9633 lines
441 KiB
Plaintext
9633 lines
441 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
|
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
|
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is not to be reproduced for further distribution without
|
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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|
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Jan 22 19:20:43 2020
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Host name : nazare086.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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||
.CC
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*CC INP
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.CC2
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||
.CCSD
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||
.CC3
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*CCEXCI
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.NCCEXCI
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3 3 3 3
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3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVQZ
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CO/Scan
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Dalton Run w/o symmetry
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AtomTypes=2 Charge=0 Cartesian
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Charge=1.0 Atoms=1
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H 0.0000000 0.0000000000 0.000
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Charge=17.0 Atoms=1
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Cl 0.00000000 0.0000000000 2.800
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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|
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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HERMIT 1- and 2-electron integral sections will be executed
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||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 1.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 1 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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Atomic type no. 2
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--------------------
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Nuclear charge: 17.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 17 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
|
||
|
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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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17 : 0.00000000 0.00000000 0.07843720 Isotope 1
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1 : 0.00000000 0.00000000 -2.72156280 Isotope 1
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||
|
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The following elements were found: X Y
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||
|
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|
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SYMGRP: Point group information
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-------------------------------
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@ 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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||
|
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* Character table
|
||
|
||
| 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
|
||
---------------
|
||
|
||
H 1.007825
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||
Cl 34.968853
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||
|
||
Total mass: 35.976678 amu
|
||
Natural abundance: 75.759 %
|
||
|
||
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-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
|
||
Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 139 109
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.7215627969
|
||
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0784372031
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H z 3
|
||
2 Cl z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 H x 1
|
||
4 Cl x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 H y 2
|
||
6 Cl y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
H Cl
|
||
------ ------
|
||
H : 0.000000
|
||
Cl : 1.481696 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
|
||
between atoms 2 and 1, "Cl " and "H ".
|
||
|
||
Min HX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: Cl H 1.481696
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 2.150621 0.000000 1.000000 0.000000
|
||
IC 2.150621 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 234992.18 MHz ( 7.838495 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 6.071428571429 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 48 25 25 11
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H s 1
|
||
2 H s 2
|
||
3 H s 3
|
||
4 H s 4
|
||
5 H pz 7
|
||
6 H pz 10
|
||
7 H pz 13
|
||
8 H dxx 14
|
||
9 H dyy 17
|
||
10 H dzz 19
|
||
11 H dxx 20
|
||
12 H dyy 23
|
||
13 H dzz 25
|
||
14 H fxxz 28
|
||
15 H fyyz 33
|
||
16 H fzzz 35
|
||
17 Cl s 36
|
||
18 Cl s 37
|
||
19 Cl s 38
|
||
20 Cl s 39
|
||
21 Cl s 40
|
||
22 Cl s 41
|
||
23 Cl pz 44
|
||
24 Cl pz 47
|
||
25 Cl pz 50
|
||
26 Cl pz 53
|
||
27 Cl pz 56
|
||
28 Cl dxx 57
|
||
29 Cl dyy 60
|
||
30 Cl dzz 62
|
||
31 Cl dxx 63
|
||
32 Cl dyy 66
|
||
33 Cl dzz 68
|
||
34 Cl dxx 69
|
||
35 Cl dyy 72
|
||
36 Cl dzz 74
|
||
37 Cl fxxz 77
|
||
38 Cl fyyz 82
|
||
39 Cl fzzz 84
|
||
40 Cl fxxz 87
|
||
41 Cl fyyz 92
|
||
42 Cl fzzz 94
|
||
43 Cl g500 95
|
||
44 Cl g500 98
|
||
45 Cl g500 100
|
||
46 Cl g500 105
|
||
47 Cl g500 107
|
||
48 Cl g500 109
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
49 H px 5
|
||
50 H px 8
|
||
51 H px 11
|
||
52 H dxz 16
|
||
53 H dxz 22
|
||
54 H fxxx 26
|
||
55 H fxyy 29
|
||
56 H fxzz 31
|
||
57 Cl px 42
|
||
58 Cl px 45
|
||
59 Cl px 48
|
||
60 Cl px 51
|
||
61 Cl px 54
|
||
62 Cl dxz 59
|
||
63 Cl dxz 65
|
||
64 Cl dxz 71
|
||
65 Cl fxxx 75
|
||
66 Cl fxyy 78
|
||
67 Cl fxzz 80
|
||
68 Cl fxxx 85
|
||
69 Cl fxyy 88
|
||
70 Cl fxzz 90
|
||
71 Cl g500 97
|
||
72 Cl g500 102
|
||
73 Cl g500 104
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
74 H py 6
|
||
75 H py 9
|
||
76 H py 12
|
||
77 H dyz 18
|
||
78 H dyz 24
|
||
79 H fxxy 27
|
||
80 H fyyy 32
|
||
81 H fyzz 34
|
||
82 Cl py 43
|
||
83 Cl py 46
|
||
84 Cl py 49
|
||
85 Cl py 52
|
||
86 Cl py 55
|
||
87 Cl dyz 61
|
||
88 Cl dyz 67
|
||
89 Cl dyz 73
|
||
90 Cl fxxy 76
|
||
91 Cl fyyy 81
|
||
92 Cl fyzz 83
|
||
93 Cl fxxy 86
|
||
94 Cl fyyy 91
|
||
95 Cl fyzz 93
|
||
96 Cl g500 99
|
||
97 Cl g500 106
|
||
98 Cl g500 108
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
99 H dxy 15
|
||
100 H dxy 21
|
||
101 H fxyz 30
|
||
102 Cl dxy 58
|
||
103 Cl dxy 64
|
||
104 Cl dxy 70
|
||
105 Cl fxyz 79
|
||
106 Cl fxyz 89
|
||
107 Cl g500 96
|
||
108 Cl g500 101
|
||
109 Cl g500 103
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z -1.38813034 -3.52827518 -11.76905917
|
||
|
||
|
||
Time used in DERHAM is 0.13 seconds
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 4120185 ( 22.9% )
|
||
HERMIT - Megabytes written: 47.178
|
||
|
||
Time used in TWOINT is 2.03 seconds
|
||
Total CPU time used in HERMIT: 2.36 seconds
|
||
Total wall time used in HERMIT: 0.61 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 9 3 3 1
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-104.884288 -10.685276 -8.072520 -2.445829 -0.685549
|
||
-0.301842 -0.222224 -0.158249 -0.020371
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-8.072200 -0.506400 -0.055556
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-8.072200 -0.506400 -0.055556
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 4
|
||
-0.055556
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 19:20:43 2020
|
||
Host name : nazare086.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 18
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 109 | 48 25 25 11
|
||
@ Number of basis functions 109 | 48 25 25 11
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 5 2 2 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 18 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 0.81 seconds
|
||
WALL time used in FORMSUP is 0.23 seconds
|
||
@ 1 -460.018662507 1.43D+00 -4.60D+02 5 2 2 0
|
||
Virial theorem: -V/T = 2.004101
|
||
@ MULPOP H 0.11; Cl -0.11;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -460.084698857 2.67D-01 -6.60D-02 5 2 2 0
|
||
Virial theorem: -V/T = 1.999564
|
||
@ MULPOP H 0.18; Cl -0.18;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -460.089494969 8.02D-02 -4.80D-03 5 2 2 0
|
||
Virial theorem: -V/T = 2.000841
|
||
@ MULPOP H 0.18; Cl -0.18;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -460.090068517 2.30D-02 -5.74D-04 5 2 2 0
|
||
Virial theorem: -V/T = 2.000466
|
||
@ MULPOP H 0.19; Cl -0.19;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -460.090171318 6.43D-03 -1.03D-04 5 2 2 0
|
||
Virial theorem: -V/T = 2.000508
|
||
@ MULPOP H 0.20; Cl -0.20;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -460.090179975 1.51D-03 -8.66D-06 5 2 2 0
|
||
Virial theorem: -V/T = 2.000513
|
||
@ MULPOP H 0.20; Cl -0.20;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -460.090180314 3.20D-04 -3.38D-07 5 2 2 0
|
||
Virial theorem: -V/T = 2.000516
|
||
@ MULPOP H 0.21; Cl -0.21;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -460.090180331 8.08D-05 -1.68D-08 5 2 2 0
|
||
Virial theorem: -V/T = 2.000515
|
||
@ MULPOP H 0.21; Cl -0.21;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -460.090180332 1.04D-05 -9.39D-10 5 2 2 0
|
||
Virial theorem: -V/T = 2.000515
|
||
@ MULPOP H 0.21; Cl -0.21;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -460.090180332 1.02D-06 -1.14D-11 5 2 2 0
|
||
Virial theorem: -V/T = 2.000515
|
||
@ MULPOP H 0.21; Cl -0.21;
|
||
-----------------------------------------------------------------------------
|
||
@ 11 -460.090180332 3.08D-07 -2.27D-13 5 2 2 0
|
||
|
||
@ *** DIIS converged in 11 iterations !
|
||
@ Converged SCF energy, gradient: -460.090180331626 3.08D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 18
|
||
Orbital occupations : 5 2 2 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -104.85642202 -10.57805695 -8.04479878 -1.08613771 -0.58119752
|
||
0.06703496 0.24101494 0.25377388 0.37456970 0.52075020
|
||
0.66645581 0.93889755 1.00584535 1.10591589 1.46388773
|
||
1.47768770 1.50609163 1.50666013 2.11086393 2.22914899
|
||
2.24279945 2.44714799 2.55425343 3.10863956 3.45477912
|
||
|
||
2 B1 -8.04345663 -0.47183608 0.30109154 0.42873226 0.75264963
|
||
1.14047156 1.42491776 1.56175120 1.70769827 1.98112427
|
||
2.31186185 2.80974277 3.91799758 4.01775083 4.22494911
|
||
4.29852084 4.49246563 4.69967846 6.02742372 6.20635264
|
||
7.29735660 8.61580060
|
||
|
||
3 B2 -8.04345663 -0.47183608 0.30109154 0.42873226 0.75264963
|
||
1.14047156 1.42491776 1.56175120 1.70769827 1.98112427
|
||
2.31186185 2.80974277 3.91799758 4.01775083 4.22494911
|
||
4.29852084 4.49246563 4.69967846 6.02742372 6.20635264
|
||
7.29735660 8.61580060
|
||
|
||
4 A2 0.52075020 1.47768770 1.50609163 2.22914899 3.94344413
|
||
3.96160439 4.01865624 4.32340404 6.37609523 8.16690955
|
||
8.71463052
|
||
|
||
E(LUMO) : 0.06703496 au (symmetry 1)
|
||
- E(HOMO) : -0.47183608 au (symmetry 2)
|
||
------------------------------------------
|
||
gap : 0.53887103 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 1.472 0.396
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -460.090180331626
|
||
@ Nuclear repulsion: 6.071428571429
|
||
@ Electronic energy: -466.161608903054
|
||
|
||
@ Final gradient norm: 0.000000308147
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 19:20:44 2020
|
||
Host name : nazare086.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 22Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :s 0.0000 -0.0000 0.0010 -0.2554 -0.6318 -0.5495 0.1582
|
||
2 H :s -0.0000 0.0002 -0.0001 0.0086 0.0209 -0.0360 -0.2343
|
||
3 H :s -0.0000 -0.0002 -0.0009 0.0731 0.0663 0.3945 2.0186
|
||
4 H :s 0.0000 -0.0001 -0.0002 0.0644 0.1059 -1.6144 -1.3437
|
||
5 H :pz 0.0001 0.0002 0.0002 -0.0003 -0.0046 -0.0391 -0.0560
|
||
6 H :pz -0.0002 -0.0009 -0.0007 -0.0160 -0.0066 0.1633 0.2138
|
||
7 H :pz -0.0000 -0.0001 -0.0002 -0.0097 -0.0219 -0.0989 -0.1950
|
||
10 H :dzz -0.0000 -0.0000 0.0000 -0.0009 -0.0011 -0.0023 -0.0104
|
||
11 H :dxx 0.0000 -0.0000 0.0000 -0.0013 0.0008 -0.0318 -0.1286
|
||
12 H :dyy 0.0000 -0.0000 0.0000 -0.0013 0.0008 -0.0318 -0.1286
|
||
13 H :dzz -0.0000 -0.0001 -0.0001 -0.0037 -0.0027 -0.0362 -0.1396
|
||
14 H :fxxz 0.0000 0.0001 0.0001 0.0008 -0.0006 -0.0172 -0.0209
|
||
15 H :fyyz 0.0000 0.0001 0.0001 0.0008 -0.0006 -0.0172 -0.0209
|
||
16 H :fzzz 0.0000 0.0001 0.0001 0.0005 -0.0009 -0.0156 -0.0245
|
||
17 Cl :s -1.0002 0.0001 0.0000 -0.0001 0.0002 0.0002 -0.0044
|
||
18 Cl :s -0.0024 1.0035 -0.0015 0.0022 0.0082 0.0100 -0.0787
|
||
19 Cl :s -0.0063 0.0104 0.0082 -0.9508 0.2431 0.2592 -0.2106
|
||
20 Cl :s -0.0012 -0.0095 0.0008 -0.0206 -0.0283 -0.1011 1.3980
|
||
21 Cl :s 0.0035 0.0171 -0.0008 0.0379 0.0156 -0.4813 -0.9844
|
||
22 Cl :s 0.0015 -0.0009 -0.0020 0.0237 0.1600 1.9617 -2.7910
|
||
23 Cl :pz 0.0026 0.0052 -0.9883 -0.0040 -0.0151 0.1224 -0.1636
|
||
24 Cl :pz 0.0084 0.0283 0.0373 0.0398 0.7149 -0.0372 -0.3499
|
||
25 Cl :pz -0.0049 -0.0179 -0.0238 -0.0059 0.0023 -0.5791 0.8531
|
||
26 Cl :pz -0.0051 -0.0177 -0.0249 0.0129 0.0254 0.9473 -1.5672
|
||
27 Cl :pz -0.0019 -0.0065 -0.0079 -0.0089 -0.0448 -0.9568 0.6874
|
||
28 Cl :dxx 0.0006 -0.0030 -0.0012 0.0013 0.0093 0.0089 0.0156
|
||
29 Cl :dyy 0.0006 -0.0030 -0.0012 0.0013 0.0093 0.0089 0.0156
|
||
30 Cl :dzz 0.0006 -0.0002 0.0010 -0.0044 -0.0209 -0.0226 0.1002
|
||
31 Cl :dxx 0.0000 0.0033 0.0006 -0.0037 -0.0142 -0.0286 0.2080
|
||
32 Cl :dyy 0.0000 0.0033 0.0006 -0.0037 -0.0142 -0.0286 0.2080
|
||
33 Cl :dzz -0.0001 -0.0044 -0.0055 0.0001 0.0100 0.0060 0.1182
|
||
34 Cl :dxx 0.0001 -0.0012 -0.0002 -0.0047 -0.0074 -0.1752 0.5062
|
||
35 Cl :dyy 0.0001 -0.0012 -0.0002 -0.0047 -0.0074 -0.1752 0.5062
|
||
36 Cl :dzz 0.0001 -0.0009 0.0000 -0.0068 -0.0363 -0.1412 0.6696
|
||
40 Cl :fxxz 0.0001 0.0005 0.0009 -0.0027 -0.0064 -0.1257 0.2075
|
||
41 Cl :fyyz 0.0001 0.0005 0.0009 -0.0027 -0.0064 -0.1257 0.2075
|
||
42 Cl :fzzz 0.0001 0.0004 0.0010 -0.0005 0.0003 -0.1362 0.1917
|
||
44 Cl :g500 0.0000 -0.0014 -0.0003 0.0002 0.0031 0.0040 0.0148
|
||
45 Cl :g500 0.0001 -0.0006 0.0003 -0.0007 -0.0016 -0.0043 0.0252
|
||
47 Cl :g500 0.0001 -0.0006 0.0003 -0.0007 -0.0016 -0.0043 0.0252
|
||
48 Cl :g500 0.0000 0.0001 0.0005 -0.0012 -0.0040 -0.0054 0.0249
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 H :s -0.0536 0.2328 0.0000 -0.3374 0.3448 0.9759 -2.1758
|
||
2 H :s -0.0789 0.0034 -0.0000 -0.1900 -0.0304 -0.0531 -1.3799
|
||
3 H :s 0.7937 -0.1617 0.0000 2.0736 1.4409 2.9267 6.8842
|
||
4 H :s -0.8833 -2.9503 -0.0000 -0.5114 -0.3797 2.1220 0.1724
|
||
5 H :pz 0.0259 -0.1758 0.0000 -0.4997 0.0586 0.5122 0.2791
|
||
6 H :pz -0.0835 0.5924 -0.0000 1.8381 -0.2320 -1.8616 -1.0382
|
||
7 H :pz 0.2052 -0.7273 0.0000 -1.0273 1.0870 3.8973 1.4686
|
||
8 H :dxx -0.0013 -0.0047 0.0008 -0.0061 0.0058 0.0151 -0.0208
|
||
9 H :dyy -0.0013 -0.0047 -0.0008 -0.0061 0.0058 0.0151 -0.0208
|
||
10 H :dzz -0.0033 0.0017 -0.0000 -0.0097 -0.0022 -0.0108 -0.0348
|
||
11 H :dxx -0.0369 -0.0045 -0.0056 -0.1051 0.0044 -0.0012 -0.5270
|
||
12 H :dyy -0.0369 -0.0045 0.0056 -0.1051 0.0044 -0.0012 -0.5270
|
||
13 H :dzz -0.0405 -0.0333 -0.0000 -0.0993 0.0784 0.2821 -0.4716
|
||
14 H :fxxz 0.0105 -0.0703 0.0008 -0.1794 0.0235 0.1920 0.1043
|
||
15 H :fyyz 0.0105 -0.0703 -0.0008 -0.1794 0.0235 0.1920 0.1043
|
||
16 H :fzzz 0.0066 -0.0585 0.0000 -0.1916 0.0249 0.1992 0.0952
|
||
17 Cl :s 0.0119 0.0068 -0.0000 -0.0034 0.0295 -0.0116 -0.0040
|
||
18 Cl :s 0.1992 0.1186 -0.0000 -0.0645 0.5630 -0.2285 -0.0759
|
||
19 Cl :s 0.2663 0.1063 -0.0000 -0.1862 2.1122 -0.9278 -0.2215
|
||
20 Cl :s -4.0444 -2.7167 -0.0000 1.5735 -11.0384 5.5486 1.6014
|
||
21 Cl :s 1.8399 -0.2973 0.0000 -1.0983 12.0951 -5.2315 -2.3676
|
||
22 Cl :s 10.6272 11.5284 0.0000 -3.0296 14.1556 -12.9015 -2.5631
|
||
23 Cl :pz -0.4024 0.8304 -0.0000 -0.4593 -0.3304 -0.1016 -0.9376
|
||
24 Cl :pz -1.6506 3.3627 -0.0000 -1.5937 -0.7986 0.1059 -3.0053
|
||
25 Cl :pz 2.0731 -3.8234 0.0000 2.2759 2.5158 1.4328 5.3694
|
||
26 Cl :pz -3.8073 6.3847 0.0000 -4.1830 -4.9771 -2.0484 -9.3835
|
||
27 Cl :pz 1.2391 -3.9525 0.0000 1.4055 0.7877 2.3338 2.2414
|
||
28 Cl :dxx -0.1172 -0.0653 -0.0682 0.0865 -0.2916 0.1412 0.0727
|
||
29 Cl :dyy -0.1172 -0.0653 0.0682 0.0865 -0.2916 0.1412 0.0727
|
||
30 Cl :dzz -0.1055 -0.0897 0.0000 -0.0514 -0.2670 0.0460 -0.0150
|
||
31 Cl :dxx -0.5319 -0.3878 -0.0529 0.2103 -1.4767 0.7453 0.1494
|
||
32 Cl :dyy -0.5319 -0.3878 0.0529 0.2103 -1.4767 0.7453 0.1494
|
||
33 Cl :dzz -0.5651 -0.3271 -0.0000 0.1859 -1.5205 0.9308 0.3248
|
||
34 Cl :dxx -1.8169 -1.6704 -0.4864 0.8764 -3.4579 2.4351 0.3801
|
||
35 Cl :dyy -1.8169 -1.6704 0.4864 0.8764 -3.4579 2.4351 0.3801
|
||
36 Cl :dzz -1.9295 -1.2773 -0.0000 0.0454 -4.1914 0.4055 0.1382
|
||
37 Cl :fxxz 0.0175 -0.0234 -0.0003 0.0136 0.0318 0.0302 0.0461
|
||
38 Cl :fyyz 0.0175 -0.0234 0.0003 0.0136 0.0318 0.0302 0.0461
|
||
39 Cl :fzzz 0.0098 -0.0080 -0.0000 0.0111 0.0201 0.0039 0.0297
|
||
40 Cl :fxxz 0.4959 -0.8255 0.0050 0.5211 0.7039 0.4178 1.2903
|
||
41 Cl :fyyz 0.4959 -0.8255 -0.0050 0.5211 0.7039 0.4178 1.2903
|
||
42 Cl :fzzz 0.5140 -0.8888 0.0000 0.5504 0.7956 0.6675 1.4324
|
||
43 Cl :g500 -0.0323 -0.0160 0.0084 0.0113 -0.0836 0.0343 0.0249
|
||
44 Cl :g500 -0.0646 -0.0319 -0.0000 0.0226 -0.1672 0.0686 0.0498
|
||
45 Cl :g500 -0.0597 -0.0482 0.0071 0.0305 -0.1472 0.0708 0.0063
|
||
46 Cl :g500 -0.0323 -0.0160 -0.0084 0.0113 -0.0836 0.0343 0.0249
|
||
47 Cl :g500 -0.0597 -0.0482 -0.0071 0.0305 -0.1472 0.0708 0.0063
|
||
48 Cl :g500 -0.0261 -0.0299 0.0000 0.0136 -0.0728 0.0086 -0.0079
|
||
|
||
Orbital 15
|
||
1 H :s -0.0944
|
||
2 H :s -0.6231
|
||
3 H :s 3.0461
|
||
4 H :s -0.6273
|
||
5 H :pz 0.7307
|
||
6 H :pz -2.9348
|
||
7 H :pz 2.2745
|
||
11 H :dxx -0.1500
|
||
12 H :dyy -0.1500
|
||
13 H :dzz -0.0220
|
||
14 H :fxxz 0.2489
|
||
15 H :fyyz 0.2489
|
||
16 H :fzzz 0.3046
|
||
18 Cl :s 0.1373
|
||
19 Cl :s 0.5265
|
||
20 Cl :s -3.5563
|
||
21 Cl :s 2.6900
|
||
22 Cl :s 5.7803
|
||
23 Cl :pz 2.3593
|
||
24 Cl :pz 7.7651
|
||
25 Cl :pz -12.0174
|
||
26 Cl :pz 22.0398
|
||
27 Cl :pz -3.7781
|
||
28 Cl :dxx 0.1186
|
||
29 Cl :dyy 0.1186
|
||
30 Cl :dzz -0.4987
|
||
31 Cl :dxx -0.8182
|
||
32 Cl :dyy -0.8182
|
||
33 Cl :dzz 0.2761
|
||
34 Cl :dxx -1.5421
|
||
35 Cl :dyy -1.5421
|
||
36 Cl :dzz -1.3677
|
||
37 Cl :fxxz -0.0793
|
||
38 Cl :fyyz -0.0793
|
||
39 Cl :fzzz -0.0520
|
||
40 Cl :fxxz -2.7381
|
||
41 Cl :fyyz -2.7381
|
||
42 Cl :fzzz -2.8531
|
||
43 Cl :g500 0.0381
|
||
44 Cl :g500 0.0762
|
||
45 Cl :g500 -0.1272
|
||
46 Cl :g500 0.0381
|
||
47 Cl :g500 -0.1272
|
||
48 Cl :g500 -0.1683
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :px 0.0000 -0.0048 0.0208 -0.4414 -0.6835 -0.1141 0.6306
|
||
2 H :px -0.0001 0.0064 -0.0735 1.5851 2.5096 0.4458 -2.3936
|
||
3 H :px -0.0001 -0.0216 0.0466 -0.9246 -1.7784 -0.2066 0.3205
|
||
4 H :dxz 0.0000 -0.0005 -0.0004 -0.0022 0.0054 0.0007 0.0154
|
||
5 H :dxz -0.0000 -0.0034 -0.0070 0.0062 -0.0341 0.0178 -0.1270
|
||
6 H :fxxx 0.0000 -0.0012 0.0074 -0.1647 -0.2544 -0.0427 0.2407
|
||
7 H :fxyy 0.0000 -0.0012 0.0074 -0.1647 -0.2544 -0.0427 0.2407
|
||
8 H :fxzz 0.0000 -0.0017 0.0094 -0.1665 -0.2593 -0.0503 0.2504
|
||
9 Cl :px -1.0010 0.0074 -1.2381 -0.0719 -0.0281 3.2981 0.2323
|
||
10 Cl :px 0.0005 -0.9492 -4.7569 -0.2197 -0.0425 10.5852 0.8006
|
||
11 Cl :px 0.0030 -0.0264 5.3741 0.3091 0.2457 -15.9221 -0.9555
|
||
12 Cl :px 0.0018 0.0243 -8.5041 -0.4575 -0.5477 26.2620 1.3153
|
||
13 Cl :px 0.0002 -0.0343 3.2790 0.4408 0.5701 -4.8452 -0.3533
|
||
14 Cl :dxz 0.0029 0.0040 -0.0002 0.1247 -0.1158 -0.0246 0.7393
|
||
15 Cl :dxz -0.0082 -0.0026 -0.0143 -0.0007 -0.0668 0.0428 -1.3069
|
||
16 Cl :dxz 0.0001 0.0082 -0.0357 0.5204 -1.0962 -0.0361 -0.9551
|
||
17 Cl :fxxx -0.0003 0.0008 0.0169 0.0028 0.0053 -0.0664 -0.0051
|
||
18 Cl :fxyy -0.0003 0.0008 0.0169 0.0028 0.0053 -0.0664 -0.0051
|
||
19 Cl :fxzz -0.0006 -0.0007 0.0151 -0.0081 -0.0097 -0.0673 0.0134
|
||
20 Cl :fxxx -0.0002 -0.0031 1.1471 0.0594 0.0684 -3.6086 -0.1313
|
||
21 Cl :fxyy -0.0002 -0.0031 1.1471 0.0594 0.0684 -3.6086 -0.1313
|
||
22 Cl :fxzz -0.0001 -0.0077 1.1499 0.0745 0.1002 -3.6195 -0.4081
|
||
23 Cl :g500 0.0008 0.0005 0.0026 -0.0008 0.0142 -0.0075 0.2481
|
||
24 Cl :g500 0.0008 0.0005 0.0026 -0.0008 0.0142 -0.0075 0.2481
|
||
25 Cl :g500 0.0008 0.0007 0.0020 0.0051 0.0108 -0.0065 0.2400
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 H :px 0.0000 -0.7038 -2.1359 -0.1766 -0.1049
|
||
2 H :px -0.0000 2.7118 8.1366 0.6709 0.3758
|
||
3 H :px -0.0000 -1.3423 -1.5509 -0.2217 -1.1810
|
||
4 H :dxz 0.0000 -0.0031 0.0175 0.0082 0.1497
|
||
5 H :dxz -0.0000 -0.0272 -0.1252 -0.0420 -1.5253
|
||
6 H :fxxx 0.0009 -0.2618 -0.8116 -0.0673 -0.0411
|
||
7 H :fxyy -0.0028 -0.2618 -0.8116 -0.0673 -0.0411
|
||
8 H :fxzz 0.0000 -0.2898 -0.7956 -0.0641 -0.0382
|
||
9 Cl :px -0.0000 0.0726 -0.3017 0.9974 0.2560
|
||
10 Cl :px -0.0000 0.1833 -1.0698 4.6385 0.8214
|
||
11 Cl :px 0.0000 -0.0903 1.6836 -11.3842 -0.3493
|
||
12 Cl :px 0.0000 -0.2825 -3.1302 30.7985 -0.7362
|
||
13 Cl :px 0.0000 0.2741 0.6928 -2.6929 -0.0438
|
||
14 Cl :dxz 0.0000 0.5423 0.1581 0.0271 -0.2231
|
||
15 Cl :dxz -0.0000 -0.8841 -0.2018 -0.0564 0.3416
|
||
16 Cl :dxz 0.0000 -1.0608 -0.1238 -0.0891 -0.9525
|
||
17 Cl :fxxx -0.0216 0.0162 0.0037 -0.1840 0.0265
|
||
18 Cl :fxyy 0.0649 0.0162 0.0037 -0.1840 0.0265
|
||
19 Cl :fxzz -0.0000 -0.0449 0.0473 -0.1800 -0.0646
|
||
20 Cl :fxxx 0.2167 -0.1070 0.5229 -4.2012 -0.0040
|
||
21 Cl :fxyy -0.6501 -0.1070 0.5229 -4.2012 -0.0040
|
||
22 Cl :fxzz -0.0000 0.6450 0.0657 -4.1667 0.7976
|
||
23 Cl :g500 -0.0007 0.1734 0.0404 0.0099 -0.0539
|
||
24 Cl :g500 0.0021 0.1734 0.0404 0.0099 -0.0539
|
||
25 Cl :g500 0.0000 0.1712 0.0270 0.0093 -0.0146
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :py 0.0000 -0.0048 0.0208 -0.4414 -0.6835 -0.1141 0.6306
|
||
2 H :py -0.0001 0.0064 -0.0735 1.5851 2.5096 0.4458 -2.3936
|
||
3 H :py -0.0001 -0.0216 0.0466 -0.9246 -1.7784 -0.2066 0.3205
|
||
4 H :dyz 0.0000 -0.0005 -0.0004 -0.0022 0.0054 0.0007 0.0154
|
||
5 H :dyz -0.0000 -0.0034 -0.0070 0.0062 -0.0341 0.0178 -0.1270
|
||
6 H :fxxy 0.0000 -0.0012 0.0074 -0.1647 -0.2544 -0.0427 0.2407
|
||
7 H :fyyy 0.0000 -0.0012 0.0074 -0.1647 -0.2544 -0.0427 0.2407
|
||
8 H :fyzz 0.0000 -0.0017 0.0094 -0.1665 -0.2593 -0.0503 0.2504
|
||
9 Cl :py -1.0010 0.0074 -1.2381 -0.0719 -0.0281 3.2981 0.2323
|
||
10 Cl :py 0.0005 -0.9492 -4.7569 -0.2197 -0.0425 10.5852 0.8006
|
||
11 Cl :py 0.0030 -0.0264 5.3741 0.3091 0.2457 -15.9221 -0.9555
|
||
12 Cl :py 0.0018 0.0243 -8.5041 -0.4575 -0.5477 26.2620 1.3153
|
||
13 Cl :py 0.0002 -0.0343 3.2790 0.4408 0.5701 -4.8452 -0.3533
|
||
14 Cl :dyz 0.0029 0.0040 -0.0002 0.1247 -0.1158 -0.0246 0.7393
|
||
15 Cl :dyz -0.0082 -0.0026 -0.0143 -0.0007 -0.0668 0.0428 -1.3069
|
||
16 Cl :dyz 0.0001 0.0082 -0.0357 0.5204 -1.0962 -0.0361 -0.9551
|
||
17 Cl :fxxy -0.0003 0.0008 0.0169 0.0028 0.0053 -0.0664 -0.0051
|
||
18 Cl :fyyy -0.0003 0.0008 0.0169 0.0028 0.0053 -0.0664 -0.0051
|
||
19 Cl :fyzz -0.0006 -0.0007 0.0151 -0.0081 -0.0097 -0.0673 0.0134
|
||
20 Cl :fxxy -0.0002 -0.0031 1.1471 0.0594 0.0684 -3.6086 -0.1313
|
||
21 Cl :fyyy -0.0002 -0.0031 1.1471 0.0594 0.0684 -3.6086 -0.1313
|
||
22 Cl :fyzz -0.0001 -0.0077 1.1499 0.0745 0.1002 -3.6195 -0.4081
|
||
23 Cl :g500 0.0008 0.0005 0.0026 -0.0008 0.0142 -0.0075 0.2481
|
||
24 Cl :g500 0.0008 0.0005 0.0026 -0.0008 0.0142 -0.0075 0.2481
|
||
25 Cl :g500 0.0008 0.0007 0.0020 0.0051 0.0108 -0.0065 0.2400
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 H :py 0.0000 -0.7038 -2.1359 -0.1766 -0.1049
|
||
2 H :py -0.0000 2.7118 8.1366 0.6709 0.3758
|
||
3 H :py -0.0000 -1.3423 -1.5509 -0.2217 -1.1810
|
||
4 H :dyz 0.0000 -0.0031 0.0175 0.0082 0.1497
|
||
5 H :dyz -0.0000 -0.0272 -0.1252 -0.0420 -1.5253
|
||
6 H :fxxy -0.0028 -0.2618 -0.8116 -0.0673 -0.0411
|
||
7 H :fyyy 0.0009 -0.2618 -0.8116 -0.0673 -0.0411
|
||
8 H :fyzz -0.0000 -0.2898 -0.7956 -0.0641 -0.0382
|
||
9 Cl :py -0.0000 0.0726 -0.3017 0.9974 0.2560
|
||
10 Cl :py -0.0000 0.1833 -1.0698 4.6385 0.8214
|
||
11 Cl :py 0.0000 -0.0903 1.6836 -11.3842 -0.3493
|
||
12 Cl :py 0.0000 -0.2825 -3.1302 30.7985 -0.7362
|
||
13 Cl :py 0.0000 0.2741 0.6928 -2.6929 -0.0438
|
||
14 Cl :dyz -0.0000 0.5423 0.1581 0.0271 -0.2231
|
||
15 Cl :dyz -0.0000 -0.8841 -0.2018 -0.0564 0.3416
|
||
16 Cl :dyz 0.0000 -1.0608 -0.1238 -0.0891 -0.9525
|
||
17 Cl :fxxy 0.0649 0.0162 0.0037 -0.1840 0.0265
|
||
18 Cl :fyyy -0.0216 0.0162 0.0037 -0.1840 0.0265
|
||
19 Cl :fyzz -0.0000 -0.0449 0.0473 -0.1800 -0.0646
|
||
20 Cl :fxxy -0.6501 -0.1070 0.5229 -4.2012 -0.0040
|
||
21 Cl :fyyy 0.2167 -0.1070 0.5229 -4.2012 -0.0040
|
||
22 Cl :fyzz -0.0000 0.6450 0.0657 -4.1667 0.7976
|
||
23 Cl :g500 0.0021 0.1734 0.0404 0.0099 -0.0539
|
||
24 Cl :g500 -0.0007 0.1734 0.0404 0.0099 -0.0539
|
||
25 Cl :g500 0.0000 0.1712 0.0270 0.0093 -0.0146
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :dxy -0.0016 -0.0091 0.0362 -0.1378 -0.0000 0.0264 -0.0053
|
||
2 H :dxy 0.0113 0.0525 -0.2470 1.0907 0.0000 -0.2261 0.1031
|
||
3 H :fxyz -0.0016 -0.0079 0.0063 -0.0082 0.0000 0.1543 -0.0326
|
||
4 Cl :dxy 0.1364 -0.9161 -0.1272 0.0444 0.0000 -0.1647 -0.3456
|
||
5 Cl :dxy 0.1059 1.5971 0.2378 -0.0886 -0.0000 -0.9130 -2.2967
|
||
6 Cl :dxy 0.9729 1.0004 0.1998 -0.2501 0.0000 -0.1916 -0.5887
|
||
7 Cl :fxyz 0.0006 0.0160 -0.0940 -0.0281 0.0000 -0.2213 0.1280
|
||
8 Cl :fxyz -0.0100 -0.1208 0.9574 0.5277 -0.0000 0.0747 -0.0415
|
||
9 Cl :g500 -0.0168 -0.2962 -0.0438 0.0123 -0.2887 0.0628 0.4392
|
||
10 Cl :g500 -0.0168 -0.2962 -0.0438 0.0123 0.2887 0.0628 0.4392
|
||
11 Cl :g500 -0.0142 -0.2982 -0.0474 0.0652 0.0000 0.7297 0.1528
|
||
|
||
Orbital 8 9 10
|
||
1 H :dxy 0.0041 0.0747 -1.2386
|
||
2 H :dxy -0.1813 0.1193 0.6805
|
||
3 H :fxyz 0.0171 1.0208 0.1086
|
||
4 Cl :dxy 0.0140 0.1080 -0.1375
|
||
5 Cl :dxy 0.0527 -0.1820 0.4807
|
||
6 Cl :dxy 0.0536 -0.0259 -0.0995
|
||
7 Cl :fxyz 1.2486 -0.0351 -0.0536
|
||
8 Cl :fxyz -0.7413 0.2100 0.1478
|
||
9 Cl :g500 -0.0353 0.0458 -0.0362
|
||
10 Cl :g500 -0.0353 0.0458 -0.0362
|
||
11 Cl :g500 0.1307 -0.2283 -0.1052
|
||
|
||
Total CPU time used in SIRIUS : 1.54 seconds
|
||
Total wall time used in SIRIUS : 0.41 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 19:20:44 2020
|
||
Host name : nazare086.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 : 307
|
||
Number of t2 amplitudes : 108108
|
||
Total number of amplitudes in ccsd : 108415
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -460.4473150839762638
|
||
Iter. 1: Coupled cluster CC2 energy : -460.4472738681388364
|
||
Iter. 2: Coupled cluster CC2 energy : -460.4487046188016848
|
||
Iter. 3: Coupled cluster CC2 energy : -460.4488362002603594
|
||
Iter. 4: Coupled cluster CC2 energy : -460.4487916986576579
|
||
Iter. 5: Coupled cluster CC2 energy : -460.4487933483816846
|
||
Iter. 6: Coupled cluster CC2 energy : -460.4487948951002636
|
||
Iter. 7: Coupled cluster CC2 energy : -460.4487944335821226
|
||
Iter. 8: Coupled cluster CC2 energy : -460.4487943917434905
|
||
Iter. 9: Coupled cluster CC2 energy : -460.4487944135240127
|
||
Iter. 10: Coupled cluster CC2 energy : -460.4487944153087255
|
||
|
||
CC2 energy converged to within 0.10D-07 is -460.448794415309
|
||
Final 2-norm of the CC vector function: 1.43342163D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0901803316
|
||
|
||
Total MP2 energy: -460.4473150840
|
||
|
||
Total CC2 energy: -460.4487944153
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 108415
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.173
|
||
Start vector guessed from diagonal
|
||
... selected element no.285
|
||
Start vector guessed from diagonal
|
||
... selected element no.239
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4024680822 10.9517136167
|
||
2 0.5047644613 13.7353396923
|
||
3 0.5427190085 14.7681354593
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.046326333120248
|
||
@@ 1 2 -459.944029953997813
|
||
@@ 1 3 -459.906075406774050
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9112 %
|
||
|
||
Double Excitation Contribution : 3.0888 %
|
||
|
||
||T1||/||T2|| : 5.6014
|
||
|
||
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 | 173 | | 0.929757 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.048286 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.041878 |
|
||
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | 0.036374 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.035581 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.035581 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9340
|
||
|
||
Printed all single excitations greater than 0.196887
|
||
|
||
Printed all double excitations greater than 0.035150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1457 %
|
||
|
||
Double Excitation Contribution : 2.8543 %
|
||
|
||
||T1||/||T2|| : 5.8340
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.679811 |
|
||
| 3 3 | 1 2 | 285 | | 0.679811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.047119 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.047119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.197125
|
||
|
||
Printed all double excitations greater than 0.033789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7681 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3668 %
|
||
|
||
Double Excitation Contribution : 3.6332 %
|
||
|
||
||T1||/||T2|| : 5.1501
|
||
|
||
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 | 173 | | -0.220136 |
|
||
| 1 1 | 2 5 | 174 | | -0.569207 |
|
||
| 1 1 | 3 5 | 175 | | 0.383019 |
|
||
| 2 2 | 1 2 | 239 | | 0.414356 |
|
||
| 2 2 | 2 2 | 240 | | -0.210741 |
|
||
| 3 3 | 1 2 | 285 | | 0.414356 |
|
||
| 3 3 | 2 2 | 286 | | -0.210741 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.043817 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.043817 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.046600 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.196333
|
||
|
||
Printed all double excitations greater than 0.038122
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216523
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.173
|
||
Start vector guessed from diagonal
|
||
... selected element no.285
|
||
Start vector guessed from diagonal
|
||
... selected element no.239
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2801694796 7.6237993520
|
||
2 0.4710814187 12.8187774773
|
||
3 0.4909325496 13.3589542278
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.168624935756270
|
||
@@ 1 2 -459.977712996648620
|
||
@@ 1 3 -459.957861865729512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6238 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4250 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1595 % / 0.4156 %
|
||
|
||
||T1||/||T2|| : 13.1492
|
||
|
||
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 | 173 | | 0.896522 |
|
||
| 1 1 | 2 5 | 174 | | -0.342249 |
|
||
| 1 1 | 4 5 | 176 | | -0.241143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.017544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.199424
|
||
|
||
|
||
Printed all double excitations greater than 0.015166
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8188 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2150 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3030 % / 0.4820 %
|
||
|
||
||T1||/||T2|| : 11.2424
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.658467 |
|
||
| 2 2 | 2 2 | 240 | | -0.209740 |
|
||
| 3 3 | 1 2 | 285 | | 0.658467 |
|
||
| 3 3 | 2 2 | 286 | | -0.209740 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.028478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.199213
|
||
|
||
|
||
Printed all double excitations greater than 0.017720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3590 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0636 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2565 % / 0.6799 %
|
||
|
||
||T1||/||T2|| : 10.2855
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.669341 |
|
||
| 2 2 | 2 2 | 240 | | -0.201346 |
|
||
| 3 3 | 1 2 | 285 | | -0.669341 |
|
||
| 3 3 | 2 2 | 286 | | 0.201346 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.034952 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.199061
|
||
|
||
|
||
Printed all double excitations greater than 0.019354
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.159
|
||
Start vector guessed from diagonal
|
||
... selected element no.160
|
||
Start vector guessed from diagonal
|
||
... selected element no.161
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2369831045 6.4486383073
|
||
2 0.4267154922 11.6115192058
|
||
3 0.4699716820 12.7885800065
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.211811310826192
|
||
@@ 2 2 -460.022078923137030
|
||
@@ 2 3 -459.978822733315724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4486 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0231 %
|
||
|
||
Double Excitation Contribution : 3.9769 %
|
||
|
||
||T1||/||T2|| : 4.9138
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.932780 |
|
||
| 1 2 | 2 2 | 160 | | -0.228125 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.084351 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | 0.041667 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.046960 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
Printed all single excitations greater than 0.195983
|
||
|
||
Printed all double excitations greater than 0.039884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6115 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0864 %
|
||
|
||
Double Excitation Contribution : 3.9136 %
|
||
|
||
||T1||/||T2|| : 4.9550
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.210216 |
|
||
| 1 2 | 2 2 | 160 | | 0.889589 |
|
||
| 1 2 | 3 2 | 161 | | -0.320419 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.047450 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.064864 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.069750 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.196047
|
||
|
||
Printed all double excitations greater than 0.039565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7886 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4290 %
|
||
|
||
Double Excitation Contribution : 3.5710 %
|
||
|
||
||T1||/||T2|| : 5.1965
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.305355 |
|
||
| 1 2 | 3 2 | 161 | | 0.923143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 12 7 1 1 | 12 222 | 49295 | -0.039005 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.070657 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.053424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.196397
|
||
|
||
Printed all double excitations greater than 0.037794
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.159
|
||
Start vector guessed from diagonal
|
||
... selected element no.160
|
||
Start vector guessed from diagonal
|
||
... selected element no.161
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2159668236 5.8767562147
|
||
2 0.4086750849 11.1206147518
|
||
3 0.4610684253 12.5463100689
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.232827591667444
|
||
@@ 2 2 -460.040119330427103
|
||
@@ 2 3 -459.987725989972546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9661 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2266 % / 0.8072 %
|
||
|
||
||T1||/||T2|| : 9.7838
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.931207 |
|
||
| 1 2 | 2 2 | 160 | | -0.268970 |
|
||
| 1 2 | 4 2 | 162 | | -0.204502 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.035185 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.025021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.198963
|
||
|
||
|
||
Printed all double excitations greater than 0.020336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8889 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3245 % / 0.7866 %
|
||
|
||
||T1||/||T2|| : 9.4339
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.231872 |
|
||
| 1 2 | 2 2 | 160 | | 0.865897 |
|
||
| 1 2 | 3 2 | 161 | | -0.382888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.022481 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.028893 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.029757 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.022033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.198886
|
||
|
||
|
||
Printed all double excitations greater than 0.021082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5463 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8350 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3397 % / 0.8253 %
|
||
|
||
||T1||/||T2|| : 9.2107
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.355992 |
|
||
| 1 2 | 3 2 | 161 | | 0.910200 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.029372 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.023281 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.026096 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.198832
|
||
|
||
|
||
Printed all double excitations greater than 0.021587
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.181
|
||
Start vector guessed from diagonal
|
||
... selected element no.182
|
||
Start vector guessed from diagonal
|
||
... selected element no.183
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2369831045 6.4486383073
|
||
2 0.4267154922 11.6115192058
|
||
3 0.4699716820 12.7885800065
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.211811310826135
|
||
@@ 3 2 -460.022078923137030
|
||
@@ 3 3 -459.978822733315667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4486 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0231 %
|
||
|
||
Double Excitation Contribution : 3.9769 %
|
||
|
||
||T1||/||T2|| : 4.9138
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.932780 |
|
||
| 1 3 | 2 2 | 182 | | -0.228125 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.046960 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.084351 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | 0.041667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
Printed all single excitations greater than 0.195983
|
||
|
||
Printed all double excitations greater than 0.039884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6115 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0864 %
|
||
|
||
Double Excitation Contribution : 3.9136 %
|
||
|
||
||T1||/||T2|| : 4.9550
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.210216 |
|
||
| 1 3 | 2 2 | 182 | | 0.889589 |
|
||
| 1 3 | 3 2 | 183 | | -0.320419 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.047450 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.069750 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.064864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.196047
|
||
|
||
Printed all double excitations greater than 0.039565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7886 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4290 %
|
||
|
||
Double Excitation Contribution : 3.5710 %
|
||
|
||
||T1||/||T2|| : 5.1965
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.305355 |
|
||
| 1 3 | 3 2 | 183 | | 0.923143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 7 14 4 2 | 76 252 | 56049 | -0.039005 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.053424 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.070657 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.196397
|
||
|
||
Printed all double excitations greater than 0.037794
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.181
|
||
Start vector guessed from diagonal
|
||
... selected element no.182
|
||
Start vector guessed from diagonal
|
||
... selected element no.183
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2159668236 5.8767562147
|
||
2 0.4086750849 11.1206147518
|
||
3 0.4610684253 12.5463100689
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.232827591667444
|
||
@@ 3 2 -460.040119330427046
|
||
@@ 3 3 -459.987725989972489
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9661 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2266 % / 0.8072 %
|
||
|
||
||T1||/||T2|| : 9.7838
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.931207 |
|
||
| 1 3 | 2 2 | 182 | | -0.268970 |
|
||
| 1 3 | 4 2 | 184 | | -0.204502 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.025021 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.035185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.198963
|
||
|
||
|
||
Printed all double excitations greater than 0.020336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8889 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3245 % / 0.7866 %
|
||
|
||
||T1||/||T2|| : 9.4339
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.231872 |
|
||
| 1 3 | 2 2 | 182 | | 0.865897 |
|
||
| 1 3 | 3 2 | 183 | | -0.382888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.022481 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.022033 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.028893 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.029757 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.198886
|
||
|
||
|
||
Printed all double excitations greater than 0.021082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5463 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8350 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3397 % / 0.8253 %
|
||
|
||
||T1||/||T2|| : 9.2107
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.355992 |
|
||
| 1 3 | 3 2 | 183 | | 0.910200 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.023281 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.026096 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.029372 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.198832
|
||
|
||
|
||
Printed all double excitations greater than 0.021587
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 95005
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 79
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no. 80
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5047643597 13.7353369284
|
||
2 0.5073005892 13.8043512436
|
||
3 0.5497308504 14.9589373835
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.944030055567737
|
||
@@ 4 2 -459.941493826075941
|
||
@@ 4 3 -459.899063564866026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6526 %
|
||
|
||
Double Excitation Contribution : 3.3474 %
|
||
|
||
||T1||/||T2|| : 5.3734
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.678081 |
|
||
| 3 2 | 1 2 | 79 | | 0.678084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050233 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.043764 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.043764 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
Printed all single excitations greater than 0.196624
|
||
|
||
Printed all double excitations greater than 0.036592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8007 %
|
||
|
||
Double Excitation Contribution : 3.1993 %
|
||
|
||
||T1||/||T2|| : 5.5006
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.671115 |
|
||
| 3 2 | 1 2 | 79 | | -0.671113 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.041107 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.041107 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.041107 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.041107 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9527
|
||
|
||
Printed all single excitations greater than 0.196775
|
||
|
||
Printed all double excitations greater than 0.035773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9811 %
|
||
|
||
Double Excitation Contribution : 3.0189 %
|
||
|
||
||T1||/||T2|| : 5.6679
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | -0.666278 |
|
||
| 3 2 | 2 2 | 80 | | 0.666264 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.008576 |
|
||
| 3 2 1 1 | 2 1 5 4 | 94 70 | 15481 | 0.007582 |
|
||
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.008576 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.010212 |
|
||
| 3 2 1 1 | 3 2 5 4 | 95 71 | 15705 | -0.007022 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.008491 |
|
||
| 3 2 1 1 | 1 2 4 5 | 70 94 | 20809 | -0.007582 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.010213 |
|
||
| 3 2 1 1 | 2 3 4 5 | 71 95 | 21033 | 0.007022 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.008492 |
|
||
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.009651 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.011123 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.027901 |
|
||
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.011612 |
|
||
| 1 2 3 1 | 32 2 1 4 | 169 71 | 15779 | 0.011858 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.027901 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.011858 |
|
||
| 1 2 3 1 | 33 2 1 5 | 170 94 | 20909 | 0.014481 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.014482 |
|
||
| 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | -0.008512 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.027902 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.011859 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.014482 |
|
||
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.009651 |
|
||
| 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | 0.008512 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.011123 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.027902 |
|
||
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.011613 |
|
||
| 3 1 1 2 | 2 33 4 2 | 71 191 | 42441 | 0.011858 |
|
||
| 3 1 1 2 | 2 34 5 2 | 94 192 | 42687 | 0.014482 |
|
||
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | -0.014838 |
|
||
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | -0.009641 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.007169 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.007168 |
|
||
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | -0.014838 |
|
||
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | 0.014839 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | -0.014838 |
|
||
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | -0.009641 |
|
||
| 1 1 3 2 | 33 27 1 2 | 170 185 | 41202 | -0.007168 |
|
||
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | -0.009641 |
|
||
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | 0.009641 |
|
||
| 1 1 3 2 | 26 34 1 2 | 163 192 | 42756 | 0.007169 |
|
||
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.008197 |
|
||
| 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | -0.008466 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.028180 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.014770 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.011107 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.017281 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.008739 |
|
||
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | 0.009533 |
|
||
| 4 1 1 1 | 2 38 4 4 | 35 167 | 74166 | 0.008197 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.022094 |
|
||
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.012613 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.010155 |
|
||
| 4 1 1 1 | 2 41 1 4 | 2 170 | 74574 | 0.008017 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.011205 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.008196 |
|
||
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | -0.009054 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.011505 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.008810 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.014627 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.007383 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.012423 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.030414 |
|
||
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | -0.009531 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.015066 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.011505 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.007126 |
|
||
| 3 1 2 1 | 11 5 2 5 | 89 177 | 75690 | 0.007638 |
|
||
| 3 1 2 1 | 12 5 2 5 | 90 177 | 75691 | -0.008493 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.014627 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.007383 |
|
||
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.008197 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.012423 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.012364 |
|
||
| 2 1 3 1 | 6 37 2 4 | 130 166 | 74114 | 0.009060 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.014627 |
|
||
| 2 1 3 1 | 10 37 2 4 | 134 166 | 74118 | -0.007849 |
|
||
| 2 1 3 1 | 14 37 2 4 | 138 166 | 74122 | 0.007383 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.021253 |
|
||
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | -0.009531 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.012860 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.011505 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.007258 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.011505 |
|
||
| 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | 0.008467 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.012423 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.012423 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 263 | 88244 | 0.007383 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.028181 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.014770 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.011107 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.017280 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.008740 |
|
||
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | -0.009533 |
|
||
| 4 3 1 3 | 1 2 5 1 | 45 263 | 88288 | 0.008197 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.015067 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.011505 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.007126 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.022094 |
|
||
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.012613 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.010155 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.007258 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.011505 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.011505 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.008810 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.021253 |
|
||
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | 0.009531 |
|
||
| 3 3 2 3 | 21 12 2 1 | 99 273 | 89812 | -0.007638 |
|
||
| 3 3 2 3 | 22 12 2 1 | 100 273 | 89813 | 0.008493 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.012364 |
|
||
| 2 3 3 3 | 16 1 2 1 | 140 262 | 88236 | -0.009061 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.014627 |
|
||
| 2 3 3 3 | 20 1 2 1 | 144 262 | 88240 | 0.007849 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.012861 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.011505 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.030414 |
|
||
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | 0.009531 |
|
||
| 2 3 3 3 | 12 4 1 1 | 113 265 | 88650 | -0.008017 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.011205 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.008197 |
|
||
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | 0.009054 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9534
|
||
|
||
Printed all single excitations greater than 0.196958
|
||
|
||
Printed all double excitations greater than 0.006950
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 189863
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 79
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no. 80
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4909317077 13.3589313194
|
||
2 0.5086662406 13.8415125069
|
||
3 0.5276916073 14.3592190700
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.957862707597769
|
||
@@ 4 2 -459.940128174733388
|
||
@@ 4 3 -459.921102808029559
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0636 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2565 % / 0.6799 %
|
||
|
||
||T1||/||T2|| : 10.2854
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.669339 |
|
||
| 2 3 | 2 2 | 126 | | -0.201361 |
|
||
| 3 2 | 1 2 | 79 | | 0.669338 |
|
||
| 3 2 | 2 2 | 80 | | -0.201356 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.008590 |
|
||
| 3 2 1 1 | 3 1 5 4 | 95 70 | (-) 15482 | 0.004027 |
|
||
| 3 2 1 1 | 5 1 5 4 | 97 70 | (-) 15484 | -0.004490 |
|
||
| 3 2 1 1 | 2 1 4 5 | 71 93 | (+) 20587 | -0.005028 |
|
||
| 3 2 1 1 | 1 2 4 5 | 70 94 | (+) 20809 | 0.005028 |
|
||
| 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.008590 |
|
||
| 3 2 1 1 | 1 3 4 5 | 70 95 | (-) 21032 | -0.004027 |
|
||
| 3 2 1 1 | 1 5 4 5 | 70 97 | (-) 21478 | 0.004490 |
|
||
| 1 2 3 1 | 22 1 1 4 | 159 70 | (-) 15546 | 0.004191 |
|
||
| 1 2 3 1 | 23 1 1 4 | 160 70 | (-) 15547 | -0.005183 |
|
||
| 1 2 3 1 | 26 1 1 4 | 163 70 | (-) 15550 | -0.010786 |
|
||
| 1 2 3 1 | 27 1 1 4 | 164 70 | (-) 15551 | 0.005422 |
|
||
| 1 2 3 1 | 32 1 1 4 | 169 70 | (-) 15556 | -0.004464 |
|
||
| 1 2 3 1 | 33 1 2 4 | 213 70 | (+) 15600 | -0.007654 |
|
||
| 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | 0.012595 |
|
||
| 1 2 3 1 | 34 1 2 4 | 214 70 | (-) 15601 | -0.006730 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.003995 |
|
||
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.003986 |
|
||
| 1 2 3 1 | 24 2 1 5 | 161 94 | (-) 20900 | -0.005178 |
|
||
| 3 1 1 2 | 1 12 4 1 | 70 127 | (+) 28168 | -0.007654 |
|
||
| 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | -0.012595 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.003995 |
|
||
| 3 1 1 2 | 1 13 4 1 | 70 128 | (-) 28391 | 0.006730 |
|
||
| 3 1 1 2 | 1 23 4 2 | 70 181 | (-) 40210 | -0.004192 |
|
||
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.003986 |
|
||
| 3 1 1 2 | 1 24 4 2 | 70 182 | (-) 40433 | 0.005183 |
|
||
| 3 1 1 2 | 2 25 5 2 | 94 183 | (-) 40680 | 0.005178 |
|
||
| 3 1 1 2 | 1 27 4 2 | 70 185 | (-) 41102 | -0.010786 |
|
||
| 3 1 1 2 | 1 28 4 2 | 70 186 | (-) 41325 | -0.005422 |
|
||
| 3 1 1 2 | 1 33 4 2 | 70 191 | (-) 42440 | -0.004464 |
|
||
| 1 1 3 2 | 24 12 1 1 | 161 127 | (-) 28259 | 0.004888 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.005397 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.008104 |
|
||
| 1 1 3 2 | 33 25 2 2 | 213 183 | (-) 40799 | -0.004888 |
|
||
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.004205 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.005640 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.006508 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.005397 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.009627 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.008103 |
|
||
| 1 1 3 2 | 25 27 1 2 | 162 185 | (+) 41194 | 0.005049 |
|
||
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.004205 |
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (+) 73848 | -0.013242 |
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.016096 |
|
||
| 4 1 1 1 | 1 36 2 4 | 12 165 | (+) 73849 | 0.003893 |
|
||
| 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.009123 |
|
||
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.009720 |
|
||
| 4 1 1 1 | 3 36 2 4 | 14 165 | (+) 73851 | 0.008153 |
|
||
| 4 1 1 1 | 3 36 2 4 | 14 165 | (-) 73851 | -0.010321 |
|
||
| 4 1 1 1 | 6 36 2 4 | 17 165 | (+) 73854 | 0.004668 |
|
||
| 4 1 1 1 | 6 36 2 4 | 17 165 | (-) 73854 | -0.005021 |
|
||
| 4 1 1 1 | 7 36 2 4 | 18 165 | (-) 73855 | -0.003880 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.008782 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.008228 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.004577 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.004661 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.004189 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | 0.005094 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.006523 |
|
||
| 4 1 1 1 | 5 40 4 4 | 38 169 | (+) 74463 | -0.003966 |
|
||
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | 0.004559 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.004027 |
|
||
| 4 1 1 1 | 4 43 2 4 | 15 172 | (-) 74881 | 0.003935 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.019051 |
|
||
| 3 1 2 1 | 2 36 2 4 | 80 165 | (-) 73917 | -0.009388 |
|
||
| 3 1 2 1 | 4 36 2 4 | 82 165 | (-) 73919 | 0.004378 |
|
||
| 2 1 3 1 | 14 35 1 4 | 115 164 | (+) 73805 | -0.004393 |
|
||
| 2 1 3 1 | 14 35 1 4 | 115 164 | (-) 73805 | 0.008407 |
|
||
| 2 1 3 1 | 15 35 1 4 | 116 164 | (+) 73806 | -0.004095 |
|
||
| 2 1 3 1 | 16 35 1 4 | 117 164 | (+) 73807 | 0.005806 |
|
||
| 2 1 3 1 | 16 35 1 4 | 117 164 | (-) 73807 | -0.005588 |
|
||
| 2 1 3 1 | 17 35 1 4 | 118 164 | (+) 73808 | 0.004681 |
|
||
| 2 1 3 1 | 17 35 1 4 | 118 164 | (-) 73808 | -0.005444 |
|
||
| 2 1 3 1 | 18 35 1 4 | 119 164 | (+) 73809 | -0.005917 |
|
||
| 2 1 3 1 | 18 35 1 4 | 119 164 | (-) 73809 | -0.006887 |
|
||
| 2 1 3 1 | 20 35 1 4 | 121 164 | (+) 73811 | -0.005331 |
|
||
| 2 1 3 1 | 20 35 1 4 | 121 164 | (-) 73811 | 0.004546 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.015900 |
|
||
| 2 1 3 1 | 2 36 2 4 | 126 165 | (+) 73963 | 0.010653 |
|
||
| 2 1 3 1 | 2 36 2 4 | 126 165 | (-) 73963 | -0.008693 |
|
||
| 2 1 3 1 | 4 36 2 4 | 128 165 | (-) 73965 | -0.005109 |
|
||
| 2 1 3 1 | 7 36 2 4 | 131 165 | (+) 73968 | -0.004572 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (+) 87970 | -0.013241 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.016095 |
|
||
| 4 2 1 2 | 11 23 2 2 | 22 261 | (+) 87971 | 0.003893 |
|
||
| 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.009123 |
|
||
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.009720 |
|
||
| 4 2 1 2 | 2 23 3 2 | 24 261 | (+) 87973 | 0.008153 |
|
||
| 4 2 1 2 | 2 23 3 2 | 24 261 | (-) 87973 | -0.010322 |
|
||
| 4 2 1 2 | 5 23 3 2 | 27 261 | (+) 87976 | 0.004668 |
|
||
| 4 2 1 2 | 5 23 3 2 | 27 261 | (-) 87976 | -0.005021 |
|
||
| 4 2 1 2 | 6 23 3 2 | 28 261 | (-) 87977 | -0.003880 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.015900 |
|
||
| 3 2 2 2 | 12 23 2 2 | 90 261 | (-) 88039 | -0.008693 |
|
||
| 3 2 2 2 | 14 23 2 2 | 92 261 | (-) 88041 | -0.005109 |
|
||
| 2 2 3 2 | 1 22 2 2 | 125 260 | (+) 87927 | -0.004394 |
|
||
| 2 2 3 2 | 1 22 2 2 | 125 260 | (-) 87927 | 0.008407 |
|
||
| 2 2 3 2 | 2 22 2 2 | 126 260 | (+) 87928 | -0.004095 |
|
||
| 2 2 3 2 | 3 22 2 2 | 127 260 | (+) 87929 | 0.005806 |
|
||
| 2 2 3 2 | 3 22 2 2 | 127 260 | (-) 87929 | -0.005589 |
|
||
| 2 2 3 2 | 4 22 2 2 | 128 260 | (+) 87930 | 0.004681 |
|
||
| 2 2 3 2 | 4 22 2 2 | 128 260 | (-) 87930 | -0.005444 |
|
||
| 2 2 3 2 | 5 22 2 2 | 129 260 | (+) 87931 | 0.005917 |
|
||
| 2 2 3 2 | 5 22 2 2 | 129 260 | (-) 87931 | 0.006887 |
|
||
| 2 2 3 2 | 7 22 2 2 | 131 260 | (+) 87933 | -0.005331 |
|
||
| 2 2 3 2 | 7 22 2 2 | 131 260 | (-) 87933 | 0.004546 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.019051 |
|
||
| 2 2 3 2 | 12 23 2 2 | 136 261 | (-) 88085 | -0.009388 |
|
||
| 2 2 3 2 | 14 23 2 2 | 138 261 | (-) 88087 | 0.004378 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.008782 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.008229 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.004577 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.004661 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.004190 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | 0.005094 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.006524 |
|
||
| 4 3 1 3 | 4 4 5 1 | 48 265 | (+) 88585 | -0.003966 |
|
||
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | 0.004560 |
|
||
| 4 3 1 3 | 11 17 4 1 | 44 278 | (+) 90492 | 0.004572 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.004027 |
|
||
| 2 3 3 3 | 2 6 2 1 | 126 267 | (+) 88957 | -0.010653 |
|
||
| 2 3 3 3 | 2 6 2 1 | 126 267 | (-) 88957 | 0.003935 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.199061
|
||
|
||
|
||
Printed all double excitations greater than 0.003871
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9278 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2713 % / 0.8009 %
|
||
|
||
||T1||/||T2|| : 9.6056
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.680896 |
|
||
| 3 2 | 1 2 | 79 | | 0.680897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024162 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.024163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
|
||
Printed all single excitations greater than 0.198925
|
||
|
||
|
||
Printed all double excitations greater than 0.020709
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1755 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2191 % / 0.6054 %
|
||
|
||
||T1||/||T2|| : 10.9675
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.660141 |
|
||
| 3 2 | 2 2 | 80 | | 0.660129 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.004125 |
|
||
| 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.004066 |
|
||
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.004125 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004965 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.004109 |
|
||
| 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.004066 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004965 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.004109 |
|
||
| 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | 0.003774 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004026 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.008573 |
|
||
| 1 2 3 1 | 32 2 1 4 | 169 71 | (-) 15779 | -0.005072 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005819 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.012982 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.005750 |
|
||
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.004665 |
|
||
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | 0.004642 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.006591 |
|
||
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.004394 |
|
||
| 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | -0.003774 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005820 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.012982 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.005751 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.006591 |
|
||
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.004665 |
|
||
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.004395 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004026 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.008574 |
|
||
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | -0.004642 |
|
||
| 3 1 1 2 | 2 33 4 2 | 71 191 | (-) 42441 | -0.005072 |
|
||
| 1 1 3 2 | 22 12 1 1 | 159 127 | (-) 28257 | -0.003682 |
|
||
| 1 1 3 2 | 33 12 1 1 | 170 127 | (-) 28268 | -0.004697 |
|
||
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004490 |
|
||
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.007732 |
|
||
| 1 1 3 2 | 33 23 2 2 | 213 181 | (-) 40353 | 0.003683 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.007023 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.007731 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.004681 |
|
||
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.004740 |
|
||
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004490 |
|
||
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.005357 |
|
||
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.004740 |
|
||
| 1 1 3 2 | 23 34 1 2 | 160 192 | (+) 42753 | -0.004071 |
|
||
| 1 1 3 2 | 27 34 1 2 | 164 192 | (+) 42757 | 0.003712 |
|
||
| 1 1 3 2 | 33 34 2 2 | 213 192 | (-) 42806 | -0.004697 |
|
||
| 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.003637 |
|
||
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.004479 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.014279 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.012913 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.007495 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.006801 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.005323 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.007627 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.008071 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.004239 |
|
||
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.004564 |
|
||
| 4 1 1 1 | 2 38 4 4 | 35 167 | (-) 74166 | -0.004017 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.005964 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.010020 |
|
||
| 4 1 1 1 | 5 40 4 4 | 38 169 | (+) 74463 | 0.004034 |
|
||
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.005719 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | -0.004609 |
|
||
| 4 1 1 1 | 2 41 1 4 | 2 170 | (-) 74574 | -0.003924 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.004190 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.003841 |
|
||
| 4 1 1 1 | 7 2 3 5 | 29 174 | (-) 75189 | 0.003841 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.006337 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.014317 |
|
||
| 3 1 2 1 | 13 38 2 4 | 91 167 | (-) 74222 | 0.003644 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006731 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.004127 |
|
||
| 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | -0.003825 |
|
||
| 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | 0.004132 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.005642 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.007520 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.005888 |
|
||
| 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | -0.004346 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006265 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.007184 |
|
||
| 2 1 3 1 | 10 37 2 4 | 134 166 | (-) 74118 | 0.003782 |
|
||
| 2 1 3 1 | 14 37 2 4 | 138 166 | (-) 74122 | -0.003648 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.010203 |
|
||
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.003904 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.003669 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.004222 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006195 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.005673 |
|
||
| 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.003637 |
|
||
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.004479 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.005644 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.006341 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 263 | (-) 88244 | 0.003648 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.014277 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.012910 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.007496 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.006800 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.005323 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.007627 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.008072 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.004239 |
|
||
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.004564 |
|
||
| 4 3 1 3 | 1 2 5 1 | 45 263 | (-) 88288 | 0.004017 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006731 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.004127 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.005966 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.010023 |
|
||
| 4 3 1 3 | 4 4 5 1 | 48 265 | (+) 88585 | 0.004035 |
|
||
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.005721 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | -0.004609 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.007520 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.010203 |
|
||
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.003904 |
|
||
| 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | -0.003825 |
|
||
| 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | 0.004132 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.005889 |
|
||
| 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | -0.004346 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006266 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.007184 |
|
||
| 2 3 3 3 | 20 1 2 1 | 144 262 | (-) 88240 | 0.003782 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006195 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.005674 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.014317 |
|
||
| 2 3 3 3 | 23 2 2 1 | 147 263 | (-) 88390 | 0.003644 |
|
||
| 2 3 3 3 | 12 4 1 1 | 113 265 | (-) 88650 | -0.003924 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.003670 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.004191 |
|
||
| 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.004222 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.003841 |
|
||
| 2 3 3 3 | 16 8 2 1 | 140 269 | (-) 89265 | 0.003841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9363
|
||
|
||
|
||
Printed all single excitations greater than 0.199174
|
||
|
||
|
||
Printed all double excitations greater than 0.003632
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 307
|
||
Number of t2 amplitudes : 108108
|
||
Total number of amplitudes in ccsd : 108415
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -460.4487944153087255
|
||
Iter. 1: Coupled cluster CCSD energy : -460.4578126209868287
|
||
Iter. 2: Coupled cluster CCSD energy : -460.4631767287288540
|
||
Iter. 3: Coupled cluster CCSD energy : -460.4631464275175290
|
||
Iter. 4: Coupled cluster CCSD energy : -460.4631237036527978
|
||
Iter. 5: Coupled cluster CCSD energy : -460.4631399972473673
|
||
Iter. 6: Coupled cluster CCSD energy : -460.4631411001714127
|
||
Iter. 7: Coupled cluster CCSD energy : -460.4631405142870335
|
||
Iter. 8: Coupled cluster CCSD energy : -460.4631407868170072
|
||
Iter. 9: Coupled cluster CCSD energy : -460.4631407557412786
|
||
Iter. 10: Coupled cluster CCSD energy : -460.4631407317754110
|
||
Iter. 11: Coupled cluster CCSD energy : -460.4631407314031435
|
||
|
||
CCSD energy converged to within 0.10D-07 is -460.463140731403
|
||
Final 2-norm of the CC vector function: 2.81953307D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0901803316
|
||
|
||
Total RSTAR energy: -460.4487944153
|
||
|
||
Total CCSD energy: -460.4631407314
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 108415
|
||
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 0.4001501895 10.8886405475
|
||
2 0.5017223735 13.6525602716
|
||
3 0.5410069090 14.7215468607
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.062990541927093
|
||
@@ 1 2 -459.961418357918944
|
||
@@ 1 3 -459.922133822416413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8886 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4056 %
|
||
|
||
Double Excitation Contribution : 4.5944 %
|
||
|
||
||T1||/||T2|| : 4.5569
|
||
|
||
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 | 173 | | 0.916327 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.071051 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.048385 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | 0.047897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9216
|
||
|
||
Printed all single excitations greater than 0.195352
|
||
|
||
Printed all double excitations greater than 0.042869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1849 %
|
||
|
||
Double Excitation Contribution : 3.8151 %
|
||
|
||
||T1||/||T2|| : 5.0211
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.674786 |
|
||
| 3 3 | 1 2 | 285 | | 0.674786 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.051101 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.051101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.196148
|
||
|
||
Printed all double excitations greater than 0.039064
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7215 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1631 %
|
||
|
||
Double Excitation Contribution : 4.8369 %
|
||
|
||
||T1||/||T2|| : 4.4356
|
||
|
||
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 | 173 | | -0.219952 |
|
||
| 1 1 | 2 5 | 174 | | -0.602869 |
|
||
| 1 1 | 3 5 | 175 | | 0.397875 |
|
||
| 2 2 | 1 2 | 239 | | 0.370310 |
|
||
| 2 2 | 2 2 | 240 | | -0.218190 |
|
||
| 3 3 | 1 2 | 285 | | 0.370310 |
|
||
| 3 3 | 2 2 | 286 | | -0.218190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | 15008 | -0.013483 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | 15181 | 0.015609 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | 15530 | 0.012910 |
|
||
| 1 1 1 1 | 3 2 4 4 | 132 131 | 8777 | 0.009773 |
|
||
| 1 1 1 1 | 2 2 5 4 | 174 131 | 15182 | 0.037414 |
|
||
| 1 1 1 1 | 3 2 5 4 | 175 131 | 15356 | -0.013548 |
|
||
| 1 1 1 1 | 6 2 5 4 | 178 131 | 15884 | -0.016609 |
|
||
| 1 1 1 1 | 2 3 5 4 | 174 132 | 15183 | -0.024183 |
|
||
| 1 1 1 1 | 3 3 5 4 | 175 132 | 15357 | 0.011158 |
|
||
| 1 1 1 1 | 2 6 5 4 | 174 135 | 15186 | -0.014500 |
|
||
| 1 1 1 1 | 2 7 5 4 | 174 136 | 15187 | 0.009582 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | 0.042517 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.037667 |
|
||
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | 0.019460 |
|
||
| 1 1 1 1 | 7 1 5 5 | 179 173 | 16104 | -0.009110 |
|
||
| 1 1 1 1 | 8 1 5 5 | 180 173 | 16283 | 0.016401 |
|
||
| 1 1 1 1 | 9 1 5 5 | 181 173 | 16463 | -0.022848 |
|
||
| 1 1 1 1 | 10 1 5 5 | 182 173 | 16644 | 0.014240 |
|
||
| 1 1 1 1 | 3 2 5 5 | 175 174 | 15399 | -0.009679 |
|
||
| 1 1 1 1 | 4 2 5 5 | 176 174 | 15574 | -0.018984 |
|
||
| 1 1 1 1 | 6 2 5 5 | 178 174 | 15927 | -0.013926 |
|
||
| 1 1 1 1 | 13 2 5 5 | 185 174 | 17194 | 0.009323 |
|
||
| 1 1 1 1 | 3 3 5 5 | 175 175 | 15400 | -0.014574 |
|
||
| 1 1 1 1 | 9 3 5 5 | 181 175 | 16465 | 0.013640 |
|
||
| 1 1 1 1 | 6 4 5 5 | 178 176 | 15929 | -0.015318 |
|
||
| 1 1 1 1 | 9 4 5 5 | 181 176 | 16466 | 0.008850 |
|
||
| 2 1 2 1 | 1 1 2 4 | 239 130 | 28571 | -0.009703 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | -0.026334 |
|
||
| 2 1 2 1 | 3 2 2 4 | 241 131 | 29051 | 0.012177 |
|
||
| 2 1 2 1 | 5 2 2 4 | 243 131 | 29534 | -0.013707 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | 28812 | 0.012850 |
|
||
| 2 1 2 1 | 5 3 2 4 | 243 132 | 29535 | 0.009981 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.042393 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | 0.021425 |
|
||
| 2 1 2 1 | 1 2 2 5 | 239 174 | 28615 | -0.021511 |
|
||
| 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | -0.013838 |
|
||
| 2 1 2 1 | 4 2 2 5 | 242 174 | 29335 | -0.012888 |
|
||
| 2 1 2 1 | 7 2 2 5 | 245 174 | 30064 | 0.010291 |
|
||
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | 0.014539 |
|
||
| 2 1 2 1 | 4 3 2 5 | 242 175 | 29336 | 0.011579 |
|
||
| 2 1 2 1 | 1 4 2 5 | 239 176 | 28617 | 0.016170 |
|
||
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.014947 |
|
||
| 3 1 3 1 | 1 1 2 4 | 285 130 | 40600 | -0.009703 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | -0.026334 |
|
||
| 3 1 3 1 | 3 2 2 4 | 287 131 | 41172 | 0.012177 |
|
||
| 3 1 3 1 | 5 2 2 4 | 289 131 | 41747 | -0.013707 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | 40887 | 0.012850 |
|
||
| 3 1 3 1 | 5 3 2 4 | 289 132 | 41748 | 0.009981 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.042393 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.021425 |
|
||
| 3 1 3 1 | 1 2 2 5 | 285 174 | 40644 | -0.021511 |
|
||
| 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.013838 |
|
||
| 3 1 3 1 | 4 2 2 5 | 288 174 | 41502 | -0.012888 |
|
||
| 3 1 3 1 | 7 2 2 5 | 291 174 | 42369 | 0.010291 |
|
||
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.014539 |
|
||
| 3 1 3 1 | 4 3 2 5 | 288 175 | 41503 | 0.011579 |
|
||
| 3 1 3 1 | 1 4 2 5 | 285 176 | 40646 | 0.016170 |
|
||
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | -0.014947 |
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.026781 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.009464 |
|
||
| 2 2 2 2 | 4 1 2 2 | 242 239 | 29400 | 0.009169 |
|
||
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | 0.009653 |
|
||
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | -0.009145 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.037550 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.026781 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | -0.009464 |
|
||
| 3 3 3 3 | 4 1 2 2 | 288 285 | 41613 | 0.009169 |
|
||
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.009653 |
|
||
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.009145 |
|
||
| 2 2 1 1 | 2 1 5 4 | 94 70 | 51719 | 0.013062 |
|
||
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | -0.009135 |
|
||
| 2 2 1 1 | 2 1 5 5 | 94 93 | 51742 | -0.018802 |
|
||
| 2 2 1 1 | 7 2 5 5 | 99 94 | 52223 | 0.009051 |
|
||
| 1 2 2 1 | 5 1 2 4 | 163 70 | 60551 | 0.013241 |
|
||
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | -0.014765 |
|
||
| 1 2 2 1 | 1 1 2 5 | 159 93 | 59932 | -0.012745 |
|
||
| 1 2 2 1 | 2 1 2 5 | 160 93 | 60091 | -0.014135 |
|
||
| 1 2 2 1 | 3 1 2 5 | 161 93 | 60251 | 0.009438 |
|
||
| 1 2 2 1 | 4 1 2 5 | 162 93 | 60412 | 0.011027 |
|
||
| 1 2 2 1 | 5 1 2 5 | 163 93 | 60574 | -0.018096 |
|
||
| 1 2 2 1 | 1 2 2 5 | 159 94 | 59933 | 0.014880 |
|
||
| 1 2 2 1 | 2 3 2 5 | 160 95 | 60093 | -0.013573 |
|
||
| 1 2 2 1 | 3 3 2 5 | 161 95 | 60253 | 0.009279 |
|
||
| 1 2 2 1 | 2 7 2 5 | 160 99 | 60097 | 0.009175 |
|
||
| 4 2 3 1 | 1 1 2 4 | 213 70 | 69926 | -0.013241 |
|
||
| 4 2 3 1 | 1 1 2 5 | 213 93 | 69949 | 0.018096 |
|
||
| 1 1 2 2 | 2 1 2 2 | 160 159 | 60157 | 0.016523 |
|
||
| 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | 0.012397 |
|
||
| 1 1 2 2 | 6 1 2 2 | 164 159 | 60803 | -0.009406 |
|
||
| 1 1 2 2 | 4 2 2 2 | 162 160 | 60479 | -0.013803 |
|
||
| 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.014991 |
|
||
| 1 1 2 2 | 5 3 2 2 | 163 161 | 60642 | -0.017578 |
|
||
| 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | -0.009192 |
|
||
| 4 1 3 2 | 1 1 2 2 | 213 159 | 70015 | -0.012397 |
|
||
| 4 1 3 2 | 1 2 2 2 | 213 160 | 70016 | -0.014991 |
|
||
| 4 1 3 2 | 1 3 2 2 | 213 161 | 70017 | 0.017578 |
|
||
| 4 4 3 3 | 2 1 2 2 | 214 213 | 70282 | 0.009192 |
|
||
| 3 3 1 1 | 2 1 5 4 | 94 70 | 76695 | 0.013062 |
|
||
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.009135 |
|
||
| 3 3 1 1 | 2 1 5 5 | 94 93 | 76718 | -0.018802 |
|
||
| 3 3 1 1 | 7 2 5 5 | 99 94 | 77199 | 0.009051 |
|
||
| 4 3 2 1 | 1 1 2 4 | 127 70 | 80325 | -0.013241 |
|
||
| 4 3 2 1 | 1 1 2 5 | 127 93 | 80348 | 0.018096 |
|
||
| 1 3 3 1 | 5 1 2 4 | 185 70 | 89344 | -0.013241 |
|
||
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | -0.014765 |
|
||
| 1 3 3 1 | 1 1 2 5 | 181 93 | 88637 | -0.012745 |
|
||
| 1 3 3 1 | 2 1 2 5 | 182 93 | 88818 | -0.014135 |
|
||
| 1 3 3 1 | 3 1 2 5 | 183 93 | 89000 | 0.009438 |
|
||
| 1 3 3 1 | 4 1 2 5 | 184 93 | 89183 | 0.011027 |
|
||
| 1 3 3 1 | 5 1 2 5 | 185 93 | 89367 | 0.018096 |
|
||
| 1 3 3 1 | 1 2 2 5 | 181 94 | 88638 | 0.014880 |
|
||
| 1 3 3 1 | 2 3 2 5 | 182 95 | 88820 | -0.013573 |
|
||
| 1 3 3 1 | 3 3 2 5 | 183 95 | 89002 | 0.009279 |
|
||
| 1 3 3 1 | 2 7 2 5 | 182 99 | 88824 | 0.009175 |
|
||
| 4 4 2 2 | 2 1 2 2 | 128 127 | 80509 | 0.009192 |
|
||
| 1 4 3 2 | 1 1 2 2 | 181 127 | 88671 | -0.012397 |
|
||
| 1 4 3 2 | 2 1 2 2 | 182 127 | 88852 | -0.014991 |
|
||
| 1 4 3 2 | 3 1 2 2 | 183 127 | 89034 | 0.017578 |
|
||
| 1 1 3 3 | 2 1 2 2 | 182 181 | 88906 | 0.016523 |
|
||
| 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | -0.012397 |
|
||
| 1 1 3 3 | 6 1 2 2 | 186 181 | 89640 | -0.009406 |
|
||
| 1 1 3 3 | 4 2 2 2 | 184 182 | 89272 | -0.013803 |
|
||
| 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | -0.014991 |
|
||
| 1 1 3 3 | 5 3 2 2 | 185 183 | 89457 | 0.017578 |
|
||
| 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.009192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
Printed all single excitations greater than 0.195103
|
||
|
||
Printed all double excitations greater than 0.008797
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216523
|
||
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 0.2780239707 7.5654170873
|
||
2 0.4690149710 12.7625465759
|
||
3 0.4884747569 13.2920742867
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.185116760665380
|
||
@@ 1 2 -459.994125760408963
|
||
@@ 1 3 -459.974665974509094
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5654 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2329 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1625 % / 0.6046 %
|
||
|
||
||T1||/||T2|| : 11.3738
|
||
|
||
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 | 173 | | 0.894253 |
|
||
| 1 1 | 2 5 | 174 | | -0.344826 |
|
||
| 1 1 | 4 5 | 176 | | -0.242836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.021183 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.199231
|
||
|
||
|
||
Printed all double excitations greater than 0.017517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7625 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0399 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3106 % / 0.6495 %
|
||
|
||
||T1||/||T2|| : 10.1566
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.650475 |
|
||
| 2 2 | 2 2 | 240 | | -0.231648 |
|
||
| 3 3 | 1 2 | 285 | | 0.650475 |
|
||
| 3 3 | 2 2 | 286 | | -0.231648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.019970 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.019970 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.028774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.199038
|
||
|
||
|
||
Printed all double excitations greater than 0.019597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2921 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8711 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2265 % / 0.9024 %
|
||
|
||
||T1||/||T2|| : 9.3585
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.665025 |
|
||
| 2 2 | 2 2 | 240 | | -0.212141 |
|
||
| 3 3 | 1 2 | 285 | | -0.665025 |
|
||
| 3 3 | 2 2 | 286 | | 0.212141 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.036210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
|
||
Printed all single excitations greater than 0.198868
|
||
|
||
|
||
Printed all double excitations greater than 0.021250
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
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 0.2321877304 6.3181495400
|
||
2 0.4251373984 11.5685770898
|
||
3 0.4691115347 12.7651742094
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.230953001029832
|
||
@@ 2 2 -460.038003333007737
|
||
@@ 2 3 -459.994029196653401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6351 %
|
||
|
||
Double Excitation Contribution : 6.3649 %
|
||
|
||
||T1||/||T2|| : 3.8355
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.915654 |
|
||
| 1 2 | 2 2 | 160 | | -0.241070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | -0.052543 |
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.121418 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | 0.061076 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | 0.054874 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
Printed all single excitations greater than 0.193530
|
||
|
||
Printed all double excitations greater than 0.050458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0922 %
|
||
|
||
Double Excitation Contribution : 4.9078 %
|
||
|
||
||T1||/||T2|| : 4.4018
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.228037 |
|
||
| 1 2 | 2 2 | 160 | | 0.866308 |
|
||
| 1 2 | 3 2 | 161 | | -0.353526 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.072701 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.070239 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.195031
|
||
|
||
Printed all double excitations greater than 0.044307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6926 %
|
||
|
||
Double Excitation Contribution : 4.3074 %
|
||
|
||
||T1||/||T2|| : 4.7134
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.332990 |
|
||
| 1 2 | 3 2 | 161 | | 0.906717 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.073650 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.051477 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.195645
|
||
|
||
Printed all double excitations greater than 0.041509
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
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 0.2129173792 5.7937766091
|
||
2 0.4072180950 11.0809680397
|
||
3 0.4605657554 12.5326317253
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.250223352250828
|
||
@@ 2 2 -460.055922636423645
|
||
@@ 2 3 -460.002574975960158
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5170 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1826 % / 1.3004 %
|
||
|
||
||T1||/||T2|| : 8.1506
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.924693 |
|
||
| 1 2 | 2 2 | 160 | | -0.279897 |
|
||
| 1 2 | 4 2 | 162 | | -0.208386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.051421 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.028943 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.025825 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.026516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.198511
|
||
|
||
|
||
Printed all double excitations greater than 0.024355
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0810 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7232 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2711 % / 1.0058 %
|
||
|
||
||T1||/||T2|| : 8.7931
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.241087 |
|
||
| 1 2 | 2 2 | 160 | | 0.848592 |
|
||
| 1 2 | 3 2 | 161 | | -0.411206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.024056 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.036071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.198719
|
||
|
||
|
||
Printed all double excitations greater than 0.022599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5326 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7133 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2755 % / 1.0111 %
|
||
|
||
||T1||/||T2|| : 8.7590
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.379563 |
|
||
| 1 2 | 3 2 | 161 | | 0.896520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.024702 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.030923 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.025985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.198709
|
||
|
||
|
||
Printed all double excitations greater than 0.022686
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
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 0.2321877304 6.3181495400
|
||
2 0.4251373984 11.5685770898
|
||
3 0.4691115347 12.7651742094
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.230953001029775
|
||
@@ 3 2 -460.038003333007623
|
||
@@ 3 3 -459.994029196653344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6351 %
|
||
|
||
Double Excitation Contribution : 6.3649 %
|
||
|
||
||T1||/||T2|| : 3.8355
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.915654 |
|
||
| 1 3 | 2 2 | 182 | | -0.241070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | -0.052543 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.121418 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | 0.061076 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | 0.054874 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
Printed all single excitations greater than 0.193530
|
||
|
||
Printed all double excitations greater than 0.050458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0922 %
|
||
|
||
Double Excitation Contribution : 4.9078 %
|
||
|
||
||T1||/||T2|| : 4.4018
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.228037 |
|
||
| 1 3 | 2 2 | 182 | | 0.866308 |
|
||
| 1 3 | 3 2 | 183 | | -0.353526 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.070239 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.072701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.195031
|
||
|
||
Printed all double excitations greater than 0.044307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6926 %
|
||
|
||
Double Excitation Contribution : 4.3074 %
|
||
|
||
||T1||/||T2|| : 4.7134
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.332990 |
|
||
| 1 3 | 3 2 | 183 | | 0.906717 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.051477 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.073650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.195645
|
||
|
||
Printed all double excitations greater than 0.041509
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
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 0.2129173792 5.7937766091
|
||
2 0.4072180950 11.0809680397
|
||
3 0.4605657554 12.5326317253
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.250223352250828
|
||
@@ 3 2 -460.055922636423531
|
||
@@ 3 3 -460.002574975960101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5170 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1826 % / 1.3004 %
|
||
|
||
||T1||/||T2|| : 8.1506
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.924693 |
|
||
| 1 3 | 2 2 | 182 | | -0.279897 |
|
||
| 1 3 | 4 2 | 184 | | -0.208386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.026516 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.051421 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.028943 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.025825 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.198511
|
||
|
||
|
||
Printed all double excitations greater than 0.024355
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0810 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7232 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2711 % / 1.0058 %
|
||
|
||
||T1||/||T2|| : 8.7931
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.241087 |
|
||
| 1 3 | 2 2 | 182 | | 0.848592 |
|
||
| 1 3 | 3 2 | 183 | | -0.411206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.024056 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.036071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.198719
|
||
|
||
|
||
Printed all double excitations greater than 0.022599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5326 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7133 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2755 % / 1.0111 %
|
||
|
||
||T1||/||T2|| : 8.7590
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.379563 |
|
||
| 1 3 | 3 2 | 183 | | 0.896520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.024702 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.025985 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.030923 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.198709
|
||
|
||
|
||
Printed all double excitations greater than 0.022686
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 95005
|
||
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 0.5017221827 13.6525550798
|
||
2 0.5040317070 13.7154004332
|
||
3 0.5446855775 14.8216485222
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.961418548713141
|
||
@@ 4 2 -459.959109024400789
|
||
@@ 4 3 -459.918455153932882
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6156 %
|
||
|
||
Double Excitation Contribution : 4.3844 %
|
||
|
||
||T1||/||T2|| : 4.6699
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.672786 |
|
||
| 3 2 | 1 2 | 79 | | 0.672786 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.056117 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.045782 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.045782 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.056117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.195566
|
||
|
||
Printed all double excitations greater than 0.041878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7862 %
|
||
|
||
Double Excitation Contribution : 4.2138 %
|
||
|
||
||T1||/||T2|| : 4.7678
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.664737 |
|
||
| 3 2 | 1 2 | 79 | | -0.664737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.042736 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.042736 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.042736 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.042736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9440
|
||
|
||
Printed all single excitations greater than 0.195741
|
||
|
||
Printed all double excitations greater than 0.041055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8216 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7395 %
|
||
|
||
Double Excitation Contribution : 4.2605 %
|
||
|
||
||T1||/||T2|| : 4.7404
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | -0.657940 |
|
||
| 3 2 | 2 2 | 80 | | 0.657943 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.008426 |
|
||
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.008426 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009868 |
|
||
| 3 2 1 1 | 3 2 5 4 | 95 71 | 15705 | -0.008820 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010239 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009868 |
|
||
| 3 2 1 1 | 2 3 4 5 | 71 95 | 21033 | 0.008820 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010239 |
|
||
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.013029 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.012941 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.032947 |
|
||
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.014692 |
|
||
| 1 2 3 1 | 32 2 1 4 | 169 71 | 15779 | 0.015684 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.032947 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.015684 |
|
||
| 1 2 3 1 | 26 3 1 4 | 163 72 | 15996 | -0.008478 |
|
||
| 1 2 3 1 | 33 3 2 4 | 213 72 | 16046 | 0.008478 |
|
||
| 1 2 3 1 | 33 2 1 5 | 170 94 | 20909 | 0.017333 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.017333 |
|
||
| 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | -0.011662 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.032947 |
|
||
| 3 1 1 2 | 3 12 4 1 | 72 127 | 28170 | -0.008478 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.015684 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.017333 |
|
||
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.013029 |
|
||
| 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | 0.011662 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.012940 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.032947 |
|
||
| 3 1 1 2 | 3 27 4 2 | 72 185 | 41104 | -0.008478 |
|
||
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.014692 |
|
||
| 3 1 1 2 | 2 33 4 2 | 71 191 | 42441 | 0.015684 |
|
||
| 3 1 1 2 | 2 34 5 2 | 94 192 | 42687 | 0.017333 |
|
||
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | -0.024463 |
|
||
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | 0.008968 |
|
||
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | 0.011267 |
|
||
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | -0.010453 |
|
||
| 1 1 3 2 | 22 13 1 1 | 159 128 | 28480 | 0.009132 |
|
||
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | -0.024463 |
|
||
| 1 1 3 2 | 32 23 1 2 | 169 181 | 40309 | -0.009132 |
|
||
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | 0.024463 |
|
||
| 1 1 3 2 | 34 23 2 2 | 214 181 | 40354 | -0.009132 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | 0.008968 |
|
||
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | -0.008968 |
|
||
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | 0.011267 |
|
||
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | -0.011267 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | -0.024463 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | 0.008968 |
|
||
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | 0.011267 |
|
||
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | -0.010453 |
|
||
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | -0.010453 |
|
||
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | 0.010453 |
|
||
| 1 1 3 2 | 22 33 1 2 | 159 191 | 42529 | -0.009132 |
|
||
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.010959 |
|
||
| 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | -0.009869 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.027430 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.014004 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.010903 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.018021 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.008741 |
|
||
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | 0.011267 |
|
||
| 4 1 1 1 | 2 38 4 4 | 35 167 | 74166 | 0.010959 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.023083 |
|
||
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.013004 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.011145 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.010562 |
|
||
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | -0.009751 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.016017 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.009599 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.021069 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.011535 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.014141 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.035874 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.017373 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.016017 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.009885 |
|
||
| 3 1 2 1 | 11 5 2 5 | 89 177 | 75690 | 0.008968 |
|
||
| 3 1 2 1 | 12 5 2 5 | 90 177 | 75691 | -0.009013 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.021069 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.011535 |
|
||
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.010959 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.014141 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | 0.009792 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.016852 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.009202 |
|
||
| 2 1 3 1 | 6 37 2 4 | 130 166 | 74114 | 0.009004 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.008674 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.021069 |
|
||
| 2 1 3 1 | 9 37 2 4 | 133 166 | 74117 | -0.009558 |
|
||
| 2 1 3 1 | 14 37 2 4 | 138 166 | 74122 | 0.011535 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.020396 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.012550 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.016017 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.016017 |
|
||
| 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | 0.009869 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.014141 |
|
||
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | -0.009792 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.014141 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 263 | 88244 | 0.011535 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.027430 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.014004 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.010903 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.018021 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.008741 |
|
||
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | -0.011267 |
|
||
| 4 3 1 3 | 1 2 5 1 | 45 263 | 88288 | 0.010959 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.017373 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.016017 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.009885 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.023083 |
|
||
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.013004 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.011145 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.016017 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.016017 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.009599 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.020396 |
|
||
| 3 3 2 3 | 21 12 2 1 | 99 273 | 89812 | -0.008968 |
|
||
| 3 3 2 3 | 22 12 2 1 | 100 273 | 89813 | 0.009013 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.016852 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.009202 |
|
||
| 2 3 3 3 | 16 1 2 1 | 140 262 | 88236 | -0.009004 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.008674 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.021069 |
|
||
| 2 3 3 3 | 19 1 2 1 | 143 262 | 88239 | 0.009557 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.012550 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.016017 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.035874 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.010562 |
|
||
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | 0.009751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9467
|
||
|
||
Printed all single excitations greater than 0.195693
|
||
|
||
Printed all double excitations greater than 0.008256
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 189863
|
||
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 0.4884750540 13.2920823715
|
||
2 0.5050296245 13.7425551498
|
||
3 0.5240266425 14.2594903040
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.974665677397979
|
||
@@ 4 2 -459.958111106899821
|
||
@@ 4 3 -459.939114088950703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2921 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8711 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2264 % / 0.9025 %
|
||
|
||
||T1||/||T2|| : 9.3585
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.665024 |
|
||
| 2 3 | 2 2 | 126 | | -0.212140 |
|
||
| 3 2 | 1 2 | 79 | | 0.665024 |
|
||
| 3 2 | 2 2 | 80 | | -0.212139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.009372 |
|
||
| 3 2 1 1 | 3 1 5 4 | 95 70 | (-) 15482 | 0.005045 |
|
||
| 3 2 1 1 | 5 1 5 4 | 97 70 | (-) 15484 | -0.005708 |
|
||
| 3 2 1 1 | 1 2 5 4 | 93 71 | (-) 15703 | 0.004665 |
|
||
| 3 2 1 1 | 2 1 4 5 | 71 93 | (+) 20587 | -0.004635 |
|
||
| 3 2 1 1 | 2 1 4 5 | 71 93 | (-) 20587 | -0.004665 |
|
||
| 3 2 1 1 | 1 2 4 5 | 70 94 | (+) 20809 | 0.004635 |
|
||
| 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.009372 |
|
||
| 3 2 1 1 | 1 3 4 5 | 70 95 | (-) 21032 | -0.005045 |
|
||
| 3 2 1 1 | 1 5 4 5 | 70 97 | (-) 21478 | 0.005708 |
|
||
| 1 2 3 1 | 22 1 1 4 | 159 70 | (-) 15546 | 0.005052 |
|
||
| 1 2 3 1 | 23 1 1 4 | 160 70 | (-) 15547 | -0.006462 |
|
||
| 1 2 3 1 | 26 1 1 4 | 163 70 | (-) 15550 | -0.011192 |
|
||
| 1 2 3 1 | 27 1 1 4 | 164 70 | (-) 15551 | 0.006271 |
|
||
| 1 2 3 1 | 32 1 1 4 | 169 70 | (-) 15556 | -0.006157 |
|
||
| 1 2 3 1 | 33 1 2 4 | 213 70 | (+) 15600 | -0.006862 |
|
||
| 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | 0.014303 |
|
||
| 1 2 3 1 | 34 1 2 4 | 214 70 | (-) 15601 | -0.008383 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.005456 |
|
||
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.004800 |
|
||
| 1 2 3 1 | 24 2 1 5 | 161 94 | (-) 20900 | -0.005989 |
|
||
| 3 1 1 2 | 1 12 4 1 | 70 127 | (+) 28168 | -0.006862 |
|
||
| 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | -0.014303 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.005456 |
|
||
| 3 1 1 2 | 1 13 4 1 | 70 128 | (-) 28391 | 0.008383 |
|
||
| 3 1 1 2 | 1 23 4 2 | 70 181 | (-) 40210 | -0.005052 |
|
||
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.004800 |
|
||
| 3 1 1 2 | 1 24 4 2 | 70 182 | (-) 40433 | 0.006462 |
|
||
| 3 1 1 2 | 2 25 5 2 | 94 183 | (-) 40680 | 0.005989 |
|
||
| 3 1 1 2 | 1 27 4 2 | 70 185 | (-) 41102 | -0.011192 |
|
||
| 3 1 1 2 | 1 28 4 2 | 70 186 | (-) 41325 | -0.006271 |
|
||
| 3 1 1 2 | 1 33 4 2 | 70 191 | (-) 42440 | -0.006157 |
|
||
| 1 1 3 2 | 24 12 1 1 | 161 127 | (-) 28259 | 0.004802 |
|
||
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.005451 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.006125 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.010264 |
|
||
| 1 1 3 2 | 33 25 2 2 | 213 183 | (-) 40799 | -0.004802 |
|
||
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.005400 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.005747 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.005451 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.006632 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.006125 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.009042 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.010264 |
|
||
| 1 1 3 2 | 25 27 1 2 | 162 185 | (+) 41194 | 0.005296 |
|
||
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.005400 |
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (+) 73848 | -0.012549 |
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.018584 |
|
||
| 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.008925 |
|
||
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.010124 |
|
||
| 4 1 1 1 | 3 36 2 4 | 14 165 | (+) 73851 | 0.007846 |
|
||
| 4 1 1 1 | 3 36 2 4 | 14 165 | (-) 73851 | -0.011975 |
|
||
| 4 1 1 1 | 5 36 2 4 | 16 165 | (-) 73853 | -0.004349 |
|
||
| 4 1 1 1 | 6 36 2 4 | 17 165 | (+) 73854 | 0.004322 |
|
||
| 4 1 1 1 | 6 36 2 4 | 17 165 | (-) 73854 | -0.005208 |
|
||
| 4 1 1 1 | 7 36 2 4 | 18 165 | (-) 73855 | -0.004887 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.011631 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.008282 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.004994 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.004265 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.005742 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | 0.004682 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.006731 |
|
||
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | 0.004798 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.020185 |
|
||
| 3 1 2 1 | 2 36 2 4 | 80 165 | (-) 73917 | -0.010437 |
|
||
| 3 1 2 1 | 4 36 2 4 | 82 165 | (-) 73919 | 0.005626 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.004404 |
|
||
| 2 1 3 1 | 14 35 1 4 | 115 164 | (-) 73805 | 0.010404 |
|
||
| 2 1 3 1 | 16 35 1 4 | 117 164 | (+) 73807 | 0.005199 |
|
||
| 2 1 3 1 | 16 35 1 4 | 117 164 | (-) 73807 | -0.005860 |
|
||
| 2 1 3 1 | 17 35 1 4 | 118 164 | (-) 73808 | -0.006502 |
|
||
| 2 1 3 1 | 18 35 1 4 | 119 164 | (+) 73809 | -0.004892 |
|
||
| 2 1 3 1 | 18 35 1 4 | 119 164 | (-) 73809 | -0.009678 |
|
||
| 2 1 3 1 | 20 35 1 4 | 121 164 | (+) 73811 | -0.005008 |
|
||
| 2 1 3 1 | 20 35 1 4 | 121 164 | (-) 73811 | 0.004569 |
|
||
| 2 1 3 1 | 1 35 2 4 | 125 164 | (-) 73815 | -0.005267 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.016028 |
|
||
| 2 1 3 1 | 2 36 2 4 | 126 165 | (+) 73963 | 0.009087 |
|
||
| 2 1 3 1 | 2 36 2 4 | 126 165 | (-) 73963 | -0.008748 |
|
||
| 2 1 3 1 | 4 36 2 4 | 128 165 | (-) 73965 | -0.006545 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.004384 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (+) 87970 | -0.012549 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.018584 |
|
||
| 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.008925 |
|
||
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.010124 |
|
||
| 4 2 1 2 | 2 23 3 2 | 24 261 | (+) 87973 | 0.007846 |
|
||
| 4 2 1 2 | 2 23 3 2 | 24 261 | (-) 87973 | -0.011975 |
|
||
| 4 2 1 2 | 4 23 3 2 | 26 261 | (-) 87975 | -0.004349 |
|
||
| 4 2 1 2 | 5 23 3 2 | 27 261 | (+) 87976 | 0.004322 |
|
||
| 4 2 1 2 | 5 23 3 2 | 27 261 | (-) 87976 | -0.005208 |
|
||
| 4 2 1 2 | 6 23 3 2 | 28 261 | (-) 87977 | -0.004887 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.016028 |
|
||
| 3 2 2 2 | 12 23 2 2 | 90 261 | (-) 88039 | -0.008748 |
|
||
| 3 2 2 2 | 14 23 2 2 | 92 261 | (-) 88041 | -0.006545 |
|
||
| 2 2 3 2 | 1 22 2 2 | 125 260 | (-) 87927 | 0.010404 |
|
||
| 2 2 3 2 | 3 22 2 2 | 127 260 | (+) 87929 | 0.005199 |
|
||
| 2 2 3 2 | 3 22 2 2 | 127 260 | (-) 87929 | -0.005860 |
|
||
| 2 2 3 2 | 4 22 2 2 | 128 260 | (-) 87930 | -0.006502 |
|
||
| 2 2 3 2 | 5 22 2 2 | 129 260 | (+) 87931 | 0.004892 |
|
||
| 2 2 3 2 | 5 22 2 2 | 129 260 | (-) 87931 | 0.009678 |
|
||
| 2 2 3 2 | 7 22 2 2 | 131 260 | (+) 87933 | -0.005008 |
|
||
| 2 2 3 2 | 7 22 2 2 | 131 260 | (-) 87933 | 0.004569 |
|
||
| 2 2 3 2 | 11 22 2 2 | 135 260 | (-) 87937 | 0.005267 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.020185 |
|
||
| 2 2 3 2 | 12 23 2 2 | 136 261 | (-) 88085 | -0.010437 |
|
||
| 2 2 3 2 | 14 23 2 2 | 138 261 | (-) 88087 | 0.005626 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.011631 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.008282 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.004994 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.004265 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.005742 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | 0.004682 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.006731 |
|
||
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | 0.004798 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.004384 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.004404 |
|
||
| 2 3 3 3 | 2 6 2 1 | 126 267 | (+) 88957 | -0.009087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.198868
|
||
|
||
|
||
Printed all double excitations greater than 0.004250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7426 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6853 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2359 % / 1.0789 %
|
||
|
||
||T1||/||T2|| : 8.6638
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.678740 |
|
||
| 3 2 | 1 2 | 79 | | 0.678740 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.026982 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.026982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9606
|
||
|
||
|
||
Printed all single excitations greater than 0.198681
|
||
|
||
|
||
Printed all double excitations greater than 0.022932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9363 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1831 % / 0.8805 %
|
||
|
||
||T1||/||T2|| : 9.6443
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.207397 |
|
||
| 2 3 | 2 2 | 126 | | 0.655351 |
|
||
| 3 2 | 1 2 | 79 | | 0.207397 |
|
||
| 3 2 | 2 2 | 80 | | 0.655351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.004205 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005269 |
|
||
| 3 2 1 1 | 3 2 5 4 | 95 71 | (-) 15705 | 0.004324 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005111 |
|
||
| 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.004205 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005269 |
|
||
| 3 2 1 1 | 2 3 4 5 | 71 95 | (-) 21033 | -0.004324 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005111 |
|
||
| 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | 0.004383 |
|
||
| 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | 0.004851 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004776 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.009150 |
|
||
| 1 2 3 1 | 32 2 1 4 | 169 71 | (-) 15779 | -0.006320 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005519 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.016422 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.007918 |
|
||
| 1 2 3 1 | 33 3 2 4 | 213 72 | (-) 16046 | -0.004454 |
|
||
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.009088 |
|
||
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | 0.005358 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.008205 |
|
||
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.007768 |
|
||
| 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | -0.004383 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005519 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.016422 |
|
||
| 3 1 1 2 | 3 12 4 1 | 72 127 | (-) 28170 | 0.004454 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.007918 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.008205 |
|
||
| 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | -0.004851 |
|
||
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.009088 |
|
||
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.007768 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004776 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.009150 |
|
||
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | -0.005358 |
|
||
| 3 1 1 2 | 2 33 4 2 | 71 191 | (-) 42441 | -0.006320 |
|
||
| 1 1 3 2 | 33 12 1 1 | 170 127 | (-) 28268 | -0.005150 |
|
||
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004516 |
|
||
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.013707 |
|
||
| 1 1 3 2 | 32 23 1 2 | 169 181 | (-) 40309 | -0.004911 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.004715 |
|
||
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.006337 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.004831 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.013707 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.004715 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.005721 |
|
||
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.006337 |
|
||
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.005298 |
|
||
| 1 1 3 2 | 34 27 1 2 | 171 185 | (-) 41203 | 0.004295 |
|
||
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004516 |
|
||
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.005037 |
|
||
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.005298 |
|
||
| 1 1 3 2 | 22 33 1 2 | 159 191 | (-) 42529 | -0.004911 |
|
||
| 1 1 3 2 | 23 34 1 2 | 160 192 | (+) 42753 | -0.004365 |
|
||
| 1 1 3 2 | 33 34 2 2 | 213 192 | (-) 42806 | -0.005150 |
|
||
| 1 1 3 2 | 26 35 1 2 | 163 193 | (-) 42979 | 0.004295 |
|
||
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.005467 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.012404 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.013099 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.006424 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.006741 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.005404 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.006759 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.008792 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.004406 |
|
||
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.005582 |
|
||
| 4 1 1 1 | 2 38 4 4 | 35 167 | (-) 74166 | -0.005417 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.004679 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.010914 |
|
||
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.006155 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | -0.005218 |
|
||
| 4 1 1 1 | 7 2 3 5 | 29 174 | (-) 75189 | 0.004232 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.007369 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.016786 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007635 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.005599 |
|
||
| 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | -0.004636 |
|
||
| 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | 0.004562 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.006381 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005669 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.008447 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.004588 |
|
||
| 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | -0.004685 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.004236 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006205 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.010843 |
|
||
| 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | 0.004771 |
|
||
| 2 1 3 1 | 14 37 2 4 | 138 166 | (-) 74122 | -0.005704 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.010367 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006343 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.008121 |
|
||
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.005467 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.006381 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.007369 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 263 | (-) 88244 | 0.005704 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.012404 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.013100 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.006424 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.006741 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.005404 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.006759 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.008792 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.004406 |
|
||
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.005582 |
|
||
| 4 3 1 3 | 1 2 5 1 | 45 263 | (-) 88288 | 0.005417 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007635 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.005599 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.004679 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.010914 |
|
||
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.006155 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | -0.005218 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005669 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.010367 |
|
||
| 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | -0.004636 |
|
||
| 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | 0.004562 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.008447 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.004588 |
|
||
| 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | -0.004685 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.004236 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006205 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.010843 |
|
||
| 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | 0.004771 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006343 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.008121 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.016786 |
|
||
| 2 3 3 3 | 16 8 2 1 | 140 269 | (-) 89265 | 0.004232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.198933
|
||
|
||
|
||
Printed all double excitations greater than 0.004125
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 307
|
||
Number of t2 amplitudes : 108108
|
||
Total number of amplitudes in ccsd : 108415
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -460.4631407314031435
|
||
Iter. 1: Coupled cluster CC3 energy : -460.4746505401217860
|
||
Iter. 2: Coupled cluster CC3 energy : -460.4750241125597654
|
||
Iter. 3: Coupled cluster CC3 energy : -460.4752645671512141
|
||
Iter. 4: Coupled cluster CC3 energy : -460.4752816796962520
|
||
Iter. 5: Coupled cluster CC3 energy : -460.4752748530183908
|
||
Iter. 6: Coupled cluster CC3 energy : -460.4752752613400730
|
||
Iter. 7: Coupled cluster CC3 energy : -460.4752756707995900
|
||
Iter. 8: Coupled cluster CC3 energy : -460.4752755412548026
|
||
Iter. 9: Coupled cluster CC3 energy : -460.4752755403515607
|
||
|
||
CC3 energy converged to within 0.10D-07 is -460.475275540352
|
||
Final 2-norm of the CC vector function: 7.06886801D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0901803316
|
||
|
||
Total RSTAR energy: -460.4631407314
|
||
|
||
Total CC3 energy: -460.4752755404
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 108415
|
||
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= 0.541007
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3967474173 10.7960464060
|
||
2 0.4994193777 13.5898925682
|
||
3 0.5380565200 14.6412626930
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.078528123068395
|
||
@@ 1 2 -459.975856162662524
|
||
@@ 1 3 -459.937219020327518
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7960 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3634 %
|
||
|
||
Double Excitation Contribution : 5.6366 %
|
||
|
||
||T1||/||T2|| : 4.0916
|
||
|
||
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 | 173 | | 0.913895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.084765 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.053842 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | 0.055483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9211
|
||
|
||
Printed all single excitations greater than 0.194282
|
||
|
||
Printed all double excitations greater than 0.047483
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5899 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2437 %
|
||
|
||
Double Excitation Contribution : 4.7563 %
|
||
|
||
||T1||/||T2|| : 4.4749
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.671635 |
|
||
| 3 3 | 1 2 | 285 | | 0.671635 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.044832 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.044832 |
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.058080 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.058080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9555
|
||
|
||
Printed all single excitations greater than 0.195186
|
||
|
||
Printed all double excitations greater than 0.043618
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6413 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7515 %
|
||
|
||
Double Excitation Contribution : 6.2485 %
|
||
|
||
||T1||/||T2|| : 3.8735
|
||
|
||
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 | 173 | | -0.218080 |
|
||
| 1 1 | 2 5 | 174 | | -0.587412 |
|
||
| 1 1 | 3 5 | 175 | | 0.396995 |
|
||
| 2 2 | 1 2 | 239 | | 0.381098 |
|
||
| 2 2 | 2 2 | 240 | | -0.205311 |
|
||
| 3 3 | 1 2 | 285 | | 0.381098 |
|
||
| 3 3 | 2 2 | 286 | | -0.205311 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.054717 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.054717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.193651
|
||
|
||
Printed all double excitations greater than 0.049994
|
||
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= 0.538057
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.396752 10.796168
|
||
2 0.499420 13.589901
|
||
3 0.538057 14.641289
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.937218042271979
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7962 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3634 %
|
||
|
||
Double Excitation Contribution : 5.6366 %
|
||
|
||
||T1||/||T2|| : 4.0916
|
||
|
||
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 | 173 | | 0.913895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.084765 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.053842 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | 0.055483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9211
|
||
|
||
Printed all single excitations greater than 0.194282
|
||
|
||
Printed all double excitations greater than 0.047483
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5899 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2437 %
|
||
|
||
Double Excitation Contribution : 4.7563 %
|
||
|
||
||T1||/||T2|| : 4.4749
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.671635 |
|
||
| 3 3 | 1 2 | 285 | | 0.671635 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.044832 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.044832 |
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.058080 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.058080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9555
|
||
|
||
Printed all single excitations greater than 0.195186
|
||
|
||
Printed all double excitations greater than 0.043618
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6413 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7515 %
|
||
|
||
Double Excitation Contribution : 6.2485 %
|
||
|
||
||T1||/||T2|| : 3.8735
|
||
|
||
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 | 173 | | -0.218061 |
|
||
| 1 1 | 2 5 | 174 | | -0.587413 |
|
||
| 1 1 | 3 5 | 175 | | 0.396995 |
|
||
| 2 2 | 1 2 | 239 | | 0.381101 |
|
||
| 2 2 | 2 2 | 240 | | -0.205314 |
|
||
| 3 3 | 1 2 | 285 | | 0.381101 |
|
||
| 3 3 | 2 2 | 286 | | -0.205314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.054716 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.054716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.193651
|
||
|
||
Printed all double excitations greater than 0.049994
|
||
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= 0.499420
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.396839 10.798530
|
||
2 0.499469 13.591231
|
||
|
||
Converged root to diff. -0.000049 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.975806960330772
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7985 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3811 %
|
||
|
||
Double Excitation Contribution : 5.6189 %
|
||
|
||
||T1||/||T2|| : 4.0984
|
||
|
||
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 | 173 | | 0.913952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.084546 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.053753 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | 0.055391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9211
|
||
|
||
Printed all single excitations greater than 0.194300
|
||
|
||
Printed all double excitations greater than 0.047408
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2628 %
|
||
|
||
Double Excitation Contribution : 4.7372 %
|
||
|
||
||T1||/||T2|| : 4.4844
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.671746 |
|
||
| 3 3 | 1 2 | 285 | | 0.671746 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.044618 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.044618 |
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.057944 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.057944 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9556
|
||
|
||
Printed all single excitations greater than 0.195205
|
||
|
||
Printed all double excitations greater than 0.043530
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.396839
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.397057 10.804459
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.397057
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.397056 10.804451
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -460.078219273613456
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8045 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4232 %
|
||
|
||
Double Excitation Contribution : 5.5768 %
|
||
|
||
||T1||/||T2|| : 4.1148
|
||
|
||
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 | 173 | | 0.914095 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.084005 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.053536 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | 0.055155 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9212
|
||
|
||
Printed all single excitations greater than 0.194343
|
||
|
||
Printed all double excitations greater than 0.047230
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216523
|
||
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= 0.488475
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2785334736 7.5792813657
|
||
2 0.4679934858 12.7347505509
|
||
3 0.4868286267 13.2472808057
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.196742066741706
|
||
@@ 1 2 -460.007282054512871
|
||
@@ 1 3 -459.988446913644339
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0885 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1956 % / 0.7158 %
|
||
|
||
||T1||/||T2|| : 10.4265
|
||
|
||
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 | 173 | | 0.894434 |
|
||
| 1 1 | 2 5 | 174 | | -0.343557 |
|
||
| 1 1 | 4 5 | 176 | | -0.241790 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.023564 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.199086
|
||
|
||
|
||
Printed all double excitations greater than 0.019094
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7991 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4049 % / 0.7960 %
|
||
|
||
||T1||/||T2|| : 9.0704
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.650606 |
|
||
| 2 2 | 2 2 | 240 | | -0.229289 |
|
||
| 3 3 | 1 2 | 285 | | 0.650606 |
|
||
| 3 3 | 2 2 | 286 | | -0.229289 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.024513 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.024513 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.034319 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.198795
|
||
|
||
|
||
Printed all double excitations greater than 0.021917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5730 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2909 % / 1.1360 %
|
||
|
||
||T1||/||T2|| : 8.3114
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.665972 |
|
||
| 2 2 | 2 2 | 240 | | -0.205916 |
|
||
| 3 3 | 1 2 | 285 | | -0.665972 |
|
||
| 3 3 | 2 2 | 286 | | 0.205916 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.043055 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.198568
|
||
|
||
|
||
Printed all double excitations greater than 0.023891
|
||
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= 0.486829
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.278533 7.579275
|
||
2 0.467992 12.734713
|
||
3 0.486827 13.247238
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.988448468832132
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0885 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1956 % / 0.7158 %
|
||
|
||
||T1||/||T2|| : 10.4265
|
||
|
||
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 | 173 | | 0.894434 |
|
||
| 1 1 | 2 5 | 174 | | -0.343557 |
|
||
| 1 1 | 4 5 | 176 | | -0.241790 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.023564 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.199086
|
||
|
||
|
||
Printed all double excitations greater than 0.019094
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7991 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4049 % / 0.7960 %
|
||
|
||
||T1||/||T2|| : 9.0704
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.650606 |
|
||
| 2 2 | 2 2 | 240 | | -0.229289 |
|
||
| 3 3 | 1 2 | 285 | | 0.650606 |
|
||
| 3 3 | 2 2 | 286 | | -0.229289 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.024513 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.024513 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.034319 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.198795
|
||
|
||
|
||
Printed all double excitations greater than 0.021917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5730 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2909 % / 1.1360 %
|
||
|
||
||T1||/||T2|| : 8.3114
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.665972 |
|
||
| 2 2 | 2 2 | 240 | | -0.205916 |
|
||
| 3 3 | 1 2 | 285 | | -0.665972 |
|
||
| 3 3 | 2 2 | 286 | | 0.205916 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.043055 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.198568
|
||
|
||
|
||
Printed all double excitations greater than 0.023891
|
||
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= 0.467992
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.278531 7.579201
|
||
2 0.468004 12.735045
|
||
|
||
Converged root to diff. -0.000012 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -460.007271216721506
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0885 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1956 % / 0.7158 %
|
||
|
||
||T1||/||T2|| : 10.4265
|
||
|
||
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 | 173 | | 0.894434 |
|
||
| 1 1 | 2 5 | 174 | | -0.343557 |
|
||
| 1 1 | 4 5 | 176 | | -0.241790 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.023564 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.199086
|
||
|
||
|
||
Printed all double excitations greater than 0.019094
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7350 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8009 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4041 % / 0.7950 %
|
||
|
||
||T1||/||T2|| : 9.0773
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.650614 |
|
||
| 2 2 | 2 2 | 240 | | -0.229295 |
|
||
| 3 3 | 1 2 | 285 | | 0.650614 |
|
||
| 3 3 | 2 2 | 286 | | -0.229295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.024480 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.024480 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.034277 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.198797
|
||
|
||
|
||
Printed all double excitations greater than 0.021901
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.278531
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.278696 7.583696
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.278696
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.278696 7.583697
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -460.196579805389376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0990 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1930 % / 0.7080 %
|
||
|
||
||T1||/||T2|| : 10.4875
|
||
|
||
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 | 173 | | 0.894459 |
|
||
| 1 1 | 2 5 | 174 | | -0.343596 |
|
||
| 1 1 | 4 5 | 176 | | -0.241807 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.023396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.199097
|
||
|
||
|
||
Printed all double excitations greater than 0.018984
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
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= 0.469112
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2270432099 6.1781600172
|
||
2 0.4220423744 11.4843572013
|
||
3 0.4662929141 12.6884756407
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.248232330438782
|
||
@@ 2 2 -460.053233166001462
|
||
@@ 2 3 -460.008982626225873
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8415 %
|
||
|
||
Double Excitation Contribution : 8.1585 %
|
||
|
||
||T1||/||T2|| : 3.3552
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.905396 |
|
||
| 1 2 | 2 2 | 160 | | -0.243443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | -0.057578 |
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.148474 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | 0.072127 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | 0.063857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
Printed all single excitations greater than 0.191668
|
||
|
||
Printed all double excitations greater than 0.057126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7200 %
|
||
|
||
Double Excitation Contribution : 6.2800 %
|
||
|
||
||T1||/||T2|| : 3.8631
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.231552 |
|
||
| 1 2 | 2 2 | 160 | | 0.860736 |
|
||
| 1 2 | 3 2 | 161 | | -0.347092 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.051478 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.092196 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.082703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.193618
|
||
|
||
Printed all double excitations greater than 0.050120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6885 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5112 %
|
||
|
||
Double Excitation Contribution : 5.4888 %
|
||
|
||
||T1||/||T2|| : 4.1496
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.329262 |
|
||
| 1 2 | 3 2 | 161 | | 0.902420 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.054528 |
|
||
| 2 2 1 2 | 12 7 1 1 | 12 222 | 49295 | -0.047569 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.084562 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.062076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.194434
|
||
|
||
Printed all double excitations greater than 0.046856
|
||
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= 0.466293
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.227049 6.178314
|
||
2 0.422043 11.484364
|
||
3 0.466293 12.688485
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -460.008982288809420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8415 %
|
||
|
||
Double Excitation Contribution : 8.1585 %
|
||
|
||
||T1||/||T2|| : 3.3552
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.905399 |
|
||
| 1 2 | 2 2 | 160 | | -0.243430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | -0.057578 |
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.148474 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | 0.072127 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | 0.063858 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
Printed all single excitations greater than 0.191668
|
||
|
||
Printed all double excitations greater than 0.057126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7200 %
|
||
|
||
Double Excitation Contribution : 6.2800 %
|
||
|
||
||T1||/||T2|| : 3.8631
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.231537 |
|
||
| 1 2 | 2 2 | 160 | | 0.860746 |
|
||
| 1 2 | 3 2 | 161 | | -0.347076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.051479 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.092198 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.082704 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.193618
|
||
|
||
Printed all double excitations greater than 0.050120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6885 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5113 %
|
||
|
||
Double Excitation Contribution : 5.4887 %
|
||
|
||
||T1||/||T2|| : 4.1496
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.329233 |
|
||
| 1 2 | 3 2 | 161 | | 0.902432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.054527 |
|
||
| 2 2 1 2 | 12 7 1 1 | 12 222 | 49295 | -0.047569 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.084564 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.062076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.194434
|
||
|
||
Printed all double excitations greater than 0.046856
|
||
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= 0.422043
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.227163 6.181429
|
||
2 0.422097 11.485834
|
||
|
||
Converged root to diff. -0.000054 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -460.053178891255357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8782 %
|
||
|
||
Double Excitation Contribution : 8.1218 %
|
||
|
||
||T1||/||T2|| : 3.3634
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.905633 |
|
||
| 1 2 | 2 2 | 160 | | -0.243324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | -0.057503 |
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.147913 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | 0.071929 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | 0.063711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9559
|
||
|
||
Printed all single excitations greater than 0.191706
|
||
|
||
Printed all double excitations greater than 0.056997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4858 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7509 %
|
||
|
||
Double Excitation Contribution : 6.2491 %
|
||
|
||
||T1||/||T2|| : 3.8733
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.231448 |
|
||
| 1 2 | 2 2 | 160 | | 0.860946 |
|
||
| 1 2 | 3 2 | 161 | | -0.347077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.051227 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.091762 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.082390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
Printed all single excitations greater than 0.193650
|
||
|
||
Printed all double excitations greater than 0.049996
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.227163
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.227636 6.194289
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.227636
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.227635 6.194265
|
||
|
||
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 -460.247640466784731
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0147 %
|
||
|
||
Double Excitation Contribution : 7.9853 %
|
||
|
||
||T1||/||T2|| : 3.3946
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.906497 |
|
||
| 1 2 | 2 2 | 160 | | -0.242934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | -0.057212 |
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.145801 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | 0.071183 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | 0.063142 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
Printed all single excitations greater than 0.191849
|
||
|
||
Printed all double excitations greater than 0.056516
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
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= 0.460566
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2095086120 5.7010193362
|
||
2 0.4051639101 11.0250708244
|
||
3 0.4581208716 12.4661030528
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.265766928361302
|
||
@@ 2 2 -460.070111630300346
|
||
@@ 2 3 -460.017154668711328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1013 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2294 % / 1.6693 %
|
||
|
||
||T1||/||T2|| : 7.1880
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.922027 |
|
||
| 1 2 | 2 2 | 160 | | -0.281461 |
|
||
| 1 2 | 4 2 | 162 | | -0.209149 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.063398 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.034124 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.030042 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031250 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.198092
|
||
|
||
|
||
Printed all double excitations greater than 0.027559
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0251 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3261 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3764 % / 1.2975 %
|
||
|
||
||T1||/||T2|| : 7.6642
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.244469 |
|
||
| 1 2 | 2 2 | 160 | | 0.848699 |
|
||
| 1 2 | 3 2 | 161 | | -0.406410 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.031584 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.045658 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.198319
|
||
|
||
|
||
Printed all double excitations greater than 0.025876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4661 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2806 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3796 % / 1.3398 %
|
||
|
||
||T1||/||T2|| : 7.5604
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.377927 |
|
||
| 1 2 | 3 2 | 161 | | 0.895656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.036829 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.036014 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.031266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
|
||
Printed all single excitations greater than 0.198273
|
||
|
||
|
||
Printed all double excitations greater than 0.026225
|
||
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= 0.458121
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.209508 5.700996
|
||
2 0.405160 11.024957
|
||
3 0.458117 12.465996
|
||
|
||
Converged root to diff. 0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -460.017158617439804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1013 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2294 % / 1.6693 %
|
||
|
||
||T1||/||T2|| : 7.1880
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.922031 |
|
||
| 1 2 | 2 2 | 160 | | -0.281450 |
|
||
| 1 2 | 4 2 | 162 | | -0.209150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.063399 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.034124 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.030043 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031250 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.198092
|
||
|
||
|
||
Printed all double excitations greater than 0.027559
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0250 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3261 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3764 % / 1.2975 %
|
||
|
||
||T1||/||T2|| : 7.6642
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.244456 |
|
||
| 1 2 | 2 2 | 160 | | 0.848715 |
|
||
| 1 2 | 3 2 | 161 | | -0.406381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.031585 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.045659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.198319
|
||
|
||
|
||
Printed all double excitations greater than 0.025876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4660 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2806 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3796 % / 1.3398 %
|
||
|
||
||T1||/||T2|| : 7.5604
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.377892 |
|
||
| 1 2 | 3 2 | 161 | | 0.895674 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.036829 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.036015 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.031266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
|
||
Printed all single excitations greater than 0.198273
|
||
|
||
|
||
Printed all double excitations greater than 0.026225
|
||
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= 0.405160
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.209613 5.703872
|
||
2 0.405205 11.026185
|
||
|
||
Converged root to diff. -0.000045 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -460.070070693627429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1114 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2281 % / 1.6605 %
|
||
|
||
||T1||/||T2|| : 7.2076
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.922133 |
|
||
| 1 2 | 2 2 | 160 | | -0.281325 |
|
||
| 1 2 | 4 2 | 162 | | -0.209102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.063117 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.034026 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.029966 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031097 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.198102
|
||
|
||
|
||
Printed all double excitations greater than 0.027485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3366 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3733 % / 1.2901 %
|
||
|
||
||T1||/||T2|| : 7.6888
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.244353 |
|
||
| 1 2 | 2 2 | 160 | | 0.848837 |
|
||
| 1 2 | 3 2 | 161 | | -0.406327 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.031366 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.045436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.198330
|
||
|
||
|
||
Printed all double excitations greater than 0.025795
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.209613
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.209977 5.713772
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.209977
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.209977 5.713773
|
||
|
||
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 -460.265298224316098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7138 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1447 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2243 % / 1.6310 %
|
||
|
||
||T1||/||T2|| : 7.2731
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.922443 |
|
||
| 1 2 | 2 2 | 160 | | -0.280965 |
|
||
| 1 2 | 4 2 | 162 | | -0.208957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.062114 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.033661 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.029689 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.030641 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.198136
|
||
|
||
|
||
Printed all double excitations greater than 0.027242
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
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= 0.469112
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2270432099 6.1781600172
|
||
2 0.4220423743 11.4843572013
|
||
3 0.4662929141 12.6884756407
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.248232330438952
|
||
@@ 3 2 -460.053233166001803
|
||
@@ 3 3 -460.008982626226100
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8415 %
|
||
|
||
Double Excitation Contribution : 8.1585 %
|
||
|
||
||T1||/||T2|| : 3.3552
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.905396 |
|
||
| 1 3 | 2 2 | 182 | | -0.243443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | -0.057578 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.148474 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | 0.072127 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | 0.063857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
Printed all single excitations greater than 0.191668
|
||
|
||
Printed all double excitations greater than 0.057126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7200 %
|
||
|
||
Double Excitation Contribution : 6.2800 %
|
||
|
||
||T1||/||T2|| : 3.8631
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.231552 |
|
||
| 1 3 | 2 2 | 182 | | 0.860736 |
|
||
| 1 3 | 3 2 | 183 | | -0.347092 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.051478 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.082703 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.092196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.193618
|
||
|
||
Printed all double excitations greater than 0.050120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6885 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5112 %
|
||
|
||
Double Excitation Contribution : 5.4888 %
|
||
|
||
||T1||/||T2|| : 4.1496
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.329262 |
|
||
| 1 3 | 3 2 | 183 | | 0.902420 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 7 14 4 2 | 76 252 | 56049 | -0.047569 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.054528 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.062076 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.084562 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.194434
|
||
|
||
Printed all double excitations greater than 0.046856
|
||
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= 0.466293
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.227049 6.178314
|
||
2 0.422043 11.484364
|
||
3 0.466293 12.688485
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -460.008982288809591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8415 %
|
||
|
||
Double Excitation Contribution : 8.1585 %
|
||
|
||
||T1||/||T2|| : 3.3552
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.905399 |
|
||
| 1 3 | 2 2 | 182 | | -0.243430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | -0.057578 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.148474 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | 0.072127 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | 0.063858 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
Printed all single excitations greater than 0.191668
|
||
|
||
Printed all double excitations greater than 0.057126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7200 %
|
||
|
||
Double Excitation Contribution : 6.2800 %
|
||
|
||
||T1||/||T2|| : 3.8631
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.231537 |
|
||
| 1 3 | 2 2 | 182 | | 0.860746 |
|
||
| 1 3 | 3 2 | 183 | | -0.347076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.051479 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.082704 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.092198 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.193618
|
||
|
||
Printed all double excitations greater than 0.050120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6885 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5113 %
|
||
|
||
Double Excitation Contribution : 5.4887 %
|
||
|
||
||T1||/||T2|| : 4.1496
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.329233 |
|
||
| 1 3 | 3 2 | 183 | | 0.902432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 7 14 4 2 | 76 252 | 56049 | -0.047569 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.054527 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.062076 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.084564 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.194434
|
||
|
||
Printed all double excitations greater than 0.046856
|
||
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= 0.422043
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.227163 6.181429
|
||
2 0.422097 11.485834
|
||
|
||
Converged root to diff. -0.000054 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -460.053178891255641
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8782 %
|
||
|
||
Double Excitation Contribution : 8.1218 %
|
||
|
||
||T1||/||T2|| : 3.3634
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.905633 |
|
||
| 1 3 | 2 2 | 182 | | -0.243324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | -0.057503 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.147913 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | 0.071929 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | 0.063711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9559
|
||
|
||
Printed all single excitations greater than 0.191706
|
||
|
||
Printed all double excitations greater than 0.056997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4858 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7509 %
|
||
|
||
Double Excitation Contribution : 6.2491 %
|
||
|
||
||T1||/||T2|| : 3.8733
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.231448 |
|
||
| 1 3 | 2 2 | 182 | | 0.860946 |
|
||
| 1 3 | 3 2 | 183 | | -0.347077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.051227 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.082390 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.091762 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
Printed all single excitations greater than 0.193650
|
||
|
||
Printed all double excitations greater than 0.049996
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.227163
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.227636 6.194289
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.227636
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.227635 6.194265
|
||
|
||
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 -460.247640466784901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0147 %
|
||
|
||
Double Excitation Contribution : 7.9853 %
|
||
|
||
||T1||/||T2|| : 3.3946
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.906497 |
|
||
| 1 3 | 2 2 | 182 | | -0.242934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | -0.057212 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.145801 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | 0.071183 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | 0.063142 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
Printed all single excitations greater than 0.191849
|
||
|
||
Printed all double excitations greater than 0.056516
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
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= 0.460566
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2095086120 5.7010193362
|
||
2 0.4051639101 11.0250708244
|
||
3 0.4581208716 12.4661030528
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.265766928361472
|
||
@@ 3 2 -460.070111630300630
|
||
@@ 3 3 -460.017154668711385
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1013 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2294 % / 1.6693 %
|
||
|
||
||T1||/||T2|| : 7.1880
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.922027 |
|
||
| 1 3 | 2 2 | 182 | | -0.281461 |
|
||
| 1 3 | 4 2 | 184 | | -0.209149 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031250 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.063398 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.034124 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.030042 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.198092
|
||
|
||
|
||
Printed all double excitations greater than 0.027559
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0251 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3261 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3764 % / 1.2975 %
|
||
|
||
||T1||/||T2|| : 7.6642
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.244469 |
|
||
| 1 3 | 2 2 | 182 | | 0.848699 |
|
||
| 1 3 | 3 2 | 183 | | -0.406410 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.031584 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.045658 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.198319
|
||
|
||
|
||
Printed all double excitations greater than 0.025876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4661 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2806 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3796 % / 1.3398 %
|
||
|
||
||T1||/||T2|| : 7.5604
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.377927 |
|
||
| 1 3 | 3 2 | 183 | | 0.895656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.036829 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.031266 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.036014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
|
||
Printed all single excitations greater than 0.198273
|
||
|
||
|
||
Printed all double excitations greater than 0.026225
|
||
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= 0.458121
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.209508 5.700996
|
||
2 0.405160 11.024957
|
||
3 0.458117 12.465996
|
||
|
||
Converged root to diff. 0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -460.017158617440145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1013 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2294 % / 1.6693 %
|
||
|
||
||T1||/||T2|| : 7.1880
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.922031 |
|
||
| 1 3 | 2 2 | 182 | | -0.281450 |
|
||
| 1 3 | 4 2 | 184 | | -0.209150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031250 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.063399 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.034124 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.030043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.198092
|
||
|
||
|
||
Printed all double excitations greater than 0.027559
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0250 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3261 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3764 % / 1.2975 %
|
||
|
||
||T1||/||T2|| : 7.6642
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.244456 |
|
||
| 1 3 | 2 2 | 182 | | 0.848715 |
|
||
| 1 3 | 3 2 | 183 | | -0.406381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.031585 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.045659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.198319
|
||
|
||
|
||
Printed all double excitations greater than 0.025876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4660 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2806 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3796 % / 1.3398 %
|
||
|
||
||T1||/||T2|| : 7.5604
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.377892 |
|
||
| 1 3 | 3 2 | 183 | | 0.895674 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.036829 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.031266 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.036015 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
|
||
Printed all single excitations greater than 0.198273
|
||
|
||
|
||
Printed all double excitations greater than 0.026225
|
||
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= 0.405160
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.209613 5.703872
|
||
2 0.405205 11.026185
|
||
|
||
Converged root to diff. -0.000045 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -460.070070693627770
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1114 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2281 % / 1.6605 %
|
||
|
||
||T1||/||T2|| : 7.2076
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.922133 |
|
||
| 1 3 | 2 2 | 182 | | -0.281325 |
|
||
| 1 3 | 4 2 | 184 | | -0.209102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031097 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.063117 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.034026 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.029966 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.198102
|
||
|
||
|
||
Printed all double excitations greater than 0.027485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3366 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3733 % / 1.2901 %
|
||
|
||
||T1||/||T2|| : 7.6888
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.244353 |
|
||
| 1 3 | 2 2 | 182 | | 0.848837 |
|
||
| 1 3 | 3 2 | 183 | | -0.406327 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.031366 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.045436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.198330
|
||
|
||
|
||
Printed all double excitations greater than 0.025795
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.209613
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.209977 5.713772
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.209977
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.209977 5.713773
|
||
|
||
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 -460.265298224316325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7138 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1447 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2243 % / 1.6310 %
|
||
|
||
||T1||/||T2|| : 7.2731
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.922443 |
|
||
| 1 3 | 2 2 | 182 | | -0.280965 |
|
||
| 1 3 | 4 2 | 184 | | -0.208957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.030641 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.062114 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.033661 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.029689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.198136
|
||
|
||
|
||
Printed all double excitations greater than 0.027242
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 95005
|
||
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= 0.544686
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4994150645 13.5897752006
|
||
2 0.5017584176 13.6535410813
|
||
3 0.5430095035 14.7760402307
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.975860475843035
|
||
@@ 4 2 -459.973517122774354
|
||
@@ 4 3 -459.932266036802105
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5898 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5166 %
|
||
|
||
Double Excitation Contribution : 5.4834 %
|
||
|
||
||T1||/||T2|| : 4.1517
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.669064 |
|
||
| 3 2 | 1 2 | 79 | | 0.669064 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062153 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053589 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053589 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
Printed all single excitations greater than 0.194439
|
||
|
||
Printed all double excitations greater than 0.046833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6535 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7043 %
|
||
|
||
Double Excitation Contribution : 5.2957 %
|
||
|
||
||T1||/||T2|| : 4.2288
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.661256 |
|
||
| 3 2 | 1 2 | 79 | | -0.661256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.050464 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.050464 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.050464 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050464 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9406
|
||
|
||
Printed all single excitations greater than 0.194632
|
||
|
||
Printed all double excitations greater than 0.046025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7807 %
|
||
|
||
Double Excitation Contribution : 5.2193 %
|
||
|
||
||T1||/||T2|| : 4.2614
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | -0.654585 |
|
||
| 3 2 | 2 2 | 80 | | 0.654587 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.010302 |
|
||
| 3 2 1 1 | 3 2 5 4 | 95 71 | 15705 | -0.009166 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010449 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.010301 |
|
||
| 3 2 1 1 | 2 3 4 5 | 71 95 | 21033 | 0.009166 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010449 |
|
||
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.014632 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.014553 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.035455 |
|
||
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.015469 |
|
||
| 1 2 3 1 | 32 2 1 4 | 169 71 | 15779 | 0.016181 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.035455 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.016181 |
|
||
| 1 2 3 1 | 33 2 1 5 | 170 94 | 20909 | 0.018044 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.018044 |
|
||
| 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | -0.011597 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.035455 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.016181 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.018044 |
|
||
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.014632 |
|
||
| 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | 0.011597 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.014553 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.035455 |
|
||
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.015468 |
|
||
| 3 1 1 2 | 2 33 4 2 | 71 191 | 42441 | 0.016181 |
|
||
| 3 1 1 2 | 2 34 5 2 | 94 192 | 42687 | 0.018044 |
|
||
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | -0.031603 |
|
||
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | 0.011654 |
|
||
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | 0.013715 |
|
||
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | -0.011367 |
|
||
| 1 1 3 2 | 22 13 1 1 | 159 128 | 28480 | 0.009893 |
|
||
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | -0.031603 |
|
||
| 1 1 3 2 | 32 23 1 2 | 169 181 | 40309 | -0.009893 |
|
||
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | 0.031603 |
|
||
| 1 1 3 2 | 34 23 2 2 | 214 181 | 40354 | -0.009893 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | 0.011654 |
|
||
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | -0.011654 |
|
||
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | 0.013715 |
|
||
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | -0.013715 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | -0.031603 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | 0.011654 |
|
||
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | 0.013715 |
|
||
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | -0.011367 |
|
||
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | -0.011367 |
|
||
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | 0.011367 |
|
||
| 1 1 3 2 | 22 33 1 2 | 159 191 | 42529 | -0.009893 |
|
||
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.011257 |
|
||
| 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | -0.011600 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.035516 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.017717 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.012811 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.021264 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.009556 |
|
||
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | 0.012254 |
|
||
| 4 1 1 1 | 2 38 4 4 | 35 167 | 74166 | 0.011257 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.026041 |
|
||
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.014529 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.012254 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.012166 |
|
||
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | -0.010502 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.016562 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.010106 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.022765 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.012034 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.016670 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.041467 |
|
||
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | -0.010386 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.018365 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.016562 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.010392 |
|
||
| 3 1 2 1 | 11 5 2 5 | 89 177 | 75690 | 0.009511 |
|
||
| 3 1 2 1 | 12 5 2 5 | 90 177 | 75691 | -0.009469 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.022766 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.012034 |
|
||
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.011256 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.016670 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | 0.011683 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.018423 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.010122 |
|
||
| 2 1 3 1 | 6 37 2 4 | 130 166 | 74114 | 0.009842 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.009321 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.022766 |
|
||
| 2 1 3 1 | 9 37 2 4 | 133 166 | 74117 | -0.010208 |
|
||
| 2 1 3 1 | 14 37 2 4 | 138 166 | 74122 | 0.012034 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.024893 |
|
||
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | -0.010386 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.013569 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.016562 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.016562 |
|
||
| 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | 0.011600 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.016670 |
|
||
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | -0.011683 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.016670 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 263 | 88244 | 0.012034 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.035516 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.017717 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.012811 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.021264 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.009556 |
|
||
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | -0.012254 |
|
||
| 4 3 1 3 | 1 2 5 1 | 45 263 | 88288 | 0.011256 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.018365 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.016562 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.010392 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.026041 |
|
||
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.014529 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.012254 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.016562 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.016562 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.010106 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.024892 |
|
||
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | 0.010386 |
|
||
| 3 3 2 3 | 21 12 2 1 | 99 273 | 89812 | -0.009511 |
|
||
| 3 3 2 3 | 22 12 2 1 | 100 273 | 89813 | 0.009469 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.018423 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.010122 |
|
||
| 2 3 3 3 | 16 1 2 1 | 140 262 | 88236 | -0.009842 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.009321 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.022765 |
|
||
| 2 3 3 3 | 19 1 2 1 | 143 262 | 88239 | 0.010208 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.013569 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.016562 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.041467 |
|
||
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | 0.010386 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.012166 |
|
||
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | 0.010502 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9464
|
||
|
||
Printed all single excitations greater than 0.194711
|
||
|
||
Printed all double excitations greater than 0.009138
|
||
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= 0.543010
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.499416 13.589798
|
||
2 0.501759 13.653555
|
||
3 0.543010 14.776062
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.932265254512060
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5898 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5166 %
|
||
|
||
Double Excitation Contribution : 5.4834 %
|
||
|
||
||T1||/||T2|| : 4.1517
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.669064 |
|
||
| 3 2 | 1 2 | 79 | | 0.669064 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062153 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053589 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053589 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
Printed all single excitations greater than 0.194439
|
||
|
||
Printed all double excitations greater than 0.046833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7043 %
|
||
|
||
Double Excitation Contribution : 5.2957 %
|
||
|
||
||T1||/||T2|| : 4.2288
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.661256 |
|
||
| 3 2 | 1 2 | 79 | | -0.661256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.050464 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.050464 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.050464 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050464 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9406
|
||
|
||
Printed all single excitations greater than 0.194632
|
||
|
||
Printed all double excitations greater than 0.046025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7807 %
|
||
|
||
Double Excitation Contribution : 5.2193 %
|
||
|
||
||T1||/||T2|| : 4.2614
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | -0.654585 |
|
||
| 3 2 | 2 2 | 80 | | 0.654587 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.010302 |
|
||
| 3 2 1 1 | 3 2 5 4 | 95 71 | 15705 | -0.009166 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010449 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.010301 |
|
||
| 3 2 1 1 | 2 3 4 5 | 71 95 | 21033 | 0.009166 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010449 |
|
||
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.014632 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.014553 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.035455 |
|
||
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.015469 |
|
||
| 1 2 3 1 | 32 2 1 4 | 169 71 | 15779 | 0.016181 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.035455 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.016181 |
|
||
| 1 2 3 1 | 33 2 1 5 | 170 94 | 20909 | 0.018044 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.018044 |
|
||
| 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | -0.011597 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.035455 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.016181 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.018044 |
|
||
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.014632 |
|
||
| 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | 0.011597 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.014553 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.035455 |
|
||
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.015468 |
|
||
| 3 1 1 2 | 2 33 4 2 | 71 191 | 42441 | 0.016181 |
|
||
| 3 1 1 2 | 2 34 5 2 | 94 192 | 42687 | 0.018044 |
|
||
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | -0.031603 |
|
||
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | 0.011654 |
|
||
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | 0.013715 |
|
||
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | -0.011367 |
|
||
| 1 1 3 2 | 22 13 1 1 | 159 128 | 28480 | 0.009893 |
|
||
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | -0.031603 |
|
||
| 1 1 3 2 | 32 23 1 2 | 169 181 | 40309 | -0.009893 |
|
||
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | 0.031603 |
|
||
| 1 1 3 2 | 34 23 2 2 | 214 181 | 40354 | -0.009893 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | 0.011654 |
|
||
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | -0.011654 |
|
||
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | 0.013715 |
|
||
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | -0.013715 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | -0.031603 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | 0.011654 |
|
||
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | 0.013715 |
|
||
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | -0.011367 |
|
||
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | -0.011367 |
|
||
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | 0.011367 |
|
||
| 1 1 3 2 | 22 33 1 2 | 159 191 | 42529 | -0.009893 |
|
||
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.011257 |
|
||
| 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | -0.011600 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.035516 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.017717 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.012811 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.021264 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.009556 |
|
||
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | 0.012254 |
|
||
| 4 1 1 1 | 2 38 4 4 | 35 167 | 74166 | 0.011257 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.026041 |
|
||
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.014529 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.012254 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.012166 |
|
||
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | -0.010502 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.016562 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.010106 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.022765 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.012034 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.016670 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.041467 |
|
||
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | -0.010386 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.018365 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.016562 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.010392 |
|
||
| 3 1 2 1 | 11 5 2 5 | 89 177 | 75690 | 0.009511 |
|
||
| 3 1 2 1 | 12 5 2 5 | 90 177 | 75691 | -0.009469 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.022766 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.012034 |
|
||
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.011257 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.016670 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | 0.011683 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.018423 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.010122 |
|
||
| 2 1 3 1 | 6 37 2 4 | 130 166 | 74114 | 0.009842 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.009321 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.022766 |
|
||
| 2 1 3 1 | 9 37 2 4 | 133 166 | 74117 | -0.010208 |
|
||
| 2 1 3 1 | 14 37 2 4 | 138 166 | 74122 | 0.012034 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.024893 |
|
||
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | -0.010386 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.013569 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.016562 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.016562 |
|
||
| 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | 0.011600 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.016670 |
|
||
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | -0.011683 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.016670 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 263 | 88244 | 0.012034 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.035516 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.017717 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.012811 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.021264 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.009556 |
|
||
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | -0.012254 |
|
||
| 4 3 1 3 | 1 2 5 1 | 45 263 | 88288 | 0.011256 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.018365 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.016562 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.010392 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.026041 |
|
||
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.014529 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.012254 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.016562 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.016562 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.010106 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.024892 |
|
||
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | 0.010386 |
|
||
| 3 3 2 3 | 21 12 2 1 | 99 273 | 89812 | -0.009511 |
|
||
| 3 3 2 3 | 22 12 2 1 | 100 273 | 89813 | 0.009469 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.018423 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.010122 |
|
||
| 2 3 3 3 | 16 1 2 1 | 140 262 | 88236 | -0.009842 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.009321 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.022765 |
|
||
| 2 3 3 3 | 19 1 2 1 | 143 262 | 88239 | 0.010208 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.013569 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.016562 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.041467 |
|
||
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | 0.010386 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.012166 |
|
||
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | 0.010502 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9464
|
||
|
||
Printed all single excitations greater than 0.194711
|
||
|
||
Printed all double excitations greater than 0.009138
|
||
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= 0.501759
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.499466 13.591170
|
||
2 0.501801 13.654689
|
||
|
||
Converged root to diff. -0.000042 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.973474951616822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5401 %
|
||
|
||
Double Excitation Contribution : 5.4599 %
|
||
|
||
||T1||/||T2|| : 4.1612
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.669191 |
|
||
| 3 2 | 1 2 | 79 | | 0.669191 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062022 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053440 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053440 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062022 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9534
|
||
|
||
Printed all single excitations greater than 0.194463
|
||
|
||
Printed all double excitations greater than 0.046733
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6547 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7244 %
|
||
|
||
Double Excitation Contribution : 5.2756 %
|
||
|
||
||T1||/||T2|| : 4.2374
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.661330 |
|
||
| 3 2 | 1 2 | 79 | | -0.661330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.050304 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.050304 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.050304 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050304 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9407
|
||
|
||
Printed all single excitations greater than 0.194653
|
||
|
||
Printed all double excitations greater than 0.045937
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.499466
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.499467 13.591202
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.975808053551759
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5401 %
|
||
|
||
Double Excitation Contribution : 5.4599 %
|
||
|
||
||T1||/||T2|| : 4.1612
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.669191 |
|
||
| 3 2 | 1 2 | 79 | | 0.669191 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062022 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053440 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053440 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062022 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9534
|
||
|
||
Printed all single excitations greater than 0.194463
|
||
|
||
Printed all double excitations greater than 0.046733
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 189863
|
||
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= 0.524027
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4867984983 13.2464609714
|
||
2 0.5030665348 13.6891367624
|
||
3 0.5230088782 14.2317955296
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.988477042002444
|
||
@@ 4 2 -459.972209005521961
|
||
@@ 4 3 -459.952266662163595
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5682 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2921 % / 1.1397 %
|
||
|
||
||T1||/||T2|| : 8.2971
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.665961 |
|
||
| 2 3 | 2 2 | 126 | | -0.205890 |
|
||
| 3 2 | 1 2 | 79 | | 0.665961 |
|
||
| 3 2 | 2 2 | 80 | | -0.205890 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024176 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198563
|
||
|
||
|
||
Printed all double excitations greater than 0.023931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6891 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3145 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3115 % / 1.3740 %
|
||
|
||
||T1||/||T2|| : 7.6373
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.677718 |
|
||
| 3 2 | 1 2 | 79 | | 0.677718 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030300 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030300 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
|
||
Printed all single excitations greater than 0.198307
|
||
|
||
|
||
Printed all double excitations greater than 0.025965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6705 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2343 % / 1.0952 %
|
||
|
||
||T1||/||T2|| : 8.6149
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.206516 |
|
||
| 2 3 | 2 2 | 126 | | 0.654980 |
|
||
| 3 2 | 1 2 | 79 | | 0.206516 |
|
||
| 3 2 | 2 2 | 80 | | 0.654980 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005455 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005232 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005455 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005232 |
|
||
| 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | 0.004682 |
|
||
| 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | 0.005205 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.005267 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.009930 |
|
||
| 1 2 3 1 | 32 2 1 4 | 169 71 | (-) 15779 | -0.006537 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005930 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.017735 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.008207 |
|
||
| 1 2 3 1 | 33 3 2 4 | 213 72 | (-) 16046 | -0.004641 |
|
||
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.011219 |
|
||
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.004951 |
|
||
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | 0.005712 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.008536 |
|
||
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.008663 |
|
||
| 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | -0.004682 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005930 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.017735 |
|
||
| 3 1 1 2 | 3 12 4 1 | 72 127 | (-) 28170 | 0.004641 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.008207 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.008536 |
|
||
| 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | -0.005205 |
|
||
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.011219 |
|
||
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.008663 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.005267 |
|
||
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.004951 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.009930 |
|
||
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | -0.005712 |
|
||
| 3 1 1 2 | 2 33 4 2 | 71 191 | (-) 42441 | -0.006537 |
|
||
| 1 1 3 2 | 33 12 1 1 | 170 127 | (-) 28268 | -0.005401 |
|
||
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004767 |
|
||
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.018260 |
|
||
| 1 1 3 2 | 32 23 1 2 | 169 181 | (-) 40309 | -0.005458 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.006315 |
|
||
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.007847 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.005252 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.018260 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.006315 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.006867 |
|
||
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.007847 |
|
||
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.005808 |
|
||
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004767 |
|
||
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.005585 |
|
||
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.005808 |
|
||
| 1 1 3 2 | 22 33 1 2 | 159 191 | (-) 42529 | -0.005458 |
|
||
| 1 1 3 2 | 23 34 1 2 | 160 192 | (+) 42753 | -0.004707 |
|
||
| 1 1 3 2 | 33 34 2 2 | 213 192 | (-) 42806 | -0.005401 |
|
||
| 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.004895 |
|
||
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.006354 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.015459 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.016827 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.007811 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.008461 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.006313 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.007826 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.010332 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.004791 |
|
||
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.006069 |
|
||
| 4 1 1 1 | 2 38 4 4 | 35 167 | (-) 74166 | -0.005590 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.006024 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.012301 |
|
||
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.006884 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | -0.005738 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.008687 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.019488 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.008132 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.005853 |
|
||
| 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | -0.004881 |
|
||
| 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | 0.004781 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.007529 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006946 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.009301 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.005076 |
|
||
| 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | -0.005124 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006680 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.011820 |
|
||
| 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | 0.005119 |
|
||
| 2 1 3 1 | 14 37 2 4 | 138 166 | (-) 74122 | -0.005989 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.012588 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006839 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.008436 |
|
||
| 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.004895 |
|
||
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.006354 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.007529 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.008687 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 263 | (-) 88244 | 0.005989 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.015459 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.016827 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.007811 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.008461 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.006313 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.007826 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.010332 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.004791 |
|
||
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.006069 |
|
||
| 4 3 1 3 | 1 2 5 1 | 45 263 | (-) 88288 | 0.005590 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.008132 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.005853 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.006024 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.012301 |
|
||
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.006884 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | -0.005738 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006946 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.012588 |
|
||
| 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | -0.004881 |
|
||
| 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | 0.004781 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.009301 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.005076 |
|
||
| 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | -0.005124 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006680 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.011820 |
|
||
| 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | 0.005119 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006839 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.008436 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.019488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.198666
|
||
|
||
|
||
Printed all double excitations greater than 0.004612
|
||
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= 0.523009
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.486797 13.246433
|
||
2 0.503065 13.689106
|
||
3 0.523008 14.231778
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.952267300475683
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5682 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2921 % / 1.1397 %
|
||
|
||
||T1||/||T2|| : 8.2971
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.665960 |
|
||
| 2 3 | 2 2 | 126 | | -0.205892 |
|
||
| 3 2 | 1 2 | 79 | | 0.665960 |
|
||
| 3 2 | 2 2 | 80 | | -0.205892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024176 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198563
|
||
|
||
|
||
Printed all double excitations greater than 0.023931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6891 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3145 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3115 % / 1.3740 %
|
||
|
||
||T1||/||T2|| : 7.6373
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.677718 |
|
||
| 3 2 | 1 2 | 79 | | 0.677718 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030300 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030300 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
|
||
Printed all single excitations greater than 0.198307
|
||
|
||
|
||
Printed all double excitations greater than 0.025965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6705 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2343 % / 1.0952 %
|
||
|
||
||T1||/||T2|| : 8.6149
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.206515 |
|
||
| 2 3 | 2 2 | 126 | | 0.654980 |
|
||
| 3 2 | 1 2 | 79 | | 0.206515 |
|
||
| 3 2 | 2 2 | 80 | | 0.654980 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005455 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005232 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005455 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005232 |
|
||
| 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | 0.004682 |
|
||
| 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | 0.005205 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.005267 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.009930 |
|
||
| 1 2 3 1 | 32 2 1 4 | 169 71 | (-) 15779 | -0.006537 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005930 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.017735 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.008207 |
|
||
| 1 2 3 1 | 33 3 2 4 | 213 72 | (-) 16046 | -0.004641 |
|
||
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.011219 |
|
||
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.004951 |
|
||
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | 0.005712 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.008536 |
|
||
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.008663 |
|
||
| 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | -0.004682 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005930 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.017735 |
|
||
| 3 1 1 2 | 3 12 4 1 | 72 127 | (-) 28170 | 0.004641 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.008207 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.008536 |
|
||
| 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | -0.005205 |
|
||
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.011219 |
|
||
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.008663 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.005267 |
|
||
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.004951 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.009930 |
|
||
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | -0.005712 |
|
||
| 3 1 1 2 | 2 33 4 2 | 71 191 | (-) 42441 | -0.006537 |
|
||
| 1 1 3 2 | 33 12 1 1 | 170 127 | (-) 28268 | -0.005401 |
|
||
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004767 |
|
||
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.018260 |
|
||
| 1 1 3 2 | 32 23 1 2 | 169 181 | (-) 40309 | -0.005458 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.006315 |
|
||
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.007847 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.005252 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.018260 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.006315 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.006867 |
|
||
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.007847 |
|
||
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.005808 |
|
||
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004767 |
|
||
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.005585 |
|
||
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.005808 |
|
||
| 1 1 3 2 | 22 33 1 2 | 159 191 | (-) 42529 | -0.005458 |
|
||
| 1 1 3 2 | 23 34 1 2 | 160 192 | (+) 42753 | -0.004707 |
|
||
| 1 1 3 2 | 33 34 2 2 | 213 192 | (-) 42806 | -0.005401 |
|
||
| 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.004895 |
|
||
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.006354 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.015459 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.016827 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.007811 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.008461 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.006313 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.007826 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.010332 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.004791 |
|
||
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.006069 |
|
||
| 4 1 1 1 | 2 38 4 4 | 35 167 | (-) 74166 | -0.005590 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.006024 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.012301 |
|
||
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.006884 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | -0.005738 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.008687 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.019488 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.008132 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.005853 |
|
||
| 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | -0.004881 |
|
||
| 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | 0.004781 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.007529 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006946 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.009301 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.005076 |
|
||
| 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | -0.005124 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006680 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.011820 |
|
||
| 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | 0.005119 |
|
||
| 2 1 3 1 | 14 37 2 4 | 138 166 | (-) 74122 | -0.005989 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.012588 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006839 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.008436 |
|
||
| 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.004895 |
|
||
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.006354 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.007529 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.008687 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 263 | (-) 88244 | 0.005989 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.015459 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.016827 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.007811 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.008461 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.006313 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.007826 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.010332 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.004791 |
|
||
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.006069 |
|
||
| 4 3 1 3 | 1 2 5 1 | 45 263 | (-) 88288 | 0.005590 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.008132 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.005853 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.006024 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.012301 |
|
||
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.006884 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | -0.005738 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006946 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.012588 |
|
||
| 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | -0.004881 |
|
||
| 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | 0.004781 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.009301 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.005076 |
|
||
| 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | -0.005124 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006680 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.011820 |
|
||
| 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | 0.005119 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006839 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.008436 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.019488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.198666
|
||
|
||
|
||
Printed all double excitations greater than 0.004612
|
||
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= 0.503065
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.486816 13.246925
|
||
2 0.503088 13.689720
|
||
|
||
Converged root to diff. -0.000023 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.972187582763411
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5707 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2914 % / 1.1378 %
|
||
|
||
||T1||/||T2|| : 8.3046
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.665968 |
|
||
| 2 3 | 2 2 | 126 | | -0.205901 |
|
||
| 3 2 | 1 2 | 79 | | 0.665968 |
|
||
| 3 2 | 2 2 | 80 | | -0.205901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024145 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024145 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198566
|
||
|
||
|
||
Printed all double excitations greater than 0.023910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3177 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3109 % / 1.3715 %
|
||
|
||
||T1||/||T2|| : 7.6447
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.677729 |
|
||
| 3 2 | 1 2 | 79 | | 0.677729 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030262 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
|
||
Printed all single excitations greater than 0.198311
|
||
|
||
|
||
Printed all double excitations greater than 0.025941
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.486816
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.486832 13.247366
|
||
|
||
Converged root to diff. -0.000016 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.988443792927569
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2474 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5731 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2909 % / 1.1360 %
|
||
|
||
||T1||/||T2|| : 8.3117
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.665976 |
|
||
| 2 3 | 2 2 | 126 | | -0.205905 |
|
||
| 3 2 | 1 2 | 79 | | 0.665976 |
|
||
| 3 2 | 2 2 | 80 | | -0.205905 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024112 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198568
|
||
|
||
|
||
Printed all double excitations greater than 0.023890
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -460.0901803316
|
||
Total MP2 energy: -460.4473150840
|
||
Total CC2 energy: -460.4487944153
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.4024681 | 10.95171 | 88331.533 | 96.91 |
|
||
| ^1A1 | 2 | 0.5047645 | 13.73534 | 110782.993 | 97.15 |
|
||
| ^1A1 | 3 | 0.5427190 | 14.76814 | 119113.053 | 96.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.2801695 | 7.62380 | 61490.093 | 99.42 |
|
||
| ^3A1 | 2 | 0.4710814 | 12.81878 | 103390.420 | 99.22 |
|
||
| ^3A1 | 3 | 0.4909325 | 13.35895 | 107747.239 | 99.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2369831 | 6.44864 | 52011.779 | 96.02 |
|
||
| ^1B1 | 2 | 0.4267155 | 11.61152 | 93653.224 | 96.09 |
|
||
| ^1B1 | 3 | 0.4699717 | 12.78858 | 103146.861 | 96.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.2159668 | 5.87676 | 47399.239 | 98.97 |
|
||
| ^3B1 | 2 | 0.4086751 | 11.12061 | 89693.813 | 98.89 |
|
||
| ^3B1 | 3 | 0.4610684 | 12.54631 | 101192.822 | 98.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2369831 | 6.44864 | 52011.779 | 96.02 |
|
||
| ^1B2 | 2 | 0.4267155 | 11.61152 | 93653.224 | 96.09 |
|
||
| ^1B2 | 3 | 0.4699717 | 12.78858 | 103146.861 | 96.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.2159668 | 5.87676 | 47399.239 | 98.97 |
|
||
| ^3B2 | 2 | 0.4086751 | 11.12061 | 89693.813 | 98.89 |
|
||
| ^3B2 | 3 | 0.4610684 | 12.54631 | 101192.822 | 98.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5047644 | 13.73534 | 110782.971 | 96.65 |
|
||
| ^1A2 | 2 | 0.5073006 | 13.80435 | 111339.609 | 96.80 |
|
||
| ^1A2 | 3 | 0.5497309 | 14.95894 | 120651.975 | 96.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4909317 | 13.35893 | 107747.055 | 99.06 |
|
||
| ^3A2 | 2 | 0.5086662 | 13.84151 | 111639.335 | 98.93 |
|
||
| ^3A2 | 3 | 0.5276916 | 14.35922 | 115814.920 | 99.18 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -460.0463263331
|
||
2 ^1A1 -459.9440299540
|
||
3 ^1A1 -459.9060754068
|
||
1 ^3A1 -460.1686249358
|
||
2 ^3A1 -459.9777129966
|
||
3 ^3A1 -459.9578618657
|
||
1 ^1B1 -460.2118113108
|
||
2 ^1B1 -460.0220789231
|
||
3 ^1B1 -459.9788227333
|
||
1 ^3B1 -460.2328275917
|
||
2 ^3B1 -460.0401193304
|
||
3 ^3B1 -459.9877259900
|
||
1 ^1B2 -460.2118113108
|
||
2 ^1B2 -460.0220789231
|
||
3 ^1B2 -459.9788227333
|
||
1 ^3B2 -460.2328275917
|
||
2 ^3B2 -460.0401193304
|
||
3 ^3B2 -459.9877259900
|
||
1 ^1A2 -459.9440300556
|
||
2 ^1A2 -459.9414938261
|
||
3 ^1A2 -459.8990635649
|
||
1 ^3A2 -459.9578627076
|
||
2 ^3A2 -459.9401281747
|
||
3 ^3A2 -459.9211028080
|
||
|
||
|
||
Total SCF energy: -460.0901803316
|
||
Total RSTAR energy: -460.4487944153
|
||
Total CCSD energy: -460.4631407314
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.4001502 | 10.88864 | 87822.815 | 95.41 |
|
||
| ^1A1 | 2 | 0.5017224 | 13.65256 | 110115.332 | 96.18 |
|
||
| ^1A1 | 3 | 0.5410069 | 14.72155 | 118737.291 | 95.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.2780240 | 7.56542 | 61019.208 | 99.23 |
|
||
| ^3A1 | 2 | 0.4690150 | 12.76255 | 102936.887 | 99.04 |
|
||
| ^3A1 | 3 | 0.4884748 | 13.29207 | 107207.816 | 98.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2321877 | 6.31815 | 50959.316 | 93.64 |
|
||
| ^1B1 | 2 | 0.4251374 | 11.56858 | 93306.873 | 95.09 |
|
||
| ^1B1 | 3 | 0.4691115 | 12.76517 | 102958.080 | 95.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.2129174 | 5.79378 | 46729.963 | 98.52 |
|
||
| ^3B1 | 2 | 0.4072181 | 11.08097 | 89374.040 | 98.72 |
|
||
| ^3B1 | 3 | 0.4605658 | 12.53263 | 101082.498 | 98.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2321877 | 6.31815 | 50959.316 | 93.64 |
|
||
| ^1B2 | 2 | 0.4251374 | 11.56858 | 93306.873 | 95.09 |
|
||
| ^1B2 | 3 | 0.4691115 | 12.76517 | 102958.080 | 95.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.2129174 | 5.79378 | 46729.963 | 98.52 |
|
||
| ^3B2 | 2 | 0.4072181 | 11.08097 | 89374.040 | 98.72 |
|
||
| ^3B2 | 3 | 0.4605658 | 12.53263 | 101082.498 | 98.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5017222 | 13.65256 | 110115.290 | 95.62 |
|
||
| ^1A2 | 2 | 0.5040317 | 13.71540 | 110622.172 | 95.79 |
|
||
| ^1A2 | 3 | 0.5446856 | 14.82165 | 119544.665 | 95.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4884751 | 13.29208 | 107207.881 | 98.87 |
|
||
| ^3A2 | 2 | 0.5050296 | 13.74256 | 110841.190 | 98.69 |
|
||
| ^3A2 | 3 | 0.5240266 | 14.25949 | 115010.553 | 98.94 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -460.0629905419
|
||
2 ^1A1 -459.9614183579
|
||
3 ^1A1 -459.9221338224
|
||
1 ^3A1 -460.1851167607
|
||
2 ^3A1 -459.9941257604
|
||
3 ^3A1 -459.9746659745
|
||
1 ^1B1 -460.2309530010
|
||
2 ^1B1 -460.0380033330
|
||
3 ^1B1 -459.9940291967
|
||
1 ^3B1 -460.2502233523
|
||
2 ^3B1 -460.0559226364
|
||
3 ^3B1 -460.0025749760
|
||
1 ^1B2 -460.2309530010
|
||
2 ^1B2 -460.0380033330
|
||
3 ^1B2 -459.9940291967
|
||
1 ^3B2 -460.2502233523
|
||
2 ^3B2 -460.0559226364
|
||
3 ^3B2 -460.0025749760
|
||
1 ^1A2 -459.9614185487
|
||
2 ^1A2 -459.9591090244
|
||
3 ^1A2 -459.9184551539
|
||
1 ^3A2 -459.9746656774
|
||
2 ^3A2 -459.9581111069
|
||
3 ^3A2 -459.9391140890
|
||
|
||
|
||
Total SCF energy: -460.0901803316
|
||
Total RSTAR energy: -460.4631407314
|
||
Total CC3 energy: -460.4752755404
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3970563 | 10.80445 | 87143.777 | 94.42 |
|
||
| ^1A1 | 2 | 0.4994686 | 13.59123 | 109620.681 | 95.26 |
|
||
| ^1A1 | 3 | 0.5380575 | 14.64129 | 118089.970 | 93.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.2786957 | 7.58370 | 61166.643 | 99.10 |
|
||
| ^3A1 | 2 | 0.4680043 | 12.73505 | 102715.075 | 98.80 |
|
||
| ^3A1 | 3 | 0.4868271 | 13.24724 | 106846.191 | 98.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2276351 | 6.19427 | 49960.123 | 92.01 |
|
||
| ^1B1 | 2 | 0.4220966 | 11.48583 | 92639.506 | 93.75 |
|
||
| ^1B1 | 3 | 0.4662933 | 12.68848 | 102339.539 | 94.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.2099773 | 5.71377 | 46084.694 | 98.14 |
|
||
| ^3B1 | 2 | 0.4052048 | 11.02618 | 88932.184 | 98.34 |
|
||
| ^3B1 | 3 | 0.4581169 | 12.46600 | 100545.042 | 98.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2276351 | 6.19427 | 49960.123 | 92.01 |
|
||
| ^1B2 | 2 | 0.4220966 | 11.48583 | 92639.506 | 93.75 |
|
||
| ^1B2 | 3 | 0.4662933 | 12.68848 | 102339.539 | 94.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.2099773 | 5.71377 | 46084.694 | 98.14 |
|
||
| ^3B2 | 2 | 0.4052048 | 11.02618 | 88932.184 | 98.34 |
|
||
| ^3B2 | 3 | 0.4581169 | 12.46600 | 100545.042 | 98.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4994675 | 13.59120 | 109620.442 | 94.54 |
|
||
| ^1A2 | 2 | 0.5018006 | 13.65469 | 110132.498 | 94.72 |
|
||
| ^1A2 | 3 | 0.5430103 | 14.77606 | 119176.981 | 94.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4868317 | 13.24737 | 106847.217 | 98.57 |
|
||
| ^3A2 | 2 | 0.5030880 | 13.68972 | 110415.043 | 98.32 |
|
||
| ^3A2 | 3 | 0.5230082 | 14.23178 | 114787.040 | 98.67 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -460.0782192736
|
||
2 ^1A1 -459.9758069603
|
||
3 ^1A1 -459.9372180423
|
||
1 ^3A1 -460.1965798054
|
||
2 ^3A1 -460.0072712167
|
||
3 ^3A1 -459.9884484688
|
||
1 ^1B1 -460.2476404668
|
||
2 ^1B1 -460.0531788913
|
||
3 ^1B1 -460.0089822888
|
||
1 ^3B1 -460.2652982243
|
||
2 ^3B1 -460.0700706936
|
||
3 ^3B1 -460.0171586174
|
||
1 ^1B2 -460.2476404668
|
||
2 ^1B2 -460.0531788913
|
||
3 ^1B2 -460.0089822888
|
||
1 ^3B2 -460.2652982243
|
||
2 ^3B2 -460.0700706936
|
||
3 ^3B2 -460.0171586174
|
||
1 ^1A2 -459.9758080536
|
||
2 ^1A2 -459.9734749516
|
||
3 ^1A2 -459.9322652545
|
||
1 ^3A2 -459.9884437929
|
||
2 ^3A2 -459.9721875828
|
||
3 ^3A2 -459.9522673005
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 51971.965 24529.191
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 02:09:33 2020
|
||
Host name : nazare086.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 14 hours 26 minutes 16 seconds
|
||
Total wall time used in DALTON: 6 hours 48 minutes 50 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 02:09:33 2020
|
||
Host name : nazare086.cluster
|