8209 lines
332 KiB
Plaintext
8209 lines
332 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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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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|
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See the home page "http://daltonprogram.org" for further information.
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|
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If results obtained with this code are published,
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the appropriate citations would be both of:
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|
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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,
|
||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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||
P. Joergensen, J. Kauczor, S. Kirpekar,
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||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Anders Osted, Copenhagen University, Denmark (QM/MM)
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||
Martin J. Packer, University of Sheffield, UK (SOPPA)
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||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 15:32:51 2019
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Host name : nazare065.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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||
-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/ifort
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||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
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|
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|
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Content of the .dal input file
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||
----------------------------------
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**DALTON INPUT
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||
.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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||
.CC
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||
*CC INP
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||
.CC2
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||
.CCSD
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||
.CC3
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*CCEXCI
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||
.NCCEXCI
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3 3 3 3
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3 3 3 3
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**END OF DALTON INPUT
|
||
|
||
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Content of the .mol file
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||
----------------------------
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BASIS
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||
cc-pVDZ
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CO/Scan
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Dalton Run w/o symmetry
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AtomTypes=2 Charge=0 Cartesian
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Charge=5.0 Atoms=1
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||
B 0.0000000 0.0000000000 0.000
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Charge=9.0 Atoms=1
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||
F 0.00000000 0.0000000000 2.400
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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
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
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||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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||
--------------------------------------------------------------------------------
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|
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 5.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 5 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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Atomic type no. 2
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--------------------
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Nuclear charge: 9.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 9 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
|
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|
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|
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SYMADD: Requested addition of symmetry
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--------------------------------------
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|
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Symmetry test threshold: 5.00E-06
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|
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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|
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Symmetry class found: C(oo,v)
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Symmetry Independent Centres
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----------------------------
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9 : 0.00000000 0.00000000 0.88051817 Isotope 1
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5 : 0.00000000 0.00000000 -1.51948183 Isotope 1
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||
|
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The following elements were found: X Y
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|
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SYMGRP: Point group information
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||
-------------------------------
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@ Full point group is: C(oo,v)
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@ Represented as: C2v
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
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||
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* The point group was generated by:
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||
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Reflection in the yz-plane
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||
Reflection in the xz-plane
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||
|
||
* Group multiplication table
|
||
|
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| E C2z Oxz Oyz
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-----+--------------------
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E | E C2z Oxz Oyz
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C2z | C2z E Oyz Oxz
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||
Oxz | Oxz Oyz E C2z
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Oyz | Oyz Oxz C2z E
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||
|
||
* Character table
|
||
|
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| E C2z Oxz Oyz
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||
-----+--------------------
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A1 | 1 1 1 1
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B1 | 1 -1 1 -1
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B2 | 1 -1 -1 1
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A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
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||
-----+--------------------
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||
A1 | A1 B1 B2 A2
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||
B1 | B1 A1 A2 B2
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||
B2 | B2 A2 A1 B1
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||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
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||
---------------
|
||
|
||
B 11.009305
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||
F 18.998403
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||
|
||
Total mass: 30.007708 amu
|
||
Natural abundance: 80.100 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
B 1 5.0000 27 15 [9s4p1d|3s2p1d]
|
||
F 1 9.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 54 30
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.5194818345
|
||
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8805181655
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 B z 3
|
||
2 F z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 B x 1
|
||
4 F x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 B y 2
|
||
6 F y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
B F
|
||
------ ------
|
||
B : 0.000000
|
||
F : 1.270025 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
|
||
between atoms 2 and 1, "F " and "B ".
|
||
|
||
Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F B 1.270025
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 11.242656 0.000000 1.000000 0.000000
|
||
IC 11.242656 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 44951.92 MHz ( 1.499435 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 18.750000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 6 6 2
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 B s 1
|
||
2 B s 2
|
||
3 B s 3
|
||
4 B pz 6
|
||
5 B pz 9
|
||
6 B dxx 10
|
||
7 B dyy 13
|
||
8 B dzz 15
|
||
9 F s 16
|
||
10 F s 17
|
||
11 F s 18
|
||
12 F pz 21
|
||
13 F pz 24
|
||
14 F dxx 25
|
||
15 F dyy 28
|
||
16 F dzz 30
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
17 B px 4
|
||
18 B px 7
|
||
19 B dxz 12
|
||
20 F px 19
|
||
21 F px 22
|
||
22 F dxz 27
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
23 B py 5
|
||
24 B py 8
|
||
25 B dyz 14
|
||
26 F py 20
|
||
27 F py 23
|
||
28 F dyz 29
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
29 B dxy 11
|
||
30 F dxy 26
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 -0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z 0.32725432 0.83179745 2.77457765
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
|
||
HERMIT - Megabytes written: 0.330
|
||
|
||
Total CPU time used in HERMIT: 0.09 seconds
|
||
Total wall time used in HERMIT: 0.05 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 6 2 2 0
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-26.384734 -7.704324 -1.728805 -0.799965 -0.393984
|
||
-0.173288
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.769184 -0.270716
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.769184 -0.270716
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 15:32:51 2019
|
||
Host name : nazare065.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 30 | 16 6 6 2
|
||
@ Number of basis functions 30 | 16 6 6 2
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 5 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -123.955172853 1.50D+00 -1.24D+02 5 1 1 0
|
||
Virial theorem: -V/T = 1.998310
|
||
@ MULPOP B 0.30; F -0.30;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -124.096757324 3.29D-01 -1.42D-01 5 1 1 0
|
||
Virial theorem: -V/T = 2.000989
|
||
@ MULPOP B 0.11; F -0.11;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -124.107211577 1.05D-01 -1.05D-02 5 1 1 0
|
||
Virial theorem: -V/T = 1.999838
|
||
@ MULPOP B 0.12; F -0.12;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -124.108257102 4.29D-02 -1.05D-03 5 1 1 0
|
||
Virial theorem: -V/T = 2.001031
|
||
@ MULPOP B 0.10; F -0.10;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -124.108365742 1.24D-02 -1.09D-04 5 1 1 0
|
||
Virial theorem: -V/T = 2.000438
|
||
@ MULPOP B 0.11; F -0.11;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -124.108381774 1.89D-03 -1.60D-05 5 1 1 0
|
||
Virial theorem: -V/T = 2.000502
|
||
@ MULPOP B 0.11; F -0.11;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -124.108382162 1.92D-04 -3.87D-07 5 1 1 0
|
||
Virial theorem: -V/T = 2.000512
|
||
@ MULPOP B 0.11; F -0.11;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -124.108382169 2.97D-05 -7.17D-09 5 1 1 0
|
||
Virial theorem: -V/T = 2.000511
|
||
@ MULPOP B 0.11; F -0.11;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -124.108382169 3.18D-06 -1.29D-10 5 1 1 0
|
||
Virial theorem: -V/T = 2.000511
|
||
@ MULPOP B 0.11; F -0.11;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -124.108382169 3.98D-07 -1.48D-12 5 1 1 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -124.108382169174 3.98D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 14
|
||
Orbital occupations : 5 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -26.38146179 -7.72003314 -1.69981689 -0.85104483 -0.40343318
|
||
0.24089369 0.44959616 0.71569093 0.88099956 1.16645314
|
||
1.67691212 1.69346033 2.29389340 3.91603494 4.47912353
|
||
8.05543422
|
||
|
||
2 B1 -0.73944118 0.10351619 0.47341689 1.02990782 1.52657202
|
||
4.10044928
|
||
|
||
3 B2 -0.73944118 0.10351619 0.47341689 1.02990782 1.52657202
|
||
4.10044928
|
||
|
||
4 A2 0.88099956 3.91603494
|
||
|
||
E(LUMO) : 0.10351619 au (symmetry 3)
|
||
- E(HOMO) : -0.40343318 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.50694937 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.032 0.008
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -124.108382169174
|
||
@ Nuclear repulsion: 18.750000000000
|
||
@ Electronic energy: -142.858382169174
|
||
|
||
@ Final gradient norm: 0.000000398210
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 15:32:51 2019
|
||
Host name : nazare065.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 B :s 0.0003 1.0015 -0.0190 -0.0006 -0.0114 -0.0935 -0.5717
|
||
2 B :s 0.0009 0.0093 0.2010 -0.4913 0.7450 -0.2120 -2.5026
|
||
3 B :s -0.0001 -0.0019 -0.0934 0.2506 0.1853 0.9443 3.3756
|
||
4 B :pz 0.0007 0.0101 0.1873 -0.3496 -0.5318 0.1777 0.6867
|
||
5 B :pz 0.0000 -0.0050 -0.0879 0.2005 0.1201 1.0953 -0.7488
|
||
6 B :dxx -0.0000 -0.0016 -0.0122 0.0141 0.0093 -0.0212 -0.1806
|
||
7 B :dyy -0.0000 -0.0016 -0.0122 0.0141 0.0093 -0.0212 -0.1806
|
||
8 B :dzz 0.0001 0.0010 0.0244 -0.0389 -0.0330 0.0015 -0.1887
|
||
9 F :s 1.0006 0.0003 -0.0018 -0.0012 -0.0023 0.0347 0.0043
|
||
10 F :s 0.0041 0.0030 0.9406 0.2363 -0.0986 -0.1953 -0.0227
|
||
11 F :s -0.0025 -0.0083 -0.0802 0.1599 0.0009 -0.7758 -0.0606
|
||
12 F :pz -0.0012 -0.0024 -0.1177 0.8682 0.2229 0.0856 -0.0934
|
||
13 F :pz 0.0013 0.0046 0.0419 -0.0863 -0.0151 0.0871 0.0053
|
||
14 F :dxx -0.0006 0.0002 -0.0005 0.0016 0.0014 0.0173 0.0032
|
||
15 F :dyy -0.0006 0.0002 -0.0005 0.0016 0.0014 0.0173 0.0032
|
||
16 F :dzz -0.0006 0.0006 0.0097 -0.0171 -0.0041 0.0104 0.0053
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 B :s -0.2306 -0.0000 -0.5799 -0.0327 -0.2200 0.4262 0.0000
|
||
2 B :s -1.2017 -0.0000 -2.7641 -1.5473 0.4290 1.1696 0.0000
|
||
3 B :s 1.3577 0.0000 1.3755 -0.3846 1.0594 -0.4814 -0.0000
|
||
4 B :pz -1.2140 -0.0000 -1.9384 0.9382 -0.2886 1.6548 -0.0000
|
||
5 B :pz 1.2461 0.0000 0.9415 -0.2603 0.4489 -0.2247 0.0000
|
||
6 B :dxx -0.2140 0.4990 0.3629 0.4376 -0.5741 0.0689 0.0490
|
||
7 B :dyy -0.2140 -0.4990 0.3629 0.4376 -0.5741 0.0689 -0.0490
|
||
8 B :dzz 0.3303 -0.0000 -0.5100 1.1646 -0.1680 0.5449 -0.0000
|
||
9 F :s 0.0503 0.0000 0.0375 -0.0717 0.0921 0.7397 0.0000
|
||
10 F :s 0.2960 0.0000 0.4883 -0.3884 0.3759 2.8766 0.0000
|
||
11 F :s -0.6341 -0.0000 0.9277 -0.6199 -0.6978 -5.3194 -0.0000
|
||
12 F :pz -0.5761 -0.0000 0.1721 0.6891 1.1236 -0.0898 -0.0000
|
||
13 F :pz 0.1758 0.0000 -1.5186 -0.2374 -1.5575 1.2095 -0.0000
|
||
14 F :dxx 0.0199 0.0122 0.0260 -0.0067 0.0252 0.1029 -0.5012
|
||
15 F :dyy 0.0199 -0.0122 0.0260 -0.0067 0.0252 0.1029 0.5012
|
||
16 F :dzz -0.0087 -0.0000 -0.0227 -0.0460 0.0220 0.2440 -0.0000
|
||
|
||
Orbital 15
|
||
1 B :s -0.4371
|
||
2 B :s -1.8569
|
||
3 B :s 0.9909
|
||
4 B :pz -1.4763
|
||
5 B :pz 0.6503
|
||
6 B :dxx 0.1080
|
||
7 B :dyy 0.1080
|
||
8 B :dzz -0.2527
|
||
9 F :s -0.2835
|
||
10 F :s -1.1081
|
||
11 F :s 2.1906
|
||
12 F :pz 0.0870
|
||
13 F :pz -0.9524
|
||
14 F :dxx -0.3059
|
||
15 F :dyy -0.3059
|
||
16 F :dzz 0.6054
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6
|
||
1 B :px -0.2061 -0.6193 1.7027 0.0749 -0.2428 0.2828
|
||
2 B :px 0.0540 -0.4783 -1.7597 0.1133 -0.2059 -0.0940
|
||
3 B :dxz -0.0490 -0.0055 0.0039 1.1358 -0.4318 0.3363
|
||
4 F :px -0.9277 0.3093 -0.0994 -0.3884 -1.3047 0.1102
|
||
5 F :px -0.0008 0.1284 0.0296 -0.1943 1.9742 -0.3473
|
||
6 F :dxz 0.0180 0.0064 -0.0219 -0.0281 0.0472 1.0296
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6
|
||
1 B :py -0.2061 -0.6193 1.7027 0.0749 -0.2428 0.2828
|
||
2 B :py 0.0540 -0.4783 -1.7597 0.1133 -0.2059 -0.0940
|
||
3 B :dyz -0.0490 -0.0055 0.0039 1.1358 -0.4318 0.3363
|
||
4 F :py -0.9277 0.3093 -0.0994 -0.3884 -1.3047 0.1102
|
||
5 F :py -0.0008 0.1284 0.0296 -0.1943 1.9742 -0.3473
|
||
6 F :dyz 0.0180 0.0064 -0.0219 -0.0281 0.0472 1.0296
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2
|
||
1 B :dxy -0.9979 -0.0979
|
||
2 F :dxy -0.0243 1.0024
|
||
|
||
Total CPU time used in SIRIUS : 0.06 seconds
|
||
Total wall time used in SIRIUS : 0.02 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 15:32:51 2019
|
||
Host name : nazare065.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 65
|
||
Number of t2 amplitudes : 3837
|
||
Total number of amplitudes in ccsd : 3902
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -124.3680373264638632
|
||
Iter. 1: Coupled cluster CC2 energy : -124.3676826011929677
|
||
Iter. 2: Coupled cluster CC2 energy : -124.3716671780923377
|
||
Iter. 3: Coupled cluster CC2 energy : -124.3731895888071364
|
||
Iter. 4: Coupled cluster CC2 energy : -124.3731999933270629
|
||
Iter. 5: Coupled cluster CC2 energy : -124.3731917252814014
|
||
Iter. 6: Coupled cluster CC2 energy : -124.3731941310253148
|
||
Iter. 7: Coupled cluster CC2 energy : -124.3731945812487822
|
||
Iter. 8: Coupled cluster CC2 energy : -124.3731943057074432
|
||
Iter. 9: Coupled cluster CC2 energy : -124.3731942975548463
|
||
|
||
CC2 energy converged to within 0.10D-07 is -124.373194297555
|
||
Final 2-norm of the CC vector function: 1.29264881D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -124.1083821692
|
||
|
||
Total MP2 energy: -124.3680373265
|
||
|
||
Total CC2 energy: -124.3731942976
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3902
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 45
|
||
Start vector guessed from diagonal
|
||
... selected element no. 61
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3945496058 10.7362409135
|
||
2 0.4386515200 11.9363150453
|
||
3 0.4919134667 13.3856463415
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -123.978644691748556
|
||
@@ 1 2 -123.934542777543030
|
||
@@ 1 3 -123.881280830815527
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3162 %
|
||
|
||
Double Excitation Contribution : 2.6838 %
|
||
|
||
||T1||/||T2|| : 6.0217
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.952583 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.038597 |
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.086826 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.037869 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.037869 |
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.034601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
Printed all single excitations greater than 0.197298
|
||
|
||
Printed all double excitations greater than 0.032765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1269 %
|
||
|
||
Double Excitation Contribution : 4.8731 %
|
||
|
||
||T1||/||T2|| : 4.4183
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | 0.673612 |
|
||
| 3 3 | 1 1 | 61 | | -0.673612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 3 1 4 | 56 36 | 1576 | -0.044981 |
|
||
| 3 1 3 1 | 1 3 1 4 | 61 36 | 1866 | 0.044981 |
|
||
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.084623 |
|
||
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.084623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
Printed all single excitations greater than 0.195066
|
||
|
||
Printed all double excitations greater than 0.044150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1004 %
|
||
|
||
Double Excitation Contribution : 6.8996 %
|
||
|
||
||T1||/||T2|| : 3.6734
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | -0.209943 |
|
||
| 2 2 | 1 1 | 56 | | 0.638652 |
|
||
| 3 3 | 1 1 | 61 | | 0.638652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.085826 |
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.142583 |
|
||
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.085826 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9460
|
||
|
||
Printed all single excitations greater than 0.192977
|
||
|
||
Printed all double excitations greater than 0.052534
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 7739
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 45
|
||
Start vector guessed from diagonal
|
||
... selected element no. 61
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3460969351 9.4177766743
|
||
2 0.4108695993 11.1803305267
|
||
3 0.4258134135 11.5869723972
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -124.027097362478585
|
||
@@ 1 2 -123.962324698257419
|
||
@@ 1 3 -123.947380884030594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4914 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1426 % / 0.3660 %
|
||
|
||
||T1||/||T2|| : 13.9861
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.967923 |
|
||
| 1 1 | 3 5 | 47 | | -0.211065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.028501 |
|
||
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.017312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.199491
|
||
|
||
|
||
Printed all double excitations greater than 0.014263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3717 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8414 % / 0.7869 %
|
||
|
||
||T1||/||T2|| : 7.7726
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | 0.677316 |
|
||
| 3 3 | 1 1 | 61 | | 0.677316 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.061144 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
|
||
Printed all single excitations greater than 0.198365
|
||
|
||
|
||
Printed all double excitations greater than 0.025521
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2040 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4770 % / 1.3190 %
|
||
|
||
||T1||/||T2|| : 7.3945
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | -0.682266 |
|
||
| 3 3 | 1 1 | 61 | | 0.682266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.069886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
|
||
Printed all single excitations greater than 0.198196
|
||
|
||
|
||
Printed all double excitations greater than 0.026803
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3268
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2464441908 6.7060875613
|
||
2 0.5358709917 14.5817914432
|
||
3 0.5540010171 15.0751345298
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.126750106785479
|
||
@@ 2 2 -123.837323305816327
|
||
@@ 2 3 -123.819193280425978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7061 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5232 %
|
||
|
||
Double Excitation Contribution : 2.4768 %
|
||
|
||
||T1||/||T2|| : 6.2749
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.964044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.052473 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.037855 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.053048 |
|
||
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.046245 |
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.045809 |
|
||
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.046245 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.197508
|
||
|
||
Printed all double excitations greater than 0.031476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2825 %
|
||
|
||
Double Excitation Contribution : 3.7175 %
|
||
|
||
||T1||/||T2|| : 5.0892
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | -0.440571 |
|
||
| 2 1 | 1 5 | 21 | | 0.199168 |
|
||
| 2 1 | 2 5 | 22 | | 0.844995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.044686 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.040038 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.122233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.196247
|
||
|
||
Printed all double excitations greater than 0.038562
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9352 %
|
||
|
||
Double Excitation Contribution : 5.0648 %
|
||
|
||
||T1||/||T2|| : 4.3294
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.821757 |
|
||
| 2 1 | 2 5 | 22 | | 0.483472 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | -0.067293 |
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.094151 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.084243 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.050158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.194869
|
||
|
||
Printed all double excitations greater than 0.045010
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6498
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1289083029 3.5077733581
|
||
2 0.5112006062 13.9104761031
|
||
3 0.5260147161 14.3135885399
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.244285994654931
|
||
@@ 2 2 -123.861993691376355
|
||
@@ 2 3 -123.847179581454157
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5078 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7296 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0587 % / 0.2116 %
|
||
|
||
||T1||/||T2|| : 19.2063
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.959210 |
|
||
| 2 1 | 2 5 | 22 | | -0.270907 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.017987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9969
|
||
|
||
|
||
Printed all single excitations greater than 0.199729
|
||
|
||
|
||
Printed all double excitations greater than 0.010399
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9105 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2541 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2332 % / 0.5127 %
|
||
|
||
||T1||/||T2|| : 11.5351
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.502562 |
|
||
| 2 1 | 1 5 | 21 | | 0.226964 |
|
||
| 2 1 | 2 5 | 22 | | 0.818226 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | 0.019463 |
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.026073 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.024261 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.027295 |
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.017824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.199253
|
||
|
||
|
||
Printed all double excitations greater than 0.017274
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3136 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4723 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4380 % / 1.0896 %
|
||
|
||
||T1||/||T2|| : 8.0287
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.799522 |
|
||
| 2 1 | 2 4 | 17 | | -0.199424 |
|
||
| 2 1 | 2 5 | 22 | | -0.526007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | 0.026777 |
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.037369 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.034596 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.038267 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.198466
|
||
|
||
|
||
Printed all double excitations greater than 0.024720
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3268
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2464441908 6.7060875613
|
||
2 0.5358709917 14.5817914432
|
||
3 0.5540010171 15.0751345298
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.126750106785479
|
||
@@ 3 2 -123.837323305816341
|
||
@@ 3 3 -123.819193280425978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7061 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5232 %
|
||
|
||
Double Excitation Contribution : 2.4768 %
|
||
|
||
||T1||/||T2|| : 6.2749
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.964044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.052473 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.037855 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.053048 |
|
||
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.046245 |
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.045809 |
|
||
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.046245 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.197508
|
||
|
||
Printed all double excitations greater than 0.031476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2825 %
|
||
|
||
Double Excitation Contribution : 3.7175 %
|
||
|
||
||T1||/||T2|| : 5.0892
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | -0.440571 |
|
||
| 3 1 | 1 5 | 21 | | 0.199168 |
|
||
| 3 1 | 2 5 | 22 | | 0.844995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.040038 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.044686 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.122233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.196247
|
||
|
||
Printed all double excitations greater than 0.038562
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9352 %
|
||
|
||
Double Excitation Contribution : 5.0648 %
|
||
|
||
||T1||/||T2|| : 4.3294
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.821757 |
|
||
| 3 1 | 2 5 | 22 | | 0.483472 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | -0.067293 |
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.084243 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.094151 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.050158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.194869
|
||
|
||
Printed all double excitations greater than 0.045010
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6498
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1289083029 3.5077733581
|
||
2 0.5112006062 13.9104761031
|
||
3 0.5260147161 14.3135885399
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.244285994654931
|
||
@@ 3 2 -123.861993691376355
|
||
@@ 3 3 -123.847179581454171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5078 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7296 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0587 % / 0.2116 %
|
||
|
||
||T1||/||T2|| : 19.2063
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.959210 |
|
||
| 3 1 | 2 5 | 22 | | -0.270907 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.017987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9969
|
||
|
||
|
||
Printed all single excitations greater than 0.199729
|
||
|
||
|
||
Printed all double excitations greater than 0.010399
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9105 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2541 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2332 % / 0.5127 %
|
||
|
||
||T1||/||T2|| : 11.5351
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.502562 |
|
||
| 3 1 | 1 5 | 21 | | 0.226964 |
|
||
| 3 1 | 2 5 | 22 | | 0.818226 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | 0.019463 |
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.027295 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.026073 |
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.017824 |
|
||
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.024261 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.199253
|
||
|
||
|
||
Printed all double excitations greater than 0.017274
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3136 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4723 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4380 % / 1.0896 %
|
||
|
||
||T1||/||T2|| : 8.0287
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.799522 |
|
||
| 3 1 | 2 4 | 17 | | -0.199424 |
|
||
| 3 1 | 2 5 | 22 | | -0.526007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | 0.026777 |
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.038267 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.037369 |
|
||
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.034596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.198466
|
||
|
||
|
||
Printed all double excitations greater than 0.024720
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2764
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no.801
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4384351427 11.9304271201
|
||
2 0.4386525831 11.9363439725
|
||
3 0.7977409045 21.7076342512
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -123.934759154819403
|
||
@@ 4 2 -123.934541714489498
|
||
@@ 4 3 -123.575453393099011
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9304 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2985 %
|
||
|
||
Double Excitation Contribution : 5.7015 %
|
||
|
||
||T1||/||T2|| : 4.0669
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | -0.670262 |
|
||
| 3 2 | 1 1 | 11 | | 0.670262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.076836 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.076836 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.076836 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.076836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
Printed all single excitations greater than 0.194215
|
||
|
||
Printed all double excitations greater than 0.047755
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6534 %
|
||
|
||
Double Excitation Contribution : 6.3466 %
|
||
|
||
||T1||/||T2|| : 3.8414
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.668374 |
|
||
| 3 2 | 1 1 | 11 | | 0.668374 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.087658 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.080265 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.080265 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.087658 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
Printed all single excitations greater than 0.193549
|
||
|
||
Printed all double excitations greater than 0.050385
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7076 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8244 %
|
||
|
||
Double Excitation Contribution : 7.1756 %
|
||
|
||
||T1||/||T2|| : 3.5967
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 17 | | 0.665598 |
|
||
| 3 2 | 2 1 | 12 | | 0.665598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.087998 |
|
||
| 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.081421 |
|
||
| 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.081421 |
|
||
| 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.087998 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9564
|
||
|
||
Printed all single excitations greater than 0.192691
|
||
|
||
Printed all double excitations greater than 0.053575
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5508
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4258178570 11.5870933097
|
||
2 0.4369233080 11.8892880043
|
||
3 0.7981564700 21.7189423660
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -123.947376440575468
|
||
@@ 4 2 -123.936270989553861
|
||
@@ 4 3 -123.575037827511764
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2041 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4769 % / 1.3189 %
|
||
|
||
||T1||/||T2|| : 7.3948
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.682268 |
|
||
| 3 2 | 1 1 | 11 | | 0.682268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.036824 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.033060 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.033060 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.036824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
|
||
Printed all single excitations greater than 0.198196
|
||
|
||
|
||
Printed all double excitations greater than 0.026802
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8893 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9750 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5008 % / 1.5242 %
|
||
|
||
||T1||/||T2|| : 6.9557
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.683290 |
|
||
| 3 2 | 1 1 | 11 | | -0.683290 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.042893 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.035321 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.035321 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.042893 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
|
||
Printed all single excitations greater than 0.197965
|
||
|
||
|
||
Printed all double excitations greater than 0.028461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7189 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5434 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6854 % / 1.7712 %
|
||
|
||
||T1||/||T2|| : 6.3014
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 17 | | 0.681165 |
|
||
| 3 2 | 2 1 | 12 | | 0.681165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.033386 |
|
||
| 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.043988 |
|
||
| 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.040618 |
|
||
| 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.033386 |
|
||
| 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.040618 |
|
||
| 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.043988 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
|
||
Printed all single excitations greater than 0.197528
|
||
|
||
|
||
Printed all double excitations greater than 0.031347
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 65
|
||
Number of t2 amplitudes : 3837
|
||
Total number of amplitudes in ccsd : 3902
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -124.3731942975548463
|
||
Iter. 1: Coupled cluster CCSD energy : -124.3739800220258473
|
||
Iter. 2: Coupled cluster CCSD energy : -124.3821727796440655
|
||
Iter. 3: Coupled cluster CCSD energy : -124.3834124491488495
|
||
Iter. 4: Coupled cluster CCSD energy : -124.3831692477070163
|
||
Iter. 5: Coupled cluster CCSD energy : -124.3831682246708823
|
||
Iter. 6: Coupled cluster CCSD energy : -124.3831340538829693
|
||
Iter. 7: Coupled cluster CCSD energy : -124.3831308664930191
|
||
Iter. 8: Coupled cluster CCSD energy : -124.3831302519511439
|
||
Iter. 9: Coupled cluster CCSD energy : -124.3831303421781911
|
||
Iter. 10: Coupled cluster CCSD energy : -124.3831301804827376
|
||
Iter. 11: Coupled cluster CCSD energy : -124.3831301873602371
|
||
|
||
CCSD energy converged to within 0.10D-07 is -124.383130187360
|
||
Final 2-norm of the CC vector function: 7.64206724D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -124.1083821692
|
||
|
||
Total RSTAR energy: -124.3731942976
|
||
|
||
Total CCSD energy: -124.3831301874
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3902
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3982282216 10.8363411409
|
||
2 0.4263881097 11.6026106751
|
||
3 0.4788716017 13.0307591414
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -123.984901965770121
|
||
@@ 1 2 -123.956742077678427
|
||
@@ 1 3 -123.904258585649131
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9753 %
|
||
|
||
Double Excitation Contribution : 5.0247 %
|
||
|
||
||T1||/||T2|| : 4.3476
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.952443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.055737 |
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.122012 |
|
||
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.063359 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.049834 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.049834 |
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.048904 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.048904 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.194911
|
||
|
||
Printed all double excitations greater than 0.044832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6026 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.2705 %
|
||
|
||
Double Excitation Contribution : 29.7295 %
|
||
|
||
||T1||/||T2|| : 1.5374
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | 0.570529 |
|
||
| 3 3 | 1 1 | 61 | | -0.570529 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.306840 |
|
||
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.176393 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.306840 |
|
||
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.176393 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9495
|
||
|
||
Printed all single excitations greater than 0.167655
|
||
|
||
Printed all double excitations greater than 0.109050
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0308 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 48.7562 %
|
||
|
||
Double Excitation Contribution : 51.2438 %
|
||
|
||
||T1||/||T2|| : 0.9754
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 4 5 | 48 | | 0.190304 |
|
||
| 2 2 | 1 1 | 56 | | 0.462862 |
|
||
| 3 3 | 1 1 | 61 | | -0.462862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.422422 |
|
||
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.239587 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.422422 |
|
||
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.239587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.139651
|
||
|
||
Printed all double excitations greater than 0.143169
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 7739
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3530133966 9.6059831652
|
||
2 0.4139761490 11.2648640438
|
||
3 0.4309720885 11.7273470838
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -124.030116790796640
|
||
@@ 1 2 -123.969154038375237
|
||
@@ 1 3 -123.952158098864999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6060 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0761 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1711 % / 0.7529 %
|
||
|
||
||T1||/||T2|| : 10.3553
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.968440 |
|
||
| 1 1 | 3 5 | 47 | | -0.208215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.040236 |
|
||
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.029901 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.021161 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.021161 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.199074
|
||
|
||
|
||
Printed all double excitations greater than 0.019224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2372 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7210 % / 1.0418 %
|
||
|
||
||T1||/||T2|| : 7.4651
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | 0.676287 |
|
||
| 3 3 | 1 1 | 61 | | 0.676287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.046423 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9575
|
||
|
||
|
||
Printed all single excitations greater than 0.198229
|
||
|
||
|
||
Printed all double excitations greater than 0.026554
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1166 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4590 % / 1.4244 %
|
||
|
||
||T1||/||T2|| : 7.2177
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | -0.680292 |
|
||
| 3 3 | 1 1 | 61 | | 0.680292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.056902 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
|
||
Printed all single excitations greater than 0.198108
|
||
|
||
|
||
Printed all double excitations greater than 0.027447
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3268
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2468701193 6.7176776667
|
||
2 0.5264869266 14.3264380413
|
||
3 0.5600939408 15.2409314156
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.136260068043242
|
||
@@ 2 2 -123.856643260759654
|
||
@@ 2 3 -123.823036246603635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1275 %
|
||
|
||
Double Excitation Contribution : 4.8725 %
|
||
|
||
||T1||/||T2|| : 4.4185
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.951424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.096027 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.047140 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.092255 |
|
||
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.063837 |
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.060679 |
|
||
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.195067
|
||
|
||
Printed all double excitations greater than 0.044147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.3094 %
|
||
|
||
Double Excitation Contribution : 11.6906 %
|
||
|
||
||T1||/||T2|| : 2.7484
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | -0.258138 |
|
||
| 2 1 | 2 5 | 22 | | 0.881290 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.282498 |
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.082721 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.068814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
Printed all single excitations greater than 0.187946
|
||
|
||
Printed all double excitations greater than 0.068383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5192 %
|
||
|
||
Double Excitation Contribution : 9.4808 %
|
||
|
||
||T1||/||T2|| : 3.0899
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.876696 |
|
||
| 2 1 | 2 5 | 22 | | 0.264304 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | -0.063629 |
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.071895 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.062589 |
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.103141 |
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.064102 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.124728 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.064083 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9413
|
||
|
||
Printed all single excitations greater than 0.190283
|
||
|
||
Printed all double excitations greater than 0.061582
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6498
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1368236407 3.7231606566
|
||
2 0.5184438989 14.1075761248
|
||
3 0.5319155903 14.4741594943
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.246306546643353
|
||
@@ 2 2 -123.864686288439685
|
||
@@ 2 3 -123.851214597084450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7232 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5224 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0616 % / 0.4160 %
|
||
|
||
||T1||/||T2|| : 14.4349
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.958153 |
|
||
| 2 1 | 2 5 | 22 | | -0.271166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020904 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.025679 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.019743 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.014216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9966
|
||
|
||
|
||
Printed all single excitations greater than 0.199522
|
||
|
||
|
||
Printed all double excitations greater than 0.013822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1076 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0066 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1858 % / 0.8075 %
|
||
|
||
||T1||/||T2|| : 9.9834
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.392140 |
|
||
| 2 1 | 1 5 | 21 | | 0.242058 |
|
||
| 2 1 | 2 5 | 22 | | 0.874071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.021206 |
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.033946 |
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.031777 |
|
||
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.024343 |
|
||
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.028363 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.199004
|
||
|
||
|
||
Printed all double excitations greater than 0.019933
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4742 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8489 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4246 % / 1.7265 %
|
||
|
||
||T1||/||T2|| : 6.7444
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.867069 |
|
||
| 2 1 | 2 4 | 17 | | -0.224561 |
|
||
| 2 1 | 2 5 | 22 | | -0.393148 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.031640 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.030317 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.042006 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.031962 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.197837
|
||
|
||
|
||
Printed all double excitations greater than 0.029333
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3268
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2468701193 6.7176776667
|
||
2 0.5264869266 14.3264380413
|
||
3 0.5600939408 15.2409314156
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.136260068043242
|
||
@@ 3 2 -123.856643260759654
|
||
@@ 3 3 -123.823036246603635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1275 %
|
||
|
||
Double Excitation Contribution : 4.8725 %
|
||
|
||
||T1||/||T2|| : 4.4185
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.951424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.096027 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.047140 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.092255 |
|
||
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.063837 |
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.060679 |
|
||
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.195067
|
||
|
||
Printed all double excitations greater than 0.044147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.3094 %
|
||
|
||
Double Excitation Contribution : 11.6906 %
|
||
|
||
||T1||/||T2|| : 2.7484
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | -0.258138 |
|
||
| 3 1 | 2 5 | 22 | | 0.881290 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.282498 |
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.082721 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.068814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
Printed all single excitations greater than 0.187946
|
||
|
||
Printed all double excitations greater than 0.068383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5192 %
|
||
|
||
Double Excitation Contribution : 9.4808 %
|
||
|
||
||T1||/||T2|| : 3.0899
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.876696 |
|
||
| 3 1 | 2 5 | 22 | | 0.264304 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | -0.063629 |
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.062589 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.071895 |
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.103141 |
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.064102 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.064083 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.124728 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9413
|
||
|
||
Printed all single excitations greater than 0.190283
|
||
|
||
Printed all double excitations greater than 0.061582
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6498
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1368236407 3.7231606566
|
||
2 0.5184438989 14.1075761248
|
||
3 0.5319155903 14.4741594943
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.246306546643353
|
||
@@ 3 2 -123.864686288439685
|
||
@@ 3 3 -123.851214597084464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7232 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5224 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0616 % / 0.4160 %
|
||
|
||
||T1||/||T2|| : 14.4349
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.958153 |
|
||
| 3 1 | 2 5 | 22 | | -0.271166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020904 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.025679 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.019743 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.014216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9966
|
||
|
||
|
||
Printed all single excitations greater than 0.199522
|
||
|
||
|
||
Printed all double excitations greater than 0.013822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1076 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0066 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1858 % / 0.8075 %
|
||
|
||
||T1||/||T2|| : 9.9834
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.392140 |
|
||
| 3 1 | 1 5 | 21 | | 0.242058 |
|
||
| 3 1 | 2 5 | 22 | | 0.874071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.021206 |
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.033946 |
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.031777 |
|
||
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.024343 |
|
||
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.028363 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.199004
|
||
|
||
|
||
Printed all double excitations greater than 0.019933
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4742 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8489 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4246 % / 1.7265 %
|
||
|
||
||T1||/||T2|| : 6.7444
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.867069 |
|
||
| 3 1 | 2 4 | 17 | | -0.224561 |
|
||
| 3 1 | 2 5 | 22 | | -0.393148 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.030317 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.031640 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.042006 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.031962 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.197837
|
||
|
||
|
||
Printed all double excitations greater than 0.029333
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2764
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4263883059 11.6026160138
|
||
2 0.4451377953 12.1128155747
|
||
3 0.4788716957 13.0307616998
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -123.956741881485186
|
||
@@ 4 2 -123.937992392046326
|
||
@@ 4 3 -123.904258491629449
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6026 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 58.7064 %
|
||
|
||
Double Excitation Contribution : 41.2936 %
|
||
|
||
||T1||/||T2|| : 1.1923
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.521474 |
|
||
| 3 2 | 1 1 | 11 | | 0.521474 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.560920 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.161227 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.161227 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
Printed all single excitations greater than 0.153240
|
||
|
||
Printed all double excitations greater than 0.128520
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1128 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0304 %
|
||
|
||
Double Excitation Contribution : 5.9696 %
|
||
|
||
||T1||/||T2|| : 3.9688
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | -0.667784 |
|
||
| 3 2 | 1 1 | 11 | | 0.667784 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.065353 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.065353 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.065353 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.065353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9534
|
||
|
||
Printed all single excitations greater than 0.193939
|
||
|
||
Printed all double excitations greater than 0.048866
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0308 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.7831 %
|
||
|
||
Double Excitation Contribution : 64.2169 %
|
||
|
||
||T1||/||T2|| : 0.7465
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.396530 |
|
||
| 3 2 | 1 1 | 11 | | 0.396530 |
|
||
| 4 1 | 1 5 | 9 | | -0.163033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.723775 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.205254 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.205254 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
Printed all single excitations greater than 0.119638
|
||
|
||
Printed all double excitations greater than 0.160271
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5508
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4152900413 11.3006168721
|
||
2 0.4309704430 11.7273023081
|
||
3 0.4650304866 12.6541232413
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -123.967840146070984
|
||
@@ 4 2 -123.952159744342879
|
||
@@ 4 3 -123.918099700719807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.8230 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7162 % / 26.4609 %
|
||
|
||
||T1||/||T2|| : 1.6369
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.587758 |
|
||
| 3 2 | 1 1 | 11 | | -0.587758 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.459165 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.137025 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.137025 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
|
||
Printed all single excitations greater than 0.170673
|
||
|
||
|
||
Printed all double excitations greater than 0.104263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1165 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4590 % / 1.4245 %
|
||
|
||
||T1||/||T2|| : 7.2175
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.680295 |
|
||
| 3 2 | 1 1 | 11 | | 0.680295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.031491 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.031491 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9631
|
||
|
||
|
||
Printed all single excitations greater than 0.198108
|
||
|
||
|
||
Printed all double excitations greater than 0.027448
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.4451 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5379 % / 18.0171 %
|
||
|
||
||T1||/||T2|| : 2.0951
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.621379 |
|
||
| 3 2 | 1 1 | 11 | | -0.621379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.371294 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.110417 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.110417 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
|
||
Printed all single excitations greater than 0.180494
|
||
|
||
|
||
Printed all double excitations greater than 0.086151
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 65
|
||
Number of t2 amplitudes : 3837
|
||
Total number of amplitudes in ccsd : 3902
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -124.3831301873602371
|
||
Iter. 1: Coupled cluster CC3 energy : -124.3901968756847936
|
||
Iter. 2: Coupled cluster CC3 energy : -124.3897744661586131
|
||
Iter. 3: Coupled cluster CC3 energy : -124.3902472402031378
|
||
Iter. 4: Coupled cluster CC3 energy : -124.3903347059286517
|
||
Iter. 5: Coupled cluster CC3 energy : -124.3903358729612449
|
||
Iter. 6: Coupled cluster CC3 energy : -124.3903346124238141
|
||
Iter. 7: Coupled cluster CC3 energy : -124.3903348451568149
|
||
Iter. 8: Coupled cluster CC3 energy : -124.3903347795676240
|
||
Iter. 9: Coupled cluster CC3 energy : -124.3903347846992773
|
||
|
||
CC3 energy converged to within 0.10D-07 is -124.390334784699
|
||
Final 2-norm of the CC vector function: 8.13417550D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -124.1083821692
|
||
|
||
Total RSTAR energy: -124.3831301874
|
||
|
||
Total CC3 energy: -124.3903347847
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3902
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.478872
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3904340195 10.6242501145
|
||
2 0.4115057359 11.1976406852
|
||
3 0.4615316094 12.5589139472
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -123.999900765151850
|
||
@@ 1 2 -123.978829048760872
|
||
@@ 1 3 -123.928803175345237
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7539 %
|
||
|
||
Double Excitation Contribution : 6.2461 %
|
||
|
||
||T1||/||T2|| : 3.8743
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.948709 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.060157 |
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.124733 |
|
||
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.064024 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.063611 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.063611 |
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.062438 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.062438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.193653
|
||
|
||
Printed all double excitations greater than 0.049984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 46.2719 %
|
||
|
||
Double Excitation Contribution : 53.7281 %
|
||
|
||
||T1||/||T2|| : 0.9280
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 4 5 | 48 | | -0.169942 |
|
||
| 2 2 | 1 1 | 56 | | 0.453187 |
|
||
| 3 3 | 1 1 | 61 | | -0.453187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.431794 |
|
||
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.239680 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.431794 |
|
||
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.239680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
Printed all single excitations greater than 0.136047
|
||
|
||
Printed all double excitations greater than 0.146599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.1845 %
|
||
|
||
Double Excitation Contribution : 29.8155 %
|
||
|
||
||T1||/||T2|| : 1.5343
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | 0.570189 |
|
||
| 3 3 | 1 1 | 61 | | -0.570189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.294189 |
|
||
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.160288 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.294189 |
|
||
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.160288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9353
|
||
|
||
Printed all single excitations greater than 0.167552
|
||
|
||
Printed all double excitations greater than 0.109207
|
||
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= 0.461532
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.390521 10.626622
|
||
2 0.411651 11.201604
|
||
3 0.461622 12.561366
|
||
|
||
Converged root to diff. -0.000090 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -123.928713050798393
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6266 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7615 %
|
||
|
||
Double Excitation Contribution : 6.2385 %
|
||
|
||
||T1||/||T2|| : 3.8768
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.948733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.060133 |
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.124711 |
|
||
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.064025 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.063515 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.063515 |
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.062409 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.062409 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.193661
|
||
|
||
Printed all double excitations greater than 0.049954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 46.4175 %
|
||
|
||
Double Excitation Contribution : 53.5825 %
|
||
|
||
||T1||/||T2|| : 0.9307
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 4 5 | 48 | | -0.169784 |
|
||
| 2 2 | 1 1 | 56 | | 0.453976 |
|
||
| 3 3 | 1 1 | 61 | | -0.453976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.431132 |
|
||
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.239396 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.431132 |
|
||
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.239396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
Printed all single excitations greater than 0.136261
|
||
|
||
Printed all double excitations greater than 0.146400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5614 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.1005 %
|
||
|
||
Double Excitation Contribution : 29.8995 %
|
||
|
||
||T1||/||T2|| : 1.5312
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | 0.569815 |
|
||
| 3 3 | 1 1 | 61 | | -0.569815 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.294888 |
|
||
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.160743 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.294888 |
|
||
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.160743 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9354
|
||
|
||
Printed all single excitations greater than 0.167452
|
||
|
||
Printed all double excitations greater than 0.109361
|
||
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= 0.411651
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.390769 10.633354
|
||
2 0.412052 11.212513
|
||
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= 0.412052
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.390767 10.633312
|
||
2 0.412050 11.212461
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -123.978284424920588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7858 %
|
||
|
||
Double Excitation Contribution : 6.2142 %
|
||
|
||
||T1||/||T2|| : 3.8849
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.948816 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.060069 |
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.124691 |
|
||
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.064034 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.063158 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.063158 |
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.062280 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.062280 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.193686
|
||
|
||
Printed all double excitations greater than 0.049856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2125 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 46.8180 %
|
||
|
||
Double Excitation Contribution : 53.1820 %
|
||
|
||
||T1||/||T2|| : 0.9383
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 4 5 | 48 | | -0.169356 |
|
||
| 2 2 | 1 1 | 56 | | 0.456148 |
|
||
| 3 3 | 1 1 | 61 | | -0.456148 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.429337 |
|
||
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.238604 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.429337 |
|
||
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.238604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
Printed all single excitations greater than 0.136847
|
||
|
||
Printed all double excitations greater than 0.145852
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.390767
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.390866 10.636007
|
||
|
||
Converged root to diff. -0.000099 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -123.999468713676904
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7949 %
|
||
|
||
Double Excitation Contribution : 6.2051 %
|
||
|
||
||T1||/||T2|| : 3.8879
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.948851 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.060043 |
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.124671 |
|
||
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.064043 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.063047 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.063047 |
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.062223 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.062223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.193696
|
||
|
||
Printed all double excitations greater than 0.049820
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 7739
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.430972
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3460245547 9.4158071044
|
||
2 0.4153831571 11.3031506822
|
||
3 0.4309778387 11.7275035556
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -124.044310229986223
|
||
@@ 1 2 -123.974951627600007
|
||
@@ 1 3 -123.959356945971024
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4158 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8335 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2250 % / 0.9415 %
|
||
|
||
||T1||/||T2|| : 9.2047
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.969333 |
|
||
| 1 1 | 3 5 | 47 | | -0.203910 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.041031 |
|
||
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.030511 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.027448 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.027448 |
|
||
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.024247 |
|
||
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.024247 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.198830
|
||
|
||
|
||
Printed all double excitations greater than 0.021601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3032 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4215 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2206 % / 1.3579 %
|
||
|
||
||T1||/||T2|| : 6.1467
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | 0.673089 |
|
||
| 3 3 | 1 1 | 61 | | 0.673089 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.034679 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.034679 |
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.069973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9557
|
||
|
||
|
||
Printed all single excitations greater than 0.197405
|
||
|
||
|
||
Printed all double excitations greater than 0.032115
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7275 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2036 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6371 % / 2.1593 %
|
||
|
||
||T1||/||T2|| : 5.8958
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | -0.676048 |
|
||
| 3 3 | 1 1 | 61 | | 0.676048 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.033871 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.033871 |
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.081860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
|
||
Printed all single excitations greater than 0.197184
|
||
|
||
|
||
Printed all double excitations greater than 0.033445
|
||
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= 0.430978
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.346025 9.415807
|
||
2 0.415383 11.303151
|
||
3 0.430978 11.727504
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -123.959356921700248
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4158 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8335 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2250 % / 0.9415 %
|
||
|
||
||T1||/||T2|| : 9.2047
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.969333 |
|
||
| 1 1 | 3 5 | 47 | | -0.203910 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.041031 |
|
||
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.030511 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.027448 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.027448 |
|
||
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.024247 |
|
||
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.024247 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.198830
|
||
|
||
|
||
Printed all double excitations greater than 0.021601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3032 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4215 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2206 % / 1.3579 %
|
||
|
||
||T1||/||T2|| : 6.1467
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | 0.673089 |
|
||
| 3 3 | 1 1 | 61 | | 0.673089 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.034679 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.034679 |
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.069973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9557
|
||
|
||
|
||
Printed all single excitations greater than 0.197405
|
||
|
||
|
||
Printed all double excitations greater than 0.032115
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7275 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2036 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6371 % / 2.1593 %
|
||
|
||
||T1||/||T2|| : 5.8958
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | -0.676048 |
|
||
| 3 3 | 1 1 | 61 | | 0.676048 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.033871 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.033871 |
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.081860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
|
||
Printed all single excitations greater than 0.197184
|
||
|
||
|
||
Printed all double excitations greater than 0.033445
|
||
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= 0.415383
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.346075 9.417185
|
||
2 0.415394 11.303434
|
||
|
||
Converged root to diff. -0.000010 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -123.974941203168498
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8335 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2250 % / 0.9414 %
|
||
|
||
||T1||/||T2|| : 9.2048
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.969329 |
|
||
| 1 1 | 3 5 | 47 | | -0.203909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.041031 |
|
||
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.030511 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.027446 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.027446 |
|
||
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.024246 |
|
||
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.024246 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.198830
|
||
|
||
|
||
Printed all double excitations greater than 0.021601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4271 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2168 % / 1.3562 %
|
||
|
||
||T1||/||T2|| : 6.1535
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | 0.673109 |
|
||
| 3 3 | 1 1 | 61 | | 0.673109 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.034652 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.034652 |
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.069798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9557
|
||
|
||
|
||
Printed all single excitations greater than 0.197410
|
||
|
||
|
||
Printed all double excitations greater than 0.032081
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.346075
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.346390 9.425754
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.346390
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.346389 9.425728
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -124.043945647687195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8422 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2227 % / 0.9351 %
|
||
|
||
||T1||/||T2|| : 9.2398
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.969331 |
|
||
| 1 1 | 3 5 | 47 | | -0.204068 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.041007 |
|
||
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.030502 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.027227 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.027227 |
|
||
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.024110 |
|
||
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.024110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.198839
|
||
|
||
|
||
Printed all double excitations greater than 0.021520
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3268
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.560094
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2439206327 6.6374180538
|
||
2 0.5211983704 14.1825291075
|
||
3 0.5510647545 14.9952347602
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.146414151974028
|
||
@@ 2 2 -123.869136414264815
|
||
@@ 2 3 -123.839270030164485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5295 %
|
||
|
||
Double Excitation Contribution : 5.4705 %
|
||
|
||
||T1||/||T2|| : 4.1569
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.950388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.103264 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.049739 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.095802 |
|
||
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.063884 |
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.060659 |
|
||
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063884 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.194453
|
||
|
||
Printed all double excitations greater than 0.046778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1825 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.2150 %
|
||
|
||
Double Excitation Contribution : 15.7850 %
|
||
|
||
||T1||/||T2|| : 2.3098
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | -0.335768 |
|
||
| 2 1 | 2 5 | 22 | | 0.833043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.282357 |
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.084431 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.151811 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.081632 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
Printed all single excitations greater than 0.183537
|
||
|
||
Printed all double excitations greater than 0.079461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.2059 %
|
||
|
||
Double Excitation Contribution : 19.7941 %
|
||
|
||
||T1||/||T2|| : 2.0130
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.777100 |
|
||
| 2 1 | 2 5 | 22 | | 0.381580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.089662 |
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.117472 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.113516 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.238222 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.129520 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.134732 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9359
|
||
|
||
Printed all single excitations greater than 0.179116
|
||
|
||
Printed all double excitations greater than 0.088981
|
||
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= 0.551065
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.243945 6.638084
|
||
2 0.521234 14.183487
|
||
3 0.551122 14.996789
|
||
|
||
Converged root to diff. -0.000057 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -123.839212901166817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6381 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5308 %
|
||
|
||
Double Excitation Contribution : 5.4692 %
|
||
|
||
||T1||/||T2|| : 4.1574
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.950387 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.103261 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.049738 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.095805 |
|
||
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.063886 |
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.060660 |
|
||
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.194454
|
||
|
||
Printed all double excitations greater than 0.046773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.2408 %
|
||
|
||
Double Excitation Contribution : 15.7592 %
|
||
|
||
||T1||/||T2|| : 2.3120
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | -0.335285 |
|
||
| 2 1 | 2 5 | 22 | | 0.833372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.282455 |
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.084496 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.151302 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.081323 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
Printed all single excitations greater than 0.183566
|
||
|
||
Printed all double excitations greater than 0.079396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.2643 %
|
||
|
||
Double Excitation Contribution : 19.7357 %
|
||
|
||
||T1||/||T2|| : 2.0167
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.777808 |
|
||
| 2 1 | 2 5 | 22 | | 0.380813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.089612 |
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.117410 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.113184 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.237708 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.129177 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.134440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9359
|
||
|
||
Printed all single excitations greater than 0.179181
|
||
|
||
Printed all double excitations greater than 0.088850
|
||
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= 0.521234
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244031 6.640414
|
||
2 0.521347 14.186581
|
||
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= 0.521347
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244030 6.640406
|
||
2 0.521347 14.186570
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -123.868987913173783
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5393 %
|
||
|
||
Double Excitation Contribution : 5.4607 %
|
||
|
||
||T1||/||T2|| : 4.1609
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.950406 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.103179 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.049699 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.095775 |
|
||
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.063880 |
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.060656 |
|
||
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.194463
|
||
|
||
Printed all double excitations greater than 0.046736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.3414 %
|
||
|
||
Double Excitation Contribution : 15.6586 %
|
||
|
||
||T1||/||T2|| : 2.3208
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | -0.333862 |
|
||
| 2 1 | 2 5 | 22 | | 0.834487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.282707 |
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.084431 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.149567 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.080262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
Printed all single excitations greater than 0.183675
|
||
|
||
Printed all double excitations greater than 0.079142
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.244030
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244718 6.659125
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.244718
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244717 6.659088
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -124.145617787076930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6591 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6022 %
|
||
|
||
Double Excitation Contribution : 5.3978 %
|
||
|
||
||T1||/||T2|| : 4.1864
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.950526 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.102536 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.049541 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.095577 |
|
||
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.063877 |
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.060609 |
|
||
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.194527
|
||
|
||
Printed all double excitations greater than 0.046467
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6498
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.531916
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1361335987 3.7043836584
|
||
2 0.5158305852 14.0364642411
|
||
3 0.5213091677 14.1855440557
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.254201185987327
|
||
@@ 2 2 -123.874504199501786
|
||
@@ 2 3 -123.869025616952598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4264 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0767 % / 0.4970 %
|
||
|
||
||T1||/||T2|| : 13.1657
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.959495 |
|
||
| 2 1 | 2 5 | 22 | | -0.265057 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.023513 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.026638 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020991 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.016484 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.018977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9966
|
||
|
||
|
||
Printed all single excitations greater than 0.199426
|
||
|
||
|
||
Printed all double excitations greater than 0.015147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0365 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4892 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2646 % / 1.2463 %
|
||
|
||
||T1||/||T2|| : 8.0739
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.344870 |
|
||
| 2 1 | 1 5 | 21 | | 0.242993 |
|
||
| 2 1 | 2 5 | 22 | | 0.891685 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.025191 |
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.037485 |
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.032560 |
|
||
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.025442 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.027604 |
|
||
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.040538 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.031912 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.198483
|
||
|
||
|
||
Printed all double excitations greater than 0.024583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1855 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.2852 %
|
||
|
||
Double Excitation Contribution (+/-): 3.0549 % / 9.6599 %
|
||
|
||
||T1||/||T2|| : 2.6201
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.850233 |
|
||
| 2 1 | 2 4 | 17 | | -0.221660 |
|
||
| 2 1 | 2 5 | 22 | | -0.305235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.146576 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.163085 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.204808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.186853
|
||
|
||
|
||
Printed all double excitations greater than 0.071316
|
||
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= 0.521309
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136149 3.704816
|
||
2 0.515843 14.036804
|
||
3 0.521459 14.189624
|
||
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= 0.521459
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136149 3.704811
|
||
2 0.515843 14.036801
|
||
3 0.521459 14.189621
|
||
|
||
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 -123.868875777258154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7048 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4266 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0766 % / 0.4968 %
|
||
|
||
||T1||/||T2|| : 13.1683
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.959489 |
|
||
| 2 1 | 2 5 | 22 | | -0.265082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.023514 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.026639 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020993 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.016466 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.018957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9966
|
||
|
||
|
||
Printed all single excitations greater than 0.199426
|
||
|
||
|
||
Printed all double excitations greater than 0.015144
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0368 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4982 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2625 % / 1.2393 %
|
||
|
||
||T1||/||T2|| : 8.0985
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.343844 |
|
||
| 2 1 | 1 5 | 21 | | 0.243015 |
|
||
| 2 1 | 2 5 | 22 | | 0.892158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.025127 |
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.037537 |
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.032573 |
|
||
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.025458 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.027434 |
|
||
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.040519 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.031304 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.198492
|
||
|
||
|
||
Printed all double excitations greater than 0.024510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.5425 %
|
||
|
||
Double Excitation Contribution (+/-): 2.9891 % / 9.4684 %
|
||
|
||
||T1||/||T2|| : 2.6509
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.851162 |
|
||
| 2 1 | 2 4 | 17 | | -0.221894 |
|
||
| 2 1 | 2 5 | 22 | | -0.306539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.144610 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.161400 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.202102 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.187128
|
||
|
||
|
||
Printed all double excitations greater than 0.070590
|
||
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= 0.515843
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136156 3.704994
|
||
2 0.515846 14.036891
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -123.874488526589658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4266 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0766 % / 0.4968 %
|
||
|
||
||T1||/||T2|| : 13.1683
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.959487 |
|
||
| 2 1 | 2 5 | 22 | | -0.265090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.023515 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.026639 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020992 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.016466 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.018958 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9966
|
||
|
||
|
||
Printed all single excitations greater than 0.199426
|
||
|
||
|
||
Printed all double excitations greater than 0.015144
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0369 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4982 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2625 % / 1.2393 %
|
||
|
||
||T1||/||T2|| : 8.0985
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.343844 |
|
||
| 2 1 | 1 5 | 21 | | 0.243025 |
|
||
| 2 1 | 2 5 | 22 | | 0.892156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.025127 |
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.037537 |
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.032573 |
|
||
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.025458 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.027433 |
|
||
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.040519 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.031304 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.198492
|
||
|
||
|
||
Printed all double excitations greater than 0.024510
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.136156
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136704 3.719910
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.136704
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136704 3.719897
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -124.253631076079671
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4393 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0745 % / 0.4862 %
|
||
|
||
||T1||/||T2|| : 13.3174
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.959276 |
|
||
| 2 1 | 2 5 | 22 | | -0.266020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.023305 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.026554 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020899 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.015864 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.018318 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9966
|
||
|
||
|
||
Printed all single excitations greater than 0.199439
|
||
|
||
|
||
Printed all double excitations greater than 0.014976
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3268
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.560094
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2439206327 6.6374180538
|
||
2 0.5211983704 14.1825291075
|
||
3 0.5510647545 14.9952347602
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.146414151974028
|
||
@@ 3 2 -123.869136414264815
|
||
@@ 3 3 -123.839270030164499
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5295 %
|
||
|
||
Double Excitation Contribution : 5.4705 %
|
||
|
||
||T1||/||T2|| : 4.1569
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.950388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.103264 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.049739 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.095802 |
|
||
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.063884 |
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.060659 |
|
||
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063884 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.194453
|
||
|
||
Printed all double excitations greater than 0.046778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1825 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.2150 %
|
||
|
||
Double Excitation Contribution : 15.7850 %
|
||
|
||
||T1||/||T2|| : 2.3098
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | -0.335768 |
|
||
| 3 1 | 2 5 | 22 | | 0.833043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.282357 |
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.084431 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.081632 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.151811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
Printed all single excitations greater than 0.183537
|
||
|
||
Printed all double excitations greater than 0.079461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.2059 %
|
||
|
||
Double Excitation Contribution : 19.7941 %
|
||
|
||
||T1||/||T2|| : 2.0130
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.777100 |
|
||
| 3 1 | 2 5 | 22 | | 0.381580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.089662 |
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.117472 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.113516 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.129520 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.238222 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.134732 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9359
|
||
|
||
Printed all single excitations greater than 0.179116
|
||
|
||
Printed all double excitations greater than 0.088981
|
||
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= 0.551065
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.243945 6.638084
|
||
2 0.521234 14.183487
|
||
3 0.551122 14.996789
|
||
|
||
Converged root to diff. -0.000057 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -123.839212901166817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6381 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5308 %
|
||
|
||
Double Excitation Contribution : 5.4692 %
|
||
|
||
||T1||/||T2|| : 4.1574
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.950387 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.103261 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.049738 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.095805 |
|
||
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.063886 |
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.060660 |
|
||
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.194454
|
||
|
||
Printed all double excitations greater than 0.046773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.2408 %
|
||
|
||
Double Excitation Contribution : 15.7592 %
|
||
|
||
||T1||/||T2|| : 2.3120
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | -0.335285 |
|
||
| 3 1 | 2 5 | 22 | | 0.833372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.282455 |
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.084496 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.081323 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.151302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
Printed all single excitations greater than 0.183566
|
||
|
||
Printed all double excitations greater than 0.079396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.2643 %
|
||
|
||
Double Excitation Contribution : 19.7357 %
|
||
|
||
||T1||/||T2|| : 2.0167
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.777808 |
|
||
| 3 1 | 2 5 | 22 | | 0.380813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.089612 |
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.117410 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.113184 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.129177 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.237708 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.134440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9359
|
||
|
||
Printed all single excitations greater than 0.179181
|
||
|
||
Printed all double excitations greater than 0.088850
|
||
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= 0.521234
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244031 6.640414
|
||
2 0.521347 14.186581
|
||
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= 0.521347
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244030 6.640406
|
||
2 0.521347 14.186570
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -123.868987913173797
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5393 %
|
||
|
||
Double Excitation Contribution : 5.4607 %
|
||
|
||
||T1||/||T2|| : 4.1609
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.950406 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.103179 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.049699 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.095775 |
|
||
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.063880 |
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.060656 |
|
||
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.194463
|
||
|
||
Printed all double excitations greater than 0.046736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.3414 %
|
||
|
||
Double Excitation Contribution : 15.6586 %
|
||
|
||
||T1||/||T2|| : 2.3208
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | -0.333862 |
|
||
| 3 1 | 2 5 | 22 | | 0.834487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.282707 |
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.084431 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.080262 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.149567 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
Printed all single excitations greater than 0.183675
|
||
|
||
Printed all double excitations greater than 0.079142
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.244030
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244718 6.659125
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.244718
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244717 6.659088
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -124.145617787076930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6591 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6022 %
|
||
|
||
Double Excitation Contribution : 5.3978 %
|
||
|
||
||T1||/||T2|| : 4.1864
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.950526 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.102536 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.049541 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.095577 |
|
||
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.063877 |
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.060609 |
|
||
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.194527
|
||
|
||
Printed all double excitations greater than 0.046467
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6498
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.531916
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1361335987 3.7043836584
|
||
2 0.5158305852 14.0364642411
|
||
3 0.5213091677 14.1855440557
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.254201185987327
|
||
@@ 3 2 -123.874504199501786
|
||
@@ 3 3 -123.869025616952598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4264 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0767 % / 0.4970 %
|
||
|
||
||T1||/||T2|| : 13.1657
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.959495 |
|
||
| 3 1 | 2 5 | 22 | | -0.265057 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.023513 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.026638 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020991 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.016484 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.018977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9966
|
||
|
||
|
||
Printed all single excitations greater than 0.199426
|
||
|
||
|
||
Printed all double excitations greater than 0.015147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0365 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4892 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2646 % / 1.2463 %
|
||
|
||
||T1||/||T2|| : 8.0739
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.344870 |
|
||
| 3 1 | 1 5 | 21 | | 0.242993 |
|
||
| 3 1 | 2 5 | 22 | | 0.891685 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.025191 |
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.037485 |
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.032560 |
|
||
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.025442 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.027604 |
|
||
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.040538 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.031912 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.198483
|
||
|
||
|
||
Printed all double excitations greater than 0.024583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1855 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.2852 %
|
||
|
||
Double Excitation Contribution (+/-): 3.0549 % / 9.6599 %
|
||
|
||
||T1||/||T2|| : 2.6201
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.850233 |
|
||
| 3 1 | 2 4 | 17 | | -0.221660 |
|
||
| 3 1 | 2 5 | 22 | | -0.305235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.163085 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.146576 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.204808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.186853
|
||
|
||
|
||
Printed all double excitations greater than 0.071316
|
||
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= 0.521309
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136149 3.704816
|
||
2 0.515843 14.036804
|
||
3 0.521459 14.189624
|
||
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= 0.521459
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136149 3.704811
|
||
2 0.515843 14.036801
|
||
3 0.521459 14.189621
|
||
|
||
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 -123.868875777258154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7048 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4266 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0766 % / 0.4968 %
|
||
|
||
||T1||/||T2|| : 13.1683
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.959489 |
|
||
| 3 1 | 2 5 | 22 | | -0.265082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.023514 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.026639 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020993 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.016466 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.018957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9966
|
||
|
||
|
||
Printed all single excitations greater than 0.199426
|
||
|
||
|
||
Printed all double excitations greater than 0.015144
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0368 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4982 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2625 % / 1.2393 %
|
||
|
||
||T1||/||T2|| : 8.0985
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.343844 |
|
||
| 3 1 | 1 5 | 21 | | 0.243015 |
|
||
| 3 1 | 2 5 | 22 | | 0.892158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.025127 |
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.037537 |
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.032573 |
|
||
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.025458 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.027434 |
|
||
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.040519 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.031304 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.198492
|
||
|
||
|
||
Printed all double excitations greater than 0.024510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.5425 %
|
||
|
||
Double Excitation Contribution (+/-): 2.9891 % / 9.4684 %
|
||
|
||
||T1||/||T2|| : 2.6509
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.851162 |
|
||
| 3 1 | 2 4 | 17 | | -0.221894 |
|
||
| 3 1 | 2 5 | 22 | | -0.306539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.161400 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.144610 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.202102 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.187128
|
||
|
||
|
||
Printed all double excitations greater than 0.070590
|
||
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= 0.515843
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136156 3.704994
|
||
2 0.515846 14.036891
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -123.874488526589673
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4266 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0766 % / 0.4968 %
|
||
|
||
||T1||/||T2|| : 13.1683
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.959487 |
|
||
| 3 1 | 2 5 | 22 | | -0.265090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.023515 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.026639 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020992 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.016466 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.018958 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9966
|
||
|
||
|
||
Printed all single excitations greater than 0.199426
|
||
|
||
|
||
Printed all double excitations greater than 0.015144
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0369 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4982 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2625 % / 1.2393 %
|
||
|
||
||T1||/||T2|| : 8.0985
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.343844 |
|
||
| 3 1 | 1 5 | 21 | | 0.243025 |
|
||
| 3 1 | 2 5 | 22 | | 0.892156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.025127 |
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.037537 |
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.032573 |
|
||
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.025458 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.027433 |
|
||
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.040519 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.031304 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.198492
|
||
|
||
|
||
Printed all double excitations greater than 0.024510
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.136156
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136704 3.719910
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.136704
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136704 3.719897
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -124.253631076079671
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4393 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0745 % / 0.4862 %
|
||
|
||
||T1||/||T2|| : 13.3174
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.959276 |
|
||
| 3 1 | 2 5 | 22 | | -0.266020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.023305 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.026554 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020899 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.015864 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.018318 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9966
|
||
|
||
|
||
Printed all single excitations greater than 0.199439
|
||
|
||
|
||
Printed all double excitations greater than 0.014976
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2764
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.478872
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4115052039 11.1976262083
|
||
2 0.4433552325 12.0643095736
|
||
3 0.4615322738 12.5589320268
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -123.978829580777372
|
||
@@ 4 2 -123.946979552177794
|
||
@@ 4 3 -123.928802510932243
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.4543 %
|
||
|
||
Double Excitation Contribution : 66.5457 %
|
||
|
||
||T1||/||T2|| : 0.7090
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.385343 |
|
||
| 3 2 | 1 1 | 11 | | 0.385343 |
|
||
| 4 1 | 1 5 | 9 | | 0.144492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.734276 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.203785 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.203785 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.115679
|
||
|
||
Printed all double excitations greater than 0.163151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0303 %
|
||
|
||
Double Excitation Contribution : 8.9697 %
|
||
|
||
||T1||/||T2|| : 3.1857
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | -0.655845 |
|
||
| 3 2 | 1 1 | 11 | | 0.655845 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.090501 |
|
||
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.064182 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.090501 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.090501 |
|
||
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.064182 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.090501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9494
|
||
|
||
Printed all single excitations greater than 0.190820
|
||
|
||
Printed all double excitations greater than 0.059899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 59.0939 %
|
||
|
||
Double Excitation Contribution : 40.9061 %
|
||
|
||
||T1||/||T2|| : 1.2019
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.523202 |
|
||
| 3 2 | 1 1 | 11 | | 0.523202 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.539898 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.147081 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.147081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9393
|
||
|
||
Printed all single excitations greater than 0.153745
|
||
|
||
Printed all double excitations greater than 0.127916
|
||
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= 0.461532
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.411651 11.201588
|
||
2 0.443389 12.065228
|
||
3 0.461621 12.561341
|
||
|
||
Converged root to diff. -0.000089 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -123.928713984386732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.5839 %
|
||
|
||
Double Excitation Contribution : 66.4161 %
|
||
|
||
||T1||/||T2|| : 0.7111
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.386151 |
|
||
| 3 2 | 1 1 | 11 | | 0.386151 |
|
||
| 4 1 | 1 5 | 9 | | 0.144429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.733482 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.203642 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.203642 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
Printed all single excitations greater than 0.115903
|
||
|
||
Printed all double excitations greater than 0.162992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0568 %
|
||
|
||
Double Excitation Contribution : 8.9432 %
|
||
|
||
||T1||/||T2|| : 3.1909
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | -0.655946 |
|
||
| 3 2 | 1 1 | 11 | | 0.655946 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.090268 |
|
||
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.064086 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.090268 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.090268 |
|
||
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.064086 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.090268 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9494
|
||
|
||
Printed all single excitations greater than 0.190847
|
||
|
||
Printed all double excitations greater than 0.059810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5613 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 58.9878 %
|
||
|
||
Double Excitation Contribution : 41.0122 %
|
||
|
||
||T1||/||T2|| : 1.1993
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.522704 |
|
||
| 3 2 | 1 1 | 11 | | 0.522704 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.541000 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.147451 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.147451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9395
|
||
|
||
Printed all single excitations greater than 0.153607
|
||
|
||
Printed all double excitations greater than 0.128081
|
||
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= 0.443389
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.411799 11.205633
|
||
2 0.443426 12.066231
|
||
|
||
Converged root to diff. -0.000037 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -123.946908937716969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.7172 %
|
||
|
||
Double Excitation Contribution : 66.2828 %
|
||
|
||
||T1||/||T2|| : 0.7132
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.386985 |
|
||
| 3 2 | 1 1 | 11 | | 0.386985 |
|
||
| 4 1 | 1 5 | 9 | | 0.144351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.732675 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.203478 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.203478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
Printed all single excitations greater than 0.116133
|
||
|
||
Printed all double excitations greater than 0.162828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0662 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0852 %
|
||
|
||
Double Excitation Contribution : 8.9148 %
|
||
|
||
||T1||/||T2|| : 3.1965
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | -0.656056 |
|
||
| 3 2 | 1 1 | 11 | | 0.656056 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.090029 |
|
||
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.063956 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.090029 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.090029 |
|
||
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.063956 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.090029 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9494
|
||
|
||
Printed all single excitations greater than 0.190877
|
||
|
||
Printed all double excitations greater than 0.059715
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.411799
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.412052 11.212511
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.412052
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.412050 11.212458
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -123.978284505272242
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2125 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.9534 %
|
||
|
||
Double Excitation Contribution : 66.0466 %
|
||
|
||
||T1||/||T2|| : 0.7170
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.388456 |
|
||
| 3 2 | 1 1 | 11 | | 0.388456 |
|
||
| 4 1 | 1 5 | 9 | | 0.144223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.731235 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.203192 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.203192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
Printed all single excitations greater than 0.116539
|
||
|
||
Printed all double excitations greater than 0.162538
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5508
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.465030
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3921939541 10.6721403700
|
||
2 0.4309367879 11.7263865068
|
||
3 0.4521807786 12.3044648976
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -123.998140830594267
|
||
@@ 4 2 -123.959397996760572
|
||
@@ 4 3 -123.938154006144643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6721 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 42.1764 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5384 % / 56.2852 %
|
||
|
||
||T1||/||T2|| : 0.8540
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.446931 |
|
||
| 3 2 | 1 1 | 11 | | -0.446931 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.678519 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.197684 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.197684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
|
||
Printed all single excitations greater than 0.129887
|
||
|
||
|
||
Printed all double excitations greater than 0.152084
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1869 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6399 % / 2.1733 %
|
||
|
||
||T1||/||T2|| : 5.8777
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.675975 |
|
||
| 3 2 | 1 1 | 11 | | 0.675975 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.044468 |
|
||
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.033983 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.037861 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.037861 |
|
||
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.033983 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.044468 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
|
||
Printed all single excitations greater than 0.197167
|
||
|
||
|
||
Printed all double excitations greater than 0.033545
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3045 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8922 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7111 % / 7.3966 %
|
||
|
||
||T1||/||T2|| : 3.3666
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.658856 |
|
||
| 3 2 | 1 1 | 11 | | -0.658856 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.198188 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.057378 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.057378 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
|
||
Printed all single excitations greater than 0.191721
|
||
|
||
|
||
Printed all double excitations greater than 0.056948
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.452181
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.392335 10.675983
|
||
2 0.430954 11.726866
|
||
3 0.452229 12.305775
|
||
|
||
Converged root to diff. -0.000048 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -123.938105869663673
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 42.3023 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5334 % / 56.1644 %
|
||
|
||
||T1||/||T2|| : 0.8563
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.447596 |
|
||
| 3 2 | 1 1 | 11 | | -0.447596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.677778 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.197513 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.197513 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
|
||
Printed all single excitations greater than 0.130080
|
||
|
||
|
||
Printed all double excitations greater than 0.151918
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7269 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1922 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6389 % / 2.1689 %
|
||
|
||
||T1||/||T2|| : 5.8835
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.675996 |
|
||
| 3 2 | 1 1 | 11 | | 0.675996 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.044386 |
|
||
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.033956 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.037786 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.037786 |
|
||
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.033956 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.044386 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
|
||
Printed all single excitations greater than 0.197172
|
||
|
||
|
||
Printed all double excitations greater than 0.033513
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3058 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8773 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7101 % / 7.4126 %
|
||
|
||
||T1||/||T2|| : 3.3632
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.658807 |
|
||
| 3 2 | 1 1 | 11 | | -0.658807 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.198665 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.057540 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.057540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
|
||
Printed all single excitations greater than 0.191705
|
||
|
||
|
||
Printed all double excitations greater than 0.057001
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.430954
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.392564 10.682204
|
||
2 0.430970 11.727287
|
||
|
||
Converged root to diff. -0.000015 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -123.959364893290271
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6822 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 42.5067 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5239 % / 55.9694 %
|
||
|
||
||T1||/||T2|| : 0.8598
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.448677 |
|
||
| 3 2 | 1 1 | 11 | | -0.448677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.676602 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.197221 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.197221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
|
||
Printed all single excitations greater than 0.130394
|
||
|
||
|
||
Printed all double excitations greater than 0.151649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2029 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6372 % / 2.1599 %
|
||
|
||
||T1||/||T2|| : 5.8951
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.676040 |
|
||
| 3 2 | 1 1 | 11 | | 0.676040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.044225 |
|
||
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.033880 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.037623 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.037623 |
|
||
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.033880 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.044225 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
|
||
Printed all single excitations greater than 0.197183
|
||
|
||
|
||
Printed all double excitations greater than 0.033449
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.392564
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.392971 10.693277
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.392971
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.392969 10.693223
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -123.997366057340940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6932 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 42.8713 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5087 % / 55.6200 %
|
||
|
||
||T1||/||T2|| : 0.8663
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.450599 |
|
||
| 3 2 | 1 1 | 11 | | -0.450599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.674471 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.196704 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.196704 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
|
||
Printed all single excitations greater than 0.130952
|
||
|
||
|
||
Printed all double excitations greater than 0.151167
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -124.1083821692
|
||
Total MP2 energy: -124.3680373265
|
||
Total CC2 energy: -124.3731942976
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3945496 | 10.73624 | 86593.628 | 97.32 |
|
||
| ^1A1 | 2 | 0.4386515 | 11.93632 | 96272.880 | 95.13 |
|
||
| ^1A1 | 3 | 0.4919135 | 13.38565 | 107962.526 | 93.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.3460969 | 9.41778 | 75959.497 | 99.49 |
|
||
| ^3A1 | 2 | 0.4108696 | 11.18033 | 90175.453 | 98.37 |
|
||
| ^3A1 | 3 | 0.4258134 | 11.58697 | 93455.241 | 98.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2464442 | 6.70609 | 54088.247 | 97.52 |
|
||
| ^1B1 | 2 | 0.5358710 | 14.58179 | 117610.087 | 96.28 |
|
||
| ^1B1 | 3 | 0.5540010 | 15.07513 | 121589.168 | 94.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1289083 | 3.50777 | 28292.102 | 99.73 |
|
||
| ^3B1 | 2 | 0.5112006 | 13.91048 | 112195.564 | 99.25 |
|
||
| ^3B1 | 3 | 0.5260147 | 14.31359 | 115446.885 | 98.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2464442 | 6.70609 | 54088.247 | 97.52 |
|
||
| ^1B2 | 2 | 0.5358710 | 14.58179 | 117610.087 | 96.28 |
|
||
| ^1B2 | 3 | 0.5540010 | 15.07513 | 121589.168 | 94.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1289083 | 3.50777 | 28292.102 | 99.73 |
|
||
| ^3B2 | 2 | 0.5112006 | 13.91048 | 112195.564 | 99.25 |
|
||
| ^3B2 | 3 | 0.5260147 | 14.31359 | 115446.885 | 98.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4384351 | 11.93043 | 96225.390 | 94.30 |
|
||
| ^1A2 | 2 | 0.4386526 | 11.93634 | 96273.113 | 93.65 |
|
||
| ^1A2 | 3 | 0.7977409 | 21.70763 | 175083.889 | 92.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4258179 | 11.58709 | 93456.216 | 98.20 |
|
||
| ^3A2 | 2 | 0.4369233 | 11.88929 | 95893.581 | 97.97 |
|
||
| ^3A2 | 3 | 0.7981565 | 21.71894 | 175175.095 | 97.54 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -123.9786446917
|
||
2 ^1A1 -123.9345427775
|
||
3 ^1A1 -123.8812808308
|
||
1 ^3A1 -124.0270973625
|
||
2 ^3A1 -123.9623246983
|
||
3 ^3A1 -123.9473808840
|
||
1 ^1B1 -124.1267501068
|
||
2 ^1B1 -123.8373233058
|
||
3 ^1B1 -123.8191932804
|
||
1 ^3B1 -124.2442859947
|
||
2 ^3B1 -123.8619936914
|
||
3 ^3B1 -123.8471795815
|
||
1 ^1B2 -124.1267501068
|
||
2 ^1B2 -123.8373233058
|
||
3 ^1B2 -123.8191932804
|
||
1 ^3B2 -124.2442859947
|
||
2 ^3B2 -123.8619936914
|
||
3 ^3B2 -123.8471795815
|
||
1 ^1A2 -123.9347591548
|
||
2 ^1A2 -123.9345417145
|
||
3 ^1A2 -123.5754533931
|
||
1 ^3A2 -123.9473764406
|
||
2 ^3A2 -123.9362709896
|
||
3 ^3A2 -123.5750378275
|
||
|
||
|
||
Total SCF energy: -124.1083821692
|
||
Total RSTAR energy: -124.3731942976
|
||
Total CCSD energy: -124.3831301874
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3982282 | 10.83634 | 87400.991 | 94.98 |
|
||
| ^1A1 | 2 | 0.4263881 | 11.60261 | 93581.372 | 70.27 |
|
||
| ^1A1 | 3 | 0.4788716 | 13.03076 | 105100.167 | 48.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.3530134 | 9.60598 | 77477.484 | 99.08 |
|
||
| ^3A1 | 2 | 0.4139761 | 11.26486 | 90857.262 | 98.24 |
|
||
| ^3A1 | 3 | 0.4309721 | 11.72735 | 94587.439 | 98.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2468701 | 6.71768 | 54181.728 | 95.13 |
|
||
| ^1B1 | 2 | 0.5264869 | 14.32644 | 115550.523 | 88.31 |
|
||
| ^1B1 | 3 | 0.5600939 | 15.24093 | 122926.410 | 90.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1368236 | 3.72316 | 30029.318 | 99.52 |
|
||
| ^3B1 | 2 | 0.5184439 | 14.10758 | 113785.283 | 99.01 |
|
||
| ^3B1 | 3 | 0.5319156 | 14.47416 | 116741.977 | 97.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2468701 | 6.71768 | 54181.728 | 95.13 |
|
||
| ^1B2 | 2 | 0.5264869 | 14.32644 | 115550.523 | 88.31 |
|
||
| ^1B2 | 3 | 0.5600939 | 15.24093 | 122926.410 | 90.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1368236 | 3.72316 | 30029.318 | 99.52 |
|
||
| ^3B2 | 2 | 0.5184439 | 14.10758 | 113785.283 | 99.01 |
|
||
| ^3B2 | 3 | 0.5319156 | 14.47416 | 116741.977 | 97.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4263883 | 11.60262 | 93581.415 | 58.71 |
|
||
| ^1A2 | 2 | 0.4451378 | 12.11282 | 97696.453 | 94.03 |
|
||
| ^1A2 | 3 | 0.4788717 | 13.03076 | 105100.188 | 35.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4152900 | 11.30062 | 91145.628 | 72.82 |
|
||
| ^3A2 | 2 | 0.4309704 | 11.72730 | 94587.078 | 98.12 |
|
||
| ^3A2 | 3 | 0.4650305 | 12.65412 | 102062.394 | 81.45 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -123.9849019658
|
||
2 ^1A1 -123.9567420777
|
||
3 ^1A1 -123.9042585856
|
||
1 ^3A1 -124.0301167908
|
||
2 ^3A1 -123.9691540384
|
||
3 ^3A1 -123.9521580989
|
||
1 ^1B1 -124.1362600680
|
||
2 ^1B1 -123.8566432608
|
||
3 ^1B1 -123.8230362466
|
||
1 ^3B1 -124.2463065466
|
||
2 ^3B1 -123.8646862884
|
||
3 ^3B1 -123.8512145971
|
||
1 ^1B2 -124.1362600680
|
||
2 ^1B2 -123.8566432608
|
||
3 ^1B2 -123.8230362466
|
||
1 ^3B2 -124.2463065466
|
||
2 ^3B2 -123.8646862884
|
||
3 ^3B2 -123.8512145971
|
||
1 ^1A2 -123.9567418815
|
||
2 ^1A2 -123.9379923920
|
||
3 ^1A2 -123.9042584916
|
||
1 ^3A2 -123.9678401461
|
||
2 ^3A2 -123.9521597443
|
||
3 ^3A2 -123.9180997007
|
||
|
||
|
||
Total SCF energy: -124.1083821692
|
||
Total RSTAR energy: -124.3831301874
|
||
Total CC3 energy: -124.3903347847
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3908661 | 10.63601 | 85785.186 | 93.79 |
|
||
| ^1A1 | 2 | 0.4120504 | 11.21246 | 90434.600 | 46.82 |
|
||
| ^1A1 | 3 | 0.4616217 | 12.56137 | 101314.259 | 70.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.3463891 | 9.42573 | 76023.627 | 98.84 |
|
||
| ^3A1 | 2 | 0.4153936 | 11.30343 | 91168.352 | 97.43 |
|
||
| ^3A1 | 3 | 0.4309779 | 11.72750 | 94588.707 | 97.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2447170 | 6.65909 | 53709.172 | 94.60 |
|
||
| ^1B1 | 2 | 0.5213469 | 14.18657 | 114422.411 | 84.34 |
|
||
| ^1B1 | 3 | 0.5511219 | 14.99679 | 120957.271 | 80.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1367037 | 3.71990 | 30002.996 | 99.44 |
|
||
| ^3B1 | 2 | 0.5158463 | 14.03689 | 113215.166 | 98.50 |
|
||
| ^3B1 | 3 | 0.5214590 | 14.18962 | 114447.022 | 87.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2447170 | 6.65909 | 53709.172 | 94.60 |
|
||
| ^1B2 | 2 | 0.5213469 | 14.18657 | 114422.411 | 84.34 |
|
||
| ^1B2 | 3 | 0.5511219 | 14.99679 | 120957.271 | 80.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1367037 | 3.71990 | 30002.996 | 99.44 |
|
||
| ^3B2 | 2 | 0.5158463 | 14.03689 | 113215.166 | 98.50 |
|
||
| ^3B2 | 3 | 0.5214590 | 14.18962 | 114447.022 | 87.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4120503 | 11.21246 | 90434.582 | 33.95 |
|
||
| ^1A2 | 2 | 0.4434258 | 12.06623 | 97320.723 | 91.09 |
|
||
| ^1A2 | 3 | 0.4616208 | 12.56134 | 101314.054 | 58.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3929687 | 10.69322 | 86246.666 | 42.87 |
|
||
| ^3A2 | 2 | 0.4309699 | 11.72729 | 94586.957 | 97.20 |
|
||
| ^3A2 | 3 | 0.4522289 | 12.30577 | 99252.774 | 91.88 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -123.9994687137
|
||
2 ^1A1 -123.9782844249
|
||
3 ^1A1 -123.9287130508
|
||
1 ^3A1 -124.0439456477
|
||
2 ^3A1 -123.9749412032
|
||
3 ^3A1 -123.9593569217
|
||
1 ^1B1 -124.1456177871
|
||
2 ^1B1 -123.8689879132
|
||
3 ^1B1 -123.8392129012
|
||
1 ^3B1 -124.2536310761
|
||
2 ^3B1 -123.8744885266
|
||
3 ^3B1 -123.8688757773
|
||
1 ^1B2 -124.1456177871
|
||
2 ^1B2 -123.8689879132
|
||
3 ^1B2 -123.8392129012
|
||
1 ^3B2 -124.2536310761
|
||
2 ^3B2 -123.8744885266
|
||
3 ^3B2 -123.8688757773
|
||
1 ^1A2 -123.9782845053
|
||
2 ^1A2 -123.9469089377
|
||
3 ^1A2 -123.9287139844
|
||
1 ^3A2 -123.9973660573
|
||
2 ^3A2 -123.9593648933
|
||
3 ^3A2 -123.9381058697
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1453.167 192.999
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 15:36:04 2019
|
||
Host name : nazare065.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 24 minutes 13 seconds
|
||
Total wall time used in DALTON: 3 minutes 13 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 15:36:04 2019
|
||
Host name : nazare065.cluster
|