Converged root to diff. 0.000003 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -123.957441312127955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5960 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1740 %
|
||
|
||
Double Excitation Contribution : 5.8260 %
|
||
|
||
||T1||/||T2|| : 4.0205
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.958995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.060351 |
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.130439 |
|
||
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.061427 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.059571 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.049825 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.059571 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.049825 |
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.055254 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.055254 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.194087
|
||
|
||
Printed all double excitations greater than 0.048274
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6403 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.8370 %
|
||
|
||
Double Excitation Contribution : 66.1630 %
|
||
|
||
||T1||/||T2|| : 0.7151
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 4 5 | 48 | | 0.195496 |
|
||
| 2 2 | 1 1 | 56 | | -0.375943 |
|
||
| 3 3 | 1 1 | 61 | | 0.375943 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.481961 |
|
||
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.280103 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.481961 |
|
||
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.280103 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.116339
|
||
|
||
Printed all double excitations greater than 0.162681
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.389396
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.389557 10.600397
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.389557
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.389557 10.600382
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -123.995657231491705
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6004 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1885 %
|
||
|
||
Double Excitation Contribution : 5.8115 %
|
||
|
||
||T1||/||T2|| : 4.0258
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.959058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.060304 |
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.130413 |
|
||
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.061445 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.059371 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.049705 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.059371 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.049705 |
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.055136 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.055136 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.194102
|
||
|
||
Printed all double excitations greater than 0.048214
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 7739
|
||
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= 0.458865
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3473907053 9.4529819517
|
||
2 0.4423091415 12.0358439890
|
||
3 0.4593871851 12.5005611947
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -124.037823409879351
|
||
@@ 1 2 -123.942904973634498
|
||
@@ 1 3 -123.925826930044465
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4530 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8669 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2071 % / 0.9260 %
|
||
|
||
||T1||/||T2|| : 9.3409
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.974492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.043471 |
|
||
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.031501 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.027188 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.023111 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.027188 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.023111 |
|
||
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.023566 |
|
||
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.023566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.198864
|
||
|
||
|
||
Printed all double excitations greater than 0.021290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0358 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6314 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1007 % / 1.2680 %
|
||
|
||
||T1||/||T2|| : 6.4201
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | 0.670279 |
|
||
| 3 3 | 1 1 | 61 | | 0.670279 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.032732 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.032732 |
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.065792 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9513
|
||
|
||
|
||
Printed all single excitations greater than 0.197617
|
||
|
||
|
||
Printed all double excitations greater than 0.030781
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4217 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5748 % / 2.0036 %
|
||
|
||
||T1||/||T2|| : 6.1469
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | -0.674380 |
|
||
| 3 3 | 1 1 | 61 | | 0.674380 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.077621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
|
||
Printed all single excitations greater than 0.197405
|
||
|
||
|
||
Printed all double excitations greater than 0.032114
|
||
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= 0.459387
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347389 9.452938
|
||
2 0.442311 12.035898
|
||
3 0.459389 12.500614
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -123.925825001150955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4529 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8669 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2071 % / 0.9260 %
|
||
|
||
||T1||/||T2|| : 9.3409
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.974493 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.043471 |
|
||
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.031501 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.027188 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.023111 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.027188 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.023111 |
|
||
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.023566 |
|
||
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.023566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.198864
|
||
|
||
|
||
Printed all double excitations greater than 0.021290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6314 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1007 % / 1.2680 %
|
||
|
||
||T1||/||T2|| : 6.4201
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | 0.670279 |
|
||
| 3 3 | 1 1 | 61 | | 0.670279 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.032732 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.032732 |
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.065792 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9513
|
||
|
||
|
||
Printed all single excitations greater than 0.197617
|
||
|
||
|
||
Printed all double excitations greater than 0.030781
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4217 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5748 % / 2.0036 %
|
||
|
||
||T1||/||T2|| : 6.1469
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | -0.674380 |
|
||
| 3 3 | 1 1 | 61 | | 0.674380 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.077621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
|
||
Printed all single excitations greater than 0.197405
|
||
|
||
|
||
Printed all double excitations greater than 0.032114
|
||
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= 0.442311
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347441 9.454364
|
||
2 0.442316 12.036030
|
||
|
||
Converged root to diff. -0.000005 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -123.942898134996184
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8669 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2071 % / 0.9260 %
|
||
|
||
||T1||/||T2|| : 9.3410
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.974490 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.043471 |
|
||
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.031501 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.027187 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.023110 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.027187 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.023110 |
|
||
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.023566 |
|
||
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.023566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.198864
|
||
|
||
|
||
Printed all double excitations greater than 0.021289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6361 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0975 % / 1.2664 %
|
||
|
||
||T1||/||T2|| : 6.4267
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | 0.670297 |
|
||
| 3 3 | 1 1 | 61 | | 0.670297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.032708 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.032708 |
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.065639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9513
|
||
|
||
|
||
Printed all single excitations greater than 0.197622
|
||
|
||
|
||
Printed all double excitations greater than 0.030750
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.347441
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347835 9.465063
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.347835
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347834 9.465033
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -124.037380527814491
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8766 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2046 % / 0.9188 %
|
||
|
||
||T1||/||T2|| : 9.3817
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.974501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.043434 |
|
||
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.031489 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.026936 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.022955 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.026936 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.022955 |
|
||
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.023407 |
|
||
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.023407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.198873
|
||
|
||
|
||
Printed all double excitations greater than 0.021198
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3268
|
||
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= 0.586195
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2492876227 6.7834612791
|
||
2 0.5211963468 14.1824740406
|
||
3 0.5775733341 15.7165699029
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.135926492470333
|
||
@@ 2 2 -123.864017768374040
|
||
@@ 2 3 -123.807640781064066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6411 %
|
||
|
||
Double Excitation Contribution : 5.3589 %
|
||
|
||
||T1||/||T2|| : 4.2024
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.952384 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.099574 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.055979 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.096271 |
|
||
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.063089 |
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.061018 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.049520 |
|
||
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063089 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.194567
|
||
|
||
Printed all double excitations greater than 0.046299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1825 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.8392 %
|
||
|
||
Double Excitation Contribution : 13.1608 %
|
||
|
||
||T1||/||T2|| : 2.5687
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 5 | 22 | | 0.901756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.296134 |
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.092960 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.079326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.186375
|
||
|
||
Printed all double excitations greater than 0.072556
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7166 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.5584 %
|
||
|
||
Double Excitation Contribution : 19.4416 %
|
||
|
||
||T1||/||T2|| : 2.0356
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.843368 |
|
||
| 2 1 | 2 4 | 17 | | -0.190858 |
|
||
| 2 1 | 2 5 | 22 | | 0.184878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.099770 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.091005 |
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.106188 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.243632 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.129773 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.138170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9522
|
||
|
||
Printed all single excitations greater than 0.179509
|
||
|
||
Printed all double excitations greater than 0.088185
|
||
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= 0.577573
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249311 6.784085
|
||
2 0.521215 14.182978
|
||
3 0.577628 15.718048
|
||
|
||
Converged root to diff. -0.000054 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -123.807586451613616
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7841 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6422 %
|
||
|
||
Double Excitation Contribution : 5.3578 %
|
||
|
||
||T1||/||T2|| : 4.2029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.952384 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.099571 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.055976 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.096276 |
|
||
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.063091 |
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.061019 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.049478 |
|
||
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.194568
|
||
|
||
Printed all double excitations greater than 0.046294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.8424 %
|
||
|
||
Double Excitation Contribution : 13.1576 %
|
||
|
||
||T1||/||T2|| : 2.5691
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 5 | 22 | | 0.901789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.296158 |
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.092978 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.079175 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.186379
|
||
|
||
Printed all double excitations greater than 0.072547
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.6141 %
|
||
|
||
Double Excitation Contribution : 19.3859 %
|
||
|
||
||T1||/||T2|| : 2.0392
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.843726 |
|
||
| 2 1 | 2 4 | 17 | | -0.190875 |
|
||
| 2 1 | 2 5 | 22 | | 0.184685 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.099684 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.090897 |
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.106130 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.243152 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.129403 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.137912 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9522
|
||
|
||
Printed all single excitations greater than 0.179571
|
||
|
||
Printed all double excitations greater than 0.088059
|
||
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= 0.521215
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249465 6.788281
|
||
2 0.521342 14.186435
|
||
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= 0.521342
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249464 6.788272
|
||
2 0.521342 14.186429
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -123.863872441969008
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6557 %
|
||
|
||
Double Excitation Contribution : 5.3443 %
|
||
|
||
||T1||/||T2|| : 4.2085
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.952414 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.099442 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.055908 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.096231 |
|
||
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.063081 |
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.061020 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.049211 |
|
||
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.194582
|
||
|
||
Printed all double excitations greater than 0.046235
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.9043 %
|
||
|
||
Double Excitation Contribution : 13.0957 %
|
||
|
||
||T1||/||T2|| : 2.5761
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 5 | 22 | | 0.902142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.295963 |
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.092767 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.077999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9572
|
||
|
||
Printed all single excitations greater than 0.186445
|
||
|
||
Printed all double excitations greater than 0.072376
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.249464
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.250110 6.805834
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.250110
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.250109 6.805800
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -124.135105546586473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8058 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7117 %
|
||
|
||
Double Excitation Contribution : 5.2883 %
|
||
|
||
||T1||/||T2|| : 4.2320
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.952538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.098790 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.055762 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.096063 |
|
||
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.063078 |
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.060981 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.048087 |
|
||
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063078 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.194640
|
||
|
||
Printed all double excitations greater than 0.045992
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6498
|
||
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= 0.559060
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1414588847 3.8492920617
|
||
2 0.5120789373 13.9343767090
|
||
3 0.5520182457 15.0211805756
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.243755230428562
|
||
@@ 2 2 -123.873135177823102
|
||
@@ 2 3 -123.833195869402346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8493 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4417 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0730 % / 0.4853 %
|
||
|
||
||T1||/||T2|| : 13.3458
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.957879 |
|
||
| 2 1 | 2 5 | 22 | | -0.271372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.022826 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.027655 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020476 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.017172 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.018330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
|
||
Printed all single excitations greater than 0.199441
|
||
|
||
|
||
Printed all double excitations greater than 0.014944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8931 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1314 % / 0.9755 %
|
||
|
||
||T1||/||T2|| : 9.4522
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.257754 |
|
||
| 2 1 | 2 5 | 22 | | 0.957470 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.038064 |
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.033947 |
|
||
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.026935 |
|
||
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.041974 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.023614 |
|
||
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.026812 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
|
||
Printed all single excitations greater than 0.198890
|
||
|
||
|
||
Printed all double excitations greater than 0.021042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0433 %
|
||
|
||
Double Excitation Contribution (+/-): 2.3464 % / 7.6103 %
|
||
|
||
||T1||/||T2|| : 3.0072
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.909406 |
|
||
| 2 1 | 2 4 | 17 | | -0.249944 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.120162 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.132065 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.177183 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.189782
|
||
|
||
|
||
Printed all double excitations greater than 0.063109
|
||
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= 0.552018
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141469 3.849579
|
||
2 0.512090 13.934675
|
||
3 0.552086 15.023036
|
||
|
||
Converged root to diff. -0.000068 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -123.833127678136492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8496 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4418 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0730 % / 0.4852 %
|
||
|
||
||T1||/||T2|| : 13.3474
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.957875 |
|
||
| 2 1 | 2 5 | 22 | | -0.271388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.022826 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.027656 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020476 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.017160 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.018318 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
|
||
Printed all single excitations greater than 0.199441
|
||
|
||
|
||
Printed all double excitations greater than 0.014942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8935 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1313 % / 0.9752 %
|
||
|
||
||T1||/||T2|| : 9.4540
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.257805 |
|
||
| 2 1 | 2 5 | 22 | | 0.957449 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.038068 |
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.033948 |
|
||
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.026935 |
|
||
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.041973 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.023553 |
|
||
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.026796 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
|
||
Printed all single excitations greater than 0.198890
|
||
|
||
|
||
Printed all double excitations greater than 0.021038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0230 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1673 %
|
||
|
||
Double Excitation Contribution (+/-): 2.3174 % / 7.5152 %
|
||
|
||
||T1||/||T2|| : 3.0282
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.910026 |
|
||
| 2 1 | 2 4 | 17 | | -0.250135 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.119109 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.131152 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.175628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.189913
|
||
|
||
|
||
Printed all double excitations greater than 0.062714
|
||
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= 0.512090
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141534 3.851337
|
||
2 0.512192 13.937460
|
||
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= 0.512192
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141534 3.851334
|
||
2 0.512192 13.937456
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -123.873022020774172
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4428 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0728 % / 0.4844 %
|
||
|
||
||T1||/||T2|| : 13.3598
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.957849 |
|
||
| 2 1 | 2 5 | 22 | | -0.271492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.022813 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.027645 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020469 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.017114 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.018281 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9968
|
||
|
||
|
||
Printed all single excitations greater than 0.199442
|
||
|
||
|
||
Printed all double excitations greater than 0.014929
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8994 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1301 % / 0.9705 %
|
||
|
||
||T1||/||T2|| : 9.4793
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.258069 |
|
||
| 2 1 | 2 5 | 22 | | 0.957400 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.038032 |
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.033943 |
|
||
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.026930 |
|
||
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.041797 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.023387 |
|
||
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.026661 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
|
||
Printed all single excitations greater than 0.198896
|
||
|
||
|
||
Printed all double excitations greater than 0.020982
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.141534
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142052 3.865436
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.142052
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142052 3.865423
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -124.243162413408797
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8654 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4534 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0712 % / 0.4754 %
|
||
|
||
||T1||/||T2|| : 13.4894
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.957657 |
|
||
| 2 1 | 2 5 | 22 | | -0.272297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.022617 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.027565 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020398 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.016566 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.017731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9968
|
||
|
||
|
||
Printed all single excitations greater than 0.199453
|
||
|
||
|
||
Printed all double excitations greater than 0.014786
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3268
|
||
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= 0.586195
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2492876227 6.7834612791
|
||
2 0.5211963468 14.1824740406
|
||
3 0.5775733341 15.7165699029
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.135926492470333
|
||
@@ 3 2 -123.864017768374040
|
||
@@ 3 3 -123.807640781064066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6411 %
|
||
|
||
Double Excitation Contribution : 5.3589 %
|
||
|
||
||T1||/||T2|| : 4.2024
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.952384 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.099574 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.055979 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.096271 |
|
||
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.063089 |
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.061018 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.049520 |
|
||
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063089 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.194567
|
||
|
||
Printed all double excitations greater than 0.046299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1825 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.8392 %
|
||
|
||
Double Excitation Contribution : 13.1608 %
|
||
|
||
||T1||/||T2|| : 2.5687
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 5 | 22 | | 0.901756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.296134 |
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.092960 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.079326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.186375
|
||
|
||
Printed all double excitations greater than 0.072556
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7166 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.5584 %
|
||
|
||
Double Excitation Contribution : 19.4416 %
|
||
|
||
||T1||/||T2|| : 2.0356
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.843368 |
|
||
| 3 1 | 2 4 | 17 | | -0.190858 |
|
||
| 3 1 | 2 5 | 22 | | 0.184878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.091005 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.099770 |
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.106188 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.129773 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.243632 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.138170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9522
|
||
|
||
Printed all single excitations greater than 0.179509
|
||
|
||
Printed all double excitations greater than 0.088185
|
||
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= 0.577573
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249311 6.784085
|
||
2 0.521215 14.182978
|
||
3 0.577628 15.718048
|
||
|
||
Converged root to diff. -0.000054 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -123.807586451613616
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7841 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6422 %
|
||
|
||
Double Excitation Contribution : 5.3578 %
|
||
|
||
||T1||/||T2|| : 4.2029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.952384 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.099571 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.055976 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.096276 |
|
||
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.063091 |
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.061019 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.049478 |
|
||
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.194568
|
||
|
||
Printed all double excitations greater than 0.046294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.8424 %
|
||
|
||
Double Excitation Contribution : 13.1576 %
|
||
|
||
||T1||/||T2|| : 2.5691
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 5 | 22 | | 0.901789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.296158 |
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.092978 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.079175 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.186379
|
||
|
||
Printed all double excitations greater than 0.072547
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.6141 %
|
||
|
||
Double Excitation Contribution : 19.3859 %
|
||
|
||
||T1||/||T2|| : 2.0392
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.843726 |
|
||
| 3 1 | 2 4 | 17 | | -0.190875 |
|
||
| 3 1 | 2 5 | 22 | | 0.184685 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.090897 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.099684 |
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.106130 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.129403 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.243152 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.137912 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9522
|
||
|
||
Printed all single excitations greater than 0.179571
|
||
|
||
Printed all double excitations greater than 0.088059
|
||
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= 0.521215
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249465 6.788281
|
||
2 0.521342 14.186435
|
||
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= 0.521342
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249464 6.788272
|
||
2 0.521342 14.186429
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -123.863872441969008
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6557 %
|
||
|
||
Double Excitation Contribution : 5.3443 %
|
||
|
||
||T1||/||T2|| : 4.2085
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.952414 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.099442 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.055908 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.096231 |
|
||
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.063081 |
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.061020 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.049211 |
|
||
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.194582
|
||
|
||
Printed all double excitations greater than 0.046235
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.9043 %
|
||
|
||
Double Excitation Contribution : 13.0957 %
|
||
|
||
||T1||/||T2|| : 2.5761
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 5 | 22 | | 0.902142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.295963 |
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.092767 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.077999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9572
|
||
|
||
Printed all single excitations greater than 0.186445
|
||
|
||
Printed all double excitations greater than 0.072376
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.249464
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.250110 6.805834
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.250110
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.250109 6.805800
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -124.135105546586473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8058 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7117 %
|
||
|
||
Double Excitation Contribution : 5.2883 %
|
||
|
||
||T1||/||T2|| : 4.2320
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.952538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.098790 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.055762 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.096063 |
|
||
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.063078 |
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.060981 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.048087 |
|
||
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063078 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.194640
|
||
|
||
Printed all double excitations greater than 0.045992
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6498
|
||
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= 0.559060
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1414588847 3.8492920617
|
||
2 0.5120789373 13.9343767090
|
||
3 0.5520182457 15.0211805756
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.243755230428548
|
||
@@ 3 2 -123.873135177823102
|
||
@@ 3 3 -123.833195869402346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8493 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4417 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0730 % / 0.4853 %
|
||
|
||
||T1||/||T2|| : 13.3458
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.957879 |
|
||
| 3 1 | 2 5 | 22 | | -0.271372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.022826 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.027655 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020476 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.017172 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.018330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
|
||
Printed all single excitations greater than 0.199441
|
||
|
||
|
||
Printed all double excitations greater than 0.014944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8931 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1314 % / 0.9755 %
|
||
|
||
||T1||/||T2|| : 9.4522
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.257754 |
|
||
| 3 1 | 2 5 | 22 | | 0.957470 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.038064 |
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.033947 |
|
||
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.026935 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.023614 |
|
||
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.026812 |
|
||
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.041974 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
|
||
Printed all single excitations greater than 0.198890
|
||
|
||
|
||
Printed all double excitations greater than 0.021042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0433 %
|
||
|
||
Double Excitation Contribution (+/-): 2.3464 % / 7.6103 %
|
||
|
||
||T1||/||T2|| : 3.0072
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.909406 |
|
||
| 3 1 | 2 4 | 17 | | -0.249944 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.132065 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.120162 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.177183 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.189782
|
||
|
||
|
||
Printed all double excitations greater than 0.063109
|
||
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= 0.552018
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141469 3.849579
|
||
2 0.512090 13.934675
|
||
3 0.552086 15.023036
|
||
|
||
Converged root to diff. -0.000068 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -123.833127678136492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8496 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4418 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0730 % / 0.4852 %
|
||
|
||
||T1||/||T2|| : 13.3474
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.957875 |
|
||
| 3 1 | 2 5 | 22 | | -0.271388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.022826 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.027656 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020476 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.017160 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.018318 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
|
||
Printed all single excitations greater than 0.199441
|
||
|
||
|
||
Printed all double excitations greater than 0.014942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8935 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1313 % / 0.9752 %
|
||
|
||
||T1||/||T2|| : 9.4540
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.257805 |
|
||
| 3 1 | 2 5 | 22 | | 0.957449 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.038068 |
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.033948 |
|
||
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.026935 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.023553 |
|
||
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.026796 |
|
||
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.041973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
|
||
Printed all single excitations greater than 0.198890
|
||
|
||
|
||
Printed all double excitations greater than 0.021038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0230 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1673 %
|
||
|
||
Double Excitation Contribution (+/-): 2.3174 % / 7.5152 %
|
||
|
||
||T1||/||T2|| : 3.0282
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.910026 |
|
||
| 3 1 | 2 4 | 17 | | -0.250135 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.131152 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.119109 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.175628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.189913
|
||
|
||
|
||
Printed all double excitations greater than 0.062714
|
||
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= 0.512090
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141534 3.851337
|
||
2 0.512192 13.937460
|
||
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= 0.512192
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141534 3.851334
|
||
2 0.512192 13.937456
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -123.873022020774158
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4428 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0728 % / 0.4844 %
|
||
|
||
||T1||/||T2|| : 13.3598
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.957849 |
|
||
| 3 1 | 2 5 | 22 | | -0.271492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.022813 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.027645 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020469 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.017114 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.018281 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9968
|
||
|
||
|
||
Printed all single excitations greater than 0.199442
|
||
|
||
|
||
Printed all double excitations greater than 0.014929
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8994 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1301 % / 0.9705 %
|
||
|
||
||T1||/||T2|| : 9.4793
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.258069 |
|
||
| 3 1 | 2 5 | 22 | | 0.957400 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.038032 |
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.033943 |
|
||
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.026930 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.023387 |
|
||
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.026661 |
|
||
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.041797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
|
||
Printed all single excitations greater than 0.198896
|
||
|
||
|
||
Printed all double excitations greater than 0.020982
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.141534
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142052 3.865436
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.142052
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142052 3.865423
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -124.243162413408797
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8654 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4534 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0712 % / 0.4754 %
|
||
|
||
||T1||/||T2|| : 13.4894
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.957657 |
|
||
| 3 1 | 2 5 | 22 | | -0.272297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.022617 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.027565 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020398 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.016566 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.017731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9968
|
||
|
||
|
||
Printed all single excitations greater than 0.199453
|
||
|
||
|
||
Printed all double excitations greater than 0.014786
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2764
|
||
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= 0.500030
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4271284532 11.6227564469
|
||
2 0.4730402020 12.8720786832
|
||
3 0.4879030993 13.2765186923
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -123.958085661942164
|
||
@@ 4 2 -123.912173913143505
|
||
@@ 4 3 -123.897311015834802
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.6707 %
|
||
|
||
Double Excitation Contribution : 77.3293 %
|
||
|
||
||T1||/||T2|| : 0.5415
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.307435 |
|
||
| 3 2 | 1 1 | 11 | | 0.307435 |
|
||
| 4 1 | 1 5 | 9 | | 0.161156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.796554 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.231163 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.231163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.095227
|
||
|
||
Printed all double excitations greater than 0.175874
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8721 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5925 %
|
||
|
||
Double Excitation Contribution : 8.4075 %
|
||
|
||
||T1||/||T2|| : 3.3006
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | -0.655953 |
|
||
| 3 2 | 1 1 | 11 | | 0.655953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.086356 |
|
||
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.060889 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.086356 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.086356 |
|
||
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.060889 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.086356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9475
|
||
|
||
Printed all single excitations greater than 0.191408
|
||
|
||
Printed all double excitations greater than 0.057991
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.4518 %
|
||
|
||
Double Excitation Contribution : 29.5482 %
|
||
|
||
||T1||/||T2|| : 1.5441
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.572116 |
|
||
| 3 2 | 1 1 | 11 | | 0.572116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.432939 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.122634 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.122634 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9339
|
||
|
||
Printed all single excitations greater than 0.167871
|
||
|
||
Printed all double excitations greater than 0.108717
|
||
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= 0.487903
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.427240 11.625783
|
||
2 0.473059 12.872578
|
||
3 0.487944 13.277623
|
||
|
||
Converged root to diff. -0.000041 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -123.897270451198182
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.7255 %
|
||
|
||
Double Excitation Contribution : 77.2745 %
|
||
|
||
||T1||/||T2|| : 0.5423
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.307852 |
|
||
| 3 2 | 1 1 | 11 | | 0.307852 |
|
||
| 4 1 | 1 5 | 9 | | 0.161163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.796231 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.231133 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.231133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.095342
|
||
|
||
Printed all double excitations greater than 0.175812
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8726 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6079 %
|
||
|
||
Double Excitation Contribution : 8.3921 %
|
||
|
||
||T1||/||T2|| : 3.3039
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | -0.656011 |
|
||
| 3 2 | 1 1 | 11 | | 0.656011 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.086218 |
|
||
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.060828 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.086218 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.086218 |
|
||
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.060828 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.086218 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9475
|
||
|
||
Printed all single excitations greater than 0.191424
|
||
|
||
Printed all double excitations greater than 0.057938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2776 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.4066 %
|
||
|
||
Double Excitation Contribution : 29.5934 %
|
||
|
||
||T1||/||T2|| : 1.5424
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.571924 |
|
||
| 3 2 | 1 1 | 11 | | 0.571924 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.433547 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.122855 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.122855 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9340
|
||
|
||
Printed all single excitations greater than 0.167817
|
||
|
||
Printed all double excitations greater than 0.108800
|
||
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= 0.473059
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.427374 11.629436
|
||
2 0.473083 12.873238
|
||
|
||
Converged root to diff. -0.000024 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -123.912131291515664
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6294 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.7913 %
|
||
|
||
Double Excitation Contribution : 77.2087 %
|
||
|
||
||T1||/||T2|| : 0.5433
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.308357 |
|
||
| 3 2 | 1 1 | 11 | | 0.308357 |
|
||
| 4 1 | 1 5 | 9 | | 0.161166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.795860 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.231083 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.231083 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.095480
|
||
|
||
Printed all double excitations greater than 0.175737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6272 %
|
||
|
||
Double Excitation Contribution : 8.3728 %
|
||
|
||
||T1||/||T2|| : 3.3081
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | -0.656085 |
|
||
| 3 2 | 1 1 | 11 | | 0.656085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.086054 |
|
||
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.060734 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.086054 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.086054 |
|
||
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.060734 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.086054 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9476
|
||
|
||
Printed all single excitations greater than 0.191444
|
||
|
||
Printed all double excitations greater than 0.057872
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.427374
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.427776 11.640375
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.427776
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.427773 11.640283
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -123.957441583159380
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6403 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.9982 %
|
||
|
||
Double Excitation Contribution : 77.0018 %
|
||
|
||
||T1||/||T2|| : 0.5465
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.309937 |
|
||
| 3 2 | 1 1 | 11 | | 0.309937 |
|
||
| 4 1 | 1 5 | 9 | | 0.161171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.794675 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.230922 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.230922 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.095913
|
||
|
||
Printed all double excitations greater than 0.175501
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5508
|
||
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= 0.489849
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4072809640 11.0826787924
|
||
2 0.4593590563 12.4997957715
|
||
3 0.4809670284 13.0877786027
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -123.977933151151888
|
||
@@ 4 2 -123.925855058828674
|
||
@@ 4 3 -123.904247086713752
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.5468 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3771 % / 65.0761 %
|
||
|
||
||T1||/||T2|| : 0.7105
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.397610 |
|
||
| 3 2 | 1 1 | 11 | | -0.397610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.728232 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.220449 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.220449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
|
||
Printed all single excitations greater than 0.115839
|
||
|
||
|
||
Printed all double excitations greater than 0.163038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4092 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5768 % / 2.0139 %
|
||
|
||
||T1||/||T2|| : 6.1318
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.674325 |
|
||
| 3 2 | 1 1 | 11 | | 0.674325 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.042306 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.035669 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.035669 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.042306 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
|
||
Printed all single excitations greater than 0.197392
|
||
|
||
|
||
Printed all double excitations greater than 0.032192
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5378 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6153 % / 5.8468 %
|
||
|
||
||T1||/||T2|| : 3.8046
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.662756 |
|
||
| 3 2 | 1 1 | 11 | | -0.662756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.166935 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
|
||
Printed all single excitations greater than 0.193430
|
||
|
||
|
||
Printed all double excitations greater than 0.050842
|
||
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= 0.480967
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.407378 11.085323
|
||
2 0.459368 12.500035
|
||
3 0.480992 13.088449
|
||
|
||
Converged root to diff. -0.000025 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -123.904222436164545
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0853 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.6067 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3754 % / 65.0179 %
|
||
|
||
||T1||/||T2|| : 0.7115
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.397964 |
|
||
| 3 2 | 1 1 | 11 | | -0.397964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.727894 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.220373 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.220373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
|
||
Printed all single excitations greater than 0.115943
|
||
|
||
|
||
Printed all double excitations greater than 0.162964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4122 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5763 % / 2.0115 %
|
||
|
||
||T1||/||T2|| : 6.1354
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.674337 |
|
||
| 3 2 | 1 1 | 11 | | 0.674337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.042259 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.035626 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.035626 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.042259 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
|
||
Printed all single excitations greater than 0.197395
|
||
|
||
|
||
Printed all double excitations greater than 0.032173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5327 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6148 % / 5.8525 %
|
||
|
||
||T1||/||T2|| : 3.8029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.662738 |
|
||
| 3 2 | 1 1 | 11 | | -0.662738 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.167142 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
|
||
Printed all single excitations greater than 0.193425
|
||
|
||
|
||
Printed all double excitations greater than 0.050862
|
||
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= 0.459368
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.407610 11.091642
|
||
2 0.459380 12.500377
|
||
|
||
Converged root to diff. -0.000013 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -123.925833683122917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0916 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.7517 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3679 % / 64.8804 %
|
||
|
||
||T1||/||T2|| : 0.7138
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.398821 |
|
||
| 3 2 | 1 1 | 11 | | -0.398821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.727124 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.220212 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.220212 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
|
||
Printed all single excitations greater than 0.116192
|
||
|
||
|
||
Printed all double excitations greater than 0.162786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5004 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4209 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5749 % / 2.0042 %
|
||
|
||
||T1||/||T2|| : 6.1460
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.674373 |
|
||
| 3 2 | 1 1 | 11 | | 0.674373 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.042124 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.035493 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.035493 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.042124 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
|
||
Printed all single excitations greater than 0.197404
|
||
|
||
|
||
Printed all double excitations greater than 0.032119
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.407610
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.408153 11.106411
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.408153
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.408150 11.106319
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -123.977064392822086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.0961 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3533 % / 64.5506 %
|
||
|
||
||T1||/||T2|| : 0.7193
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.400847 |
|
||
| 3 2 | 1 1 | 11 | | -0.400847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.725250 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.219806 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.219806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
|
||
Printed all single excitations greater than 0.116784
|
||
|
||
|
||
Printed all double excitations greater than 0.162362
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -124.1055208980
|
||
Total MP2 energy: -124.3635023526
|
||
Total CC2 energy: -124.3680582890
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3934175 | 10.70544 | 86345.169 | 97.52 |
|
||
| ^1A1 | 2 | 0.4698357 | 12.78488 | 103117.005 | 95.44 |
|
||
| ^1A1 | 3 | 0.5261148 | 14.31631 | 115468.856 | 93.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.3478223 | 9.46473 | 76338.161 | 99.50 |
|
||
| ^3A1 | 2 | 0.4387601 | 11.93927 | 96296.708 | 98.50 |
|
||
| ^3A1 | 3 | 0.4552574 | 12.38819 | 99917.459 | 98.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2521363 | 6.86098 | 55337.527 | 97.58 |
|
||
| ^1B1 | 2 | 0.5351982 | 14.56348 | 117462.419 | 97.11 |
|
||
| ^1B1 | 3 | 0.5783676 | 15.73818 | 126937.015 | 94.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1347057 | 3.66553 | 29564.485 | 99.73 |
|
||
| ^3B1 | 2 | 0.5099202 | 13.87563 | 111914.545 | 99.67 |
|
||
| ^3B1 | 3 | 0.5514349 | 15.00531 | 121025.981 | 98.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2521363 | 6.86098 | 55337.527 | 97.58 |
|
||
| ^1B2 | 2 | 0.5351982 | 14.56348 | 117462.419 | 97.11 |
|
||
| ^1B2 | 3 | 0.5783676 | 15.73818 | 126937.015 | 94.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1347057 | 3.66553 | 29564.485 | 99.73 |
|
||
| ^3B2 | 2 | 0.5099202 | 13.87563 | 111914.545 | 99.67 |
|
||
| ^3B2 | 3 | 0.5514349 | 15.00531 | 121025.981 | 98.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4692339 | 12.76850 | 102984.944 | 94.71 |
|
||
| ^1A2 | 2 | 0.4698370 | 12.78491 | 103117.294 | 94.07 |
|
||
| ^1A2 | 3 | 0.8201267 | 22.31678 | 179997.014 | 93.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4552572 | 12.38818 | 99917.405 | 98.35 |
|
||
| ^3A2 | 2 | 0.4676404 | 12.72514 | 102635.196 | 98.12 |
|
||
| ^3A2 | 3 | 0.8199124 | 22.31095 | 179949.966 | 97.72 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -123.9746407462
|
||
2 ^1A1 -123.8982226378
|
||
3 ^1A1 -123.8419434631
|
||
1 ^3A1 -124.0202360331
|
||
2 ^3A1 -123.9292982002
|
||
3 ^3A1 -123.9128008429
|
||
1 ^1B1 -124.1159219614
|
||
2 ^1B1 -123.8328601242
|
||
3 ^1B1 -123.7896906858
|
||
1 ^3B1 -124.2333525815
|
||
2 ^3B1 -123.8581380997
|
||
3 ^3B1 -123.8166233400
|
||
1 ^1B2 -124.1159219614
|
||
2 ^1B2 -123.8328601242
|
||
3 ^1B2 -123.7896906858
|
||
1 ^3B2 -124.2333525815
|
||
2 ^3B2 -123.8581380997
|
||
3 ^3B2 -123.8166233400
|
||
1 ^1A2 -123.8988243519
|
||
2 ^1A2 -123.8982213237
|
||
3 ^1A2 -123.5479315395
|
||
1 ^3A2 -123.9128010896
|
||
2 ^3A2 -123.9004179221
|
||
3 ^3A2 -123.5481459067
|
||
|
||
|
||
Total SCF energy: -124.1055208980
|
||
Total RSTAR energy: -124.3680582890
|
||
Total CCSD energy: -124.3783985294
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3962365 | 10.78214 | 86963.851 | 95.17 |
|
||
| ^1A1 | 2 | 0.4464148 | 12.14756 | 97976.720 | 56.38 |
|
||
| ^1A1 | 3 | 0.5000298 | 13.60650 | 109743.856 | 63.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.3540751 | 9.63487 | 77710.507 | 99.08 |
|
||
| ^3A1 | 2 | 0.4405065 | 11.98679 | 96680.000 | 98.33 |
|
||
| ^3A1 | 3 | 0.4588646 | 12.48634 | 100709.141 | 98.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2523619 | 6.86712 | 55387.043 | 95.21 |
|
||
| ^1B1 | 2 | 0.5245808 | 14.27457 | 115132.180 | 88.86 |
|
||
| ^1B1 | 3 | 0.5861953 | 15.95118 | 128654.986 | 91.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1423308 | 3.87302 | 31238.009 | 99.53 |
|
||
| ^3B1 | 2 | 0.5152404 | 14.02040 | 113082.191 | 99.16 |
|
||
| ^3B1 | 3 | 0.5590602 | 15.21280 | 122699.539 | 97.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2523619 | 6.86712 | 55387.043 | 95.21 |
|
||
| ^1B2 | 2 | 0.5245808 | 14.27457 | 115132.180 | 88.86 |
|
||
| ^1B2 | 3 | 0.5861953 | 15.95118 | 128654.986 | 91.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1423308 | 3.87302 | 31238.009 | 99.53 |
|
||
| ^3B2 | 2 | 0.5152404 | 14.02040 | 113082.191 | 99.16 |
|
||
| ^3B2 | 3 | 0.5590602 | 15.21280 | 122699.539 | 97.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4464148 | 12.14756 | 97976.723 | 43.45 |
|
||
| ^1A2 | 2 | 0.4741720 | 12.90288 | 104068.722 | 94.22 |
|
||
| ^1A2 | 3 | 0.5000299 | 13.60651 | 109743.883 | 50.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4329837 | 11.78209 | 95028.933 | 60.60 |
|
||
| ^3A2 | 2 | 0.4588632 | 12.48630 | 100708.823 | 98.21 |
|
||
| ^3A2 | 3 | 0.4898491 | 13.32947 | 107509.457 | 87.70 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -123.9821620658
|
||
2 ^1A1 -123.9319837429
|
||
3 ^1A1 -123.8783687253
|
||
1 ^3A1 -124.0243234026
|
||
2 ^3A1 -123.9378920335
|
||
3 ^3A1 -123.9195339152
|
||
1 ^1B1 -124.1260365883
|
||
2 ^1B1 -123.8538177127
|
||
3 ^1B1 -123.7922032743
|
||
1 ^3B1 -124.2360676883
|
||
2 ^3B1 -123.8631581508
|
||
3 ^3B1 -123.8193382876
|
||
1 ^1B2 -124.1260365883
|
||
2 ^1B2 -123.8538177127
|
||
3 ^1B2 -123.7922032743
|
||
1 ^3B2 -124.2360676883
|
||
2 ^3B2 -123.8631581508
|
||
3 ^3B2 -123.8193382876
|
||
1 ^1A2 -123.9319837283
|
||
2 ^1A2 -123.9042265405
|
||
3 ^1A2 -123.8783686024
|
||
1 ^3A2 -123.9454148483
|
||
2 ^3A2 -123.9195353628
|
||
3 ^3A2 -123.8885493957
|
||
|
||
|
||
Total SCF energy: -124.1055208980
|
||
Total RSTAR energy: -124.3783985294
|
||
Total CC3 energy: -124.3852141151
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3895569 | 10.60038 | 85497.853 | 94.19 |
|
||
| ^1A1 | 2 | 0.4277728 | 11.64029 | 93885.277 | 33.84 |
|
||
| ^1A1 | 3 | 0.4879454 | 13.27767 | 107091.645 | 78.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.3478336 | 9.46503 | 76340.648 | 98.88 |
|
||
| ^3A1 | 2 | 0.4423160 | 12.03603 | 97077.136 | 97.64 |
|
||
| ^3A1 | 3 | 0.4593891 | 12.50061 | 100824.256 | 97.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2501086 | 6.80580 | 54892.485 | 94.71 |
|
||
| ^1B1 | 2 | 0.5213417 | 14.18643 | 114421.270 | 86.90 |
|
||
| ^1B1 | 3 | 0.5776277 | 15.71805 | 126774.617 | 80.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1420517 | 3.86542 | 31176.745 | 99.45 |
|
||
| ^3B1 | 2 | 0.5121921 | 13.93746 | 112413.170 | 98.90 |
|
||
| ^3B1 | 3 | 0.5520864 | 15.02304 | 121168.966 | 90.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2501086 | 6.80580 | 54892.485 | 94.71 |
|
||
| ^1B2 | 2 | 0.5213417 | 14.18643 | 114421.270 | 86.90 |
|
||
| ^1B2 | 3 | 0.5776277 | 15.71805 | 126774.617 | 80.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1420517 | 3.86542 | 31176.745 | 99.45 |
|
||
| ^3B2 | 2 | 0.5121921 | 13.93746 | 112413.170 | 98.90 |
|
||
| ^3B2 | 3 | 0.5520864 | 15.02304 | 121168.966 | 90.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4277725 | 11.64028 | 93885.218 | 23.00 |
|
||
| ^1A2 | 2 | 0.4730828 | 12.87324 | 103829.677 | 91.63 |
|
||
| ^1A2 | 3 | 0.4879437 | 13.27762 | 107091.255 | 70.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4081497 | 11.10632 | 89578.509 | 34.10 |
|
||
| ^3A2 | 2 | 0.4593804 | 12.50038 | 100822.350 | 97.42 |
|
||
| ^3A2 | 3 | 0.4809917 | 13.08845 | 105565.470 | 93.53 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -123.9956572315
|
||
2 ^1A1 -123.9574413121
|
||
3 ^1A1 -123.8972686731
|
||
1 ^3A1 -124.0373805278
|
||
2 ^3A1 -123.9428981350
|
||
3 ^3A1 -123.9258250012
|
||
1 ^1B1 -124.1351055466
|
||
2 ^1B1 -123.8638724420
|
||
3 ^1B1 -123.8075864516
|
||
1 ^3B1 -124.2431624134
|
||
2 ^3B1 -123.8730220208
|
||
3 ^3B1 -123.8331276781
|
||
1 ^1B2 -124.1351055466
|
||
2 ^1B2 -123.8638724420
|
||
3 ^1B2 -123.8075864516
|
||
1 ^3B2 -124.2431624134
|
||
2 ^3B2 -123.8730220208
|
||
3 ^3B2 -123.8331276781
|
||
1 ^1A2 -123.9574415832
|
||
2 ^1A2 -123.9121312915
|
||
3 ^1A2 -123.8972704512
|
||
1 ^3A2 -123.9770643928
|
||
2 ^3A2 -123.9258336831
|
||
3 ^3A2 -123.9042224362
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1392.552 184.003
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 15:35:30 2019
|
||
Host name : nazare063.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 23 minutes 13 seconds
|
||
Total wall time used in DALTON: 3 minutes 4 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 15:35:30 2019
|
||
Host name : nazare063.cluster
|