10401 lines
396 KiB
Plaintext
10401 lines
396 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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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,
|
||
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 11:10:26 2019
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Host name : nazare070.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/F2/TZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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||
.CC
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*CC INP
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.CC2
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||
.CCSD
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||
.CC3
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
|
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVTZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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||
Charge=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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F 0.00000000 0.0000000000 3.500
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||
|
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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: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 9.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 9 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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|
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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|
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Symmetry Independent Centres
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----------------------------
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9 : 0.00000000 0.00000000 1.75000000 Isotope 1
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|
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The following elements were found: X Y Z
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|
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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||
|
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* Group multiplication table
|
||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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||
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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|
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* Character table
|
||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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||
B3u | 1 -1 -1 1 -1 1 1 -1
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||
B2u | 1 -1 1 -1 -1 1 -1 1
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||
B1g | 1 1 -1 -1 1 1 -1 -1
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||
B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
|
||
B3g | 1 -1 -1 1 1 -1 -1 1
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||
Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
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* Direct product table
|
||
|
||
| Ag B3u B2u B1g B1u B2g B3g Au
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||
-----+----------------------------------------
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||
Ag | Ag B3u B2u B1g B1u B2g B3g Au
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||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
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||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
F _1 18.998403
|
||
F _2 18.998403
|
||
|
||
Total mass: 37.996806 amu
|
||
Natural abundance: 100.000 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 94 70
|
||
----------------------------------------------------------------------
|
||
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
|
||
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.7500000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.7500000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 F x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 F y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 F z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 F x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 F y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
F _1 F _2
|
||
------ ------
|
||
F _1: 0.000000
|
||
F _2: 1.852120 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 32.585580 0.000000 1.000000 0.000000
|
||
IC 32.585580 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 15509.28 MHz ( 0.517334 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 23.142857142857 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F s 1 + 2
|
||
2 F s 3 + 4
|
||
3 F s 5 + 6
|
||
4 F s 7 + 8
|
||
5 F pz 13 - 14
|
||
6 F pz 19 - 20
|
||
7 F pz 25 - 26
|
||
8 F dxx 27 + 28
|
||
9 F dyy 33 + 34
|
||
10 F dzz 37 + 38
|
||
11 F dxx 39 + 40
|
||
12 F dyy 45 + 46
|
||
13 F dzz 49 + 50
|
||
14 F fxxz 55 - 56
|
||
15 F fyyz 65 - 66
|
||
16 F fzzz 69 - 70
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
17 F px 9 + 10
|
||
18 F px 15 + 16
|
||
19 F px 21 + 22
|
||
20 F dxz 31 - 32
|
||
21 F dxz 43 - 44
|
||
22 F fxxx 51 + 52
|
||
23 F fxyy 57 + 58
|
||
24 F fxzz 61 + 62
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
25 F py 11 + 12
|
||
26 F py 17 + 18
|
||
27 F py 23 + 24
|
||
28 F dyz 35 - 36
|
||
29 F dyz 47 - 48
|
||
30 F fxxy 53 + 54
|
||
31 F fyyy 63 + 64
|
||
32 F fyzz 67 + 68
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
33 F dxy 29 + 30
|
||
34 F dxy 41 + 42
|
||
35 F fxyz 59 - 60
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
36 F s 1 - 2
|
||
37 F s 3 - 4
|
||
38 F s 5 - 6
|
||
39 F s 7 - 8
|
||
40 F pz 13 + 14
|
||
41 F pz 19 + 20
|
||
42 F pz 25 + 26
|
||
43 F dxx 27 - 28
|
||
44 F dyy 33 - 34
|
||
45 F dzz 37 - 38
|
||
46 F dxx 39 - 40
|
||
47 F dyy 45 - 46
|
||
48 F dzz 49 - 50
|
||
49 F fxxz 55 + 56
|
||
50 F fyyz 65 + 66
|
||
51 F fzzz 69 + 70
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
52 F px 9 - 10
|
||
53 F px 15 - 16
|
||
54 F px 21 - 22
|
||
55 F dxz 31 + 32
|
||
56 F dxz 43 + 44
|
||
57 F fxxx 51 - 52
|
||
58 F fxyy 57 - 58
|
||
59 F fxzz 61 - 62
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
60 F py 11 - 12
|
||
61 F py 17 - 18
|
||
62 F py 23 - 24
|
||
63 F dyz 35 + 36
|
||
64 F dyz 47 + 48
|
||
65 F fxxy 53 - 54
|
||
66 F fyyy 63 - 64
|
||
67 F fyzz 67 - 68
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
68 F dxy 29 - 30
|
||
69 F dxy 41 - 42
|
||
70 F fxyz 59 + 60
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
|
||
HERMIT - Megabytes written: 4.644
|
||
|
||
Time used in TWOINT is 0.32 seconds
|
||
Total CPU time used in HERMIT: 0.34 seconds
|
||
Total wall time used in HERMIT: 0.08 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-26.383723 -1.642927 -0.793667
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.761246
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.761246
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.382471 -1.526705 -0.640908
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.698754
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.698754
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:10:26 2019
|
||
Host name : nazare070.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 18
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
|
||
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 3 1 1 0 2 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 18 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -198.596453815 1.19D+00 -1.99D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002179
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -198.643712377 2.24D-01 -4.73D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002810
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -198.645989832 4.44D-02 -2.28D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002706
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -198.646165520 1.12D-02 -1.76D-04 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002629
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -198.646174198 1.16D-03 -8.68D-06 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002626
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -198.646174282 2.51D-04 -8.33D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002620
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -198.646174284 6.85D-05 -2.42D-09 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002623
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -198.646174284 6.74D-06 -2.57D-10 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002622
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -198.646174284 5.96D-07 -3.92D-12 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -198.646174284226 5.96D-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 : 18
|
||
Orbital occupations : 3 1 1 0 2 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -26.45198509 -1.64839224 -0.61898981 0.66859388 0.99886964
|
||
1.89195526 2.18676502 3.20217993 3.82874894 7.19387992
|
||
7.28915561 8.47050765 8.74185236 8.94890675 12.96615527
|
||
22.08097751
|
||
|
||
2 B3u -0.76179188 0.78202639 2.04791116 3.82845899 7.24548931
|
||
7.33053331 8.62641131 8.83327988
|
||
|
||
3 B2u -0.76179188 0.78202639 2.04791116 3.82845899 7.24548931
|
||
7.33053331 8.62641131 8.83327988
|
||
|
||
4 B1g 2.18676502 7.28915561 8.74185236
|
||
|
||
5 B1u -26.45187809 -1.57056080 -0.12034455 0.75635452 1.16940610
|
||
2.23135748 2.95040801 3.36104545 4.16703885 7.29660353
|
||
7.31021362 8.77305697 9.04583346 9.63083345 13.79955871
|
||
22.14561800
|
||
|
||
6 B2g -0.71778858 0.92967784 2.40355518 3.92294272 7.29844723
|
||
7.33090790 8.87624273 8.97436172
|
||
|
||
7 B3g -0.71778858 0.92967784 2.40355518 3.92294272 7.29844723
|
||
7.33090790 8.87624273 8.97436172
|
||
|
||
8 Au 2.23135748 7.29660353 8.77305697
|
||
|
||
E(LUMO) : -0.12034455 au (symmetry 5)
|
||
- E(HOMO) : -0.61898981 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.49864525 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.142 0.028
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -198.646174284226
|
||
@ Nuclear repulsion: 23.142857142857
|
||
@ Electronic energy: -221.789031427083
|
||
|
||
@ Final gradient norm: 0.000000595590
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:10:26 2019
|
||
Host name : nazare070.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 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7038 -0.0036 0.0072 0.0432 -0.0200 0.1319 -0.0000
|
||
2 F :s -0.0119 0.6833 0.1080 -0.2034 0.0089 0.5912 -0.0000
|
||
3 F :s 0.0038 0.0046 0.0006 -0.5090 0.0694 -0.1923 -0.0000
|
||
4 F :s 0.0013 -0.0072 -0.0092 2.0804 -0.0877 0.1151 0.0000
|
||
5 F :pz -0.0010 -0.0190 0.6094 0.0058 -0.2489 -0.4458 0.0000
|
||
6 F :pz 0.0004 -0.0107 0.0205 -0.0971 -1.0292 0.6078 -0.0000
|
||
7 F :pz 0.0003 -0.0008 0.0445 0.1847 0.9402 0.0688 -0.0000
|
||
8 F :dxx 0.0009 0.0009 -0.0002 -0.0526 0.0109 -0.0328 0.0036
|
||
9 F :dyy 0.0009 0.0009 -0.0002 -0.0526 0.0109 -0.0328 -0.0036
|
||
10 F :dzz 0.0008 0.0006 -0.0013 -0.0497 0.0023 -0.0196 -0.0000
|
||
11 F :dxx 0.0016 0.0007 0.0049 -0.3556 0.0198 0.0480 -0.3544
|
||
12 F :dyy 0.0016 0.0007 0.0049 -0.3556 0.0198 0.0480 0.3544
|
||
13 F :dzz 0.0015 0.0039 -0.0113 -0.3757 0.1005 -0.5099 -0.0000
|
||
14 F :fxxz 0.0000 0.0011 -0.0028 0.0049 0.0768 -0.0552 0.0012
|
||
15 F :fyyz 0.0000 0.0011 -0.0028 0.0049 0.0768 -0.0552 -0.0012
|
||
16 F :fzzz 0.0000 0.0005 0.0003 0.0076 0.0699 -0.0443 0.0000
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 F :s 0.6780 -0.0158 -0.1163 -0.0000 0.0834 -0.0000
|
||
2 F :s 3.0552 -0.1160 -0.3356 -0.0000 0.2200 -0.0000
|
||
3 F :s -0.9900 0.0136 0.1181 0.0000 -0.0968 0.0000
|
||
4 F :s 0.6959 -0.0779 0.1679 -0.0000 -0.1206 -0.0000
|
||
5 F :pz -0.1035 -2.4882 -0.2339 0.0000 0.1842 0.0000
|
||
6 F :pz 0.2900 4.2809 -0.0672 -0.0000 1.5617 0.0000
|
||
7 F :pz -0.0293 0.1120 0.0711 0.0000 -0.2791 -0.0000
|
||
8 F :dxx -0.1470 -0.0060 0.0419 -0.0008 -0.1996 -0.4093
|
||
9 F :dyy -0.1470 -0.0060 0.0419 0.0008 -0.1996 0.4093
|
||
10 F :dzz -0.1319 0.0197 -0.0038 -0.0000 0.3504 0.0000
|
||
11 F :dxx -0.8259 -0.0132 0.0056 -0.0014 0.0738 0.2026
|
||
12 F :dyy -0.8259 -0.0132 0.0056 0.0014 0.0738 -0.2026
|
||
13 F :dzz -0.7129 0.0925 -0.0019 0.0000 -0.1542 -0.0000
|
||
14 F :fxxz -0.0294 -0.3253 0.3180 -0.3535 -0.2368 0.0010
|
||
15 F :fyyz -0.0294 -0.3253 0.3180 0.3535 -0.2368 -0.0010
|
||
16 F :fzzz -0.0167 -0.3008 -0.1268 0.0000 -0.3191 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.7043 -0.2567 0.0060 -2.4581 -0.0017 0.0000 -0.0082
|
||
2 F :px -0.0098 -0.8229 -0.1061 4.0756 -0.0305 0.0000 0.1864
|
||
3 F :px -0.0076 0.9247 0.1028 0.2155 0.0175 0.0000 -0.0468
|
||
4 F :dxz -0.0009 -0.0005 -0.0146 0.0036 -0.0305 -0.0000 0.8128
|
||
5 F :dxz -0.0036 -0.0189 0.6993 -0.0199 -0.0024 0.0000 -0.3835
|
||
6 F :fxxx 0.0002 0.0588 0.0094 -0.2952 0.1163 -0.1443 -0.0225
|
||
7 F :fxyy 0.0002 0.0588 0.0094 -0.2952 0.1163 0.4330 -0.0225
|
||
8 F :fxzz 0.0024 0.0580 0.0020 -0.2913 -0.4418 0.0000 -0.0473
|
||
|
||
Orbital 8
|
||
1 F :px 0.0298
|
||
2 F :px 3.2699
|
||
3 F :px -0.4285
|
||
4 F :dxz -0.0366
|
||
5 F :dxz 0.0107
|
||
6 F :fxxx -0.5453
|
||
7 F :fxyy -0.5453
|
||
8 F :fxzz -0.5487
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.7043 -0.2567 0.0060 -2.4581 -0.0017 0.0000 -0.0082
|
||
2 F :py -0.0098 -0.8229 -0.1061 4.0756 -0.0305 -0.0000 0.1864
|
||
3 F :py -0.0076 0.9247 0.1028 0.2155 0.0175 0.0000 -0.0468
|
||
4 F :dyz -0.0009 -0.0005 -0.0146 0.0036 -0.0305 0.0000 0.8128
|
||
5 F :dyz -0.0036 -0.0189 0.6993 -0.0199 -0.0024 -0.0000 -0.3835
|
||
6 F :fxxy 0.0002 0.0588 0.0094 -0.2952 0.1163 0.4330 -0.0225
|
||
7 F :fyyy 0.0002 0.0588 0.0094 -0.2952 0.1163 -0.1443 -0.0225
|
||
8 F :fyzz 0.0024 0.0580 0.0020 -0.2913 -0.4418 0.0000 -0.0473
|
||
|
||
Orbital 8
|
||
1 F :py 0.0298
|
||
2 F :py 3.2699
|
||
3 F :py -0.4285
|
||
4 F :dyz -0.0366
|
||
5 F :dyz 0.0107
|
||
6 F :fxxy -0.5453
|
||
7 F :fyyy -0.5453
|
||
8 F :fyzz -0.5487
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :dxy -0.0072 0.0016 0.8186
|
||
2 F :dxy 0.7088 0.0028 -0.4053
|
||
3 F :fxyz -0.0025 0.7070 -0.0021
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7036 -0.0011 0.0006 0.0264 -0.0490 0.0000 -0.1052
|
||
2 F :s -0.0125 0.7159 -0.1024 -0.1612 -0.3528 0.0000 -0.4931
|
||
3 F :s 0.0041 0.0041 -0.0081 -0.3719 -0.4989 -0.0000 -0.1533
|
||
4 F :s 0.0008 -0.0042 -0.0177 1.5194 2.8754 -0.0000 1.4660
|
||
5 F :pz -0.0008 0.0395 0.7108 -0.1754 0.0623 -0.0000 -0.3072
|
||
6 F :pz 0.0000 0.0007 -0.0397 -0.6178 0.7935 0.0000 0.8398
|
||
7 F :pz 0.0005 -0.0051 0.1379 0.7284 -1.4908 0.0000 -0.8136
|
||
8 F :dxx 0.0010 0.0009 -0.0013 -0.0381 -0.0367 -0.0023 -0.0099
|
||
9 F :dyy 0.0010 0.0009 -0.0013 -0.0381 -0.0367 0.0023 -0.0099
|
||
10 F :dzz 0.0008 0.0000 -0.0006 -0.0360 -0.0494 -0.0000 0.0081
|
||
11 F :dxx 0.0018 0.0017 -0.0063 -0.2598 -0.3696 0.3556 -0.3480
|
||
12 F :dyy 0.0018 0.0017 -0.0063 -0.2598 -0.3696 -0.3556 -0.3480
|
||
13 F :dzz 0.0016 -0.0006 -0.0008 -0.2738 -0.4013 0.0000 0.3627
|
||
14 F :fxxz 0.0001 -0.0002 0.0032 0.0431 -0.0469 0.0002 -0.0685
|
||
15 F :fyyz 0.0001 -0.0002 0.0032 0.0431 -0.0469 -0.0002 -0.0685
|
||
16 F :fzzz 0.0001 -0.0000 0.0044 0.0429 -0.0521 -0.0000 -0.0536
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 F :s 0.6057 0.0690 -0.0000 0.1069 -0.0000
|
||
2 F :s 2.8016 0.4560 -0.0000 0.3302 -0.0000
|
||
3 F :s -1.0357 -0.2496 0.0000 -0.1493 0.0000
|
||
4 F :s 1.4875 0.9604 0.0000 0.0681 0.0000
|
||
5 F :pz 0.5470 -2.4512 -0.0000 0.0878 0.0000
|
||
6 F :pz -0.8273 3.9251 0.0000 0.3910 -0.0000
|
||
7 F :pz -0.3976 -0.1113 -0.0000 -0.1703 0.0000
|
||
8 F :dxx -0.1394 -0.0175 0.0049 -0.0597 0.4100
|
||
9 F :dyy -0.1394 -0.0175 -0.0049 -0.0597 -0.4100
|
||
10 F :dzz -0.1345 -0.0324 0.0000 0.0364 0.0000
|
||
11 F :dxx -0.8952 -0.2609 -0.0017 -0.0470 -0.2062
|
||
12 F :dyy -0.8952 -0.2609 0.0017 -0.0470 0.2062
|
||
13 F :dzz -0.7578 -0.2540 -0.0000 -0.0482 -0.0000
|
||
14 F :fxxz 0.0674 -0.2516 -0.3536 0.1926 0.0046
|
||
15 F :fyyz 0.0674 -0.2516 0.3536 0.1926 -0.0046
|
||
16 F :fzzz 0.0638 -0.2764 -0.0000 -0.2528 0.0000
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.7314 -0.1966 0.0860 -2.4921 0.0251 -0.0000 -0.0450
|
||
2 F :px -0.0081 -0.9205 0.0037 4.1450 -0.1296 0.0000 -0.8480
|
||
3 F :px -0.0062 1.1339 -0.1841 0.0749 0.0374 -0.0000 0.0899
|
||
4 F :dxz -0.0004 0.0015 0.0035 0.0047 -0.0500 0.0000 -0.7895
|
||
5 F :dxz 0.0009 0.0326 0.7265 0.0557 0.0054 -0.0000 0.4231
|
||
6 F :fxxx 0.0002 0.0643 -0.0008 -0.2943 -0.0968 -0.1443 0.1585
|
||
7 F :fxyy 0.0002 0.0643 -0.0008 -0.2943 -0.0968 0.4330 0.1585
|
||
8 F :fxzz 0.0018 0.0634 0.0063 -0.2926 0.4615 -0.0000 0.1185
|
||
|
||
Orbital 8
|
||
1 F :px -0.0687
|
||
2 F :px 3.3653
|
||
3 F :px -0.5063
|
||
4 F :dxz -0.2410
|
||
5 F :dxz 0.1473
|
||
6 F :fxxx -0.5415
|
||
7 F :fxyy -0.5415
|
||
8 F :fxzz -0.5444
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.7314 -0.1966 0.0860 -2.4921 0.0251 0.0000 -0.0450
|
||
2 F :py -0.0081 -0.9205 0.0037 4.1450 -0.1296 -0.0000 -0.8480
|
||
3 F :py -0.0062 1.1339 -0.1841 0.0749 0.0374 0.0000 0.0899
|
||
4 F :dyz -0.0004 0.0015 0.0035 0.0047 -0.0500 0.0000 -0.7895
|
||
5 F :dyz 0.0009 0.0326 0.7265 0.0557 0.0054 -0.0000 0.4231
|
||
6 F :fxxy 0.0002 0.0643 -0.0008 -0.2943 -0.0968 0.4330 0.1585
|
||
7 F :fyyy 0.0002 0.0643 -0.0008 -0.2943 -0.0968 -0.1443 0.1585
|
||
8 F :fyzz 0.0018 0.0634 0.0063 -0.2926 0.4615 0.0000 0.1185
|
||
|
||
Orbital 8
|
||
1 F :py -0.0687
|
||
2 F :py 3.3653
|
||
3 F :py -0.5063
|
||
4 F :dyz -0.2410
|
||
5 F :dyz 0.1473
|
||
6 F :fxxy -0.5415
|
||
7 F :fyyy -0.5415
|
||
8 F :fyzz -0.5444
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :dxy -0.0046 -0.0098 -0.8199
|
||
2 F :dxy 0.7113 0.0035 0.4124
|
||
3 F :fxyz 0.0003 0.7071 -0.0092
|
||
|
||
Total CPU time used in SIRIUS : 0.18 seconds
|
||
Total wall time used in SIRIUS : 0.04 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:10:26 2019
|
||
Host name : nazare070.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 : 95
|
||
Number of t2 amplitudes : 20492
|
||
Total number of amplitudes in ccsd : 20587
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -199.2571273386651853
|
||
Iter. 1: Coupled cluster CC2 energy : -199.2571091328563853
|
||
Iter. 2: Coupled cluster CC2 energy : -199.2709403622132243
|
||
Iter. 3: Coupled cluster CC2 energy : -199.2757668389953096
|
||
Iter. 4: Coupled cluster CC2 energy : -199.2757521891377337
|
||
Iter. 5: Coupled cluster CC2 energy : -199.2757446851819054
|
||
Iter. 6: Coupled cluster CC2 energy : -199.2757550192104645
|
||
Iter. 7: Coupled cluster CC2 energy : -199.2757575756834854
|
||
Iter. 8: Coupled cluster CC2 energy : -199.2757572448057033
|
||
Iter. 9: Coupled cluster CC2 energy : -199.2757572273401365
|
||
Iter. 10: Coupled cluster CC2 energy : -199.2757572458370987
|
||
Iter. 11: Coupled cluster CC2 energy : -199.2757572390765688
|
||
|
||
CC2 energy converged to within 0.10D-07 is -199.275757239077
|
||
Final 2-norm of the CC vector function: 2.07984843D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6461742842
|
||
|
||
Total MP2 energy: -199.2571273387
|
||
|
||
Total CC2 energy: -199.2757572391
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 20587
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8334808630 22.6801679944
|
||
2 0.9603265462 26.1318146144
|
||
3 1.0083964180 27.4398623663
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.442276376089893
|
||
@@ 1 2 -198.315430692925020
|
||
@@ 1 3 -198.267360821072430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 60.3006 %
|
||
|
||
Double Excitation Contribution : 39.6994 %
|
||
|
||
||T1||/||T2|| : 1.2324
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 28 | | -0.253073 |
|
||
| 5 5 | 1 2 | 68 | | -0.706421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 2 | 29 15 | 10619 | -0.211031 |
|
||
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.566200 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
Printed all single excitations greater than 0.155307
|
||
|
||
Printed all double excitations greater than 0.126015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.0373 %
|
||
|
||
Double Excitation Contribution : 20.9627 %
|
||
|
||
||T1||/||T2|| : 1.9417
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.510086 |
|
||
| 1 1 | 2 3 | 28 | | -0.299419 |
|
||
| 5 5 | 1 2 | 68 | | 0.626909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 2 | 29 15 | 10619 | 0.231504 |
|
||
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.349535 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9584
|
||
|
||
Printed all single excitations greater than 0.177806
|
||
|
||
Printed all double excitations greater than 0.091570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.4369 %
|
||
|
||
Double Excitation Contribution : 13.5631 %
|
||
|
||
||T1||/||T2|| : 2.5245
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.335732 |
|
||
| 2 2 | 1 1 | 40 | | -0.532805 |
|
||
| 3 3 | 1 1 | 47 | | -0.532805 |
|
||
| 6 6 | 1 1 | 82 | | 0.298451 |
|
||
| 7 7 | 1 1 | 89 | | 0.298451 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | 11130 | 0.121600 |
|
||
| 7 5 3 1 | 1 1 1 3 | 50 29 | 11452 | 0.121600 |
|
||
| 2 5 6 1 | 1 1 1 3 | 83 29 | 13630 | -0.186009 |
|
||
| 3 5 7 1 | 1 1 1 3 | 90 29 | 14232 | -0.186009 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.185943
|
||
|
||
Printed all double excitations greater than 0.073656
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 41079
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no. 68
|
||
Start vector guessed from diagonal
|
||
... selected element no. 47
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8203760351 22.3235674882
|
||
2 0.9405620827 25.5939962043
|
||
3 0.9708973481 26.4194607681
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.455381203961224
|
||
@@ 1 2 -198.335195156425613
|
||
@@ 1 3 -198.304859890957289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3236 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0695 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2818 % / 1.6487 %
|
||
|
||
||T1||/||T2|| : 7.1274
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 68 | | 0.972102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.083919 |
|
||
| 1 5 5 1 | 2 1 2 3 | 71 29 | (-) 12712 | -0.029562 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.198060
|
||
|
||
|
||
Printed all double excitations greater than 0.027789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5940 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0167 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3000 % / 1.6833 %
|
||
|
||
||T1||/||T2|| : 5.7026
|
||
|
||
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 | 40 | | 0.673671 |
|
||
| 3 3 | 1 1 | 47 | | 0.673688 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.068284 |
|
||
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.068286 |
|
||
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.078459 |
|
||
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.078462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
|
||
Printed all single excitations greater than 0.196994
|
||
|
||
|
||
Printed all double excitations greater than 0.034544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6981 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8236 % / 2.4783 %
|
||
|
||
||T1||/||T2|| : 4.7165
|
||
|
||
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 | 40 | | -0.691121 |
|
||
| 3 3 | 1 1 | 47 | | 0.691097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | 0.081965 |
|
||
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.081964 |
|
||
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.089565 |
|
||
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.089565 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.195651
|
||
|
||
|
||
Printed all double excitations greater than 0.041482
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 52
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0639517115 1.7402145917
|
||
2 0.8715570902 23.7162748432
|
||
3 0.9393703738 25.5615681577
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.211805527606685
|
||
@@ 2 2 -198.404200148846286
|
||
@@ 2 3 -198.336386865246681
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.7402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0340 %
|
||
|
||
Double Excitation Contribution : 8.9660 %
|
||
|
||
||T1||/||T2|| : 3.1864
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.950591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.252620 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.190823
|
||
|
||
Printed all double excitations greater than 0.059887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7163 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.6387 %
|
||
|
||
Double Excitation Contribution : 14.3613 %
|
||
|
||
||T1||/||T2|| : 2.4420
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | -0.843411 |
|
||
| 5 6 | 2 1 | 53 | | 0.367787 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.116693 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.164556 |
|
||
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | -0.266515 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.185082
|
||
|
||
Printed all double excitations greater than 0.075793
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0254 %
|
||
|
||
Double Excitation Contribution : 6.9746 %
|
||
|
||
||T1||/||T2|| : 3.6521
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.419185 |
|
||
| 5 6 | 2 1 | 53 | | 0.863533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.173182 |
|
||
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.087369 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.192899
|
||
|
||
Printed all double excitations greater than 0.052819
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 52
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0329491917 0.8965931146
|
||
2 0.8547370671 23.2585787312
|
||
3 0.9105337842 24.7768846386
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.242808047383704
|
||
@@ 2 2 -198.421020171980615
|
||
@@ 2 3 -198.365223454854998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.8966 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8399 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3441 % / 1.8160 %
|
||
|
||
||T1||/||T2|| : 6.7301
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.983926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.106969 |
|
||
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.030940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.197828
|
||
|
||
|
||
Printed all double excitations greater than 0.029394
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8164 %
|
||
|
||
Double Excitation Contribution (+/-): 1.9923 % / 3.1913 %
|
||
|
||
||T1||/||T2|| : 4.2769
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.956005 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.117447 |
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.072209 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | -0.052073 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | 0.052834 |
|
||
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.128695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.194747
|
||
|
||
|
||
Printed all double excitations greater than 0.045535
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3039 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4645 % / 2.2316 %
|
||
|
||
||T1||/||T2|| : 5.1044
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 53 | | 0.962936 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.099663 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.106806 |
|
||
| 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | 0.039228 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.196269
|
||
|
||
|
||
Printed all double excitations greater than 0.038451
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0639517115 1.7402145917
|
||
2 0.8715570902 23.7162748432
|
||
3 0.9393703738 25.5615681577
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.211805527606685
|
||
@@ 3 2 -198.404200148846286
|
||
@@ 3 3 -198.336386865246681
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.7402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0340 %
|
||
|
||
Double Excitation Contribution : 8.9660 %
|
||
|
||
||T1||/||T2|| : 3.1864
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.950591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.252620 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.190823
|
||
|
||
Printed all double excitations greater than 0.059887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7163 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.6387 %
|
||
|
||
Double Excitation Contribution : 14.3613 %
|
||
|
||
||T1||/||T2|| : 2.4420
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | -0.843411 |
|
||
| 5 7 | 2 1 | 56 | | 0.367787 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.116693 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.164556 |
|
||
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | -0.266515 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.185082
|
||
|
||
Printed all double excitations greater than 0.075793
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0254 %
|
||
|
||
Double Excitation Contribution : 6.9746 %
|
||
|
||
||T1||/||T2|| : 3.6521
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.419185 |
|
||
| 5 7 | 2 1 | 56 | | 0.863533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.173182 |
|
||
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.087369 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.192899
|
||
|
||
Printed all double excitations greater than 0.052819
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0329491917 0.8965931146
|
||
2 0.8547370671 23.2585787312
|
||
3 0.9105337842 24.7768846386
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.242808047383733
|
||
@@ 3 2 -198.421020171980615
|
||
@@ 3 3 -198.365223454854998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.8966 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8399 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3441 % / 1.8160 %
|
||
|
||
||T1||/||T2|| : 6.7301
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.983926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.106969 |
|
||
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.030940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.197828
|
||
|
||
|
||
Printed all double excitations greater than 0.029394
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8164 %
|
||
|
||
Double Excitation Contribution (+/-): 1.9923 % / 3.1913 %
|
||
|
||
||T1||/||T2|| : 4.2769
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.956005 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.117447 |
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.072209 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | -0.052073 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | 0.052834 |
|
||
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.128695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.194747
|
||
|
||
|
||
Printed all double excitations greater than 0.045535
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3039 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4645 % / 2.2316 %
|
||
|
||
||T1||/||T2|| : 5.1044
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 56 | | 0.962936 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.099663 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.106806 |
|
||
| 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | 0.039228 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.196269
|
||
|
||
|
||
Printed all double excitations greater than 0.038451
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 17504
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9864975367 26.8439634933
|
||
2 0.9875756604 26.8733007328
|
||
3 1.1104901252 30.2179734570
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.289259702376341
|
||
@@ 4 2 -198.288181578630457
|
||
@@ 4 3 -198.165267113920265
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8440 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.7725 %
|
||
|
||
Double Excitation Contribution : 11.2275 %
|
||
|
||
||T1||/||T2|| : 2.8119
|
||
|
||
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 | 17 | | -0.659684 |
|
||
| 3 2 | 1 1 | 10 | | 0.659279 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.089613 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.089554 |
|
||
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.185931 |
|
||
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.185815 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.188438
|
||
|
||
Printed all double excitations greater than 0.067015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8733 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.2546 %
|
||
|
||
Double Excitation Contribution : 11.7454 %
|
||
|
||
||T1||/||T2|| : 2.7412
|
||
|
||
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 | 17 | | 0.654380 |
|
||
| 3 2 | 1 1 | 10 | | 0.654750 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | -0.093322 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.093374 |
|
||
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.187316 |
|
||
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.187419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
Printed all single excitations greater than 0.187888
|
||
|
||
Printed all double excitations greater than 0.068543
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.2180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9995 %
|
||
|
||
Double Excitation Contribution : 7.0005 %
|
||
|
||
||T1||/||T2|| : 3.6448
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | -0.662527 |
|
||
| 7 6 | 1 1 | 30 | | 0.662499 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | -0.144304 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.144296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
Printed all single excitations greater than 0.192873
|
||
|
||
Printed all double excitations greater than 0.052917
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34965
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9708967177 26.4194436134
|
||
2 0.9864237452 26.8419555251
|
||
3 1.0881635191 29.6104356027
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.304860521382807
|
||
@@ 4 2 -198.289333493853974
|
||
@@ 4 3 -198.187593719932693
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6981 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8236 % / 2.4783 %
|
||
|
||
||T1||/||T2|| : 4.7165
|
||
|
||
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 | 17 | | 0.691110 |
|
||
| 3 2 | 1 1 | 10 | | 0.691108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.081965 |
|
||
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.081965 |
|
||
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.089566 |
|
||
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.089565 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.195651
|
||
|
||
|
||
Printed all double excitations greater than 0.041482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7326 %
|
||
|
||
Double Excitation Contribution (+/-): 2.2334 % / 3.0340 %
|
||
|
||
||T1||/||T2|| : 4.2408
|
||
|
||
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 | 17 | | -0.681228 |
|
||
| 3 2 | 1 1 | 10 | | 0.681196 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.088191 |
|
||
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.088193 |
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.046309 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | 0.046309 |
|
||
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.096021 |
|
||
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.096018 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.194661
|
||
|
||
|
||
Printed all double excitations greater than 0.045902
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6104 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2157 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6066 % / 2.1777 %
|
||
|
||
||T1||/||T2|| : 5.0423
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | -0.689513 |
|
||
| 7 6 | 1 1 | 30 | | -0.689435 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | -0.072629 |
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | 0.079013 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | -0.072619 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | 0.079002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.196179
|
||
|
||
|
||
Printed all double excitations greater than 0.038907
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 20313
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4515641294 12.2876850205
|
||
2 0.9408667520 25.6022866780
|
||
3 0.9552403281 25.9934115795
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.824193109676230
|
||
@@ 5 2 -198.334890487116269
|
||
@@ 5 3 -198.320516911024527
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2877 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4914 %
|
||
|
||
Double Excitation Contribution : 3.5086 %
|
||
|
||
||T1||/||T2|| : 5.2442
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.936859 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.052647 |
|
||
| 7 1 3 1 | 5 2 1 2 | 54 15 | 1398 | 0.061928 |
|
||
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.067559 |
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.052073 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.052073 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9457
|
||
|
||
Printed all single excitations greater than 0.196460
|
||
|
||
Printed all double excitations greater than 0.037462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.5469 %
|
||
|
||
Double Excitation Contribution : 16.4531 %
|
||
|
||
||T1||/||T2|| : 2.2534
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.864937 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.335420 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9277
|
||
|
||
Printed all single excitations greater than 0.182808
|
||
|
||
Printed all double excitations greater than 0.081125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0198 %
|
||
|
||
Double Excitation Contribution : 9.9802 %
|
||
|
||
||T1||/||T2|| : 3.0033
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | -0.668298 |
|
||
| 3 7 | 1 1 | 90 | | 0.668298 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | -0.169812 |
|
||
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.169812 |
|
||
| 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | 0.083134 |
|
||
| 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | -0.083134 |
|
||
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.068272 |
|
||
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.068272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
Printed all single excitations greater than 0.189758
|
||
|
||
Printed all double excitations greater than 0.063183
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 40530
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0506870120 1.3792637567
|
||
2 0.8876632266 24.1545451072
|
||
3 0.9127520179 24.8372458477
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -199.225070227124547
|
||
@@ 5 2 -198.388094012508191
|
||
@@ 5 3 -198.363005221170397
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.3793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5348 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1097 % / 0.3555 %
|
||
|
||
||T1||/||T2|| : 14.6281
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.990881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.025822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.199534
|
||
|
||
|
||
Printed all double excitations greater than 0.013641
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9248 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3724 % / 1.7029 %
|
||
|
||
||T1||/||T2|| : 6.8693
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.233834 |
|
||
| 3 7 | 1 1 | 90 | | 0.233834 |
|
||
| 5 1 | 1 2 | 15 | | 0.916581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.082091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.197914
|
||
|
||
|
||
Printed all double excitations greater than 0.028811
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8372 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0962 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2040 % / 1.6998 %
|
||
|
||
||T1||/||T2|| : 5.7825
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.637126 |
|
||
| 3 7 | 1 1 | 90 | | 0.637126 |
|
||
| 5 1 | 1 2 | 15 | | -0.347718 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.070242 |
|
||
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.070242 |
|
||
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.062770 |
|
||
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | -0.062770 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.197075
|
||
|
||
|
||
Printed all double excitations greater than 0.034081
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 53
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1016060842 2.7648421962
|
||
2 0.8405898302 22.8736128324
|
||
3 0.9646544072 26.2495817051
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.174151154842093
|
||
@@ 6 2 -198.435167408882677
|
||
@@ 6 3 -198.311102831840202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.6784 %
|
||
|
||
Double Excitation Contribution : 10.3216 %
|
||
|
||
||T1||/||T2|| : 2.9476
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 22 | | 0.943672 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.275678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.189397
|
||
|
||
Printed all double excitations greater than 0.064254
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.3658 %
|
||
|
||
Double Excitation Contribution : 11.6342 %
|
||
|
||
||T1||/||T2|| : 2.7560
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.921253 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.239732 |
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.117160 |
|
||
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.119761 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
Printed all single excitations greater than 0.188006
|
||
|
||
Printed all double excitations greater than 0.068218
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2496 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9712 %
|
||
|
||
Double Excitation Contribution : 10.0288 %
|
||
|
||
||T1||/||T2|| : 2.9952
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.202801 |
|
||
| 5 2 | 2 1 | 23 | | 0.918061 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 7 7 1 3 | 7 21 | 1927 | -0.097823 |
|
||
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.231588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
Printed all single excitations greater than 0.189706
|
||
|
||
Printed all double excitations greater than 0.063337
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 53
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0785739916 2.1381070730
|
||
2 0.8231054808 22.3978394832
|
||
3 0.9457627066 25.7355123804
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.197183247524521
|
||
@@ 6 2 -198.452651758281235
|
||
@@ 6 3 -198.329994532488286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1381 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6322 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3251 % / 2.0428 %
|
||
|
||
||T1||/||T2|| : 6.4213
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 22 | | 0.983184 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.116273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.197618
|
||
|
||
|
||
Printed all double excitations greater than 0.030776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3978 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5344 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6817 % / 2.7839 %
|
||
|
||
||T1||/||T2|| : 4.6253
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.965586 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.116196 |
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.070858 |
|
||
| 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | -0.045415 |
|
||
| 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | -0.045963 |
|
||
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.106860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.195483
|
||
|
||
|
||
Printed all double excitations greater than 0.042264
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6051 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7485 % / 2.6465 %
|
||
|
||
||T1||/||T2|| : 4.6641
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 2 1 | 23 | | 0.968791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | -0.046219 |
|
||
| 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | 0.110635 |
|
||
| 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | 0.119357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.195556
|
||
|
||
|
||
Printed all double excitations greater than 0.041928
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1016060842 2.7648421962
|
||
2 0.8405898302 22.8736128324
|
||
3 0.9646544072 26.2495817051
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.174151154842093
|
||
@@ 7 2 -198.435167408882677
|
||
@@ 7 3 -198.311102831840202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.6784 %
|
||
|
||
Double Excitation Contribution : 10.3216 %
|
||
|
||
||T1||/||T2|| : 2.9476
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 25 | | 0.943672 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.275678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.189397
|
||
|
||
Printed all double excitations greater than 0.064254
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.3658 %
|
||
|
||
Double Excitation Contribution : 11.6342 %
|
||
|
||
||T1||/||T2|| : 2.7560
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.921253 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.239732 |
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.117160 |
|
||
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.119761 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
Printed all single excitations greater than 0.188006
|
||
|
||
Printed all double excitations greater than 0.068218
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2496 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9712 %
|
||
|
||
Double Excitation Contribution : 10.0288 %
|
||
|
||
||T1||/||T2|| : 2.9952
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.202801 |
|
||
| 5 3 | 2 1 | 26 | | 0.918061 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 10 7 1 3 | 10 21 | 1930 | -0.097823 |
|
||
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.231588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
Printed all single excitations greater than 0.189706
|
||
|
||
Printed all double excitations greater than 0.063337
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0785739916 2.1381070730
|
||
2 0.8231054808 22.3978394832
|
||
3 0.9457627066 25.7355123804
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.197183247524492
|
||
@@ 7 2 -198.452651758281235
|
||
@@ 7 3 -198.329994532488257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1381 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6322 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3251 % / 2.0428 %
|
||
|
||
||T1||/||T2|| : 6.4213
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 25 | | 0.983184 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.116273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.197618
|
||
|
||
|
||
Printed all double excitations greater than 0.030776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3978 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5344 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6817 % / 2.7839 %
|
||
|
||
||T1||/||T2|| : 4.6253
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.965586 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.116196 |
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.070858 |
|
||
| 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | -0.045415 |
|
||
| 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | -0.045963 |
|
||
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.106860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.195483
|
||
|
||
|
||
Printed all double excitations greater than 0.042264
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6051 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7485 % / 2.6465 %
|
||
|
||
||T1||/||T2|| : 4.6641
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 2 1 | 26 | | 0.968791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | -0.046219 |
|
||
| 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | 0.110635 |
|
||
| 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | 0.119357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.195556
|
||
|
||
|
||
Printed all double excitations greater than 0.041928
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 17504
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 30
|
||
3 1.14247177D+00 2.44449300D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.95420865
|
||
2 0.95526133
|
||
3 1.14247177
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 2.444493D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 1.14267362D+00 7.54903483D-05 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.95426620
|
||
2 0.95524416
|
||
3 1.14267362
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 7.549035D-05
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9542684370 25.9669650787
|
||
2 0.9552401639 25.9934071136
|
||
3 1.1423785287 31.0857010585
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.321488802075265
|
||
@@ 8 2 -198.320517075143698
|
||
@@ 8 3 -198.133378710347017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2485 %
|
||
|
||
Double Excitation Contribution : 9.7515 %
|
||
|
||
||T1||/||T2|| : 3.0422
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.669747 |
|
||
| 3 6 | 1 1 | 30 | | 0.669695 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.168938 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.168953 |
|
||
| 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | -0.081506 |
|
||
| 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | 0.081511 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.189998
|
||
|
||
Printed all double excitations greater than 0.062455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0197 %
|
||
|
||
Double Excitation Contribution : 9.9803 %
|
||
|
||
||T1||/||T2|| : 3.0033
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.668165 |
|
||
| 3 6 | 1 1 | 30 | | 0.668429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.169845 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.169781 |
|
||
| 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | -0.083153 |
|
||
| 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | -0.083116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.189757
|
||
|
||
Printed all double excitations greater than 0.063183
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2167 %
|
||
|
||
Double Excitation Contribution : 8.7833 %
|
||
|
||
||T1||/||T2|| : 3.2226
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 17 | | -0.664660 |
|
||
| 7 2 | 1 1 | 10 | | 0.663898 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | 0.161863 |
|
||
| 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | -0.162055 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.191015
|
||
|
||
Printed all double excitations greater than 0.059273
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34965
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 30
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9379099827 25.5218288936
|
||
2 0.9547433870 25.9798891250
|
||
3 1.1218339085 30.5266535026
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.337847256375994
|
||
@@ 8 2 -198.321013852097053
|
||
@@ 8 3 -198.153923330625958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1598 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6170 % / 2.2232 %
|
||
|
||
||T1||/||T2|| : 5.0041
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.692564 |
|
||
| 3 6 | 1 1 | 30 | | 0.692547 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.082266 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.082268 |
|
||
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.075733 |
|
||
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.075735 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.196122
|
||
|
||
|
||
Printed all double excitations greater than 0.039193
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5334 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8871 % / 2.5795 %
|
||
|
||
||T1||/||T2|| : 4.6247
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.689042 |
|
||
| 3 6 | 1 1 | 30 | | 0.689127 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.086936 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | -0.086927 |
|
||
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.080202 |
|
||
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | 0.080194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.195482
|
||
|
||
|
||
Printed all double excitations greater than 0.042269
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.5267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6862 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7976 % / 2.5163 %
|
||
|
||
||T1||/||T2|| : 4.7097
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 17 | | 0.688449 |
|
||
| 7 2 | 1 1 | 10 | | 0.688438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | 0.078569 |
|
||
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | 0.086020 |
|
||
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | 0.078573 |
|
||
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | 0.086024 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.195639
|
||
|
||
|
||
Printed all double excitations greater than 0.041539
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 95
|
||
Number of t2 amplitudes : 20492
|
||
Total number of amplitudes in ccsd : 20587
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -199.2757572390765688
|
||
Iter. 1: Coupled cluster CCSD energy : -199.2315544101702471
|
||
Iter. 2: Coupled cluster CCSD energy : -199.2447290321785260
|
||
Iter. 3: Coupled cluster CCSD energy : -199.2589321486138658
|
||
Iter. 4: Coupled cluster CCSD energy : -199.2605367602498347
|
||
Iter. 5: Coupled cluster CCSD energy : -199.2608454110753655
|
||
Iter. 6: Coupled cluster CCSD energy : -199.2609186526411520
|
||
Iter. 7: Coupled cluster CCSD energy : -199.2609323315763845
|
||
Iter. 8: Coupled cluster CCSD energy : -199.2608798414420335
|
||
Iter. 9: Coupled cluster CCSD energy : -199.2608747400496156
|
||
Iter. 10: Coupled cluster CCSD energy : -199.2608750177254819
|
||
Iter. 11: Coupled cluster CCSD energy : -199.2608736425096652
|
||
Iter. 12: Coupled cluster CCSD energy : -199.2608743448458597
|
||
Iter. 13: Coupled cluster CCSD energy : -199.2608737297375399
|
||
Iter. 14: Coupled cluster CCSD energy : -199.2608738830084576
|
||
Iter. 15: Coupled cluster CCSD energy : -199.2608738952504552
|
||
Iter. 16: Coupled cluster CCSD energy : -199.2608739978697372
|
||
Iter. 17: Coupled cluster CCSD energy : -199.2608740145951742
|
||
Iter. 18: Coupled cluster CCSD energy : -199.2608740105880258
|
||
|
||
CCSD energy converged to within 0.10D-07 is -199.260874010588
|
||
Final 2-norm of the CC vector function: 3.27427508D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6461742842
|
||
|
||
Total RSTAR energy: -199.2757572391
|
||
|
||
Total CCSD energy: -199.2608740106
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 20587
|
||
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 0.2230133193 6.0685011163
|
||
2 0.5759873677 15.6734135614
|
||
3 0.7653862272 20.8272186972
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -199.037860691254281
|
||
@@ 1 2 -198.684886642932440
|
||
@@ 1 3 -198.495487783394964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0803 %
|
||
|
||
Double Excitation Contribution : 99.9197 %
|
||
|
||
||T1||/||T2|| : 0.0283
|
||
|
||
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 | 40 | | 0.012090 |
|
||
| 3 3 | 1 1 | 47 | | 0.012090 |
|
||
| 5 5 | 1 2 | 68 | | 0.010579 |
|
||
| 6 6 | 1 1 | 82 | | -0.012461 |
|
||
| 7 7 | 1 1 | 89 | | -0.012461 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.533437 |
|
||
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.533437 |
|
||
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.448270 |
|
||
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.448270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.005667
|
||
|
||
Printed all double excitations greater than 0.199920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.9526 %
|
||
|
||
Double Excitation Contribution : 89.0474 %
|
||
|
||
||T1||/||T2|| : 0.3507
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.082300 |
|
||
| 1 1 | 2 3 | 28 | | -0.205321 |
|
||
| 1 1 | 3 3 | 29 | | -0.078381 |
|
||
| 5 5 | 1 2 | 68 | | -0.227467 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.891166 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9492
|
||
|
||
Printed all single excitations greater than 0.066189
|
||
|
||
Printed all double excitations greater than 0.188730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.9896 %
|
||
|
||
Double Excitation Contribution : 97.0104 %
|
||
|
||
||T1||/||T2|| : 0.1755
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | -0.053136 |
|
||
| 1 1 | 2 3 | 28 | | 0.059136 |
|
||
| 2 2 | 1 1 | 40 | | 0.038679 |
|
||
| 3 3 | 1 1 | 47 | | 0.038679 |
|
||
| 5 5 | 1 2 | 68 | | -0.139201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.391040 |
|
||
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.391040 |
|
||
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.260873 |
|
||
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.463552 |
|
||
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.463552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9123
|
||
|
||
Printed all single excitations greater than 0.034581
|
||
|
||
Printed all double excitations greater than 0.196988
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 41079
|
||
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 0.8051566512 21.9094269858
|
||
2 0.9576311090 26.0584680393
|
||
3 0.9949053555 27.0727518820
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.455717359360364
|
||
@@ 1 2 -198.303242901554341
|
||
@@ 1 3 -198.265968655053797
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4829 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1425 % / 3.3746 %
|
||
|
||
||T1||/||T2|| : 5.2376
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 68 | | 0.963775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.144529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.196451
|
||
|
||
|
||
Printed all double excitations greater than 0.037508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1116 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3227 % / 1.5657 %
|
||
|
||
||T1||/||T2|| : 7.2080
|
||
|
||
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 | 40 | | 0.608651 |
|
||
| 3 3 | 1 1 | 47 | | 0.608651 |
|
||
| 6 6 | 1 1 | 82 | | 0.311340 |
|
||
| 7 7 | 1 1 | 89 | | 0.311340 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.049494 |
|
||
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.049494 |
|
||
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.049487 |
|
||
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.049487 |
|
||
| 5 6 2 1 | 1 1 1 3 | 22 15 | (-) 15100 | 0.029300 |
|
||
| 5 7 3 1 | 1 1 1 3 | 25 15 | (-) 17515 | 0.029300 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.198103
|
||
|
||
|
||
Printed all double excitations greater than 0.027484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7516 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1874 % / 2.0610 %
|
||
|
||
||T1||/||T2|| : 6.5936
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.971376 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | 0.104693 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.197739
|
||
|
||
|
||
Printed all double excitations greater than 0.029989
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
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 0.0492891956 1.3412272397
|
||
2 0.5854135992 15.9299143700
|
||
3 0.9363532516 25.4794680853
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.211584814955984
|
||
@@ 2 2 -198.675460411373052
|
||
@@ 2 3 -198.324520758996215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.3412 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.8745 %
|
||
|
||
Double Excitation Contribution : 17.1255 %
|
||
|
||
||T1||/||T2|| : 2.1998
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.906799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.387811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.182071
|
||
|
||
Printed all double excitations greater than 0.082766
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9299 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.6240 %
|
||
|
||
Double Excitation Contribution : 83.3760 %
|
||
|
||
||T1||/||T2|| : 0.4465
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 23 | | -0.124006 |
|
||
| 5 6 | 1 1 | 52 | | 0.377787 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.874168 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
Printed all single excitations greater than 0.081545
|
||
|
||
Printed all double excitations greater than 0.182621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0349 %
|
||
|
||
Double Excitation Contribution : 7.9651 %
|
||
|
||
||T1||/||T2|| : 3.3992
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.879358 |
|
||
| 5 6 | 2 1 | 53 | | 0.378600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.066051 |
|
||
| 6 5 5 5 | 7 5 1 2 | 44 72 | 4872 | 0.097501 |
|
||
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | 0.072667 |
|
||
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.159246 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.191870
|
||
|
||
Printed all double excitations greater than 0.056445
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
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 0.0255607157 0.6955424555
|
||
2 0.5095122114 13.8645325431
|
||
3 0.8900781448 24.2202583739
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.235313294891910
|
||
@@ 2 2 -198.751361799223361
|
||
@@ 2 3 -198.370795865829137
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.6955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3812 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1291 % / 3.4897 %
|
||
|
||
||T1||/||T2|| : 5.1608
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.976080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.169051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.196348
|
||
|
||
|
||
Printed all double excitations greater than 0.038046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8645 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.7652 %
|
||
|
||
Double Excitation Contribution (+/-): 1.9964 % / 64.2384 %
|
||
|
||
||T1||/||T2|| : 0.7140
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 23 | | -0.218943 |
|
||
| 5 6 | 1 1 | 52 | | 0.517275 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.769860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9530
|
||
|
||
|
||
Printed all single excitations greater than 0.116216
|
||
|
||
|
||
Printed all double excitations greater than 0.162770
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5092 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2674 % / 2.2234 %
|
||
|
||
||T1||/||T2|| : 6.2568
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.839964 |
|
||
| 5 6 | 2 1 | 53 | | 0.509286 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.074235 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.050323 |
|
||
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.066352 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.197493
|
||
|
||
|
||
Printed all double excitations greater than 0.031565
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
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 0.0492891956 1.3412272397
|
||
2 0.5854135992 15.9299143700
|
||
3 0.9363532516 25.4794680853
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.211584814955955
|
||
@@ 3 2 -198.675460411373052
|
||
@@ 3 3 -198.324520758996215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.3412 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.8745 %
|
||
|
||
Double Excitation Contribution : 17.1255 %
|
||
|
||
||T1||/||T2|| : 2.1998
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.906799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.387811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.182071
|
||
|
||
Printed all double excitations greater than 0.082766
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9299 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.6240 %
|
||
|
||
Double Excitation Contribution : 83.3760 %
|
||
|
||
||T1||/||T2|| : 0.4465
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 26 | | -0.124006 |
|
||
| 5 7 | 1 1 | 55 | | 0.377787 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.874168 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
Printed all single excitations greater than 0.081545
|
||
|
||
Printed all double excitations greater than 0.182621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0349 %
|
||
|
||
Double Excitation Contribution : 7.9651 %
|
||
|
||
||T1||/||T2|| : 3.3992
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.879358 |
|
||
| 5 7 | 2 1 | 56 | | 0.378600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.066051 |
|
||
| 5 5 7 5 | 3 9 1 2 | 57 76 | 5157 | 0.097501 |
|
||
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | 0.072667 |
|
||
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.159246 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.191870
|
||
|
||
Printed all double excitations greater than 0.056445
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
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 0.0255607157 0.6955424555
|
||
2 0.5095122114 13.8645325431
|
||
3 0.8900781448 24.2202583739
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.235313294891881
|
||
@@ 3 2 -198.751361799223361
|
||
@@ 3 3 -198.370795865829137
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.6955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3812 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1291 % / 3.4897 %
|
||
|
||
||T1||/||T2|| : 5.1608
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.976080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.169051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.196348
|
||
|
||
|
||
Printed all double excitations greater than 0.038046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8645 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.7652 %
|
||
|
||
Double Excitation Contribution (+/-): 1.9964 % / 64.2384 %
|
||
|
||
||T1||/||T2|| : 0.7140
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 26 | | -0.218943 |
|
||
| 5 7 | 1 1 | 55 | | 0.517275 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.769860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9530
|
||
|
||
|
||
Printed all single excitations greater than 0.116216
|
||
|
||
|
||
Printed all double excitations greater than 0.162770
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5092 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2674 % / 2.2234 %
|
||
|
||
||T1||/||T2|| : 6.2568
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.839964 |
|
||
| 5 7 | 2 1 | 56 | | 0.509286 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.074235 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.050323 |
|
||
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.066352 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.197493
|
||
|
||
|
||
Printed all double excitations greater than 0.031565
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 17504
|
||
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 0.2213768639 6.0239708999
|
||
2 0.7139664899 19.4280164700
|
||
3 1.0374280093 28.2298521525
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -199.039497146646511
|
||
@@ 4 2 -198.546907520678957
|
||
@@ 4 3 -198.223446001240063
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0240 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0342 %
|
||
|
||
Double Excitation Contribution : 99.9658 %
|
||
|
||
||T1||/||T2|| : 0.0185
|
||
|
||
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 | 17 | | -0.008617 |
|
||
| 3 2 | 1 1 | 10 | | -0.008617 |
|
||
| 6 7 | 1 1 | 37 | | 0.008710 |
|
||
| 7 6 | 1 1 | 30 | | 0.008710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.765943 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.630868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
Printed all single excitations greater than 0.003701
|
||
|
||
Printed all double excitations greater than 0.199966
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4280 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2007 %
|
||
|
||
Double Excitation Contribution : 99.7993 %
|
||
|
||
||T1||/||T2|| : 0.0448
|
||
|
||
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 | 17 | | -0.025096 |
|
||
| 3 2 | 1 1 | 10 | | -0.025096 |
|
||
| 6 7 | 1 1 | 37 | | -0.018114 |
|
||
| 7 6 | 1 1 | 30 | | -0.018114 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.605156 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.739947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
Printed all single excitations greater than 0.008960
|
||
|
||
Printed all double excitations greater than 0.199799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2299 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9670 %
|
||
|
||
Double Excitation Contribution : 7.0330 %
|
||
|
||
||T1||/||T2|| : 3.6357
|
||
|
||
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 | 17 | | -0.651892 |
|
||
| 3 2 | 1 1 | 10 | | 0.651894 |
|
||
| 6 7 | 1 1 | 37 | | -0.197818 |
|
||
| 7 6 | 1 1 | 30 | | 0.197818 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 3 | 52 15 | 1004 | 0.080083 |
|
||
| 3 5 1 6 | 1 4 3 1 | 15 55 | 3687 | -0.080082 |
|
||
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.127799 |
|
||
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.127800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
Printed all single excitations greater than 0.192839
|
||
|
||
Printed all double excitations greater than 0.053040
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34965
|
||
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 0.2193476970 5.9687544584
|
||
2 0.6294099180 17.1271151056
|
||
3 1.0055240043 27.3617000139
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -199.041526313597785
|
||
@@ 4 2 -198.631464092538295
|
||
@@ 4 3 -198.255350006268429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9688 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1322 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0563 % / 99.8115 %
|
||
|
||
||T1||/||T2|| : 0.0364
|
||
|
||
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 | 17 | | -0.016201 |
|
||
| 3 2 | 1 1 | 10 | | 0.016201 |
|
||
| 6 7 | 1 1 | 37 | | 0.017690 |
|
||
| 7 6 | 1 1 | 30 | | -0.017690 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.779573 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.612501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.007271
|
||
|
||
|
||
Printed all double excitations greater than 0.199868
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1271 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5903 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0926 % / 99.3170 %
|
||
|
||
||T1||/||T2|| : 0.0771
|
||
|
||
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 | 17 | | -0.043153 |
|
||
| 3 2 | 1 1 | 10 | | 0.043153 |
|
||
| 6 7 | 1 1 | 37 | | -0.030310 |
|
||
| 7 6 | 1 1 | 30 | | 0.030310 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.585322 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.753063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9567
|
||
|
||
|
||
Printed all single excitations greater than 0.015367
|
||
|
||
|
||
Printed all double excitations greater than 0.199409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3617 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9097 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2308 % / 1.8594 %
|
||
|
||
||T1||/||T2|| : 6.8440
|
||
|
||
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 | 17 | | 0.647212 |
|
||
| 3 2 | 1 1 | 10 | | 0.647212 |
|
||
| 6 7 | 1 1 | 37 | | 0.263479 |
|
||
| 7 6 | 1 1 | 30 | | 0.263479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 3 | 52 15 | (-) 1004 | -0.049839 |
|
||
| 3 5 1 6 | 1 4 3 1 | 15 55 | (-) 3687 | 0.049839 |
|
||
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.059684 |
|
||
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.059684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.197899
|
||
|
||
|
||
Printed all double excitations greater than 0.028915
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 20313
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4511142294 12.2754426199
|
||
2 0.7516339253 20.4529995258
|
||
3 0.8991200428 24.4663009342
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.809759781148784
|
||
@@ 5 2 -198.509240085316975
|
||
@@ 5 3 -198.361753967837217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2754 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8175 %
|
||
|
||
Double Excitation Contribution : 8.1825 %
|
||
|
||
||T1||/||T2|| : 3.3498
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.909569 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.092272 |
|
||
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.127160 |
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.122621 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.122621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9392
|
||
|
||
Printed all single excitations greater than 0.191643
|
||
|
||
Printed all double excitations greater than 0.057210
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4530 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.7604 %
|
||
|
||
Double Excitation Contribution : 93.2396 %
|
||
|
||
||T1||/||T2|| : 0.2693
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.220461 |
|
||
| 5 1 | 1 3 | 29 | | 0.129905 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.638986 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.638986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9392
|
||
|
||
Printed all single excitations greater than 0.052001
|
||
|
||
Printed all double excitations greater than 0.193121
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4663 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 66.0360 %
|
||
|
||
Double Excitation Contribution : 33.9640 %
|
||
|
||
||T1||/||T2|| : 1.3944
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.785443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.479615 |
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.161551 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.161551 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9482
|
||
|
||
Printed all single excitations greater than 0.162525
|
||
|
||
Printed all double excitations greater than 0.116557
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 40530
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0291936806 0.7944004604
|
||
2 0.2266649453 6.1678669146
|
||
3 0.8680143137 23.6198709885
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -199.231680329947068
|
||
@@ 5 2 -199.034209065246671
|
||
@@ 5 3 -198.392859696936597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.7944 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5468 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0986 % / 0.3546 %
|
||
|
||
||T1||/||T2|| : 14.8213
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.990952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 2 2 | 15 15 | (-) 1359 | 0.014260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.199546
|
||
|
||
|
||
Printed all double excitations greater than 0.013463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2023 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0555 % / 99.7422 %
|
||
|
||
||T1||/||T2|| : 0.0450
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | -0.020148 |
|
||
| 3 7 | 1 1 | 90 | | -0.020148 |
|
||
| 5 1 | 1 2 | 15 | | -0.009132 |
|
||
| 5 1 | 1 3 | 29 | | -0.022464 |
|
||
| 6 2 | 1 1 | 43 | | 0.014868 |
|
||
| 7 3 | 1 1 | 50 | | 0.014868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.701090 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.701090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.008995
|
||
|
||
|
||
Printed all double excitations greater than 0.199798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4555 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1354 % / 4.4091 %
|
||
|
||
||T1||/||T2|| : 4.5831
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.953987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.173119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
|
||
Printed all single excitations greater than 0.195403
|
||
|
||
|
||
Printed all double excitations greater than 0.042636
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0751458603 2.0448228758
|
||
2 0.5576403372 15.1741654669
|
||
3 0.8974306320 24.4203297296
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.185728150311206
|
||
@@ 6 2 -198.703233673375394
|
||
@@ 6 3 -198.363443378570594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.0448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.7050 %
|
||
|
||
Double Excitation Contribution : 22.2950 %
|
||
|
||
||T1||/||T2|| : 1.8669
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 22 | | 0.878204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.449174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
Printed all single excitations greater than 0.176301
|
||
|
||
Printed all double excitations greater than 0.094435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1742 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.1582 %
|
||
|
||
Double Excitation Contribution : 77.8418 %
|
||
|
||
||T1||/||T2|| : 0.5335
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 54 | | -0.126764 |
|
||
| 5 2 | 1 1 | 22 | | 0.444466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.841605 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
Printed all single excitations greater than 0.094145
|
||
|
||
Printed all double excitations greater than 0.176456
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3124 %
|
||
|
||
Double Excitation Contribution : 7.6876 %
|
||
|
||
||T1||/||T2|| : 3.4652
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.935648 |
|
||
| 5 2 | 2 1 | 23 | | 0.195500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.160325 |
|
||
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | 0.076420 |
|
||
| 5 1 2 1 | 2 5 1 3 | 23 31 | 8591 | -0.058532 |
|
||
| 2 1 5 1 | 5 4 2 3 | 50 30 | 8550 | 0.082704 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.192159
|
||
|
||
Printed all double excitations greater than 0.055453
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0641090222 1.7444952337
|
||
2 0.4751910683 12.9306067330
|
||
3 0.8661497589 23.5691338720
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.196764988413122
|
||
@@ 6 2 -198.785682942274605
|
||
@@ 6 3 -198.394724251717804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.7445 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0757 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1085 % / 4.8157 %
|
||
|
||
||T1||/||T2|| : 4.3940
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 22 | | 0.969877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.205354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.195014
|
||
|
||
|
||
Printed all double excitations greater than 0.044381
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9306 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 43.3089 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4715 % / 55.2196 %
|
||
|
||
||T1||/||T2|| : 0.8740
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 54 | | -0.220250 |
|
||
| 5 2 | 1 1 | 22 | | 0.602978 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.710702 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
|
||
Printed all single excitations greater than 0.131619
|
||
|
||
|
||
Printed all double excitations greater than 0.150587
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7165 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3487 % / 1.9348 %
|
||
|
||
||T1||/||T2|| : 6.5416
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.931973 |
|
||
| 5 2 | 2 1 | 23 | | 0.311536 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.074631 |
|
||
| 6 2 2 1 | 2 4 1 2 | 44 11 | (-) 1004 | 0.032285 |
|
||
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.038968 |
|
||
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.038362 |
|
||
| 2 1 5 1 | 5 4 2 3 | 50 30 | (-) 8550 | 0.056147 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.197703
|
||
|
||
|
||
Printed all double excitations greater than 0.030222
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0751458603 2.0448228758
|
||
2 0.5576403372 15.1741654669
|
||
3 0.8974306320 24.4203297296
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.185728150311206
|
||
@@ 7 2 -198.703233673375394
|
||
@@ 7 3 -198.363443378570565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.0448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.7050 %
|
||
|
||
Double Excitation Contribution : 22.2950 %
|
||
|
||
||T1||/||T2|| : 1.8669
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 25 | | 0.878204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.449174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
Printed all single excitations greater than 0.176301
|
||
|
||
Printed all double excitations greater than 0.094435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1742 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.1582 %
|
||
|
||
Double Excitation Contribution : 77.8418 %
|
||
|
||
||T1||/||T2|| : 0.5335
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 57 | | -0.126764 |
|
||
| 5 3 | 1 1 | 25 | | 0.444466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.841605 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
Printed all single excitations greater than 0.094145
|
||
|
||
Printed all double excitations greater than 0.176456
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3124 %
|
||
|
||
Double Excitation Contribution : 7.6876 %
|
||
|
||
||T1||/||T2|| : 3.4652
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.935648 |
|
||
| 5 3 | 2 1 | 26 | | 0.195500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.160325 |
|
||
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | 0.076420 |
|
||
| 5 1 3 1 | 12 9 1 3 | 36 35 | 11800 | -0.058532 |
|
||
| 1 1 7 1 | 8 8 1 3 | 63 34 | 11759 | 0.082704 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.192159
|
||
|
||
Printed all double excitations greater than 0.055453
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0641090222 1.7444952337
|
||
2 0.4751910683 12.9306067330
|
||
3 0.8661497589 23.5691338720
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.196764988413094
|
||
@@ 7 2 -198.785682942274576
|
||
@@ 7 3 -198.394724251717804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.7445 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0757 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1085 % / 4.8157 %
|
||
|
||
||T1||/||T2|| : 4.3940
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 25 | | 0.969877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.205354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.195014
|
||
|
||
|
||
Printed all double excitations greater than 0.044381
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9306 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 43.3089 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4715 % / 55.2196 %
|
||
|
||
||T1||/||T2|| : 0.8740
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 57 | | -0.220250 |
|
||
| 5 3 | 1 1 | 25 | | 0.602978 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.710702 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
|
||
Printed all single excitations greater than 0.131619
|
||
|
||
|
||
Printed all double excitations greater than 0.150587
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7165 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3487 % / 1.9348 %
|
||
|
||
||T1||/||T2|| : 6.5416
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.931973 |
|
||
| 5 3 | 2 1 | 26 | | 0.311536 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.074631 |
|
||
| 6 3 2 1 | 5 4 1 2 | 47 11 | (-) 1007 | 0.032285 |
|
||
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.038968 |
|
||
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.038362 |
|
||
| 1 1 7 1 | 8 8 1 3 | 63 34 | (-) 11759 | 0.056147 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.197703
|
||
|
||
|
||
Printed all double excitations greater than 0.030222
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 17504
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2245934199 6.1114978388
|
||
2 0.7090126141 19.2932146526
|
||
3 1.0033918312 27.3036806322
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -199.036280590728097
|
||
@@ 8 2 -198.551861396466109
|
||
@@ 8 3 -198.257482179377433
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1115 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0362 %
|
||
|
||
Double Excitation Contribution : 99.9638 %
|
||
|
||
||T1||/||T2|| : 0.0190
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.010203 |
|
||
| 3 6 | 1 1 | 30 | | 0.010203 |
|
||
| 6 3 | 1 1 | 17 | | 0.007460 |
|
||
| 7 2 | 1 1 | 10 | | -0.007460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.701874 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.701874 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
Printed all single excitations greater than 0.003805
|
||
|
||
Printed all double excitations greater than 0.199964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2932 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2143 %
|
||
|
||
Double Excitation Contribution : 99.7857 %
|
||
|
||
||T1||/||T2|| : 0.0463
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.026679 |
|
||
| 3 6 | 1 1 | 30 | | -0.026679 |
|
||
| 6 3 | 1 1 | 17 | | -0.017714 |
|
||
| 7 2 | 1 1 | 10 | | -0.017714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.675677 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.675677 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9566
|
||
|
||
Printed all single excitations greater than 0.009258
|
||
|
||
Printed all double excitations greater than 0.199786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3037 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9227 %
|
||
|
||
Double Excitation Contribution : 6.0773 %
|
||
|
||
||T1||/||T2|| : 3.9312
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.670790 |
|
||
| 3 6 | 1 1 | 30 | | 0.670775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.117730 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.117732 |
|
||
| 6 4 1 2 | 1 1 3 1 | 15 22 | 5571 | 0.062151 |
|
||
| 7 1 1 2 | 1 4 3 1 | 15 25 | 10399 | -0.062153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.193827
|
||
|
||
Printed all double excitations greater than 0.049305
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34965
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2258645627 6.1460873938
|
||
2 0.6231710059 16.9573456708
|
||
3 0.9760196237 26.5588449763
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -199.035009447934044
|
||
@@ 8 2 -198.637703004661688
|
||
@@ 8 3 -198.284854386911547
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1461 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1427 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0555 % / 99.8018 %
|
||
|
||
||T1||/||T2|| : 0.0378
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.020185 |
|
||
| 3 6 | 1 1 | 30 | | -0.020185 |
|
||
| 6 3 | 1 1 | 17 | | 0.014806 |
|
||
| 7 2 | 1 1 | 10 | | 0.014806 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.701325 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.701325 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.007555
|
||
|
||
|
||
Printed all double excitations greater than 0.199857
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0936 % / 99.3064 %
|
||
|
||
||T1||/||T2|| : 0.0777
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.043589 |
|
||
| 3 6 | 1 1 | 30 | | -0.043589 |
|
||
| 6 3 | 1 1 | 17 | | 0.030488 |
|
||
| 7 2 | 1 1 | 10 | | -0.030488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.674092 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.674092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
|
||
Printed all single excitations greater than 0.015493
|
||
|
||
|
||
Printed all double excitations greater than 0.199399
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1511 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2769 % / 1.5720 %
|
||
|
||
||T1||/||T2|| : 7.2860
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.673157 |
|
||
| 3 6 | 1 1 | 30 | | 0.673157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.057010 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.057010 |
|
||
| 6 4 1 2 | 1 1 3 1 | 15 22 | (-) 5571 | 0.037572 |
|
||
| 7 1 1 2 | 1 4 3 1 | 15 25 | (-) 10399 | 0.037572 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
|
||
Printed all single excitations greater than 0.198142
|
||
|
||
|
||
Printed all double excitations greater than 0.027195
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 95
|
||
Number of t2 amplitudes : 20492
|
||
Total number of amplitudes in ccsd : 20587
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -199.2608740105880258
|
||
Iter. 1: Coupled cluster CC3 energy : -199.2943831903908745
|
||
Iter. 2: Coupled cluster CC3 energy : -199.2896606215598752
|
||
Iter. 3: Coupled cluster CC3 energy : -199.2955866164042789
|
||
Iter. 4: Coupled cluster CC3 energy : -199.2960906303694628
|
||
Iter. 5: Coupled cluster CC3 energy : -199.2959841455545131
|
||
Iter. 6: Coupled cluster CC3 energy : -199.2960701716908432
|
||
Iter. 7: Coupled cluster CC3 energy : -199.2960267357259738
|
||
Iter. 8: Coupled cluster CC3 energy : -199.2960361150807387
|
||
Iter. 9: Coupled cluster CC3 energy : -199.2960437989318336
|
||
Iter. 10: Coupled cluster CC3 energy : -199.2960422984250783
|
||
Iter. 11: Coupled cluster CC3 energy : -199.2960460920693322
|
||
Iter. 12: Coupled cluster CC3 energy : -199.2960462095993250
|
||
Iter. 13: Coupled cluster CC3 energy : -199.2960472639145166
|
||
Iter. 14: Coupled cluster CC3 energy : -199.2960453731566872
|
||
Iter. 15: Coupled cluster CC3 energy : -199.2960458120565193
|
||
Iter. 16: Coupled cluster CC3 energy : -199.2960461488476653
|
||
Iter. 17: Coupled cluster CC3 energy : -199.2960463153853254
|
||
Iter. 18: Coupled cluster CC3 energy : -199.2960462990699568
|
||
Iter. 19: Coupled cluster CC3 energy : -199.2960463529045114
|
||
Iter. 20: Coupled cluster CC3 energy : -199.2960463545556422
|
||
|
||
CC3 energy converged to within 0.10D-07 is -199.296046354556
|
||
Final 2-norm of the CC vector function: 2.30254898D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6461742842
|
||
|
||
Total RSTAR energy: -199.2608740106
|
||
|
||
Total CC3 energy: -199.2960463546
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 20587
|
||
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= 0.765386
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0863395121 2.3494176372
|
||
2 0.4572247930 12.4417195128
|
||
3 0.5771902618 15.7061459771
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -199.209706842421554
|
||
@@ 1 2 -198.838821561548258
|
||
@@ 1 3 -198.718856092717687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.3494 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0480 %
|
||
|
||
Double Excitation Contribution : 99.9520 %
|
||
|
||
||T1||/||T2|| : 0.0219
|
||
|
||
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 | 40 | | 0.008654 |
|
||
| 3 3 | 1 1 | 47 | | 0.008654 |
|
||
| 5 5 | 1 2 | 68 | | 0.008105 |
|
||
| 6 6 | 1 1 | 82 | | -0.009543 |
|
||
| 7 7 | 1 1 | 89 | | -0.009543 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.539298 |
|
||
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.539298 |
|
||
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.441008 |
|
||
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.441008 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
Printed all single excitations greater than 0.004380
|
||
|
||
Printed all double excitations greater than 0.199952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.8804 %
|
||
|
||
Double Excitation Contribution : 94.1196 %
|
||
|
||
||T1||/||T2|| : 0.2500
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.058187 |
|
||
| 1 1 | 2 3 | 28 | | -0.147108 |
|
||
| 1 1 | 3 3 | 29 | | -0.060401 |
|
||
| 5 5 | 1 2 | 68 | | -0.166997 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.202602 |
|
||
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.202602 |
|
||
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.801285 |
|
||
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.275368 |
|
||
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.275368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
Printed all single excitations greater than 0.048499
|
||
|
||
Printed all double excitations greater than 0.194030
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7061 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0986 %
|
||
|
||
Double Excitation Contribution : 97.9014 %
|
||
|
||
||T1||/||T2|| : 0.1464
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | -0.052527 |
|
||
| 1 1 | 2 3 | 28 | | 0.117722 |
|
||
| 1 1 | 3 3 | 29 | | 0.043269 |
|
||
| 5 5 | 1 2 | 68 | | 0.038066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.339219 |
|
||
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.339219 |
|
||
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.587907 |
|
||
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.393603 |
|
||
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.393603 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9516
|
||
|
||
Printed all single excitations greater than 0.028973
|
||
|
||
Printed all double excitations greater than 0.197890
|
||
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= 0.577190
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.091802 2.498069
|
||
2 0.465112 12.656335
|
||
3 0.587345 15.982484
|
||
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= 0.587345
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.091521 2.490403
|
||
2 0.464720 12.645675
|
||
3 0.586826 15.968346
|
||
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= 0.586826
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.091535 2.490793
|
||
2 0.464738 12.646173
|
||
3 0.586850 15.969006
|
||
|
||
Converged root to diff. -0.000024 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.709196176517906
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4908 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0493 %
|
||
|
||
Double Excitation Contribution : 99.9507 %
|
||
|
||
||T1||/||T2|| : 0.0222
|
||
|
||
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 | 40 | | 0.008845 |
|
||
| 3 3 | 1 1 | 47 | | 0.008845 |
|
||
| 5 5 | 1 2 | 68 | | 0.008141 |
|
||
| 6 6 | 1 1 | 82 | | -0.009690 |
|
||
| 7 7 | 1 1 | 89 | | -0.009690 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.538615 |
|
||
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.538615 |
|
||
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.441728 |
|
||
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.441728 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.004439
|
||
|
||
Printed all double excitations greater than 0.199951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6462 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.1474 %
|
||
|
||
Double Excitation Contribution : 93.8526 %
|
||
|
||
||T1||/||T2|| : 0.2559
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.059740 |
|
||
| 1 1 | 2 3 | 28 | | -0.151678 |
|
||
| 1 1 | 3 3 | 29 | | -0.061865 |
|
||
| 5 5 | 1 2 | 68 | | -0.169800 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.815382 |
|
||
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.260245 |
|
||
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.260245 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9271
|
||
|
||
Printed all single excitations greater than 0.049588
|
||
|
||
Printed all double excitations greater than 0.193755
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9180 %
|
||
|
||
Double Excitation Contribution : 98.0820 %
|
||
|
||
||T1||/||T2|| : 0.1398
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | -0.051279 |
|
||
| 1 1 | 2 3 | 28 | | 0.113317 |
|
||
| 1 1 | 3 3 | 29 | | 0.041258 |
|
||
| 5 5 | 1 2 | 68 | | 0.031054 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.347653 |
|
||
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.347653 |
|
||
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.561646 |
|
||
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.403966 |
|
||
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.403966 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9496
|
||
|
||
Printed all single excitations greater than 0.027698
|
||
|
||
Printed all double excitations greater than 0.198073
|
||
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= 0.464738
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.094845 2.580866
|
||
2 0.469256 12.769117
|
||
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= 0.469256
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.094727 2.577650
|
||
2 0.469095 12.764732
|
||
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= 0.469095
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.094731 2.577764
|
||
2 0.469100 12.764863
|
||
|
||
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.826946241693150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5778 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0501 %
|
||
|
||
Double Excitation Contribution : 99.9499 %
|
||
|
||
||T1||/||T2|| : 0.0224
|
||
|
||
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 | 40 | | 0.008962 |
|
||
| 3 3 | 1 1 | 47 | | 0.008962 |
|
||
| 5 5 | 1 2 | 68 | | 0.008165 |
|
||
| 6 6 | 1 1 | 82 | | -0.009787 |
|
||
| 7 7 | 1 1 | 89 | | -0.009787 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.538231 |
|
||
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.538231 |
|
||
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.442129 |
|
||
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.442129 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.004477
|
||
|
||
Printed all double excitations greater than 0.199950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.2984 %
|
||
|
||
Double Excitation Contribution : 93.7016 %
|
||
|
||
||T1||/||T2|| : 0.2593
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.060606 |
|
||
| 1 1 | 2 3 | 28 | | -0.154249 |
|
||
| 1 1 | 3 3 | 29 | | -0.062671 |
|
||
| 5 5 | 1 2 | 68 | | -0.171329 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.822830 |
|
||
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.251735 |
|
||
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.251766 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9298
|
||
|
||
Printed all single excitations greater than 0.050193
|
||
|
||
Printed all double excitations greater than 0.193599
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.094731
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.103881 2.826755
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.103881
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.103673 2.821099
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.103673
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.103678 2.821226
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -199.192368204314675
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0523 %
|
||
|
||
Double Excitation Contribution : 99.9477 %
|
||
|
||
||T1||/||T2|| : 0.0229
|
||
|
||
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 | 40 | | 0.009253 |
|
||
| 3 3 | 1 1 | 47 | | 0.009253 |
|
||
| 5 5 | 1 2 | 68 | | 0.008265 |
|
||
| 6 6 | 1 1 | 82 | | -0.010017 |
|
||
| 7 7 | 1 1 | 89 | | -0.010017 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.537289 |
|
||
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.537289 |
|
||
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.443103 |
|
||
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.443103 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.004572
|
||
|
||
Printed all double excitations greater than 0.199948
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 41079
|
||
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= 0.994905
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8009612676 21.7952647888
|
||
2 0.9505109309 25.8647181357
|
||
3 0.9649478799 26.2575675018
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.495085086996681
|
||
@@ 1 2 -198.345535423686243
|
||
@@ 1 3 -198.331098474682506
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3266 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1700 % / 5.5034 %
|
||
|
||
||T1||/||T2|| : 4.0775
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 68 | | 0.954397 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.195792 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.194244
|
||
|
||
|
||
Printed all double excitations greater than 0.047638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8647 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0191 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4318 % / 4.5491 %
|
||
|
||
||T1||/||T2|| : 4.3677
|
||
|
||
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 | 40 | | 0.598772 |
|
||
| 3 3 | 1 1 | 47 | | 0.598772 |
|
||
| 6 6 | 1 1 | 82 | | 0.310307 |
|
||
| 7 7 | 1 1 | 89 | | 0.310307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.110623 |
|
||
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.110623 |
|
||
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.057059 |
|
||
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.057059 |
|
||
| 5 6 2 1 | 1 1 1 3 | 22 15 | (-) 15100 | 0.059430 |
|
||
| 5 7 3 1 | 1 1 1 3 | 25 15 | (-) 17515 | 0.059430 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
|
||
Printed all single excitations greater than 0.194956
|
||
|
||
|
||
Printed all double excitations greater than 0.044636
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2576 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.8030 %
|
||
|
||
Double Excitation Contribution (+/-): 34.1845 % / 62.0124 %
|
||
|
||
||T1||/||T2|| : 0.1988
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | -0.186307 |
|
||
| 5 5 | 1 2 | 68 | | 0.049325 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 2 | 1 1 1 1 | 52 22 | (+) 5908 | -0.406779 |
|
||
| 5 1 6 2 | 1 1 1 1 | 52 22 | (-) 5908 | 0.355619 |
|
||
| 5 1 7 3 | 1 1 1 1 | 55 25 | (+) 8416 | -0.406783 |
|
||
| 5 1 7 3 | 1 1 1 1 | 55 25 | (-) 8416 | 0.355622 |
|
||
| 1 5 6 2 | 1 1 1 1 | 53 22 | (-) 16254 | 0.385392 |
|
||
| 1 5 7 3 | 1 1 1 1 | 56 25 | (-) 18765 | 0.385395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9582
|
||
|
||
|
||
Printed all single excitations greater than 0.039003
|
||
|
||
|
||
Printed all double excitations greater than 0.196160
|
||
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= 0.964948
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.801174 21.801052
|
||
2 0.950628 25.867896
|
||
3 0.966060 26.287817
|
||
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= 0.966060
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.801172 21.800990
|
||
2 0.950628 25.867910
|
||
3 0.966020 26.286730
|
||
|
||
Converged root to diff. 0.000040 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.330026757780530
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3459 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1696 % / 5.4845 %
|
||
|
||
||T1||/||T2|| : 4.0849
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 68 | | 0.954451 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.195444 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.194264
|
||
|
||
|
||
Printed all double excitations greater than 0.047557
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0735 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4295 % / 4.4970 %
|
||
|
||
||T1||/||T2|| : 4.3930
|
||
|
||
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 | 40 | | 0.598978 |
|
||
| 3 3 | 1 1 | 47 | | 0.598978 |
|
||
| 6 6 | 1 1 | 82 | | 0.310382 |
|
||
| 7 7 | 1 1 | 89 | | 0.310382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.109865 |
|
||
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.109865 |
|
||
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.056941 |
|
||
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.056941 |
|
||
| 5 6 2 1 | 1 1 1 3 | 22 15 | (-) 15100 | 0.059086 |
|
||
| 5 7 3 1 | 1 1 1 3 | 25 15 | (-) 17515 | 0.059086 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.195011
|
||
|
||
|
||
Printed all double excitations greater than 0.044392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.9747 %
|
||
|
||
Double Excitation Contribution (+/-): 34.0583 % / 61.9669 %
|
||
|
||
||T1||/||T2|| : 0.2035
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | -0.191106 |
|
||
| 5 5 | 1 2 | 68 | | 0.048145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 2 | 1 1 1 1 | 52 22 | (+) 5908 | -0.405989 |
|
||
| 5 1 6 2 | 1 1 1 1 | 52 22 | (-) 5908 | 0.355396 |
|
||
| 5 1 7 3 | 1 1 1 1 | 55 25 | (+) 8416 | -0.405993 |
|
||
| 5 1 7 3 | 1 1 1 1 | 55 25 | (-) 8416 | 0.355400 |
|
||
| 1 5 6 2 | 1 1 1 1 | 53 22 | (-) 16254 | 0.385426 |
|
||
| 1 5 7 3 | 1 1 1 1 | 56 25 | (-) 18765 | 0.385431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9582
|
||
|
||
|
||
Printed all single excitations greater than 0.039873
|
||
|
||
|
||
Printed all double excitations greater than 0.195985
|
||
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= 0.950628
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.801274 21.803775
|
||
2 0.950686 25.869481
|
||
|
||
Converged root to diff. -0.000058 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.345360407058450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8038 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3552 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1694 % / 5.4754 %
|
||
|
||
||T1||/||T2|| : 4.0885
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 68 | | 0.954485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.195269 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.194273
|
||
|
||
|
||
Printed all double excitations greater than 0.047518
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0974 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4280 % / 4.4746 %
|
||
|
||
||T1||/||T2|| : 4.4042
|
||
|
||
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 | 40 | | 0.599057 |
|
||
| 3 3 | 1 1 | 47 | | 0.599057 |
|
||
| 6 6 | 1 1 | 82 | | 0.310446 |
|
||
| 7 7 | 1 1 | 89 | | 0.310446 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.109544 |
|
||
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.109544 |
|
||
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.056857 |
|
||
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.056857 |
|
||
| 5 6 2 1 | 1 1 1 3 | 22 15 | (-) 15100 | 0.058947 |
|
||
| 5 7 3 1 | 1 1 1 3 | 25 15 | (-) 17515 | 0.058947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.195036
|
||
|
||
|
||
Printed all double excitations greater than 0.044284
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.801274
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.802285 21.831292
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.802285
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.802283 21.831242
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.493762948440235
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4476 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1675 % / 5.3849 %
|
||
|
||
||T1||/||T2|| : 4.1243
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 68 | | 0.954754 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.193512 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.194368
|
||
|
||
|
||
Printed all double excitations greater than 0.047127
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
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= 0.936353
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0349637773 0.9514127765
|
||
2 0.4569074745 12.4330848367
|
||
3 0.9091622999 24.7395646510
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.261082577295667
|
||
@@ 2 2 -198.839138880066457
|
||
@@ 2 3 -198.386884054685396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.9514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.0346 %
|
||
|
||
Double Excitation Contribution : 27.9654 %
|
||
|
||
||T1||/||T2|| : 1.6049
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.845441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.507214 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.169746
|
||
|
||
Printed all double excitations greater than 0.105765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.0549 %
|
||
|
||
Double Excitation Contribution : 75.9451 %
|
||
|
||
||T1||/||T2|| : 0.5628
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 23 | | -0.100187 |
|
||
| 5 6 | 1 1 | 52 | | 0.474934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.838571 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.098092
|
||
|
||
Printed all double excitations greater than 0.174293
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7396 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.0876 %
|
||
|
||
Double Excitation Contribution : 71.9124 %
|
||
|
||
||T1||/||T2|| : 0.6250
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.515981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.605588 |
|
||
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | 0.524218 |
|
||
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.171857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.105996
|
||
|
||
Printed all double excitations greater than 0.169602
|
||
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= 0.909162
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.035206 0.958003
|
||
2 0.458020 12.463355
|
||
3 0.909810 24.757196
|
||
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= 0.909810
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.035200 0.957845
|
||
2 0.457993 12.462620
|
||
3 0.909797 24.756845
|
||
|
||
Converged root to diff. 0.000013 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.386249027103332
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.9578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.1224 %
|
||
|
||
Double Excitation Contribution : 27.8776 %
|
||
|
||
||T1||/||T2|| : 1.6084
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.845959 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.506366 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.169850
|
||
|
||
Printed all double excitations greater than 0.105599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4626 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.0087 %
|
||
|
||
Double Excitation Contribution : 75.9913 %
|
||
|
||
||T1||/||T2|| : 0.5621
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 23 | | -0.100425 |
|
||
| 5 6 | 1 1 | 52 | | 0.474368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.838702 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.097997
|
||
|
||
Printed all double excitations greater than 0.174346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7568 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 29.0449 %
|
||
|
||
Double Excitation Contribution : 70.9551 %
|
||
|
||
||T1||/||T2|| : 0.6398
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.524693 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.600374 |
|
||
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | 0.520086 |
|
||
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.173300 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
Printed all single excitations greater than 0.107787
|
||
|
||
Printed all double excitations greater than 0.168470
|
||
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= 0.457993
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.038786 1.055434
|
||
2 0.473599 12.887297
|
||
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= 0.473599
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.038674 1.052365
|
||
2 0.473135 12.874659
|
||
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= 0.473135
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.038677 1.052456
|
||
2 0.473149 12.875046
|
||
|
||
Converged root to diff. -0.000014 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.822897098079409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.0525 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.3248 %
|
||
|
||
Double Excitation Contribution : 26.6752 %
|
||
|
||
||T1||/||T2|| : 1.6580
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.853013 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.494580 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.171260
|
||
|
||
Printed all double excitations greater than 0.103296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8750 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 23.3412 %
|
||
|
||
Double Excitation Contribution : 76.6588 %
|
||
|
||
||T1||/||T2|| : 0.5518
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 23 | | -0.103580 |
|
||
| 5 6 | 1 1 | 52 | | 0.466199 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.840864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.096625
|
||
|
||
Printed all double excitations greater than 0.175110
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.038677
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.041524 1.129916
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.041524
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.041507 1.129456
|
||
|
||
Converged root to diff. 0.000017 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -199.254539620444490
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.1295 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 74.2139 %
|
||
|
||
Double Excitation Contribution : 25.7861 %
|
||
|
||
||T1||/||T2|| : 1.6965
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.858190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.485676 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.172295
|
||
|
||
Printed all double excitations greater than 0.101560
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
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= 0.890078
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0205724098 0.5598037486
|
||
2 0.3724174467 10.1339942290
|
||
3 0.8761361575 23.8408776019
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.275473944705709
|
||
@@ 2 2 -198.923628907841078
|
||
@@ 2 3 -198.419910197057021
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.5598 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4582 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1156 % / 6.4262 %
|
||
|
||
||T1||/||T2|| : 3.7797
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.961403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.238713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.193348
|
||
|
||
|
||
Printed all double excitations greater than 0.051154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 45.0124 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7756 % / 53.2120 %
|
||
|
||
||T1||/||T2|| : 0.9048
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 23 | | -0.165320 |
|
||
| 5 6 | 1 1 | 52 | | 0.640200 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.705520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
|
||
Printed all single excitations greater than 0.134183
|
||
|
||
|
||
Printed all double excitations greater than 0.148307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0171 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3190 % / 8.6639 %
|
||
|
||
||T1||/||T2|| : 3.1831
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.823293 |
|
||
| 5 6 | 2 1 | 53 | | 0.472317 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 6 3 2 | 17 73 | (-) 4913 | 0.142310 |
|
||
| 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.156622 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.093286 |
|
||
| 1 5 6 1 | 7 2 1 3 | 59 30 | (-) 11415 | -0.110003 |
|
||
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.092943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.190806
|
||
|
||
|
||
Printed all double excitations greater than 0.059943
|
||
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= 0.876136
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.020664 0.562300
|
||
2 0.373021 10.150428
|
||
3 0.876261 23.844272
|
||
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= 0.876261
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.020664 0.562287
|
||
2 0.373016 10.150288
|
||
3 0.876261 23.844271
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.419785480452560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.5623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4727 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1156 % / 6.4117 %
|
||
|
||
||T1||/||T2|| : 3.7842
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.961478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.238420 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.193363
|
||
|
||
|
||
Printed all double excitations greater than 0.051097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1503 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 44.9833 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7773 % / 53.2394 %
|
||
|
||
||T1||/||T2|| : 0.9042
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 23 | | -0.165571 |
|
||
| 5 6 | 1 1 | 52 | | 0.639882 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.705650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
|
||
Printed all single excitations greater than 0.134139
|
||
|
||
|
||
Printed all double excitations greater than 0.148346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1267 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3170 % / 8.5563 %
|
||
|
||
||T1||/||T2|| : 3.2046
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.823571 |
|
||
| 5 6 | 2 1 | 53 | | 0.472986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 6 3 2 | 17 73 | (-) 4913 | 0.140232 |
|
||
| 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.156209 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.093150 |
|
||
| 1 5 6 1 | 7 2 1 3 | 59 30 | (-) 11415 | -0.108726 |
|
||
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.092775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.190921
|
||
|
||
|
||
Printed all double excitations greater than 0.059576
|
||
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= 0.373016
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.023620 0.642724
|
||
2 0.391270 10.646993
|
||
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= 0.391270
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.023522 0.640076
|
||
2 0.390707 10.631668
|
||
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= 0.390707
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.023524 0.640128
|
||
2 0.390723 10.632120
|
||
|
||
Converged root to diff. -0.000017 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.905323105377050
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.6401 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8802 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1161 % / 6.0037 %
|
||
|
||
||T1||/||T2|| : 3.9167
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.963591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.230055 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.193784
|
||
|
||
|
||
Printed all double excitations greater than 0.049477
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 44.0693 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8143 % / 54.1164 %
|
||
|
||
||T1||/||T2|| : 0.8877
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 23 | | -0.172917 |
|
||
| 5 6 | 1 1 | 52 | | 0.629869 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.709966 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
|
||
Printed all single excitations greater than 0.132769
|
||
|
||
|
||
Printed all double excitations greater than 0.149574
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.023524
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.025336 0.689431
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.025336
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.025335 0.689395
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -199.270711539057203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.6894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1021 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1164 % / 5.7815 %
|
||
|
||
||T1||/||T2|| : 3.9944
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.964736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.225365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.194012
|
||
|
||
|
||
Printed all double excitations greater than 0.048571
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
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= 0.936353
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0349637773 0.9514127765
|
||
2 0.4569074745 12.4330848367
|
||
3 0.9091622999 24.7395646510
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.261082577295667
|
||
@@ 3 2 -198.839138880066457
|
||
@@ 3 3 -198.386884054685396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.9514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.0346 %
|
||
|
||
Double Excitation Contribution : 27.9654 %
|
||
|
||
||T1||/||T2|| : 1.6049
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.845441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.507214 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.169746
|
||
|
||
Printed all double excitations greater than 0.105765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.0549 %
|
||
|
||
Double Excitation Contribution : 75.9451 %
|
||
|
||
||T1||/||T2|| : 0.5628
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 26 | | -0.100187 |
|
||
| 5 7 | 1 1 | 55 | | 0.474934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.838571 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.098092
|
||
|
||
Printed all double excitations greater than 0.174293
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7396 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.0876 %
|
||
|
||
Double Excitation Contribution : 71.9124 %
|
||
|
||
||T1||/||T2|| : 0.6250
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.515981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.605588 |
|
||
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | 0.524218 |
|
||
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.171857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.105996
|
||
|
||
Printed all double excitations greater than 0.169602
|
||
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= 0.909162
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.035206 0.958003
|
||
2 0.458020 12.463355
|
||
3 0.909810 24.757196
|
||
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= 0.909810
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.035200 0.957845
|
||
2 0.457993 12.462620
|
||
3 0.909797 24.756845
|
||
|
||
Converged root to diff. 0.000013 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.386249027103332
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.9578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.1224 %
|
||
|
||
Double Excitation Contribution : 27.8776 %
|
||
|
||
||T1||/||T2|| : 1.6084
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.845959 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.506366 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.169850
|
||
|
||
Printed all double excitations greater than 0.105599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4626 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.0087 %
|
||
|
||
Double Excitation Contribution : 75.9913 %
|
||
|
||
||T1||/||T2|| : 0.5621
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 26 | | -0.100425 |
|
||
| 5 7 | 1 1 | 55 | | 0.474368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.838702 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.097997
|
||
|
||
Printed all double excitations greater than 0.174346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7568 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 29.0449 %
|
||
|
||
Double Excitation Contribution : 70.9551 %
|
||
|
||
||T1||/||T2|| : 0.6398
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.524693 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.600374 |
|
||
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | 0.520086 |
|
||
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.173300 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
Printed all single excitations greater than 0.107787
|
||
|
||
Printed all double excitations greater than 0.168470
|
||
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= 0.457993
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.038786 1.055434
|
||
2 0.473599 12.887297
|
||
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= 0.473599
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.038674 1.052365
|
||
2 0.473135 12.874659
|
||
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= 0.473135
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.038677 1.052456
|
||
2 0.473149 12.875046
|
||
|
||
Converged root to diff. -0.000014 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.822897098079409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.0525 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.3248 %
|
||
|
||
Double Excitation Contribution : 26.6752 %
|
||
|
||
||T1||/||T2|| : 1.6580
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.853013 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.494580 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.171260
|
||
|
||
Printed all double excitations greater than 0.103296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8750 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 23.3412 %
|
||
|
||
Double Excitation Contribution : 76.6588 %
|
||
|
||
||T1||/||T2|| : 0.5518
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 26 | | -0.103580 |
|
||
| 5 7 | 1 1 | 55 | | 0.466199 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.840864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.096625
|
||
|
||
Printed all double excitations greater than 0.175110
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.038677
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.041524 1.129916
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.041524
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.041507 1.129456
|
||
|
||
Converged root to diff. 0.000017 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -199.254539620444490
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.1295 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 74.2139 %
|
||
|
||
Double Excitation Contribution : 25.7861 %
|
||
|
||
||T1||/||T2|| : 1.6965
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.858190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.485676 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.172295
|
||
|
||
Printed all double excitations greater than 0.101560
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
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= 0.890078
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0205724098 0.5598037486
|
||
2 0.3724174467 10.1339942290
|
||
3 0.8761361575 23.8408776019
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.275473944705709
|
||
@@ 3 2 -198.923628907841078
|
||
@@ 3 3 -198.419910197057021
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.5598 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4582 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1156 % / 6.4262 %
|
||
|
||
||T1||/||T2|| : 3.7797
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.961403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.238713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.193348
|
||
|
||
|
||
Printed all double excitations greater than 0.051154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 45.0124 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7756 % / 53.2120 %
|
||
|
||
||T1||/||T2|| : 0.9048
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 26 | | -0.165320 |
|
||
| 5 7 | 1 1 | 55 | | 0.640200 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.705520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
|
||
Printed all single excitations greater than 0.134183
|
||
|
||
|
||
Printed all double excitations greater than 0.148307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0171 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3190 % / 8.6639 %
|
||
|
||
||T1||/||T2|| : 3.1831
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.823293 |
|
||
| 5 7 | 2 1 | 56 | | 0.472317 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 6 10 1 2 | 30 77 | (-) 5198 | 0.142310 |
|
||
| 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.156622 |
|
||
| 7 5 1 1 | 7 7 1 3 | 7 35 | (-) 11703 | -0.110003 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.093286 |
|
||
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.092943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.190806
|
||
|
||
|
||
Printed all double excitations greater than 0.059943
|
||
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= 0.876136
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.020664 0.562300
|
||
2 0.373021 10.150428
|
||
3 0.876261 23.844272
|
||
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= 0.876261
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.020664 0.562287
|
||
2 0.373016 10.150288
|
||
3 0.876261 23.844271
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.419785480452560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.5623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4727 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1156 % / 6.4117 %
|
||
|
||
||T1||/||T2|| : 3.7842
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.961478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.238420 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.193363
|
||
|
||
|
||
Printed all double excitations greater than 0.051097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1503 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 44.9833 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7773 % / 53.2394 %
|
||
|
||
||T1||/||T2|| : 0.9042
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 26 | | -0.165571 |
|
||
| 5 7 | 1 1 | 55 | | 0.639882 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.705650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
|
||
Printed all single excitations greater than 0.134139
|
||
|
||
|
||
Printed all double excitations greater than 0.148346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1267 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3170 % / 8.5563 %
|
||
|
||
||T1||/||T2|| : 3.2046
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.823571 |
|
||
| 5 7 | 2 1 | 56 | | 0.472986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 6 10 1 2 | 30 77 | (-) 5198 | 0.140232 |
|
||
| 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.156209 |
|
||
| 7 5 1 1 | 7 7 1 3 | 7 35 | (-) 11703 | -0.108726 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.093150 |
|
||
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.092775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.190921
|
||
|
||
|
||
Printed all double excitations greater than 0.059576
|
||
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= 0.373016
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.023620 0.642724
|
||
2 0.391270 10.646993
|
||
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= 0.391270
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.023522 0.640076
|
||
2 0.390707 10.631668
|
||
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= 0.390707
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.023524 0.640128
|
||
2 0.390723 10.632120
|
||
|
||
Converged root to diff. -0.000017 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.905323105377079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.6401 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8802 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1161 % / 6.0037 %
|
||
|
||
||T1||/||T2|| : 3.9167
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.963591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.230055 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.193784
|
||
|
||
|
||
Printed all double excitations greater than 0.049477
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 44.0693 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8143 % / 54.1164 %
|
||
|
||
||T1||/||T2|| : 0.8877
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 26 | | -0.172917 |
|
||
| 5 7 | 1 1 | 55 | | 0.629869 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.709966 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
|
||
Printed all single excitations greater than 0.132769
|
||
|
||
|
||
Printed all double excitations greater than 0.149574
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.023524
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.025336 0.689431
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.025336
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.025335 0.689395
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -199.270711539057203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.6894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1021 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1164 % / 5.7815 %
|
||
|
||
||T1||/||T2|| : 3.9944
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.964736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.225365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.194012
|
||
|
||
|
||
Printed all double excitations greater than 0.048571
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 17504
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.037428
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0744693727 2.0264147123
|
||
2 0.4409632496 11.9992204071
|
||
3 0.9738200169 26.4989906318
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -199.221576981860039
|
||
@@ 4 2 -198.855083104963882
|
||
@@ 4 3 -198.322226337632486
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.0264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0191 %
|
||
|
||
Double Excitation Contribution : 99.9809 %
|
||
|
||
||T1||/||T2|| : 0.0138
|
||
|
||
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 | 17 | | -0.005893 |
|
||
| 3 2 | 1 1 | 10 | | -0.005893 |
|
||
| 6 7 | 1 1 | 37 | | 0.006405 |
|
||
| 6 7 | 4 1 | 40 | | -0.003027 |
|
||
| 7 6 | 1 1 | 30 | | 0.006405 |
|
||
| 7 6 | 4 1 | 33 | | -0.003027 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.787751 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.603488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.002761
|
||
|
||
Printed all double excitations greater than 0.199981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9992 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0333 %
|
||
|
||
Double Excitation Contribution : 99.9667 %
|
||
|
||
||T1||/||T2|| : 0.0182
|
||
|
||
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 | 17 | | -0.009653 |
|
||
| 3 2 | 1 1 | 10 | | -0.009653 |
|
||
| 6 7 | 1 1 | 37 | | -0.006631 |
|
||
| 7 6 | 1 1 | 30 | | -0.006631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.596722 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.779409 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
Printed all single excitations greater than 0.003649
|
||
|
||
Printed all double excitations greater than 0.199967
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1838 %
|
||
|
||
Double Excitation Contribution : 99.8162 %
|
||
|
||
||T1||/||T2|| : 0.0429
|
||
|
||
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 | 17 | | 0.028912 |
|
||
| 3 2 | 1 1 | 10 | | -0.028912 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 6 2 | 1 4 1 1 | 52 25 | 1684 | 0.478646 |
|
||
| 4 5 2 6 | 1 4 1 1 | 22 55 | 3694 | -0.478646 |
|
||
| 4 5 6 2 | 1 4 1 1 | 53 25 | 10394 | 0.499687 |
|
||
| 8 1 2 6 | 1 4 1 1 | 22 56 | 12471 | -0.499687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.008574
|
||
|
||
Printed all double excitations greater than 0.199816
|
||
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= 0.973820
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.076715 2.087512
|
||
2 0.447707 12.182717
|
||
3 0.976186 26.563359
|
||
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= 0.976186
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.076633 2.085281
|
||
2 0.447463 12.176100
|
||
3 0.976099 26.561006
|
||
|
||
Converged root to diff. 0.000086 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -198.319947312361847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.0853 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0193 %
|
||
|
||
Double Excitation Contribution : 99.9807 %
|
||
|
||
||T1||/||T2|| : 0.0139
|
||
|
||
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 | 17 | | -0.005948 |
|
||
| 3 2 | 1 1 | 10 | | -0.005948 |
|
||
| 6 7 | 1 1 | 37 | | 0.006459 |
|
||
| 6 7 | 4 1 | 40 | | -0.003025 |
|
||
| 7 6 | 1 1 | 30 | | 0.006459 |
|
||
| 7 6 | 4 1 | 33 | | -0.003025 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.786784 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.604705 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.002781
|
||
|
||
Printed all double excitations greater than 0.199981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0352 %
|
||
|
||
Double Excitation Contribution : 99.9648 %
|
||
|
||
||T1||/||T2|| : 0.0188
|
||
|
||
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 | 17 | | -0.009956 |
|
||
| 3 2 | 1 1 | 10 | | -0.009956 |
|
||
| 6 7 | 1 1 | 37 | | -0.006864 |
|
||
| 7 6 | 1 1 | 30 | | -0.006864 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.597503 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.778047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.003751
|
||
|
||
Printed all double excitations greater than 0.199965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2006 %
|
||
|
||
Double Excitation Contribution : 99.7994 %
|
||
|
||
||T1||/||T2|| : 0.0448
|
||
|
||
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 | 17 | | 0.030204 |
|
||
| 3 2 | 1 1 | 10 | | -0.030204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 6 2 | 1 4 1 1 | 52 25 | 1684 | 0.479077 |
|
||
| 4 5 2 6 | 1 4 1 1 | 22 55 | 3694 | -0.479077 |
|
||
| 4 5 6 2 | 1 4 1 1 | 53 25 | 10394 | 0.499108 |
|
||
| 8 1 2 6 | 1 4 1 1 | 22 56 | 12471 | -0.499108 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.008957
|
||
|
||
Printed all double excitations greater than 0.199799
|
||
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= 0.447463
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.092656 2.521290
|
||
2 0.491216 13.366667
|
||
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= 0.491216
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.091481 2.489319
|
||
2 0.488244 13.285783
|
||
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= 0.488244
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.091561 2.491512
|
||
2 0.488449 13.291362
|
||
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= 0.488449
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.091556 2.491360
|
||
2 0.488434 13.290974
|
||
|
||
Converged root to diff. 0.000014 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.807612048951626
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4914 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0212 %
|
||
|
||
Double Excitation Contribution : 99.9788 %
|
||
|
||
||T1||/||T2|| : 0.0146
|
||
|
||
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 | 17 | | -0.006337 |
|
||
| 3 2 | 1 1 | 10 | | -0.006337 |
|
||
| 6 7 | 1 1 | 37 | | 0.006795 |
|
||
| 6 7 | 4 1 | 40 | | -0.003021 |
|
||
| 7 6 | 1 1 | 30 | | 0.006795 |
|
||
| 7 6 | 4 1 | 33 | | -0.003021 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.781339 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.611444 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
Printed all single excitations greater than 0.002911
|
||
|
||
Printed all double excitations greater than 0.199979
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2910 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0484 %
|
||
|
||
Double Excitation Contribution : 99.9516 %
|
||
|
||
||T1||/||T2|| : 0.0220
|
||
|
||
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 | 17 | | -0.011871 |
|
||
| 3 2 | 1 1 | 10 | | -0.011871 |
|
||
| 6 7 | 1 1 | 37 | | -0.008334 |
|
||
| 7 6 | 1 1 | 30 | | -0.008334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.601411 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.770052 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.004399
|
||
|
||
Printed all double excitations greater than 0.199952
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.091556
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.101431 2.760080
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.101431
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.101205 2.753923
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.101205
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.101210 2.754065
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -199.194836319359098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0223 %
|
||
|
||
Double Excitation Contribution : 99.9777 %
|
||
|
||
||T1||/||T2|| : 0.0149
|
||
|
||
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 | 17 | | -0.006552 |
|
||
| 3 2 | 1 1 | 10 | | -0.006552 |
|
||
| 6 7 | 1 1 | 37 | | 0.006985 |
|
||
| 6 7 | 4 1 | 40 | | -0.003020 |
|
||
| 7 6 | 1 1 | 30 | | 0.006985 |
|
||
| 7 6 | 4 1 | 33 | | -0.003020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.778662 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.614700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
Printed all single excitations greater than 0.002985
|
||
|
||
Printed all double excitations greater than 0.199978
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34965
|
||
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
|
||
|
||
*** CCEQ_SOL-MAXIMUM NUMBER OF MICROITERATIONS 40 REACHED.
|
||
|
||
--- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
|
||
Date and time (Linux) : Wed Oct 9 11:59:54 2019
|
||
Host name : nazare070.cluster
|
||
|
||
Reason: *** CCEQ_SOL-MAX. MICROITERATIONS REACHED
|
||
|
||
Total CPU time used in DALTON: 4 hours 15 minutes 14 seconds
|
||
Total wall time used in DALTON: 49 minutes 27 seconds
|
||
|
||
|
||
QTRACE dump of internal trace stack
|
||
|
||
========================
|
||
level module
|
||
========================
|
||
6 CCEQ_SOL
|
||
5 CC_EXCI
|
||
4 CC_DRV
|
||
3 CC
|
||
2 DALTON
|
||
1 DALTON main
|
||
========================
|
||
|