9121 lines
368 KiB
Plaintext
9121 lines
368 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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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 14:08:04 2020
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Host name : nazare066.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/CO/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
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||
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=6.0 Atoms=1
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C 0.0000000 0.0000000000 0.000
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Charge=8.0 Atoms=1
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O 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: 6.00000
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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 = 6 :
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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: 8.00000
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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 = 8 :
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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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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: C(oo,v)
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Symmetry Independent Centres
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----------------------------
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8 : 0.00000000 0.00000000 1.20021797 Isotope 1
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6 : 0.00000000 0.00000000 -1.59978203 Isotope 1
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The following elements were found: X Y
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|
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: C(oo,v)
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@ Represented as: C2v
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
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* The point group was generated by:
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||
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Reflection in the yz-plane
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Reflection in the xz-plane
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||
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* Group multiplication table
|
||
|
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| E C2z Oxz Oyz
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-----+--------------------
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E | E C2z Oxz Oyz
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C2z | C2z E Oyz Oxz
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Oxz | Oxz Oyz E C2z
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Oyz | Oyz Oxz C2z E
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|
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* Character table
|
||
|
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| E C2z Oxz Oyz
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-----+--------------------
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A1 | 1 1 1 1
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B1 | 1 -1 1 -1
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B2 | 1 -1 -1 1
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A2 | 1 1 -1 -1
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|
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* Direct product table
|
||
|
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| 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
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||
|
||
|
||
Isotopic Masses
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||
---------------
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||
|
||
C 12.000000
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||
O 15.994915
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||
|
||
Total mass: 27.994915 amu
|
||
Natural abundance: 98.663 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
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Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
O 1 8.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 166 140
|
||
----------------------------------------------------------------------
|
||
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
|
||
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.5997820318
|
||
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2002179682
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 C z 3
|
||
2 O z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 C x 1
|
||
4 O x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 C y 2
|
||
6 O y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
C O
|
||
------ ------
|
||
C : 0.000000
|
||
O : 1.481696 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
|
||
between atoms 2 and 1, "O " and "C ".
|
||
|
||
Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: O C 1.481696
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 15.052282 0.000000 1.000000 0.000000
|
||
IC 15.052282 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 33574.91 MHz ( 1.119938 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 17.142857142857 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 60 32 32 16
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 C s 1
|
||
2 C s 2
|
||
3 C s 3
|
||
4 C s 4
|
||
5 C s 5
|
||
6 C pz 8
|
||
7 C pz 11
|
||
8 C pz 14
|
||
9 C pz 17
|
||
10 C dxx 18
|
||
11 C dyy 21
|
||
12 C dzz 23
|
||
13 C dxx 24
|
||
14 C dyy 27
|
||
15 C dzz 29
|
||
16 C dxx 30
|
||
17 C dyy 33
|
||
18 C dzz 35
|
||
19 C fxxz 38
|
||
20 C fyyz 43
|
||
21 C fzzz 45
|
||
22 C fxxz 48
|
||
23 C fyyz 53
|
||
24 C fzzz 55
|
||
25 C g500 56
|
||
26 C g500 59
|
||
27 C g500 61
|
||
28 C g500 66
|
||
29 C g500 68
|
||
30 C g500 70
|
||
31 O s 71
|
||
32 O s 72
|
||
33 O s 73
|
||
34 O s 74
|
||
35 O s 75
|
||
36 O pz 78
|
||
37 O pz 81
|
||
38 O pz 84
|
||
39 O pz 87
|
||
40 O dxx 88
|
||
41 O dyy 91
|
||
42 O dzz 93
|
||
43 O dxx 94
|
||
44 O dyy 97
|
||
45 O dzz 99
|
||
46 O dxx 100
|
||
47 O dyy 103
|
||
48 O dzz 105
|
||
49 O fxxz 108
|
||
50 O fyyz 113
|
||
51 O fzzz 115
|
||
52 O fxxz 118
|
||
53 O fyyz 123
|
||
54 O fzzz 125
|
||
55 O g500 126
|
||
56 O g500 129
|
||
57 O g500 131
|
||
58 O g500 136
|
||
59 O g500 138
|
||
60 O g500 140
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
61 C px 6
|
||
62 C px 9
|
||
63 C px 12
|
||
64 C px 15
|
||
65 C dxz 20
|
||
66 C dxz 26
|
||
67 C dxz 32
|
||
68 C fxxx 36
|
||
69 C fxyy 39
|
||
70 C fxzz 41
|
||
71 C fxxx 46
|
||
72 C fxyy 49
|
||
73 C fxzz 51
|
||
74 C g500 58
|
||
75 C g500 63
|
||
76 C g500 65
|
||
77 O px 76
|
||
78 O px 79
|
||
79 O px 82
|
||
80 O px 85
|
||
81 O dxz 90
|
||
82 O dxz 96
|
||
83 O dxz 102
|
||
84 O fxxx 106
|
||
85 O fxyy 109
|
||
86 O fxzz 111
|
||
87 O fxxx 116
|
||
88 O fxyy 119
|
||
89 O fxzz 121
|
||
90 O g500 128
|
||
91 O g500 133
|
||
92 O g500 135
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
93 C py 7
|
||
94 C py 10
|
||
95 C py 13
|
||
96 C py 16
|
||
97 C dyz 22
|
||
98 C dyz 28
|
||
99 C dyz 34
|
||
100 C fxxy 37
|
||
101 C fyyy 42
|
||
102 C fyzz 44
|
||
103 C fxxy 47
|
||
104 C fyyy 52
|
||
105 C fyzz 54
|
||
106 C g500 60
|
||
107 C g500 67
|
||
108 C g500 69
|
||
109 O py 77
|
||
110 O py 80
|
||
111 O py 83
|
||
112 O py 86
|
||
113 O dyz 92
|
||
114 O dyz 98
|
||
115 O dyz 104
|
||
116 O fxxy 107
|
||
117 O fyyy 112
|
||
118 O fyzz 114
|
||
119 O fxxy 117
|
||
120 O fyyy 122
|
||
121 O fyzz 124
|
||
122 O g500 130
|
||
123 O g500 137
|
||
124 O g500 139
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
125 C dxy 19
|
||
126 C dxy 25
|
||
127 C dxy 31
|
||
128 C fxyz 40
|
||
129 C fxyz 50
|
||
130 C g500 57
|
||
131 C g500 62
|
||
132 C g500 64
|
||
133 O dxy 89
|
||
134 O dxy 95
|
||
135 O dxy 101
|
||
136 O fxyz 110
|
||
137 O fxyz 120
|
||
138 O g500 127
|
||
139 O g500 132
|
||
140 O g500 134
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z 0.00305155 0.00775628 0.02587215
|
||
|
||
|
||
Time used in DERHAM is 0.12 seconds
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
|
||
HERMIT - Megabytes written: 133.668
|
||
|
||
Time used in TWOINT is 4.34 seconds
|
||
Total CPU time used in HERMIT: 4.65 seconds
|
||
Total wall time used in HERMIT: 1.17 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 6 2 2 0
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-20.682295 -11.340570 -1.431530 -0.805597 -0.509604
|
||
-0.235305
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.663801 -0.359299
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.663801 -0.359299
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 14:08:05 2020
|
||
Host name : nazare066.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 140 | 60 32 32 16
|
||
@ Number of basis functions 140 | 60 32 32 16
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 5 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 1.22 seconds
|
||
WALL time used in FORMSUP is 0.63 seconds
|
||
@ 1 -112.397564521 2.06D+00 -1.12D+02 5 1 1 0
|
||
Virial theorem: -V/T = 2.000048
|
||
@ MULPOP C 0.80; O -0.80;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -112.510365821 1.41D+00 -1.13D-01 5 1 1 0
|
||
Virial theorem: -V/T = 2.018864
|
||
@ MULPOP C 0.02; O -0.02;
|
||
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -112.601730444 2.57D-01 -9.14D-02 5 1 1 0
|
||
Virial theorem: -V/T = 2.006370
|
||
@ MULPOP C 0.43; O -0.43;
|
||
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -112.605433952 8.45D-02 -3.70D-03 5 1 1 0
|
||
Virial theorem: -V/T = 2.008475
|
||
@ MULPOP C 0.42; O -0.42;
|
||
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -112.606430479 3.60D-02 -9.97D-04 5 1 1 0
|
||
Virial theorem: -V/T = 2.008519
|
||
@ MULPOP C 0.41; O -0.41;
|
||
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -112.606823574 2.02D-02 -3.93D-04 5 1 1 0
|
||
Virial theorem: -V/T = 2.008445
|
||
@ MULPOP C 0.42; O -0.42;
|
||
6 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -112.606926541 2.30D-03 -1.03D-04 5 1 1 0
|
||
Virial theorem: -V/T = 2.008454
|
||
@ MULPOP C 0.42; O -0.42;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -112.606927892 3.73D-04 -1.35D-06 5 1 1 0
|
||
Virial theorem: -V/T = 2.008450
|
||
@ MULPOP C 0.42; O -0.42;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -112.606927919 3.71D-05 -2.78D-08 5 1 1 0
|
||
Virial theorem: -V/T = 2.008448
|
||
@ MULPOP C 0.42; O -0.42;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -112.606927920 4.66D-06 -1.50D-10 5 1 1 0
|
||
Virial theorem: -V/T = 2.008448
|
||
@ MULPOP C 0.42; O -0.42;
|
||
-----------------------------------------------------------------------------
|
||
@ 11 -112.606927920 6.86D-07 -1.31D-12 5 1 1 0
|
||
|
||
@ *** DIIS converged in 11 iterations !
|
||
@ Converged SCF energy, gradient: -112.606927919589 6.86D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 14
|
||
Orbital occupations : 5 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -20.65424169 -11.49281704 -1.32148737 -0.79581421 -0.55119433
|
||
0.18730054 0.19355279 0.39683720 0.45936649 0.54966857
|
||
0.70871900 0.78948072 0.87933354 1.21329617 1.27393222
|
||
1.54747963 1.69155678 1.85949118 1.98953459 2.00235866
|
||
2.09219609 2.46133984 2.52079715 3.45300286 3.57229842
|
||
|
||
2 B1 -0.52156168 0.02373687 0.27743669 0.57042386 0.69571597
|
||
0.96540075 1.52015584 1.79196833 1.83703255 1.98315832
|
||
2.25164258 2.55510088 3.43410919 3.87084164 3.92847668
|
||
4.14670409 4.69527776 5.04985968 6.12219771 6.14244924
|
||
6.28269798
|
||
|
||
3 B2 -0.52156168 0.02373687 0.27743669 0.57042386 0.69571597
|
||
0.96540075 1.52015584 1.79196833 1.83703255 1.98315832
|
||
2.25164258 2.55510088 3.43410919 3.87084164 3.92847668
|
||
4.14670409 4.69527776 5.04985968 6.12219771 6.14244924
|
||
6.28269798
|
||
|
||
4 A2 0.54966857 1.27393222 1.69155678 2.00235866 3.57229842
|
||
3.78254537 4.19283307 4.99904215 5.40801422 6.23003709
|
||
7.34462271 9.33059306 9.58687351 11.65820000 12.13650534
|
||
21.43967642
|
||
|
||
E(LUMO) : 0.02373687 au (symmetry 2)
|
||
- E(HOMO) : -0.52156168 au (symmetry 2)
|
||
------------------------------------------
|
||
gap : 0.54529855 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 2.545 0.962
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -112.606927919589
|
||
@ Nuclear repulsion: 17.142857142857
|
||
@ Electronic energy: -129.749785062446
|
||
|
||
@ Final gradient norm: 0.000000686035
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 14:08:06 2020
|
||
Host name : nazare066.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 C :s -0.0000 1.0022 -0.0051 -0.0035 0.0012 -0.0121 0.0018
|
||
2 C :s -0.0000 0.0065 0.3043 0.8518 0.3704 0.3444 0.1262
|
||
3 C :s 0.0008 0.0058 0.0064 0.0215 -0.0340 1.3361 -0.4105
|
||
4 C :s -0.0028 -0.0146 -0.0438 -0.0031 0.0861 0.1169 0.4121
|
||
5 C :s -0.0000 -0.0057 -0.0513 -0.1177 0.1724 -5.6451 3.1041
|
||
6 C :pz 0.0002 0.0178 0.1838 -0.0187 -0.7009 -0.0949 0.2513
|
||
7 C :pz -0.0000 -0.0098 0.0035 0.0041 0.0032 0.2608 0.1459
|
||
8 C :pz -0.0017 -0.0103 -0.0645 -0.0228 0.0812 -1.2780 -0.3543
|
||
9 C :pz -0.0001 -0.0043 -0.0358 -0.0201 0.1055 0.5147 2.1489
|
||
10 C :dxx -0.0001 -0.0008 -0.0010 0.0013 0.0040 -0.0252 0.0010
|
||
11 C :dyy -0.0001 -0.0008 -0.0010 0.0013 0.0040 -0.0252 0.0010
|
||
12 C :dzz 0.0003 -0.0016 0.0033 0.0043 -0.0009 -0.0147 0.0162
|
||
13 C :dxx 0.0008 0.0036 -0.0039 -0.0036 -0.0077 0.3042 -0.0328
|
||
14 C :dyy 0.0008 0.0036 -0.0039 -0.0036 -0.0077 0.3042 -0.0328
|
||
15 C :dzz -0.0015 0.0076 0.0082 -0.0068 -0.0266 0.2402 -0.1710
|
||
16 C :dxx 0.0001 0.0013 -0.0035 0.0063 -0.0100 0.9107 -0.2931
|
||
17 C :dyy 0.0001 0.0013 -0.0035 0.0063 -0.0100 0.9107 -0.2931
|
||
18 C :dzz -0.0003 0.0015 0.0035 0.0059 -0.0112 0.9216 0.0786
|
||
22 C :fxxz 0.0001 0.0005 0.0028 0.0009 -0.0037 0.1292 0.0700
|
||
23 C :fyyz 0.0001 0.0005 0.0028 0.0009 -0.0037 0.1292 0.0700
|
||
24 C :fzzz -0.0001 0.0008 0.0051 0.0010 -0.0022 0.1246 0.1170
|
||
26 C :g500 -0.0001 -0.0005 0.0002 0.0010 0.0012 -0.0152 -0.0043
|
||
30 C :g500 0.0001 -0.0006 0.0004 0.0011 0.0007 -0.0034 0.0137
|
||
31 O :s 1.0017 -0.0001 -0.0081 -0.0003 0.0019 0.0019 -0.0282
|
||
32 O :s 0.0060 0.0003 0.8622 -0.3862 0.1085 0.0326 -0.3793
|
||
33 O :s 0.0003 -0.0002 0.0055 -0.0061 0.0017 -0.0379 0.3431
|
||
34 O :s -0.0027 -0.0006 -0.0108 -0.0046 0.0020 -0.0447 0.4304
|
||
35 O :s -0.0020 -0.0000 -0.0332 -0.0595 0.0376 0.3792 -4.4476
|
||
36 O :pz -0.0096 -0.0003 -0.0943 -0.4189 0.6078 0.1140 0.2367
|
||
37 O :pz 0.0068 -0.0009 0.0048 0.0067 -0.0016 -0.0398 0.0658
|
||
38 O :pz -0.0005 0.0038 -0.0252 -0.0013 -0.0136 0.1337 -0.2321
|
||
39 O :pz 0.0020 0.0002 0.0130 0.0208 0.0222 -0.0153 1.2288
|
||
40 O :dxx -0.0007 -0.0000 0.0020 -0.0016 0.0009 -0.0010 0.0106
|
||
41 O :dyy -0.0007 -0.0000 0.0020 -0.0016 0.0009 -0.0010 0.0106
|
||
43 O :dxx 0.0019 -0.0000 -0.0036 -0.0003 0.0010 -0.0036 0.0203
|
||
44 O :dyy 0.0019 -0.0000 -0.0036 -0.0003 0.0010 -0.0036 0.0203
|
||
45 O :dzz 0.0013 -0.0000 -0.0005 0.0041 -0.0040 -0.0046 0.0421
|
||
46 O :dxx 0.0002 -0.0002 0.0024 -0.0036 0.0031 -0.0436 0.3662
|
||
47 O :dyy 0.0002 -0.0002 0.0024 -0.0036 0.0031 -0.0436 0.3662
|
||
48 O :dzz 0.0010 -0.0005 0.0121 0.0112 -0.0179 -0.0143 0.1996
|
||
52 O :fxxz 0.0004 -0.0003 0.0033 0.0016 0.0004 -0.0157 0.0365
|
||
53 O :fyyz 0.0004 -0.0003 0.0033 0.0016 0.0004 -0.0157 0.0365
|
||
54 O :fzzz 0.0003 -0.0004 0.0008 -0.0010 0.0043 -0.0204 0.0554
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 C :s 0.0001 -0.0129 -0.0000 -0.0050 0.0616 -0.0279 0.0559
|
||
2 C :s -0.3378 -0.1089 -0.0000 -0.0556 0.8859 -0.1817 0.3148
|
||
3 C :s -0.1055 -0.4474 -0.0000 -0.0226 -3.4069 0.8171 -0.6173
|
||
4 C :s -0.7394 2.3669 0.0000 1.0919 3.0200 -0.7299 -1.5831
|
||
5 C :s 1.7906 0.3804 0.0000 3.4296 7.7352 0.4584 -0.7596
|
||
6 C :pz -0.7954 -0.1921 0.0000 0.0017 -0.0480 0.9646 0.6821
|
||
7 C :pz 0.7962 -0.6590 -0.0000 -0.8511 0.0506 1.0676 4.8744
|
||
8 C :pz -3.6996 3.8776 0.0000 4.3049 0.0070 -4.1194 -21.6141
|
||
9 C :pz 1.8689 0.4638 0.0000 1.8545 0.6299 1.9708 -0.6101
|
||
10 C :dxx -0.0214 0.0027 0.2012 0.0169 0.0187 -0.0970 0.0766
|
||
11 C :dyy -0.0214 0.0027 -0.2012 0.0169 0.0187 -0.0970 0.0766
|
||
12 C :dzz 0.0273 0.0326 0.0000 -0.0294 0.1096 0.1737 -0.2653
|
||
13 C :dxx 0.0756 -0.0740 -1.0393 -0.0956 -0.5300 0.6324 -0.5883
|
||
14 C :dyy 0.0756 -0.0740 1.0393 -0.0956 -0.5300 0.6324 -0.5883
|
||
15 C :dzz -0.1500 -0.1476 -0.0000 0.1754 -1.0079 -0.8119 1.3337
|
||
16 C :dxx -0.2851 -0.1011 0.6497 0.0714 -2.1403 0.0094 -0.2444
|
||
17 C :dyy -0.2851 -0.1011 -0.6497 0.0714 -2.1403 0.0094 -0.2444
|
||
18 C :dzz -0.0276 1.0267 0.0000 0.5311 -1.5739 1.6806 -2.9361
|
||
19 C :fxxz 0.0193 -0.0120 -0.0000 -0.0192 -0.0019 0.0296 0.0972
|
||
20 C :fyyz 0.0193 -0.0120 0.0000 -0.0192 -0.0019 0.0296 0.0972
|
||
21 C :fzzz 0.0188 -0.0112 0.0000 -0.0060 -0.0045 0.0167 0.0991
|
||
22 C :fxxz 0.3635 -0.3305 0.0035 -0.3537 -0.0069 0.4809 2.1161
|
||
23 C :fyyz 0.3635 -0.3305 -0.0035 -0.3537 -0.0069 0.4809 2.1161
|
||
24 C :fzzz 0.3767 -0.1687 -0.0000 -0.2897 0.0233 0.5587 2.0435
|
||
25 C :g500 -0.0089 -0.0010 0.0968 0.0090 -0.0028 -0.0445 0.0417
|
||
26 C :g500 -0.0178 -0.0019 0.0000 0.0180 -0.0057 -0.0890 0.0834
|
||
27 C :g500 0.0026 0.0089 0.0967 -0.0111 0.0354 0.0372 -0.0823
|
||
28 C :g500 -0.0089 -0.0010 -0.0968 0.0090 -0.0028 -0.0445 0.0417
|
||
29 C :g500 0.0026 0.0089 -0.0967 -0.0111 0.0354 0.0372 -0.0823
|
||
30 C :g500 0.0124 0.0259 0.0000 -0.0059 0.0435 0.0902 -0.1398
|
||
31 O :s -0.0272 0.0414 -0.0000 -0.1276 -0.0167 -0.0252 -0.0073
|
||
32 O :s 0.1382 0.0558 0.0000 -0.1654 -0.0140 -0.1243 -0.0829
|
||
33 O :s 0.3051 -0.2612 0.0000 1.5834 0.2670 0.3892 -0.2684
|
||
34 O :s 0.3536 -0.1482 -0.0000 2.0092 0.2803 0.4612 -0.8871
|
||
35 O :s -2.2665 -1.7588 -0.0000 -13.9688 -2.2549 -5.5459 10.4558
|
||
36 O :pz -0.4704 -0.4205 0.0000 -0.1537 0.1842 0.4466 -0.3783
|
||
37 O :pz -0.1222 0.2187 -0.0000 0.3977 -0.2042 -0.6161 0.7940
|
||
38 O :pz 0.5254 -0.9528 -0.0000 -1.5283 0.9027 2.4965 -2.9658
|
||
39 O :pz -0.5099 2.7135 0.0000 3.5844 -0.3879 0.3667 -3.2398
|
||
40 O :dxx 0.0123 -0.0116 0.0039 0.0517 0.0064 0.0100 -0.0050
|
||
41 O :dyy 0.0123 -0.0116 -0.0039 0.0517 0.0064 0.0100 -0.0050
|
||
42 O :dzz 0.0091 -0.0206 -0.0000 0.0501 0.0068 0.0069 0.0161
|
||
43 O :dxx 0.0265 -0.0332 -0.0078 0.1003 0.0182 0.0217 0.0001
|
||
44 O :dyy 0.0265 -0.0332 0.0078 0.1003 0.0182 0.0217 0.0001
|
||
45 O :dzz 0.0088 0.0340 -0.0000 0.1470 0.0337 0.0645 -0.1300
|
||
46 O :dxx 0.2882 -0.1319 0.0224 1.5567 0.2416 0.3739 -0.3952
|
||
47 O :dyy 0.2882 -0.1319 -0.0224 1.5567 0.2416 0.3739 -0.3952
|
||
48 O :dzz 0.2640 -0.5836 0.0000 1.2919 0.2202 0.2969 -0.1529
|
||
49 O :fxxz -0.0033 0.0132 -0.0009 0.0091 -0.0038 -0.0096 0.0114
|
||
50 O :fyyz -0.0033 0.0132 0.0009 0.0091 -0.0038 -0.0096 0.0114
|
||
52 O :fxxz -0.0591 0.1358 0.0006 0.1659 -0.0824 -0.2404 0.2871
|
||
53 O :fyyz -0.0591 0.1358 -0.0006 0.1659 -0.0824 -0.2404 0.2871
|
||
54 O :fzzz -0.0621 0.1894 0.0000 0.2014 -0.0812 -0.2363 0.2337
|
||
55 O :g500 0.0039 -0.0032 0.0010 0.0176 0.0031 0.0046 -0.0029
|
||
56 O :g500 0.0078 -0.0065 0.0000 0.0352 0.0062 0.0093 -0.0058
|
||
57 O :g500 0.0059 -0.0064 0.0015 0.0373 0.0028 0.0053 -0.0055
|
||
58 O :g500 0.0039 -0.0032 -0.0010 0.0176 0.0031 0.0046 -0.0029
|
||
59 O :g500 0.0059 -0.0064 -0.0015 0.0373 0.0028 0.0053 -0.0055
|
||
60 O :g500 0.0036 -0.0084 0.0000 0.0162 0.0007 -0.0005 0.0129
|
||
|
||
Orbital 15
|
||
10 C :dxx 0.0393
|
||
11 C :dyy -0.0393
|
||
13 C :dxx -0.2146
|
||
14 C :dyy 0.2146
|
||
16 C :dxx 0.1915
|
||
17 C :dyy -0.1915
|
||
19 C :fxxz 0.0112
|
||
20 C :fyyz -0.0112
|
||
22 C :fxxz -0.0988
|
||
23 C :fyyz 0.0988
|
||
25 C :g500 0.0184
|
||
27 C :g500 0.0199
|
||
28 C :g500 -0.0184
|
||
29 C :g500 -0.0199
|
||
40 O :dxx -0.0396
|
||
41 O :dyy 0.0396
|
||
43 O :dxx 0.1227
|
||
44 O :dyy -0.1227
|
||
46 O :dxx -0.5087
|
||
47 O :dyy 0.5087
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :px -0.3515 -0.7682 -0.5356 -0.1747 0.0218 -1.2152 -0.1512
|
||
2 C :px -0.0019 -0.0815 1.0375 -0.1179 0.1060 -2.9135 0.4057
|
||
3 C :px 0.0383 0.4140 -4.7715 0.5673 -0.4790 12.3491 -1.7733
|
||
4 C :px 0.0042 -0.4250 2.0007 0.6197 0.7328 -1.2871 -0.1543
|
||
5 C :dxz -0.0044 0.0046 -0.0073 -0.0720 0.4095 0.0377 -0.4634
|
||
6 C :dxz -0.0210 -0.0068 0.0215 0.3573 -2.1092 -0.2242 2.8555
|
||
7 C :dxz -0.0315 0.0220 -0.0137 -0.0743 1.7245 0.1142 -1.3742
|
||
8 C :fxxx -0.0004 -0.0033 0.0264 -0.0034 0.0038 -0.0660 0.0087
|
||
9 C :fxyy -0.0004 -0.0033 0.0264 -0.0034 0.0038 -0.0660 0.0087
|
||
10 C :fxzz -0.0017 -0.0018 0.0267 -0.0058 -0.0015 -0.0635 0.0064
|
||
11 C :fxxx -0.0030 -0.0462 0.4898 -0.0668 0.0476 -1.3307 0.1517
|
||
12 C :fxyy -0.0030 -0.0462 0.4898 -0.0668 0.0476 -1.3307 0.1517
|
||
13 C :fxzz -0.0098 -0.0410 0.4911 -0.0362 0.0932 -1.3461 0.1961
|
||
14 C :g500 0.0003 0.0016 -0.0027 -0.0364 0.1926 0.0200 -0.2324
|
||
15 C :g500 0.0003 0.0016 -0.0027 -0.0364 0.1926 0.0200 -0.2324
|
||
16 C :g500 -0.0007 0.0013 -0.0027 -0.0305 0.1985 0.0186 -0.2539
|
||
17 O :px -0.8261 0.4413 0.0118 0.6724 -0.0450 -0.1340 -0.1513
|
||
18 O :px 0.0031 0.0733 -0.0329 -1.2806 -0.1881 0.1698 -0.1607
|
||
19 O :px 0.0165 -0.2876 0.1105 4.9138 0.7180 -0.6431 0.5046
|
||
20 O :px -0.0392 0.2388 -0.1165 -2.1657 -1.2886 0.1750 0.9598
|
||
21 O :dxz 0.0029 0.0011 0.0022 -0.0012 -0.0032 -0.0006 -0.0548
|
||
22 O :dxz 0.0048 0.0043 0.0026 -0.0059 -0.0316 -0.0067 0.1249
|
||
23 O :dxz 0.0222 0.0068 0.0100 0.0409 0.0908 0.0190 -1.1676
|
||
24 O :fxxx -0.0004 0.0015 -0.0000 -0.0214 -0.0036 0.0020 -0.0013
|
||
25 O :fxyy -0.0004 0.0015 -0.0000 -0.0214 -0.0036 0.0020 -0.0013
|
||
26 O :fxzz -0.0008 0.0011 -0.0002 -0.0190 0.0001 0.0010 -0.0030
|
||
27 O :fxxx -0.0017 0.0326 -0.0093 -0.5396 -0.0778 0.0631 -0.0618
|
||
28 O :fxyy -0.0017 0.0326 -0.0093 -0.5396 -0.0778 0.0631 -0.0618
|
||
29 O :fxzz -0.0059 0.0324 -0.0158 -0.5522 -0.0902 0.0710 -0.0491
|
||
|
||
Orbital 8 9 10 11
|
||
1 C :px 0.0613 0.0000 -0.0496 1.0273
|
||
2 C :px -0.1865 -0.0000 -0.0805 -2.5246
|
||
3 C :px 0.9464 -0.0000 0.1524 11.6900
|
||
4 C :px 0.0428 -0.0000 -0.5129 -1.3350
|
||
5 C :dxz -0.8153 0.0000 -0.5912 0.0008
|
||
6 C :dxz 4.9278 -0.0000 3.6979 0.0567
|
||
7 C :dxz -0.7249 -0.0000 -1.0019 -0.0364
|
||
8 C :fxxx -0.0086 -0.0229 -0.0044 -0.0953
|
||
9 C :fxyy -0.0086 0.0688 -0.0044 -0.0953
|
||
10 C :fxzz -0.0003 0.0000 0.0412 -0.1010
|
||
11 C :fxxx -0.1001 0.2147 0.0941 -1.6975
|
||
12 C :fxyy -0.1001 -0.6442 0.0941 -1.6975
|
||
13 C :fxzz -0.1576 -0.0000 -0.3589 -1.6538
|
||
14 C :g500 -0.4210 0.0006 -0.2993 -0.0013
|
||
15 C :g500 -0.4210 -0.0017 -0.2993 -0.0013
|
||
16 C :g500 -0.4142 0.0000 -0.3167 -0.0070
|
||
17 O :px -0.4474 -0.0000 0.4871 0.0941
|
||
18 O :px -2.2780 -0.0000 2.9489 0.5355
|
||
19 O :px 8.4397 0.0000 -10.8328 -1.9320
|
||
20 O :px -0.8871 -0.0000 1.6311 0.2635
|
||
21 O :dxz 0.0282 -0.0000 0.0138 -0.0030
|
||
22 O :dxz -0.0739 -0.0000 -0.0573 0.0323
|
||
23 O :dxz 0.6284 0.0000 -0.1251 -0.0968
|
||
24 O :fxxx -0.0364 -0.0010 0.0487 0.0069
|
||
25 O :fxyy -0.0364 0.0031 0.0487 0.0069
|
||
26 O :fxzz -0.0376 0.0000 0.0357 0.0042
|
||
27 O :fxxx -0.9706 0.0087 1.2324 0.2083
|
||
28 O :fxyy -0.9706 -0.0260 1.2324 0.2083
|
||
29 O :fxzz -0.9574 -0.0000 1.3392 0.2241
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :py -0.3515 -0.7682 -0.5356 -0.1747 0.0218 -1.2152 -0.1512
|
||
2 C :py -0.0019 -0.0815 1.0375 -0.1179 0.1060 -2.9135 0.4057
|
||
3 C :py 0.0383 0.4140 -4.7715 0.5673 -0.4790 12.3491 -1.7733
|
||
4 C :py 0.0042 -0.4250 2.0007 0.6197 0.7328 -1.2871 -0.1543
|
||
5 C :dyz -0.0044 0.0046 -0.0073 -0.0720 0.4095 0.0377 -0.4634
|
||
6 C :dyz -0.0210 -0.0068 0.0215 0.3573 -2.1092 -0.2242 2.8555
|
||
7 C :dyz -0.0315 0.0220 -0.0137 -0.0743 1.7245 0.1142 -1.3742
|
||
8 C :fxxy -0.0004 -0.0033 0.0264 -0.0034 0.0038 -0.0660 0.0087
|
||
9 C :fyyy -0.0004 -0.0033 0.0264 -0.0034 0.0038 -0.0660 0.0087
|
||
10 C :fyzz -0.0017 -0.0018 0.0267 -0.0058 -0.0015 -0.0635 0.0064
|
||
11 C :fxxy -0.0030 -0.0462 0.4898 -0.0668 0.0476 -1.3307 0.1517
|
||
12 C :fyyy -0.0030 -0.0462 0.4898 -0.0668 0.0476 -1.3307 0.1517
|
||
13 C :fyzz -0.0098 -0.0410 0.4911 -0.0362 0.0932 -1.3461 0.1961
|
||
14 C :g500 0.0003 0.0016 -0.0027 -0.0364 0.1926 0.0200 -0.2324
|
||
15 C :g500 0.0003 0.0016 -0.0027 -0.0364 0.1926 0.0200 -0.2324
|
||
16 C :g500 -0.0007 0.0013 -0.0027 -0.0305 0.1985 0.0186 -0.2539
|
||
17 O :py -0.8261 0.4413 0.0118 0.6724 -0.0450 -0.1340 -0.1513
|
||
18 O :py 0.0031 0.0733 -0.0329 -1.2806 -0.1881 0.1698 -0.1607
|
||
19 O :py 0.0165 -0.2876 0.1105 4.9138 0.7180 -0.6431 0.5046
|
||
20 O :py -0.0392 0.2388 -0.1165 -2.1657 -1.2886 0.1750 0.9598
|
||
21 O :dyz 0.0029 0.0011 0.0022 -0.0012 -0.0032 -0.0006 -0.0548
|
||
22 O :dyz 0.0048 0.0043 0.0026 -0.0059 -0.0316 -0.0067 0.1249
|
||
23 O :dyz 0.0222 0.0068 0.0100 0.0409 0.0908 0.0190 -1.1676
|
||
24 O :fxxy -0.0004 0.0015 -0.0000 -0.0214 -0.0036 0.0020 -0.0013
|
||
25 O :fyyy -0.0004 0.0015 -0.0000 -0.0214 -0.0036 0.0020 -0.0013
|
||
26 O :fyzz -0.0008 0.0011 -0.0002 -0.0190 0.0001 0.0010 -0.0030
|
||
27 O :fxxy -0.0017 0.0326 -0.0093 -0.5396 -0.0778 0.0631 -0.0618
|
||
28 O :fyyy -0.0017 0.0326 -0.0093 -0.5396 -0.0778 0.0631 -0.0618
|
||
29 O :fyzz -0.0059 0.0324 -0.0158 -0.5522 -0.0902 0.0710 -0.0491
|
||
|
||
Orbital 8 9 10 11
|
||
1 C :py 0.0613 -0.0000 -0.0496 1.0273
|
||
2 C :py -0.1865 -0.0000 -0.0805 -2.5246
|
||
3 C :py 0.9464 -0.0000 0.1524 11.6900
|
||
4 C :py 0.0428 0.0000 -0.5129 -1.3350
|
||
5 C :dyz -0.8153 0.0000 -0.5912 0.0008
|
||
6 C :dyz 4.9278 0.0000 3.6979 0.0567
|
||
7 C :dyz -0.7249 -0.0000 -1.0019 -0.0364
|
||
8 C :fxxy -0.0086 0.0688 -0.0044 -0.0953
|
||
9 C :fyyy -0.0086 -0.0229 -0.0044 -0.0953
|
||
10 C :fyzz -0.0003 0.0000 0.0412 -0.1010
|
||
11 C :fxxy -0.1001 -0.6442 0.0941 -1.6975
|
||
12 C :fyyy -0.1001 0.2147 0.0941 -1.6975
|
||
13 C :fyzz -0.1576 -0.0000 -0.3589 -1.6538
|
||
14 C :g500 -0.4210 -0.0017 -0.2993 -0.0013
|
||
15 C :g500 -0.4210 0.0006 -0.2993 -0.0013
|
||
16 C :g500 -0.4142 0.0000 -0.3167 -0.0070
|
||
17 O :py -0.4474 0.0000 0.4871 0.0941
|
||
18 O :py -2.2780 -0.0000 2.9489 0.5355
|
||
19 O :py 8.4397 0.0000 -10.8328 -1.9320
|
||
20 O :py -0.8871 -0.0000 1.6311 0.2635
|
||
21 O :dyz 0.0282 -0.0000 0.0138 -0.0030
|
||
22 O :dyz -0.0739 -0.0000 -0.0573 0.0323
|
||
23 O :dyz 0.6284 0.0000 -0.1251 -0.0968
|
||
24 O :fxxy -0.0364 0.0031 0.0487 0.0069
|
||
25 O :fyyy -0.0364 -0.0010 0.0487 0.0069
|
||
26 O :fyzz -0.0376 0.0000 0.0357 0.0042
|
||
27 O :fxxy -0.9706 -0.0260 1.2324 0.2083
|
||
28 O :fyyy -0.9706 0.0087 1.2324 0.2083
|
||
29 O :fyzz -0.9574 -0.0000 1.3392 0.2241
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :dxy -0.4024 -0.0787 1.1524 0.1237 -0.9258 -2.5161 -0.2631
|
||
2 C :dxy 2.0787 0.4292 -6.9572 -0.7345 4.0520 11.4934 1.1946
|
||
3 C :dxy -1.2993 -0.3830 1.2202 0.2693 -0.4161 -0.9952 -0.2686
|
||
4 C :fxyz 0.0001 -0.0224 0.0033 -0.1055 0.0352 -0.0239 -0.0133
|
||
5 C :fxyz -0.0070 0.1975 -0.0614 1.0722 -0.3330 0.1748 -0.1713
|
||
6 C :g500 -0.1936 -0.0368 0.5937 0.0631 -0.4601 -1.1943 -0.1251
|
||
7 C :g500 -0.1936 -0.0368 0.5937 0.0631 -0.4601 -1.1943 -0.1251
|
||
8 C :g500 -0.1933 -0.0397 0.5960 0.0600 -0.3257 -1.2774 -0.1103
|
||
9 O :dxy -0.0078 0.0792 0.0077 -0.0174 -0.0173 -0.0045 -0.0180
|
||
10 O :dxy 0.0155 -0.2454 -0.0399 0.0362 0.2746 0.0173 -0.9605
|
||
11 O :dxy -0.0448 1.0175 0.0232 -0.5535 -0.0286 -0.0495 0.8242
|
||
12 O :fxyz 0.0018 -0.0012 -0.0036 0.0031 0.0750 -0.0355 0.0192
|
||
13 O :fxyz -0.0013 -0.0003 0.0322 -0.0571 -0.8952 0.4582 -0.2326
|
||
14 O :g500 -0.0020 0.0152 0.0027 0.0020 -0.0023 -0.0019 -0.0369
|
||
15 O :g500 -0.0020 0.0152 0.0027 0.0020 -0.0023 -0.0019 -0.0369
|
||
16 O :g500 -0.0030 0.0145 0.0031 -0.0030 -0.0019 -0.0070 -0.0419
|
||
|
||
Orbital 8 9 10
|
||
1 C :dxy -0.0000 -0.1590 -0.0156
|
||
2 C :dxy 0.0000 0.7407 0.0175
|
||
3 C :dxy -0.0000 0.0238 0.0621
|
||
4 C :fxyz -0.0000 0.1788 -1.1836
|
||
5 C :fxyz 0.0000 0.1329 0.6557
|
||
6 C :g500 -0.2887 -0.1813 -0.0228
|
||
7 C :g500 0.2887 -0.1813 -0.0228
|
||
8 C :g500 -0.0000 0.5747 0.1370
|
||
9 O :dxy -0.0000 -0.0208 0.0352
|
||
10 O :dxy -0.0000 0.0582 -0.0985
|
||
11 O :dxy 0.0000 -0.2164 -0.2012
|
||
12 O :fxyz 0.0000 -0.0231 -0.0036
|
||
13 O :fxyz 0.0000 0.4950 0.1634
|
||
14 O :g500 -0.0015 -0.0143 0.0185
|
||
15 O :g500 0.0015 -0.0143 0.0185
|
||
16 O :g500 0.0000 0.0543 0.0129
|
||
|
||
Total CPU time used in SIRIUS : 2.64 seconds
|
||
Total wall time used in SIRIUS : 0.99 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 14:08:06 2020
|
||
Host name : nazare066.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 : 337
|
||
Number of t2 amplitudes : 118408
|
||
Total number of amplitudes in ccsd : 118745
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -113.1194275445256636
|
||
Iter. 1: Coupled cluster CC2 energy : -113.1145630149872545
|
||
Iter. 2: Coupled cluster CC2 energy : -113.1409500840156568
|
||
Iter. 3: Coupled cluster CC2 energy : -113.1650487501863722
|
||
Iter. 4: Coupled cluster CC2 energy : -113.1653323354124154
|
||
Iter. 5: Coupled cluster CC2 energy : -113.1644089665776107
|
||
Iter. 6: Coupled cluster CC2 energy : -113.1648888049536765
|
||
Iter. 7: Coupled cluster CC2 energy : -113.1648712804425827
|
||
Iter. 8: Coupled cluster CC2 energy : -113.1648410052204667
|
||
Iter. 9: Coupled cluster CC2 energy : -113.1648434264044596
|
||
Iter. 10: Coupled cluster CC2 energy : -113.1648395102587443
|
||
Iter. 11: Coupled cluster CC2 energy : -113.1648399795608384
|
||
Iter. 12: Coupled cluster CC2 energy : -113.1648389885738482
|
||
Iter. 13: Coupled cluster CC2 energy : -113.1648384774789804
|
||
Iter. 14: Coupled cluster CC2 energy : -113.1648383582367359
|
||
Iter. 15: Coupled cluster CC2 energy : -113.1648382739423369
|
||
Iter. 16: Coupled cluster CC2 energy : -113.1648382695701258
|
||
|
||
CC2 energy converged to within 0.10D-07 is -113.164838269570
|
||
Final 2-norm of the CC vector function: 1.08691538D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.6069279196
|
||
|
||
Total MP2 energy: -113.1194275445
|
||
|
||
Total CC2 energy: -113.1648382696
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 118745
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.276
|
||
Start vector guessed from diagonal
|
||
... selected element no.307
|
||
Start vector guessed from diagonal
|
||
... selected element no.221
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2199438695 5.9849771383
|
||
2 0.2674478049 7.2776249742
|
||
3 0.4619482295 12.5702507578
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.944894400045015
|
||
@@ 1 2 -112.897390464709133
|
||
@@ 1 3 -112.702890040079353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6125 %
|
||
|
||
Double Excitation Contribution : 7.3875 %
|
||
|
||
||T1||/||T2|| : 3.5407
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | -0.662332 |
|
||
| 3 3 | 1 1 | 307 | | 0.662332 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.121684 |
|
||
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.063004 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.121684 |
|
||
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.063004 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9565
|
||
|
||
Printed all single excitations greater than 0.192471
|
||
|
||
Printed all double excitations greater than 0.054360
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2776 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.5639 %
|
||
|
||
Double Excitation Contribution : 12.4361 %
|
||
|
||
||T1||/||T2|| : 2.6535
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 5 | 223 | | -0.207704 |
|
||
| 2 2 | 1 1 | 276 | | 0.606887 |
|
||
| 3 3 | 1 1 | 307 | | 0.606887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.125224 |
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.208746 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.125224 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9245
|
||
|
||
Printed all single excitations greater than 0.187151
|
||
|
||
Printed all double excitations greater than 0.070530
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5703 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7576 %
|
||
|
||
Double Excitation Contribution : 7.2424 %
|
||
|
||
||T1||/||T2|| : 3.5788
|
||
|
||
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 | 221 | | 0.485568 |
|
||
| 1 1 | 2 5 | 222 | | 0.773168 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 2 5 4 | 223 167 | 24920 | 0.056194 |
|
||
| 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.058385 |
|
||
| 2 1 2 1 | 1 2 1 4 | 276 167 | 38117 | 0.091882 |
|
||
| 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.058385 |
|
||
| 3 1 3 1 | 1 2 1 4 | 307 167 | 47138 | 0.091882 |
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.054030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9292
|
||
|
||
Printed all single excitations greater than 0.192621
|
||
|
||
Printed all double excitations greater than 0.053823
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 237153
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.276
|
||
Start vector guessed from diagonal
|
||
... selected element no.307
|
||
Start vector guessed from diagonal
|
||
... selected element no.221
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1622940704 4.4162463039
|
||
2 0.1879282536 5.1137879121
|
||
3 0.3899695980 10.6116125608
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -113.002544199196521
|
||
@@ 1 2 -112.976910015988068
|
||
@@ 1 3 -112.774868671591378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0451 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2377 % / 0.7172 %
|
||
|
||
||T1||/||T2|| : 7.0819
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.677784 |
|
||
| 3 3 | 1 1 | 307 | | 0.677784 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.084272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
|
||
Printed all single excitations greater than 0.198035
|
||
|
||
|
||
Printed all double excitations greater than 0.027964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1138 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6866 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4207 % / 1.8928 %
|
||
|
||
||T1||/||T2|| : 6.4981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.679054 |
|
||
| 3 3 | 1 1 | 307 | | -0.679054 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.097975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
|
||
Printed all single excitations greater than 0.197673
|
||
|
||
|
||
Printed all double excitations greater than 0.030420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2501 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5781 % / 1.1718 %
|
||
|
||
||T1||/||T2|| : 7.4932
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 222 | | 0.814250 |
|
||
| 1 1 | 3 5 | 223 | | -0.504712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | 0.034494 |
|
||
| 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.043405 |
|
||
| 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | 0.034494 |
|
||
| 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.043405 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
|
||
Printed all single excitations greater than 0.198242
|
||
|
||
|
||
Printed all double excitations greater than 0.026456
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no.156
|
||
Start vector guessed from diagonal
|
||
... selected element no.157
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2217854922 6.0350902416
|
||
2 0.4271489045 11.6233129556
|
||
3 0.4479948839 12.1905609087
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.943052777328546
|
||
@@ 2 2 -112.737689365057122
|
||
@@ 2 3 -112.716843385715876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0351 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2031 %
|
||
|
||
Double Excitation Contribution : 6.7969 %
|
||
|
||
||T1||/||T2|| : 3.7031
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.938060 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.067761 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.103684 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.123198 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
Printed all single excitations greater than 0.193084
|
||
|
||
Printed all double excitations greater than 0.052142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.5651 %
|
||
|
||
Double Excitation Contribution : 10.4349 %
|
||
|
||
||T1||/||T2|| : 2.9297
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 157 | | 0.610025 |
|
||
| 1 2 | 3 1 | 158 | | -0.270755 |
|
||
| 2 1 | 1 4 | 94 | | -0.627703 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.151236 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.118340 |
|
||
| 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.105957 |
|
||
| 4 1 3 1 | 11 14 1 5 | 221 234 | 52879 | -0.081600 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9456
|
||
|
||
Printed all single excitations greater than 0.189278
|
||
|
||
Printed all double excitations greater than 0.064606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9254 %
|
||
|
||
Double Excitation Contribution : 9.0746 %
|
||
|
||
||T1||/||T2|| : 3.1654
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 156 | | -0.311329 |
|
||
| 1 2 | 2 1 | 157 | | 0.727458 |
|
||
| 1 2 | 3 1 | 158 | | -0.231362 |
|
||
| 2 1 | 1 4 | 94 | | 0.439907 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.101817 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.088077 |
|
||
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | 0.069223 |
|
||
| 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.107307 |
|
||
| 4 1 3 1 | 11 14 1 5 | 221 234 | 52879 | -0.093548 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9573
|
||
|
||
Printed all single excitations greater than 0.190710
|
||
|
||
Printed all double excitations greater than 0.060248
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no.156
|
||
Start vector guessed from diagonal
|
||
... selected element no.157
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1732355496 4.7139790989
|
||
2 0.3488387928 9.4923864194
|
||
3 0.4125526806 11.2261294978
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.991602719971652
|
||
@@ 2 2 -112.815999476725437
|
||
@@ 2 3 -112.752285589001147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7140 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4983 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4395 % / 1.0622 %
|
||
|
||
||T1||/||T2|| : 8.0988
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.948452 |
|
||
| 2 1 | 2 5 | 126 | | 0.214284 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.036440 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.047416 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.035952 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.198493
|
||
|
||
|
||
Printed all double excitations greater than 0.024509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4924 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8730 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8212 % / 2.3058 %
|
||
|
||
||T1||/||T2|| : 5.5659
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | -0.920134 |
|
||
| 2 1 | 2 4 | 95 | | -0.228196 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.061538 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.059257 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.076845 |
|
||
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.037570 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9557
|
||
|
||
|
||
Printed all single excitations greater than 0.196848
|
||
|
||
|
||
Printed all double excitations greater than 0.035367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2261 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9547 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5369 % / 1.5084 %
|
||
|
||
||T1||/||T2|| : 6.9205
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 157 | | 0.854041 |
|
||
| 1 2 | 3 1 | 158 | | -0.442936 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 35 14 1 5 | 190 234 | (-) 52848 | 0.060902 |
|
||
| 4 1 3 1 | 11 14 1 5 | 221 234 | (+) 52879 | -0.047323 |
|
||
| 4 1 3 1 | 11 14 1 5 | 221 234 | (-) 52879 | 0.053439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.197944
|
||
|
||
|
||
Printed all double excitations greater than 0.028602
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no.172
|
||
Start vector guessed from diagonal
|
||
... selected element no.173
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2217854922 6.0350902416
|
||
2 0.4271489045 11.6233129556
|
||
3 0.4479948839 12.1905609087
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.943052777328560
|
||
@@ 3 2 -112.737689365057136
|
||
@@ 3 3 -112.716843385715862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0351 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2031 %
|
||
|
||
Double Excitation Contribution : 6.7969 %
|
||
|
||
||T1||/||T2|| : 3.7031
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.938060 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.067761 |
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.123198 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.103684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
Printed all single excitations greater than 0.193084
|
||
|
||
Printed all double excitations greater than 0.052142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.5651 %
|
||
|
||
Double Excitation Contribution : 10.4349 %
|
||
|
||
||T1||/||T2|| : 2.9297
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 173 | | 0.610025 |
|
||
| 1 3 | 3 1 | 174 | | -0.270755 |
|
||
| 3 1 | 1 4 | 94 | | -0.627703 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.118340 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.151236 |
|
||
| 4 1 2 1 | 3 38 1 5 | 158 258 | 58240 | -0.081600 |
|
||
| 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.105957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9456
|
||
|
||
Printed all single excitations greater than 0.189278
|
||
|
||
Printed all double excitations greater than 0.064606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9254 %
|
||
|
||
Double Excitation Contribution : 9.0746 %
|
||
|
||
||T1||/||T2|| : 3.1654
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 172 | | -0.311329 |
|
||
| 1 3 | 2 1 | 173 | | 0.727458 |
|
||
| 1 3 | 3 1 | 174 | | -0.231362 |
|
||
| 3 1 | 1 4 | 94 | | 0.439907 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.088077 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.101817 |
|
||
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | 0.069223 |
|
||
| 4 1 2 1 | 3 38 1 5 | 158 258 | 58240 | -0.093548 |
|
||
| 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.107307 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9573
|
||
|
||
Printed all single excitations greater than 0.190710
|
||
|
||
Printed all double excitations greater than 0.060248
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no.172
|
||
Start vector guessed from diagonal
|
||
... selected element no.173
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1732355496 4.7139790989
|
||
2 0.3488387928 9.4923864194
|
||
3 0.4125526806 11.2261294978
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.991602719971667
|
||
@@ 3 2 -112.815999476725452
|
||
@@ 3 3 -112.752285589001133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7140 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4983 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4395 % / 1.0622 %
|
||
|
||
||T1||/||T2|| : 8.0988
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.948452 |
|
||
| 3 1 | 2 5 | 126 | | 0.214284 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.035952 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.047416 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.036440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.198493
|
||
|
||
|
||
Printed all double excitations greater than 0.024509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4924 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8730 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8212 % / 2.3058 %
|
||
|
||
||T1||/||T2|| : 5.5659
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | -0.920134 |
|
||
| 3 1 | 2 4 | 95 | | -0.228196 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.076845 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.061538 |
|
||
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.037570 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.059257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9557
|
||
|
||
|
||
Printed all single excitations greater than 0.196848
|
||
|
||
|
||
Printed all double excitations greater than 0.035367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2261 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9547 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5369 % / 1.5084 %
|
||
|
||
||T1||/||T2|| : 6.9205
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 173 | | 0.854041 |
|
||
| 1 3 | 3 1 | 174 | | -0.442936 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 3 38 1 5 | 158 258 | (-) 58240 | 0.053439 |
|
||
| 1 1 3 1 | 18 38 1 5 | 189 258 | (-) 58271 | 0.060902 |
|
||
| 3 1 2 2 | 29 23 1 1 | 109 178 | (+) 101405 | 0.047323 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.197944
|
||
|
||
|
||
Printed all double excitations greater than 0.028602
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99072
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 81
|
||
Start vector guessed from diagonal
|
||
... selected element no.112
|
||
Start vector guessed from diagonal
|
||
... selected element no.113
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2092394224 5.6936943151
|
||
2 0.2199455151 5.9850219154
|
||
3 0.5293776286 14.4050980447
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.955598847160076
|
||
@@ 4 2 -112.944892754514896
|
||
@@ 4 3 -112.635460640944828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3168 %
|
||
|
||
Double Excitation Contribution : 8.6832 %
|
||
|
||
||T1||/||T2|| : 3.2429
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.657544 |
|
||
| 3 2 | 1 1 | 81 | | -0.657530 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.108326 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.108325 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.108325 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.108326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9548
|
||
|
||
Printed all single excitations greater than 0.191120
|
||
|
||
Printed all double excitations greater than 0.058935
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.7819 %
|
||
|
||
Double Excitation Contribution : 10.2181 %
|
||
|
||
||T1||/||T2|| : 2.9642
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.652105 |
|
||
| 3 2 | 1 1 | 81 | | 0.652158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.115687 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.115679 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.123916 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.123924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
Printed all single excitations greater than 0.189507
|
||
|
||
Printed all double excitations greater than 0.063932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4051 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.8779 %
|
||
|
||
Double Excitation Contribution : 11.1221 %
|
||
|
||
||T1||/||T2|| : 2.8269
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 113 | | 0.641226 |
|
||
| 3 2 | 2 1 | 82 | | 0.641186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.134887 |
|
||
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.126382 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.126391 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.134897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9437
|
||
|
||
Printed all single excitations greater than 0.188550
|
||
|
||
Printed all double excitations greater than 0.066700
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 198002
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 81
|
||
Start vector guessed from diagonal
|
||
... selected element no.112
|
||
Start vector guessed from diagonal
|
||
... selected element no.113
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1879246214 5.1136890742
|
||
2 0.2077001597 5.6518088455
|
||
3 0.5304155478 14.4333412615
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.976913648214790
|
||
@@ 4 2 -112.957138109892782
|
||
@@ 4 3 -112.634422721791609
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6865 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4207 % / 1.8928 %
|
||
|
||
||T1||/||T2|| : 6.4980
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.679053 |
|
||
| 3 2 | 1 1 | 81 | | 0.679062 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.046848 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.046848 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.051122 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.051123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
|
||
Printed all single excitations greater than 0.197673
|
||
|
||
|
||
Printed all double excitations greater than 0.030420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6518 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1656 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4617 % / 2.3727 %
|
||
|
||
||T1||/||T2|| : 5.8550
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | -0.678412 |
|
||
| 3 2 | 1 1 | 81 | | 0.678420 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.051446 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.051446 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.060011 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.060011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.197145
|
||
|
||
|
||
Printed all double excitations greater than 0.033671
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1816 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0380 % / 2.7804 %
|
||
|
||
||T1||/||T2|| : 5.0189
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 113 | | 0.669565 |
|
||
| 3 2 | 2 1 | 82 | | 0.669460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 4 28 1 4 | 4 193 | (+) 78344 | 0.050431 |
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.068449 |
|
||
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.064022 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | (+) 89096 | -0.050440 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.064032 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.068460 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9587
|
||
|
||
|
||
Printed all single excitations greater than 0.196144
|
||
|
||
|
||
Printed all double excitations greater than 0.039081
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 337
|
||
Number of t2 amplitudes : 118408
|
||
Total number of amplitudes in ccsd : 118745
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -113.1648382695701258
|
||
Iter. 1: Coupled cluster CCSD energy : -113.0528340164760408
|
||
Iter. 2: Coupled cluster CCSD energy : -113.0902438709479298
|
||
Iter. 3: Coupled cluster CCSD energy : -113.1019281199885143
|
||
Iter. 4: Coupled cluster CCSD energy : -113.1014443487130166
|
||
Iter. 5: Coupled cluster CCSD energy : -113.1008333071432190
|
||
Iter. 6: Coupled cluster CCSD energy : -113.1004550779598645
|
||
Iter. 7: Coupled cluster CCSD energy : -113.1002248436664672
|
||
Iter. 8: Coupled cluster CCSD energy : -113.1002223678820968
|
||
Iter. 9: Coupled cluster CCSD energy : -113.1002123100083310
|
||
Iter. 10: Coupled cluster CCSD energy : -113.1002158534737134
|
||
Iter. 11: Coupled cluster CCSD energy : -113.1002124888102998
|
||
Iter. 12: Coupled cluster CCSD energy : -113.1002126843239637
|
||
Iter. 13: Coupled cluster CCSD energy : -113.1002124201162928
|
||
Iter. 14: Coupled cluster CCSD energy : -113.1002123647383542
|
||
Iter. 15: Coupled cluster CCSD energy : -113.1002123214657473
|
||
Iter. 16: Coupled cluster CCSD energy : -113.1002123474579975
|
||
Iter. 17: Coupled cluster CCSD energy : -113.1002123471797063
|
||
|
||
CCSD energy converged to within 0.10D-07 is -113.100212347180
|
||
Final 2-norm of the CC vector function: 4.46160968D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.6069279196
|
||
|
||
Total RSTAR energy: -113.1648382696
|
||
|
||
Total CCSD energy: -113.1002123472
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 118745
|
||
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 0.1763395443 4.7984430906
|
||
2 0.2951464488 8.0313434178
|
||
3 0.4794613182 13.0468061434
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.923872802908832
|
||
@@ 1 2 -112.805065898331435
|
||
@@ 1 3 -112.620751028978461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0100 %
|
||
|
||
Double Excitation Contribution : 7.9900 %
|
||
|
||
||T1||/||T2|| : 3.3935
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | -0.660873 |
|
||
| 3 3 | 1 1 | 307 | | 0.660873 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.130495 |
|
||
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.058082 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.130495 |
|
||
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.058082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
Printed all single excitations greater than 0.191844
|
||
|
||
Printed all double excitations greater than 0.056533
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0313 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5881 %
|
||
|
||
Double Excitation Contribution : 8.4119 %
|
||
|
||
||T1||/||T2|| : 3.2997
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 222 | | 0.263228 |
|
||
| 1 1 | 3 5 | 223 | | -0.296711 |
|
||
| 2 2 | 1 1 | 276 | | 0.588621 |
|
||
| 3 3 | 1 1 | 307 | | 0.588621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.113776 |
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.118047 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.113776 |
|
||
| 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.069359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9460
|
||
|
||
Printed all single excitations greater than 0.191403
|
||
|
||
Printed all double excitations greater than 0.058006
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0468 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5889 %
|
||
|
||
Double Excitation Contribution : 8.4111 %
|
||
|
||
||T1||/||T2|| : 3.2999
|
||
|
||
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 | 221 | | 0.667165 |
|
||
| 1 1 | 2 5 | 222 | | 0.570146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 4 4 | 166 166 | 13861 | 0.013625 |
|
||
| 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | 0.036718 |
|
||
| 1 1 1 1 | 3 1 5 4 | 223 166 | 24919 | 0.043213 |
|
||
| 1 1 1 1 | 4 1 5 4 | 224 166 | 25142 | 0.018817 |
|
||
| 1 1 1 1 | 8 1 5 4 | 228 166 | 26044 | -0.020317 |
|
||
| 1 1 1 1 | 2 2 5 4 | 222 167 | 24698 | -0.017131 |
|
||
| 1 1 1 1 | 3 2 5 4 | 223 167 | 24920 | 0.039247 |
|
||
| 1 1 1 1 | 4 2 5 4 | 224 167 | 25143 | 0.018694 |
|
||
| 1 1 1 1 | 8 2 5 4 | 228 167 | 26045 | -0.019657 |
|
||
| 1 1 1 1 | 1 3 5 4 | 221 168 | 24478 | 0.013610 |
|
||
| 1 1 1 1 | 2 3 5 4 | 222 168 | 24699 | 0.017728 |
|
||
| 1 1 1 1 | 3 3 5 4 | 223 168 | 24921 | -0.018072 |
|
||
| 1 1 1 1 | 1 4 5 4 | 221 169 | 24479 | 0.012579 |
|
||
| 1 1 1 1 | 2 4 5 4 | 222 169 | 24700 | 0.012851 |
|
||
| 1 1 1 1 | 1 7 5 4 | 221 172 | 24482 | 0.016486 |
|
||
| 1 1 1 1 | 1 8 5 4 | 221 173 | 24483 | -0.018042 |
|
||
| 1 1 1 1 | 2 8 5 4 | 222 173 | 24704 | -0.016284 |
|
||
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.043287 |
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.034343 |
|
||
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.014007 |
|
||
| 1 1 1 1 | 4 1 5 5 | 224 221 | 25197 | -0.012414 |
|
||
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.024600 |
|
||
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.018008 |
|
||
| 1 1 1 1 | 9 1 5 5 | 229 221 | 26327 | -0.012497 |
|
||
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.030963 |
|
||
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.019387 |
|
||
| 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.023884 |
|
||
| 1 1 1 1 | 3 3 5 5 | 223 223 | 24976 | -0.011914 |
|
||
| 1 1 1 1 | 8 4 5 5 | 228 224 | 26102 | 0.015158 |
|
||
| 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.054279 |
|
||
| 2 1 2 1 | 2 1 1 4 | 277 166 | 38392 | 0.021638 |
|
||
| 2 1 2 1 | 1 2 1 4 | 276 167 | 38117 | 0.054863 |
|
||
| 2 1 2 1 | 2 2 1 4 | 277 167 | 38393 | 0.016661 |
|
||
| 2 1 2 1 | 3 2 1 4 | 278 167 | 38670 | 0.012377 |
|
||
| 2 1 2 1 | 1 3 1 4 | 276 168 | 38118 | -0.023787 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.020315 |
|
||
| 2 1 2 1 | 3 1 1 5 | 278 221 | 38724 | -0.012817 |
|
||
| 2 1 2 1 | 5 1 1 5 | 280 221 | 39281 | 0.014459 |
|
||
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.015045 |
|
||
| 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | -0.014587 |
|
||
| 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.054279 |
|
||
| 3 1 3 1 | 2 1 1 4 | 308 166 | 47444 | 0.021638 |
|
||
| 3 1 3 1 | 1 2 1 4 | 307 167 | 47138 | 0.054863 |
|
||
| 3 1 3 1 | 2 2 1 4 | 308 167 | 47445 | 0.016661 |
|
||
| 3 1 3 1 | 3 2 1 4 | 309 167 | 47753 | 0.012377 |
|
||
| 3 1 3 1 | 1 3 1 4 | 307 168 | 47139 | -0.023787 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.020315 |
|
||
| 3 1 3 1 | 3 1 1 5 | 309 221 | 47807 | -0.012817 |
|
||
| 3 1 3 1 | 5 1 1 5 | 311 221 | 48426 | 0.014459 |
|
||
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.015045 |
|
||
| 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | -0.014587 |
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.039693 |
|
||
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.028724 |
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.032683 |
|
||
| 3 2 3 2 | 2 1 1 1 | 308 276 | 47554 | 0.015159 |
|
||
| 3 2 3 2 | 1 2 1 1 | 307 277 | 47248 | 0.015159 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.039693 |
|
||
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.028724 |
|
||
| 2 2 1 1 | 1 1 5 4 | 125 94 | 64797 | -0.047234 |
|
||
| 2 2 1 1 | 2 1 5 4 | 126 94 | 64922 | -0.035274 |
|
||
| 2 2 1 1 | 5 1 5 4 | 129 94 | 65303 | -0.015156 |
|
||
| 2 2 1 1 | 1 2 5 4 | 125 95 | 64798 | -0.025328 |
|
||
| 2 2 1 1 | 2 2 5 4 | 126 95 | 64923 | -0.013076 |
|
||
| 2 2 1 1 | 1 5 5 4 | 125 98 | 64801 | -0.011751 |
|
||
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.049790 |
|
||
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.045945 |
|
||
| 2 2 1 1 | 3 1 5 5 | 127 125 | 65079 | -0.013442 |
|
||
| 2 2 1 1 | 5 1 5 5 | 129 125 | 65334 | -0.016850 |
|
||
| 1 2 2 1 | 1 1 1 4 | 156 94 | 69137 | 0.035586 |
|
||
| 1 2 2 1 | 2 1 1 4 | 157 94 | 69293 | 0.033154 |
|
||
| 1 2 2 1 | 3 1 1 4 | 158 94 | 69450 | -0.017764 |
|
||
| 1 2 2 1 | 1 2 1 4 | 156 95 | 69138 | 0.013170 |
|
||
| 1 2 2 1 | 1 1 1 5 | 156 125 | 69168 | 0.017685 |
|
||
| 1 2 2 1 | 2 1 1 5 | 157 125 | 69324 | 0.018927 |
|
||
| 3 3 1 1 | 1 1 5 4 | 125 94 | 90448 | -0.047234 |
|
||
| 3 3 1 1 | 2 1 5 4 | 126 94 | 90573 | -0.035274 |
|
||
| 3 3 1 1 | 5 1 5 4 | 129 94 | 90954 | -0.015156 |
|
||
| 3 3 1 1 | 1 2 5 4 | 125 95 | 90449 | -0.025328 |
|
||
| 3 3 1 1 | 2 2 5 4 | 126 95 | 90574 | -0.013076 |
|
||
| 3 3 1 1 | 1 5 5 4 | 125 98 | 90452 | -0.011751 |
|
||
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.049790 |
|
||
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.045945 |
|
||
| 3 3 1 1 | 3 1 5 5 | 127 125 | 90730 | -0.013442 |
|
||
| 3 3 1 1 | 5 1 5 5 | 129 125 | 90985 | -0.016850 |
|
||
| 1 3 3 1 | 1 1 1 4 | 172 94 | 97404 | 0.035586 |
|
||
| 1 3 3 1 | 2 1 1 4 | 173 94 | 97576 | 0.033154 |
|
||
| 1 3 3 1 | 3 1 1 4 | 174 94 | 97749 | -0.017764 |
|
||
| 1 3 3 1 | 1 2 1 4 | 172 95 | 97405 | 0.013170 |
|
||
| 1 3 3 1 | 1 1 1 5 | 172 125 | 97435 | 0.017685 |
|
||
| 1 3 3 1 | 2 1 1 5 | 173 125 | 97607 | 0.018927 |
|
||
| 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | 0.036474 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9149
|
||
|
||
Printed all single excitations greater than 0.191404
|
||
|
||
Printed all double excitations greater than 0.011601
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 237153
|
||
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 0.1244436437 3.3862838025
|
||
2 0.1513327970 4.1179748821
|
||
3 0.3781239100 10.2892749930
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.975768703432820
|
||
@@ 1 2 -112.948879550201269
|
||
@@ 1 3 -112.722088437215007
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4599 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7785 % / 0.7615 %
|
||
|
||
||T1||/||T2|| : 7.9957
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.679279 |
|
||
| 3 3 | 1 1 | 307 | | 0.679279 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.062195 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
|
||
Printed all single excitations greater than 0.198454
|
||
|
||
|
||
Printed all double excitations greater than 0.024820
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0516 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2503 % / 1.6980 %
|
||
|
||
||T1||/||T2|| : 7.0940
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.680958 |
|
||
| 3 3 | 1 1 | 307 | | -0.680958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.087288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
|
||
Printed all single excitations greater than 0.198042
|
||
|
||
|
||
Printed all double excitations greater than 0.027917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2893 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4196 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2929 % / 1.2875 %
|
||
|
||
||T1||/||T2|| : 7.8915
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 222 | | 0.765209 |
|
||
| 1 1 | 3 5 | 223 | | -0.565483 |
|
||
| 1 1 | 4 5 | 224 | | -0.216799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.033947 |
|
||
| 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.033947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.198413
|
||
|
||
|
||
Printed all double excitations greater than 0.025143
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
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 0.2043018282 5.5593355431
|
||
2 0.3978006407 10.8247060729
|
||
3 0.4243264289 11.5465094880
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.895910518937242
|
||
@@ 2 2 -112.702411706486345
|
||
@@ 2 3 -112.675885918251211
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5593 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0440 %
|
||
|
||
Double Excitation Contribution : 5.9560 %
|
||
|
||
||T1||/||T2|| : 3.9736
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.939799 |
|
||
| 2 1 | 2 5 | 126 | | 0.201871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.067497 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.067136 |
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.068019 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.094955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
Printed all single excitations greater than 0.193953
|
||
|
||
Printed all double excitations greater than 0.048810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.2210 %
|
||
|
||
Double Excitation Contribution : 16.7790 %
|
||
|
||
||T1||/||T2|| : 2.2271
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 157 | | 0.647294 |
|
||
| 1 2 | 3 1 | 158 | | -0.372098 |
|
||
| 2 1 | 1 4 | 94 | | -0.477210 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.231167 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.096179 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.117114 |
|
||
| 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.108962 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.119020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9421
|
||
|
||
Printed all single excitations greater than 0.182451
|
||
|
||
Printed all double excitations greater than 0.081924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.5022 %
|
||
|
||
Double Excitation Contribution : 22.4978 %
|
||
|
||
||T1||/||T2|| : 1.8560
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 157 | | 0.566441 |
|
||
| 1 2 | 3 1 | 158 | | -0.296949 |
|
||
| 2 1 | 1 4 | 94 | | 0.568988 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.277441 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.138926 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.099009 |
|
||
| 4 1 1 3 | 14 7 3 1 | 46 178 | 101342 | 0.099872 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.187636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9402
|
||
|
||
Printed all single excitations greater than 0.176071
|
||
|
||
Printed all double excitations greater than 0.094864
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
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 0.1513922135 4.1195916877
|
||
2 0.3347182962 9.1081481610
|
||
3 0.3748791361 10.2009802036
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.948820133687107
|
||
@@ 2 2 -112.765494050942024
|
||
@@ 2 3 -112.725333211121324
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6611 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2335 % / 1.1054 %
|
||
|
||
||T1||/||T2|| : 8.5842
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.949210 |
|
||
| 2 1 | 2 5 | 126 | | 0.225406 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.024421 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.038862 |
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.033965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.198657
|
||
|
||
|
||
Printed all double excitations greater than 0.023142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3110 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3811 % / 3.3079 %
|
||
|
||
||T1||/||T2|| : 5.1096
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 157 | | -0.198585 |
|
||
| 2 1 | 1 4 | 94 | | -0.892169 |
|
||
| 2 1 | 2 4 | 95 | | -0.223887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.043526 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.091291 |
|
||
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.044686 |
|
||
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | 0.053725 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.078037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9522
|
||
|
||
|
||
Printed all single excitations greater than 0.196276
|
||
|
||
|
||
Printed all double excitations greater than 0.038413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5747 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2758 % / 2.1495 %
|
||
|
||
||T1||/||T2|| : 6.3428
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 157 | | 0.781726 |
|
||
| 1 2 | 3 1 | 158 | | -0.512522 |
|
||
| 2 1 | 1 4 | 94 | | -0.203666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 3 5 | 75 236 | (-) 53185 | -0.037207 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.039183 |
|
||
| 1 1 2 1 | 35 14 1 5 | 190 234 | (-) 52848 | 0.058628 |
|
||
| 4 1 3 1 | 11 14 1 5 | 221 234 | (-) 52879 | 0.038281 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.035062 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9614
|
||
|
||
|
||
Printed all single excitations greater than 0.197560
|
||
|
||
|
||
Printed all double excitations greater than 0.031147
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
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 0.2043018282 5.5593355431
|
||
2 0.3978006407 10.8247060729
|
||
3 0.4243264289 11.5465094880
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.895910518937228
|
||
@@ 3 2 -112.702411706486345
|
||
@@ 3 3 -112.675885918251211
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5593 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0440 %
|
||
|
||
Double Excitation Contribution : 5.9560 %
|
||
|
||
||T1||/||T2|| : 3.9736
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.939799 |
|
||
| 3 1 | 2 5 | 126 | | 0.201871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.067497 |
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.094955 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.068019 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.067136 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
Printed all single excitations greater than 0.193953
|
||
|
||
Printed all double excitations greater than 0.048810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.2210 %
|
||
|
||
Double Excitation Contribution : 16.7790 %
|
||
|
||
||T1||/||T2|| : 2.2271
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 173 | | 0.647294 |
|
||
| 1 3 | 3 1 | 174 | | -0.372098 |
|
||
| 3 1 | 1 4 | 94 | | -0.477210 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.117114 |
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.096179 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.231167 |
|
||
| 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.108962 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.119020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9421
|
||
|
||
Printed all single excitations greater than 0.182451
|
||
|
||
Printed all double excitations greater than 0.081924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.5022 %
|
||
|
||
Double Excitation Contribution : 22.4978 %
|
||
|
||
||T1||/||T2|| : 1.8560
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 173 | | 0.566441 |
|
||
| 1 3 | 3 1 | 174 | | -0.296949 |
|
||
| 3 1 | 1 4 | 94 | | 0.568988 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.099009 |
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.138926 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.277441 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.187636 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | 94336 | 0.099872 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9402
|
||
|
||
Printed all single excitations greater than 0.176071
|
||
|
||
Printed all double excitations greater than 0.094864
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
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 0.1513922135 4.1195916877
|
||
2 0.3347182962 9.1081481610
|
||
3 0.3748791361 10.2009802036
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.948820133687107
|
||
@@ 3 2 -112.765494050942024
|
||
@@ 3 3 -112.725333211121338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6611 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2335 % / 1.1054 %
|
||
|
||
||T1||/||T2|| : 8.5842
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.949210 |
|
||
| 3 1 | 2 5 | 126 | | 0.225406 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.033965 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.038862 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.024421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.198657
|
||
|
||
|
||
Printed all double excitations greater than 0.023142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3110 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3811 % / 3.3079 %
|
||
|
||
||T1||/||T2|| : 5.1096
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 173 | | -0.198585 |
|
||
| 3 1 | 1 4 | 94 | | -0.892169 |
|
||
| 3 1 | 2 4 | 95 | | -0.223887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.091291 |
|
||
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.044686 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.043526 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.078037 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | 0.053725 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9522
|
||
|
||
|
||
Printed all single excitations greater than 0.196276
|
||
|
||
|
||
Printed all double excitations greater than 0.038413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5747 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2758 % / 2.1495 %
|
||
|
||
||T1||/||T2|| : 6.3428
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 173 | | 0.781726 |
|
||
| 1 3 | 3 1 | 174 | | -0.512522 |
|
||
| 3 1 | 1 4 | 94 | | -0.203666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.039183 |
|
||
| 3 1 1 1 | 12 40 3 5 | 74 260 | (-) 58608 | -0.037207 |
|
||
| 4 1 2 1 | 3 38 1 5 | 158 258 | (-) 58240 | 0.038281 |
|
||
| 1 1 3 1 | 18 38 1 5 | 189 258 | (-) 58271 | 0.058628 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.035062 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9614
|
||
|
||
|
||
Printed all single excitations greater than 0.197560
|
||
|
||
|
||
Printed all double excitations greater than 0.031147
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99072
|
||
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 0.1729592360 4.7064602230
|
||
2 0.1763402224 4.7984615427
|
||
3 0.5324969391 14.4899787999
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.927253111197956
|
||
@@ 4 2 -112.923872124804902
|
||
@@ 4 3 -112.567715408102330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7065 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6376 %
|
||
|
||
Double Excitation Contribution : 8.3624 %
|
||
|
||
||T1||/||T2|| : 3.3103
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.659459 |
|
||
| 3 2 | 1 1 | 81 | | -0.659459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.107627 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.107627 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.107627 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.107627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
Printed all single excitations greater than 0.191455
|
||
|
||
Printed all double excitations greater than 0.057836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7985 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.8401 %
|
||
|
||
Double Excitation Contribution : 11.1599 %
|
||
|
||
||T1||/||T2|| : 2.8215
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.649388 |
|
||
| 3 2 | 1 1 | 81 | | 0.649387 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.121886 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.121886 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.134565 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.134565 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
Printed all single excitations greater than 0.188510
|
||
|
||
Printed all double excitations greater than 0.066813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4900 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3412 %
|
||
|
||
Double Excitation Contribution : 8.6588 %
|
||
|
||
||T1||/||T2|| : 3.2479
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 113 | | 0.653531 |
|
||
| 3 2 | 2 1 | 82 | | 0.653498 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.109318 |
|
||
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.080038 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.080042 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.109324 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9439
|
||
|
||
Printed all single excitations greater than 0.191145
|
||
|
||
Printed all double excitations greater than 0.058852
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 198002
|
||
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 0.1513326421 4.1179706671
|
||
2 0.1670434483 4.5454834508
|
||
3 0.5062964559 13.7770273865
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.948879705100850
|
||
@@ 4 2 -112.933168898903602
|
||
@@ 4 3 -112.593915891246709
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0516 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2504 % / 1.6980 %
|
||
|
||
||T1||/||T2|| : 7.0940
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.680947 |
|
||
| 3 2 | 1 1 | 81 | | 0.680971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.038257 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.038256 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.049027 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.049028 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
|
||
Printed all single excitations greater than 0.198042
|
||
|
||
|
||
Printed all double excitations greater than 0.027917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5455 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3263 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2423 % / 2.4314 %
|
||
|
||
||T1||/||T2|| : 6.0334
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | -0.679773 |
|
||
| 3 2 | 1 1 | 81 | | 0.679783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.045543 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.045543 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.063212 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.063212 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.197308
|
||
|
||
|
||
Printed all double excitations greater than 0.032703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7770 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5146 %
|
||
|
||
Double Excitation Contribution (+/-): 7.4368 % / 92.0487 %
|
||
|
||
||T1||/||T2|| : 0.0719
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | -0.049043 |
|
||
| 3 2 | 1 1 | 81 | | 0.049032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | 0.244835 |
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.856587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8936
|
||
|
||
|
||
Printed all single excitations greater than 0.014347
|
||
|
||
|
||
Printed all double excitations greater than 0.199485
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 337
|
||
Number of t2 amplitudes : 118408
|
||
Total number of amplitudes in ccsd : 118745
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -113.1002123471797063
|
||
Iter. 1: Coupled cluster CC3 energy : -113.1528211867791214
|
||
Iter. 2: Coupled cluster CC3 energy : -113.1456875830019300
|
||
Iter. 3: Coupled cluster CC3 energy : -113.1486318172348149
|
||
Iter. 4: Coupled cluster CC3 energy : -113.1503180147815897
|
||
Iter. 5: Coupled cluster CC3 energy : -113.1502267719916830
|
||
Iter. 6: Coupled cluster CC3 energy : -113.1503096690843222
|
||
Iter. 7: Coupled cluster CC3 energy : -113.1503339041313296
|
||
Iter. 8: Coupled cluster CC3 energy : -113.1503331168489268
|
||
Iter. 9: Coupled cluster CC3 energy : -113.1503337975237713
|
||
Iter. 10: Coupled cluster CC3 energy : -113.1503335929099592
|
||
Iter. 11: Coupled cluster CC3 energy : -113.1503339661151983
|
||
Iter. 12: Coupled cluster CC3 energy : -113.1503341421445725
|
||
Iter. 13: Coupled cluster CC3 energy : -113.1503341810065422
|
||
Iter. 14: Coupled cluster CC3 energy : -113.1503342017316385
|
||
Iter. 15: Coupled cluster CC3 energy : -113.1503342050251177
|
||
|
||
CC3 energy converged to within 0.10D-07 is -113.150334205025
|
||
Final 2-norm of the CC vector function: 4.13822233D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.6069279196
|
||
|
||
Total RSTAR energy: -113.1002123472
|
||
|
||
Total CC3 energy: -113.1503342050
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 118745
|
||
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
|
||
3 4.56525573D-01 1.93936684D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.18736294
|
||
2 0.29713958
|
||
3 0.45652557
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 0.00193937
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 4.55299439D-01 1.88723127D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.18736294
|
||
2 0.29713957
|
||
3 0.45529944
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 0.00188723
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 4.55127623D-01 1.89725371D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.18736294
|
||
2 0.29713964
|
||
3 0.45512762
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 0.00189725
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 4.55218095D-01 1.70696020D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.18736294
|
||
2 0.29713963
|
||
3 0.45521810
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 0.00170696
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 4.55787984D-01 1.39408514D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.18736294
|
||
2 0.29713977
|
||
3 0.45578798
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 0.00139409
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 4.56277247D-01 4.81932293D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.18736294
|
||
2 0.29713973
|
||
3 0.45627725
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 4.819323D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 4.56231032D-01 3.80825689D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.18736294
|
||
2 0.29713971
|
||
3 0.45623103
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 3.808257D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 4.56247401D-01 2.85372917D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.18736294
|
||
2 0.29713963
|
||
3 0.45624740
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 2.853729D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 4.56243922D-01 3.94550029D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.18736294
|
||
2 0.29713973
|
||
3 0.45624392
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 3.945500D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 4.56226904D-01 4.39605766D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.18736294
|
||
2 0.29713977
|
||
3 0.45622690
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 4.396058D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 4.56237472D-01 3.96742599D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.18736294
|
||
2 0.29713977
|
||
3 0.45623747
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 3.967426D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 4.56266654D-01 3.96273622D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.18736294
|
||
2 0.29713981
|
||
3 0.45626665
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 3.962736D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 4.56284674D-01 3.50529606D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.18736294
|
||
2 0.29713980
|
||
3 0.45628467
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 3.505296D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 4.56310307D-01 3.62078732D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.18736294
|
||
2 0.29713986
|
||
3 0.45631031
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 3.620787D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 4.56333404D-01 3.38383746D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.18736294
|
||
2 0.29713987
|
||
3 0.45633340
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 3.383837D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 4.56340156D-01 3.32205367D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.18736294
|
||
2 0.29713988
|
||
3 0.45634016
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 3.322054D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 4.56339469D-01 3.30464054D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.18736294
|
||
2 0.29713995
|
||
3 0.45633947
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 3.304641D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 4.56341159D-01 3.33227990D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.18736294
|
||
2 0.29714009
|
||
3 0.45634116
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 3.332280D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 4.56345870D-01 3.31472282D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.18736294
|
||
2 0.29714009
|
||
3 0.45634587
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 3.314723D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 4.56348483D-01 3.32367558D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.18736294
|
||
2 0.29714012
|
||
3 0.45634848
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 3.323676D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 4.56361052D-01 3.30985759D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.18736294
|
||
2 0.29714011
|
||
3 0.45636105
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 3.309858D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.479461
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1873629368 5.0984048610
|
||
2 0.2971401120 8.0855937517
|
||
3 0.4563610515 12.4182159118
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.962971268186863
|
||
@@ 1 2 -112.853194093029998
|
||
@@ 1 3 -112.693973153489992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.9456 %
|
||
|
||
Double Excitation Contribution : 13.0544 %
|
||
|
||
||T1||/||T2|| : 2.5807
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | -0.642386 |
|
||
| 3 3 | 1 1 | 307 | | 0.642386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.181848 |
|
||
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.093721 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.181848 |
|
||
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.093721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9534
|
||
|
||
Printed all single excitations greater than 0.186489
|
||
|
||
Printed all double excitations greater than 0.072262
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 74.5001 %
|
||
|
||
Double Excitation Contribution : 25.4999 %
|
||
|
||
||T1||/||T2|| : 1.7093
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 222 | | 0.282760 |
|
||
| 1 1 | 3 5 | 223 | | -0.294874 |
|
||
| 2 2 | 1 1 | 276 | | 0.503573 |
|
||
| 3 3 | 1 1 | 307 | | 0.503573 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.205197 |
|
||
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.105847 |
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.282222 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.205197 |
|
||
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.105847 |
|
||
| 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.104988 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9335
|
||
|
||
Printed all single excitations greater than 0.172627
|
||
|
||
Printed all double excitations greater than 0.100995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 68.9418 %
|
||
|
||
Double Excitation Contribution : 31.0582 %
|
||
|
||
||T1||/||T2|| : 1.4899
|
||
|
||
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 | 221 | | 0.646596 |
|
||
| 1 1 | 2 5 | 222 | | 0.392088 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.136919 |
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.164988 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.136919 |
|
||
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.213402 |
|
||
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.213402 |
|
||
| 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | 0.119729 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8614
|
||
|
||
Printed all single excitations greater than 0.166062
|
||
|
||
Printed all double excitations greater than 0.111460
|
||
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= 0.456361
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.187599 5.104824
|
||
2 0.296571 8.070116
|
||
3 0.455831 12.403787
|
||
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= 0.455831
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.187601 5.104888
|
||
2 0.296562 8.069858
|
||
3 0.455842 12.404086
|
||
|
||
Converged root to diff. -0.000011 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -112.694492407333783
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.1070 %
|
||
|
||
Double Excitation Contribution : 12.8930 %
|
||
|
||
||T1||/||T2|| : 2.5993
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | -0.643010 |
|
||
| 3 3 | 1 1 | 307 | | 0.643010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.180240 |
|
||
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.092824 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.180240 |
|
||
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.092824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
Printed all single excitations greater than 0.186662
|
||
|
||
Printed all double excitations greater than 0.071814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0699 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.6766 %
|
||
|
||
Double Excitation Contribution : 24.3234 %
|
||
|
||
||T1||/||T2|| : 1.7639
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 222 | | 0.280981 |
|
||
| 1 1 | 3 5 | 223 | | -0.294428 |
|
||
| 2 2 | 1 1 | 276 | | 0.510303 |
|
||
| 3 3 | 1 1 | 307 | | 0.510303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.200931 |
|
||
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.103025 |
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.270966 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.200931 |
|
||
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.103025 |
|
||
| 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.106709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9345
|
||
|
||
Printed all single excitations greater than 0.173985
|
||
|
||
Printed all double excitations greater than 0.098638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.2717 %
|
||
|
||
Double Excitation Contribution : 29.7283 %
|
||
|
||
||T1||/||T2|| : 1.5375
|
||
|
||
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 | 221 | | 0.593880 |
|
||
| 1 1 | 2 5 | 222 | | 0.490885 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.145240 |
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.124094 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.145240 |
|
||
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.185898 |
|
||
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.185898 |
|
||
| 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | 0.198892 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8717
|
||
|
||
Printed all single excitations greater than 0.167656
|
||
|
||
Printed all double excitations greater than 0.109047
|
||
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= 0.296562
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.189047 5.144221
|
||
2 0.294626 8.017169
|
||
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= 0.294626
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.189065 5.144730
|
||
2 0.294616 8.016919
|
||
|
||
Converged root to diff. 0.000009 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -112.855717829078088
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.0209 %
|
||
|
||
Double Excitation Contribution : 11.9791 %
|
||
|
||
||T1||/||T2|| : 2.7107
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | -0.646529 |
|
||
| 3 3 | 1 1 | 307 | | 0.646529 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.171007 |
|
||
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.087586 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.171007 |
|
||
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.087586 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9538
|
||
|
||
Printed all single excitations greater than 0.187639
|
||
|
||
Printed all double excitations greater than 0.069222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.7580 %
|
||
|
||
Double Excitation Contribution : 19.2420 %
|
||
|
||
||T1||/||T2|| : 2.0486
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 222 | | 0.272467 |
|
||
| 1 1 | 3 5 | 223 | | -0.291639 |
|
||
| 2 2 | 1 1 | 276 | | 0.538849 |
|
||
| 3 3 | 1 1 | 307 | | 0.538849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.179911 |
|
||
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.089279 |
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.219255 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.179911 |
|
||
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.089279 |
|
||
| 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.111717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9387
|
||
|
||
Printed all single excitations greater than 0.179731
|
||
|
||
Printed all double excitations greater than 0.087731
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.189065
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.189885 5.167029
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.189885
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.189883 5.166968
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -112.960451635455343
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.4719 %
|
||
|
||
Double Excitation Contribution : 11.5281 %
|
||
|
||
||T1||/||T2|| : 2.7703
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | -0.648261 |
|
||
| 3 3 | 1 1 | 307 | | 0.648261 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.166332 |
|
||
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.084869 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.166332 |
|
||
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.084869 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9541
|
||
|
||
Printed all single excitations greater than 0.188119
|
||
|
||
Printed all double excitations greater than 0.067906
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 237153
|
||
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= 0.378124
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1452140093 3.9514741995
|
||
2 0.1685414894 4.5862472226
|
||
3 0.3707267639 10.0879884090
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -113.005120195734008
|
||
@@ 1 2 -112.981792715655274
|
||
@@ 1 3 -112.779607441141181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2657 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8142 % / 0.9201 %
|
||
|
||
||T1||/||T2|| : 5.9642
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.675327 |
|
||
| 3 3 | 1 1 | 307 | | 0.675327 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.107576 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
|
||
Printed all single excitations greater than 0.197247
|
||
|
||
|
||
Printed all double excitations greater than 0.033072
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4468 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2872 % / 3.2660 %
|
||
|
||
||T1||/||T2|| : 5.2099
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.675445 |
|
||
| 3 3 | 1 1 | 307 | | -0.675445 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.137471 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
|
||
Printed all single excitations greater than 0.196415
|
||
|
||
|
||
Printed all double excitations greater than 0.037700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0880 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7099 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3863 % / 1.9039 %
|
||
|
||
||T1||/||T2|| : 6.5319
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 222 | | 0.782218 |
|
||
| 1 1 | 3 5 | 223 | | -0.533973 |
|
||
| 1 1 | 4 5 | 224 | | -0.207380 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.042888 |
|
||
| 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.042888 |
|
||
| 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | 0.031981 |
|
||
| 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | 0.031981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.197697
|
||
|
||
|
||
Printed all double excitations greater than 0.030266
|
||
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= 0.370727
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.145184 3.950648
|
||
2 0.168552 4.586537
|
||
3 0.370804 10.090096
|
||
|
||
Converged root to diff. -0.000077 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -112.779529997872302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9506 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2806 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7999 % / 0.9195 %
|
||
|
||
||T1||/||T2|| : 5.9810
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.675382 |
|
||
| 3 3 | 1 1 | 307 | | 0.675382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.107045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
|
||
Printed all single excitations greater than 0.197262
|
||
|
||
|
||
Printed all double excitations greater than 0.032981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4646 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2869 % / 3.2485 %
|
||
|
||
||T1||/||T2|| : 5.2236
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.675511 |
|
||
| 3 3 | 1 1 | 307 | | -0.675511 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.136970 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
|
||
Printed all single excitations greater than 0.196433
|
||
|
||
|
||
Printed all double excitations greater than 0.037605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7119 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3857 % / 1.9024 %
|
||
|
||
||T1||/||T2|| : 6.5348
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 222 | | 0.782238 |
|
||
| 1 1 | 3 5 | 223 | | -0.533982 |
|
||
| 1 1 | 4 5 | 224 | | -0.207394 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.042853 |
|
||
| 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.042853 |
|
||
| 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | 0.031972 |
|
||
| 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | 0.031972 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.197699
|
||
|
||
|
||
Printed all double excitations greater than 0.030253
|
||
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= 0.168552
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144547 3.933311
|
||
2 0.168848 4.594584
|
||
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= 0.168848
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144549 3.933380
|
||
2 0.168850 4.594640
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -112.981484276304144
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5931 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4951 % / 0.9119 %
|
||
|
||
||T1||/||T2|| : 6.3676
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.676563 |
|
||
| 3 3 | 1 1 | 307 | | 0.676563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.094732 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9615
|
||
|
||
|
||
Printed all single excitations greater than 0.197578
|
||
|
||
|
||
Printed all double excitations greater than 0.031029
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5946 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8559 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2839 % / 2.8602 %
|
||
|
||
||T1||/||T2|| : 5.5502
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.677010 |
|
||
| 3 3 | 1 1 | 307 | | -0.677010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.125006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
|
||
Printed all single excitations greater than 0.196831
|
||
|
||
|
||
Printed all double excitations greater than 0.035463
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.144549
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144497 3.931973
|
||
|
||
Converged root to diff. 0.000052 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -113.005836834287905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9320 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6202 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4689 % / 0.9110 %
|
||
|
||
||T1||/||T2|| : 6.4047
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.676664 |
|
||
| 3 3 | 1 1 | 307 | | 0.676664 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.093615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9615
|
||
|
||
|
||
Printed all single excitations greater than 0.197606
|
||
|
||
|
||
Printed all double excitations greater than 0.030853
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
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= 0.424326
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2075046358 5.6464883713
|
||
2 0.3586255612 9.7586979344
|
||
3 0.4180552764 11.3758627482
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.942829569182379
|
||
@@ 2 2 -112.791708643785441
|
||
@@ 2 3 -112.732278928585899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8300 %
|
||
|
||
Double Excitation Contribution : 9.1700 %
|
||
|
||
||T1||/||T2|| : 3.1472
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.928195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.076662 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.102123 |
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.090947 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.134728 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9509
|
||
|
||
Printed all single excitations greater than 0.190610
|
||
|
||
Printed all double excitations greater than 0.060564
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7587 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.5571 %
|
||
|
||
Double Excitation Contribution : 62.4429 %
|
||
|
||
||T1||/||T2|| : 0.7755
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | -0.568627 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.547015 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.278475 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.342876 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9043
|
||
|
||
Printed all single excitations greater than 0.122568
|
||
|
||
Printed all double excitations greater than 0.158042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3759 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.8333 %
|
||
|
||
Double Excitation Contribution : 20.1667 %
|
||
|
||
||T1||/||T2|| : 1.9896
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 157 | | 0.752993 |
|
||
| 1 2 | 3 1 | 158 | | -0.434880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.159753 |
|
||
| 4 1 3 1 | 11 14 1 5 | 221 234 | 52879 | -0.093940 |
|
||
| 4 3 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.207903 |
|
||
| 2 3 3 1 | 29 4 1 5 | 140 128 | 94336 | -0.120915 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.174918 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9375
|
||
|
||
Printed all single excitations greater than 0.178699
|
||
|
||
Printed all double excitations greater than 0.089815
|
||
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= 0.418055
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.207549 5.647693
|
||
2 0.358907 9.766370
|
||
3 0.418092 11.376860
|
||
|
||
Converged root to diff. -0.000037 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -112.732242267215824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8572 %
|
||
|
||
Double Excitation Contribution : 9.1428 %
|
||
|
||
||T1||/||T2|| : 3.1524
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.928327 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.076635 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.101877 |
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.090638 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.134495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9510
|
||
|
||
Printed all single excitations greater than 0.190638
|
||
|
||
Printed all double excitations greater than 0.060474
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7664 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.6608 %
|
||
|
||
Double Excitation Contribution : 62.3392 %
|
||
|
||
||T1||/||T2|| : 0.7773
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | -0.569220 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.546339 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.277620 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.342859 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9039
|
||
|
||
Printed all single excitations greater than 0.122737
|
||
|
||
Printed all double excitations greater than 0.157910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.9408 %
|
||
|
||
Double Excitation Contribution : 20.0592 %
|
||
|
||
||T1||/||T2|| : 1.9963
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 157 | | 0.753633 |
|
||
| 1 2 | 3 1 | 158 | | -0.435001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.159533 |
|
||
| 4 1 3 1 | 11 14 1 5 | 221 234 | 52879 | -0.093750 |
|
||
| 4 3 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.206439 |
|
||
| 2 3 3 1 | 29 4 1 5 | 140 128 | 94336 | -0.120535 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.174187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9375
|
||
|
||
Printed all single excitations greater than 0.178819
|
||
|
||
Printed all double excitations greater than 0.089575
|
||
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= 0.358907
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.207970 5.659142
|
||
2 0.361421 9.834762
|
||
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= 0.361421
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.207951 5.658622
|
||
2 0.361319 9.831999
|
||
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= 0.361319
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.207951 5.658644
|
||
2 0.361324 9.832127
|
||
|
||
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -112.789010184848024
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0831 %
|
||
|
||
Double Excitation Contribution : 8.9169 %
|
||
|
||
||T1||/||T2|| : 3.1960
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.929410 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.076424 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.099790 |
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.088134 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.132434 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9513
|
||
|
||
Printed all single excitations greater than 0.190875
|
||
|
||
Printed all double excitations greater than 0.059722
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 38.5232 %
|
||
|
||
Double Excitation Contribution : 61.4768 %
|
||
|
||
||T1||/||T2|| : 0.7916
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 157 | | 0.127659 |
|
||
| 2 1 | 1 4 | 94 | | -0.573857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.540780 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.270164 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.342698 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9102
|
||
|
||
Printed all single excitations greater than 0.124134
|
||
|
||
Printed all double excitations greater than 0.156814
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.207951
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.209033 5.688069
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.209033
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.209025 5.687864
|
||
|
||
Converged root to diff. 0.000008 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -112.941309054853150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5610 %
|
||
|
||
Double Excitation Contribution : 8.4390 %
|
||
|
||
||T1||/||T2|| : 3.2939
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.931651 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.075897 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.095188 |
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.082878 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.127804 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9518
|
||
|
||
Printed all single excitations greater than 0.191375
|
||
|
||
Printed all double excitations greater than 0.058100
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
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= 0.374879
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1542583630 4.1975835821
|
||
2 0.3153666845 8.5815640181
|
||
3 0.3669107964 9.9841506528
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.996075842065792
|
||
@@ 2 2 -112.834967520557157
|
||
@@ 2 3 -112.783423408580418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8059 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3869 % / 1.8072 %
|
||
|
||
||T1||/||T2|| : 6.6766
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.942972 |
|
||
| 2 1 | 2 5 | 126 | | 0.205590 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.039774 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.058730 |
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.045484 |
|
||
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.035648 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.039207 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
|
||
Printed all single excitations greater than 0.197794
|
||
|
||
|
||
Printed all double excitations greater than 0.029625
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5816 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.2991 %
|
||
|
||
Double Excitation Contribution (+/-): 2.9009 % / 14.8000 %
|
||
|
||
||T1||/||T2|| : 2.1563
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | -0.832726 |
|
||
| 2 1 | 2 4 | 95 | | -0.198458 |
|
||
| 2 1 | 1 5 | 125 | | 0.244950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.150255 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.211796 |
|
||
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | 0.113124 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.231115 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.181438
|
||
|
||
|
||
Printed all double excitations greater than 0.084145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 49.1848 %
|
||
|
||
Double Excitation Contribution (+/-): 7.5699 % / 43.2453 %
|
||
|
||
||T1||/||T2|| : 0.9838
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 157 | | -0.356871 |
|
||
| 1 2 | 3 1 | 158 | | 0.266961 |
|
||
| 2 1 | 1 4 | 94 | | -0.480271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.402717 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.230407 |
|
||
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.158187 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.405795 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9134
|
||
|
||
|
||
Printed all single excitations greater than 0.140264
|
||
|
||
|
||
Printed all double excitations greater than 0.142570
|
||
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= 0.366911
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154334 4.199655
|
||
2 0.315610 8.588188
|
||
3 0.367234 9.992934
|
||
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= 0.367234
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154333 4.199606
|
||
2 0.315608 8.588119
|
||
3 0.367224 9.992683
|
||
|
||
Converged root to diff. 0.000009 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -112.783109866841855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1996 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8117 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3858 % / 1.8025 %
|
||
|
||
||T1||/||T2|| : 6.6856
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.943027 |
|
||
| 2 1 | 2 5 | 126 | | 0.205664 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.039676 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.058626 |
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.045363 |
|
||
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.035604 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.039127 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
|
||
Printed all single excitations greater than 0.197800
|
||
|
||
|
||
Printed all double excitations greater than 0.029586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5881 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.4185 %
|
||
|
||
Double Excitation Contribution (+/-): 2.8666 % / 14.7149 %
|
||
|
||
||T1||/||T2|| : 2.1651
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | -0.833636 |
|
||
| 2 1 | 2 4 | 95 | | -0.198669 |
|
||
| 2 1 | 1 5 | 125 | | 0.243854 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.149275 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.210846 |
|
||
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | 0.113036 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.230494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
|
||
Printed all single excitations greater than 0.181569
|
||
|
||
|
||
Printed all double excitations greater than 0.083861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9927 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 49.5135 %
|
||
|
||
Double Excitation Contribution (+/-): 7.5361 % / 42.9504 %
|
||
|
||
||T1||/||T2|| : 0.9903
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 157 | | -0.362539 |
|
||
| 1 2 | 3 1 | 158 | | 0.270713 |
|
||
| 2 1 | 1 4 | 94 | | -0.477085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.400670 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.229881 |
|
||
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.158272 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.404820 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9136
|
||
|
||
|
||
Printed all single excitations greater than 0.140732
|
||
|
||
|
||
Printed all double excitations greater than 0.142108
|
||
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= 0.315608
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154810 4.212594
|
||
2 0.317082 8.628244
|
||
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= 0.317082
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154800 4.212323
|
||
2 0.317043 8.627183
|
||
|
||
Converged root to diff. 0.000039 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -112.833291046641023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2123 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8476 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3795 % / 1.7729 %
|
||
|
||
||T1||/||T2|| : 6.7424
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.943375 |
|
||
| 2 1 | 2 5 | 126 | | 0.206183 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.039055 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.057911 |
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.044641 |
|
||
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.035307 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.038591 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
|
||
Printed all single excitations greater than 0.197836
|
||
|
||
|
||
Printed all double excitations greater than 0.029342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.1499 %
|
||
|
||
Double Excitation Contribution (+/-): 2.6496 % / 14.2005 %
|
||
|
||
||T1||/||T2|| : 2.2214
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | -0.839172 |
|
||
| 2 1 | 2 4 | 95 | | -0.199980 |
|
||
| 2 1 | 1 5 | 125 | | 0.236825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.142922 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.205324 |
|
||
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | 0.112284 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.226460 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
|
||
Printed all single excitations greater than 0.182373
|
||
|
||
|
||
Printed all double excitations greater than 0.082098
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.154800
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.156174 4.249707
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.156174
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.156168 4.249555
|
||
|
||
Converged root to diff. 0.000006 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -112.994165945041900
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2496 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9451 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3625 % / 1.6924 %
|
||
|
||
||T1||/||T2|| : 6.9039
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.944306 |
|
||
| 2 1 | 2 5 | 126 | | 0.207520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.037394 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.056025 |
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.042598 |
|
||
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.034413 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.037021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
|
||
Printed all single excitations greater than 0.197934
|
||
|
||
|
||
Printed all double excitations greater than 0.028670
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
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= 0.424326
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2075046358 5.6464883713
|
||
2 0.3586255612 9.7586979344
|
||
3 0.4180552764 11.3758627482
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.942829569182393
|
||
@@ 3 2 -112.791708643785441
|
||
@@ 3 3 -112.732278928585885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8300 %
|
||
|
||
Double Excitation Contribution : 9.1700 %
|
||
|
||
||T1||/||T2|| : 3.1472
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.928195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.076662 |
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.134728 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.090947 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.102123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9509
|
||
|
||
Printed all single excitations greater than 0.190610
|
||
|
||
Printed all double excitations greater than 0.060564
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7587 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.5571 %
|
||
|
||
Double Excitation Contribution : 62.4429 %
|
||
|
||
||T1||/||T2|| : 0.7755
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | -0.568627 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.278475 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.547015 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.342876 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9043
|
||
|
||
Printed all single excitations greater than 0.122568
|
||
|
||
Printed all double excitations greater than 0.158042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3759 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.8333 %
|
||
|
||
Double Excitation Contribution : 20.1667 %
|
||
|
||
||T1||/||T2|| : 1.9896
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 173 | | 0.752993 |
|
||
| 1 3 | 3 1 | 174 | | -0.434880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 3 38 1 5 | 158 258 | 58240 | -0.093940 |
|
||
| 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.159753 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.174918 |
|
||
| 4 1 1 2 | 14 23 3 1 | 46 178 | 101342 | -0.120915 |
|
||
| 4 1 1 2 | 13 23 5 1 | 77 178 | 101373 | -0.207903 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9375
|
||
|
||
Printed all single excitations greater than 0.178699
|
||
|
||
Printed all double excitations greater than 0.089815
|
||
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= 0.418055
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.207549 5.647693
|
||
2 0.358907 9.766370
|
||
3 0.418092 11.376860
|
||
|
||
Converged root to diff. -0.000037 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -112.732242267215810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8572 %
|
||
|
||
Double Excitation Contribution : 9.1428 %
|
||
|
||
||T1||/||T2|| : 3.1524
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.928327 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.076635 |
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.134495 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.090638 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.101877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9510
|
||
|
||
Printed all single excitations greater than 0.190638
|
||
|
||
Printed all double excitations greater than 0.060474
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7664 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.6608 %
|
||
|
||
Double Excitation Contribution : 62.3392 %
|
||
|
||
||T1||/||T2|| : 0.7773
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | -0.569220 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.277620 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.546339 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.342859 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9039
|
||
|
||
Printed all single excitations greater than 0.122737
|
||
|
||
Printed all double excitations greater than 0.157910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.9408 %
|
||
|
||
Double Excitation Contribution : 20.0592 %
|
||
|
||
||T1||/||T2|| : 1.9963
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 173 | | 0.753633 |
|
||
| 1 3 | 3 1 | 174 | | -0.435001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 3 38 1 5 | 158 258 | 58240 | -0.093750 |
|
||
| 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.159533 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.174187 |
|
||
| 4 1 1 2 | 14 23 3 1 | 46 178 | 101342 | -0.120535 |
|
||
| 4 1 1 2 | 13 23 5 1 | 77 178 | 101373 | -0.206439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9375
|
||
|
||
Printed all single excitations greater than 0.178819
|
||
|
||
Printed all double excitations greater than 0.089575
|
||
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= 0.358907
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.207970 5.659142
|
||
2 0.361421 9.834762
|
||
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= 0.361421
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.207951 5.658622
|
||
2 0.361319 9.831999
|
||
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= 0.361319
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.207951 5.658644
|
||
2 0.361324 9.832127
|
||
|
||
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -112.789010184848038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0831 %
|
||
|
||
Double Excitation Contribution : 8.9169 %
|
||
|
||
||T1||/||T2|| : 3.1960
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.929410 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.076424 |
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.132434 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.088134 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.099790 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9513
|
||
|
||
Printed all single excitations greater than 0.190875
|
||
|
||
Printed all double excitations greater than 0.059722
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 38.5232 %
|
||
|
||
Double Excitation Contribution : 61.4768 %
|
||
|
||
||T1||/||T2|| : 0.7916
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 173 | | 0.127659 |
|
||
| 3 1 | 1 4 | 94 | | -0.573857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.270164 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.540780 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.342698 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9102
|
||
|
||
Printed all single excitations greater than 0.124134
|
||
|
||
Printed all double excitations greater than 0.156814
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.207951
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.209033 5.688069
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.209033
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.209025 5.687864
|
||
|
||
Converged root to diff. 0.000008 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -112.941309054853164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5610 %
|
||
|
||
Double Excitation Contribution : 8.4390 %
|
||
|
||
||T1||/||T2|| : 3.2939
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.931651 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.075897 |
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.127804 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.082878 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.095188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9518
|
||
|
||
Printed all single excitations greater than 0.191375
|
||
|
||
Printed all double excitations greater than 0.058100
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
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= 0.374879
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1542583630 4.1975835821
|
||
2 0.3153666845 8.5815640181
|
||
3 0.3669107964 9.9841506528
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.996075842065807
|
||
@@ 3 2 -112.834967520557157
|
||
@@ 3 3 -112.783423408580433
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8059 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3869 % / 1.8072 %
|
||
|
||
||T1||/||T2|| : 6.6766
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.942972 |
|
||
| 3 1 | 2 5 | 126 | | 0.205590 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.045484 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.058730 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.039207 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.039774 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.035648 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
|
||
Printed all single excitations greater than 0.197794
|
||
|
||
|
||
Printed all double excitations greater than 0.029625
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5816 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.2991 %
|
||
|
||
Double Excitation Contribution (+/-): 2.9009 % / 14.8000 %
|
||
|
||
||T1||/||T2|| : 2.1563
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | -0.832726 |
|
||
| 3 1 | 2 4 | 95 | | -0.198458 |
|
||
| 3 1 | 1 5 | 125 | | 0.244950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.211796 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.150255 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.231115 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | 0.113124 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.181438
|
||
|
||
|
||
Printed all double excitations greater than 0.084145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 49.1848 %
|
||
|
||
Double Excitation Contribution (+/-): 7.5699 % / 43.2453 %
|
||
|
||
||T1||/||T2|| : 0.9838
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 173 | | -0.356871 |
|
||
| 1 3 | 3 1 | 174 | | 0.266961 |
|
||
| 3 1 | 1 4 | 94 | | -0.480271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.402717 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.230407 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.405795 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.158187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9134
|
||
|
||
|
||
Printed all single excitations greater than 0.140264
|
||
|
||
|
||
Printed all double excitations greater than 0.142570
|
||
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= 0.366911
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154334 4.199655
|
||
2 0.315610 8.588188
|
||
3 0.367234 9.992934
|
||
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= 0.367234
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154333 4.199606
|
||
2 0.315608 8.588119
|
||
3 0.367224 9.992683
|
||
|
||
Converged root to diff. 0.000009 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -112.783109866841869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1996 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8117 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3858 % / 1.8025 %
|
||
|
||
||T1||/||T2|| : 6.6856
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.943027 |
|
||
| 3 1 | 2 5 | 126 | | 0.205664 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.045363 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.058626 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.039127 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.039676 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.035604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
|
||
Printed all single excitations greater than 0.197800
|
||
|
||
|
||
Printed all double excitations greater than 0.029586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5881 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.4185 %
|
||
|
||
Double Excitation Contribution (+/-): 2.8666 % / 14.7149 %
|
||
|
||
||T1||/||T2|| : 2.1651
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | -0.833636 |
|
||
| 3 1 | 2 4 | 95 | | -0.198669 |
|
||
| 3 1 | 1 5 | 125 | | 0.243854 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.210846 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.149275 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.230494 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | 0.113036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
|
||
Printed all single excitations greater than 0.181569
|
||
|
||
|
||
Printed all double excitations greater than 0.083861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9927 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 49.5135 %
|
||
|
||
Double Excitation Contribution (+/-): 7.5361 % / 42.9504 %
|
||
|
||
||T1||/||T2|| : 0.9903
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 173 | | -0.362539 |
|
||
| 1 3 | 3 1 | 174 | | 0.270713 |
|
||
| 3 1 | 1 4 | 94 | | -0.477085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.400670 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.229881 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.404820 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.158272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9136
|
||
|
||
|
||
Printed all single excitations greater than 0.140732
|
||
|
||
|
||
Printed all double excitations greater than 0.142108
|
||
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= 0.315608
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154810 4.212594
|
||
2 0.317082 8.628244
|
||
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= 0.317082
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154800 4.212323
|
||
2 0.317043 8.627183
|
||
|
||
Converged root to diff. 0.000039 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -112.833291046641037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2123 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8476 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3795 % / 1.7729 %
|
||
|
||
||T1||/||T2|| : 6.7424
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.943375 |
|
||
| 3 1 | 2 5 | 126 | | 0.206183 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.044641 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.057911 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.038591 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.039055 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.035307 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
|
||
Printed all single excitations greater than 0.197836
|
||
|
||
|
||
Printed all double excitations greater than 0.029342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.1499 %
|
||
|
||
Double Excitation Contribution (+/-): 2.6496 % / 14.2005 %
|
||
|
||
||T1||/||T2|| : 2.2214
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | -0.839172 |
|
||
| 3 1 | 2 4 | 95 | | -0.199980 |
|
||
| 3 1 | 1 5 | 125 | | 0.236825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.205324 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.142922 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.226460 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | 0.112284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
|
||
Printed all single excitations greater than 0.182373
|
||
|
||
|
||
Printed all double excitations greater than 0.082098
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.154800
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.156174 4.249707
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.156174
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.156168 4.249555
|
||
|
||
Converged root to diff. 0.000006 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -112.994165945041914
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2496 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9451 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3625 % / 1.6924 %
|
||
|
||
||T1||/||T2|| : 6.9039
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.944306 |
|
||
| 3 1 | 2 5 | 126 | | 0.207520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.042598 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.056025 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.037021 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.037394 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.034413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
|
||
Printed all single excitations greater than 0.197934
|
||
|
||
|
||
Printed all double excitations greater than 0.028670
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99072
|
||
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= 0.532497
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1843988165 5.0177470435
|
||
2 0.1867878789 5.0827567373
|
||
3 0.4457012473 12.1281478828
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.965935388529559
|
||
@@ 4 2 -112.963546326169649
|
||
@@ 4 3 -112.704632957736010
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.5898 %
|
||
|
||
Double Excitation Contribution : 16.4102 %
|
||
|
||
||T1||/||T2|| : 2.2569
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.629599 |
|
||
| 3 2 | 1 1 | 81 | | -0.629599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.166033 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.166033 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.166033 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.166033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9503
|
||
|
||
Printed all single excitations greater than 0.182855
|
||
|
||
Printed all double excitations greater than 0.081019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.7495 %
|
||
|
||
Double Excitation Contribution : 19.2505 %
|
||
|
||
||T1||/||T2|| : 2.0481
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.619005 |
|
||
| 3 2 | 1 1 | 81 | | 0.619005 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.172959 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.172959 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.186163 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.186163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9463
|
||
|
||
Printed all single excitations greater than 0.179722
|
||
|
||
Printed all double excitations greater than 0.087751
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3296 %
|
||
|
||
Double Excitation Contribution : 98.6704 %
|
||
|
||
||T1||/||T2|| : 0.1161
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.041135 |
|
||
| 3 2 | 1 1 | 81 | | 0.041135 |
|
||
| 4 1 | 1 5 | 65 | | -0.088878 |
|
||
| 4 1 | 3 5 | 67 | | -0.033889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.916095 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9229
|
||
|
||
Printed all single excitations greater than 0.023062
|
||
|
||
Printed all double excitations greater than 0.198666
|
||
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= 0.445701
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.184999 5.034076
|
||
2 0.187704 5.107684
|
||
3 0.450487 12.258375
|
||
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= 0.450487
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.184965 5.033160
|
||
2 0.187655 5.106354
|
||
3 0.450236 12.251550
|
||
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= 0.450236
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.184968 5.033249
|
||
2 0.187659 5.106455
|
||
3 0.450249 12.251909
|
||
|
||
Converged root to diff. -0.000013 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -112.700084837619102
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.5518 %
|
||
|
||
Double Excitation Contribution : 15.4482 %
|
||
|
||
||T1||/||T2|| : 2.3395
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.633321 |
|
||
| 3 2 | 1 1 | 81 | | -0.633321 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.159705 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.159705 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.159705 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.159705 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9509
|
||
|
||
Printed all single excitations greater than 0.183904
|
||
|
||
Printed all double excitations greater than 0.078608
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1065 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.6637 %
|
||
|
||
Double Excitation Contribution : 18.3363 %
|
||
|
||
||T1||/||T2|| : 2.1104
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.622603 |
|
||
| 3 2 | 1 1 | 81 | | 0.622603 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.167437 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.167437 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.180737 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.180737 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9469
|
||
|
||
Printed all single excitations greater than 0.180736
|
||
|
||
Printed all double excitations greater than 0.085642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3415 %
|
||
|
||
Double Excitation Contribution : 98.6585 %
|
||
|
||
||T1||/||T2|| : 0.1166
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.039048 |
|
||
| 3 2 | 1 1 | 81 | | 0.039048 |
|
||
| 4 1 | 1 5 | 65 | | -0.091311 |
|
||
| 4 1 | 3 5 | 67 | | -0.034420 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.915991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9228
|
||
|
||
Printed all single excitations greater than 0.023164
|
||
|
||
Printed all double excitations greater than 0.198654
|
||
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= 0.187659
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.186544 5.076110
|
||
2 0.189894 5.167290
|
||
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= 0.189894
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.186525 5.075615
|
||
2 0.189873 5.166713
|
||
|
||
Converged root to diff. 0.000021 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -112.960460988532418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.5696 %
|
||
|
||
Double Excitation Contribution : 13.4304 %
|
||
|
||
||T1||/||T2|| : 2.5389
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.641058 |
|
||
| 3 2 | 1 1 | 81 | | -0.641058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.145743 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.145743 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.145743 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.145743 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9523
|
||
|
||
Printed all single excitations greater than 0.186086
|
||
|
||
Printed all double excitations greater than 0.073295
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1667 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.6488 %
|
||
|
||
Double Excitation Contribution : 16.3512 %
|
||
|
||
||T1||/||T2|| : 2.2618
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.630344 |
|
||
| 3 2 | 1 1 | 81 | | 0.630344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.155040 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.155040 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.168446 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.168446 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9484
|
||
|
||
Printed all single excitations greater than 0.182919
|
||
|
||
Printed all double excitations greater than 0.080873
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.186525
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.186551 5.076319
|
||
|
||
Converged root to diff. -0.000026 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -112.963782913918948
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.5852 %
|
||
|
||
Double Excitation Contribution : 13.4148 %
|
||
|
||
||T1||/||T2|| : 2.5406
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.641115 |
|
||
| 3 2 | 1 1 | 81 | | -0.641115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.145643 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.145643 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.145643 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.145643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9523
|
||
|
||
Printed all single excitations greater than 0.186102
|
||
|
||
Printed all double excitations greater than 0.073253
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 198002
|
||
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= 0.506296
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1684833612 4.5846654741
|
||
2 0.1796926305 4.8896852070
|
||
3 0.4004719526 10.8973961679
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.981850843843986
|
||
@@ 4 2 -112.970641574570593
|
||
@@ 4 3 -112.749862252410765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5847 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0502 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2888 % / 3.6610 %
|
||
|
||
||T1||/||T2|| : 4.9313
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.673917 |
|
||
| 3 2 | 1 1 | 81 | | 0.673916 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.066358 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.066358 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.082475 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.082475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
|
||
Printed all single excitations greater than 0.196010
|
||
|
||
|
||
Printed all double excitations greater than 0.039748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0068 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2996 % / 4.6936 %
|
||
|
||
||T1||/||T2|| : 4.3620
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | -0.671531 |
|
||
| 3 2 | 1 1 | 81 | | 0.671531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.072435 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.072435 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.095187 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.095187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
|
||
Printed all single excitations greater than 0.194943
|
||
|
||
|
||
Printed all double excitations greater than 0.044691
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8974 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0046 %
|
||
|
||
Double Excitation Contribution (+/-): 6.9733 % / 92.0221 %
|
||
|
||
||T1||/||T2|| : 0.1007
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | -0.069420 |
|
||
| 3 2 | 1 1 | 81 | | 0.069420 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | 0.237706 |
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.871030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9082
|
||
|
||
|
||
Printed all single excitations greater than 0.020046
|
||
|
||
|
||
Printed all double excitations greater than 0.198993
|
||
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= 0.400472
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.168527 4.585848
|
||
2 0.180360 4.907834
|
||
3 0.406387 11.058356
|
||
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= 0.406387
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.168518 4.585596
|
||
2 0.180320 4.906761
|
||
3 0.406075 11.049867
|
||
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= 0.406075
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.168514 4.585507
|
||
2 0.180317 4.906685
|
||
3 0.406092 11.050318
|
||
|
||
Converged root to diff. -0.000017 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -112.744242494377005
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5855 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3730 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2879 % / 3.3391 %
|
||
|
||
||T1||/||T2|| : 5.1547
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.675162 |
|
||
| 3 2 | 1 1 | 81 | | 0.675162 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.061822 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.061822 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.077805 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.077805 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
|
||
Printed all single excitations greater than 0.196340
|
||
|
||
|
||
Printed all double excitations greater than 0.038089
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3575 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2961 % / 4.3464 %
|
||
|
||
||T1||/||T2|| : 4.5321
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | -0.672896 |
|
||
| 3 2 | 1 1 | 81 | | 0.672896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.068103 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.068103 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.090907 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.090907 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
|
||
Printed all single excitations greater than 0.195302
|
||
|
||
|
||
Printed all double excitations greater than 0.043093
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0503 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9496 %
|
||
|
||
Double Excitation Contribution (+/-): 7.0507 % / 91.9997 %
|
||
|
||
||T1||/||T2|| : 0.0979
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | -0.067428 |
|
||
| 3 2 | 1 1 | 81 | | 0.067428 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | 0.239108 |
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.870429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9077
|
||
|
||
|
||
Printed all single excitations greater than 0.019490
|
||
|
||
|
||
Printed all double excitations greater than 0.199048
|
||
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= 0.180317
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.168828 4.594035
|
||
2 0.181587 4.941234
|
||
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= 0.181587
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.168837 4.594282
|
||
2 0.181595 4.941454
|
||
|
||
Converged root to diff. -0.000008 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -112.968739108648222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8380 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2841 % / 2.8779 %
|
||
|
||
||T1||/||T2|| : 5.5340
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.676942 |
|
||
| 3 2 | 1 1 | 81 | | 0.676942 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.054960 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.054960 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.070611 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.070611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
|
||
Printed all single excitations greater than 0.196813
|
||
|
||
|
||
Printed all double excitations greater than 0.035564
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8817 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2891 % / 3.8293 %
|
||
|
||
||T1||/||T2|| : 4.8251
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | -0.674922 |
|
||
| 3 2 | 1 1 | 81 | | 0.674922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.061447 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.061447 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.084086 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.084086 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
|
||
Printed all single excitations greater than 0.195838
|
||
|
||
|
||
Printed all double excitations greater than 0.040587
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.168837
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.168846 4.594522
|
||
|
||
Converged root to diff. -0.000009 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -112.981488625197073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8545 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2837 % / 2.8617 %
|
||
|
||
||T1||/||T2|| : 5.5490
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.677004 |
|
||
| 3 2 | 1 1 | 81 | | 0.677004 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.054700 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.054700 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.070361 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.070361 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
|
||
Printed all single excitations greater than 0.196829
|
||
|
||
|
||
Printed all double excitations greater than 0.035471
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -112.6069279196
|
||
Total MP2 energy: -113.1194275445
|
||
Total CC2 energy: -113.1648382696
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.2199439 | 5.98498 | 48272.099 | 92.61 |
|
||
| ^1A1 | 2 | 0.2674478 | 7.27762 | 58698.008 | 87.56 |
|
||
| ^1A1 | 3 | 0.4619482 | 12.57025 | 101385.916 | 92.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1622941 | 4.41625 | 35619.431 | 98.05 |
|
||
| ^3A1 | 2 | 0.1879283 | 5.11379 | 41245.484 | 97.69 |
|
||
| ^3A1 | 3 | 0.3899696 | 10.61161 | 85588.433 | 98.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2217855 | 6.03509 | 48676.289 | 93.20 |
|
||
| ^1B1 | 2 | 0.4271489 | 11.62331 | 93748.347 | 89.57 |
|
||
| ^1B1 | 3 | 0.4479949 | 12.19056 | 98323.511 | 90.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1732355 | 4.71398 | 38020.808 | 98.50 |
|
||
| ^3B1 | 2 | 0.3488388 | 9.49239 | 76561.265 | 96.87 |
|
||
| ^3B1 | 3 | 0.4125527 | 11.22613 | 90544.847 | 97.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2217855 | 6.03509 | 48676.289 | 93.20 |
|
||
| ^1B2 | 2 | 0.4271489 | 11.62331 | 93748.347 | 89.57 |
|
||
| ^1B2 | 3 | 0.4479949 | 12.19056 | 98323.511 | 90.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1732355 | 4.71398 | 38020.808 | 98.50 |
|
||
| ^3B2 | 2 | 0.3488388 | 9.49239 | 76561.265 | 96.87 |
|
||
| ^3B2 | 3 | 0.4125527 | 11.22613 | 90544.847 | 97.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.2092394 | 5.69369 | 45922.745 | 91.32 |
|
||
| ^1A2 | 2 | 0.2199455 | 5.98502 | 48272.460 | 89.78 |
|
||
| ^1A2 | 3 | 0.5293776 | 14.40510 | 116184.959 | 88.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.1879246 | 5.11369 | 41244.687 | 97.69 |
|
||
| ^3A2 | 2 | 0.2077002 | 5.65181 | 45584.916 | 97.17 |
|
||
| ^3A2 | 3 | 0.5304155 | 14.43334 | 116412.756 | 96.18 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.9448944000
|
||
2 ^1A1 -112.8973904647
|
||
3 ^1A1 -112.7028900401
|
||
1 ^3A1 -113.0025441992
|
||
2 ^3A1 -112.9769100160
|
||
3 ^3A1 -112.7748686716
|
||
1 ^1B1 -112.9430527773
|
||
2 ^1B1 -112.7376893651
|
||
3 ^1B1 -112.7168433857
|
||
1 ^3B1 -112.9916027200
|
||
2 ^3B1 -112.8159994767
|
||
3 ^3B1 -112.7522855890
|
||
1 ^1B2 -112.9430527773
|
||
2 ^1B2 -112.7376893651
|
||
3 ^1B2 -112.7168433857
|
||
1 ^3B2 -112.9916027200
|
||
2 ^3B2 -112.8159994767
|
||
3 ^3B2 -112.7522855890
|
||
1 ^1A2 -112.9555988472
|
||
2 ^1A2 -112.9448927545
|
||
3 ^1A2 -112.6354606409
|
||
1 ^3A2 -112.9769136482
|
||
2 ^3A2 -112.9571381099
|
||
3 ^3A2 -112.6344227218
|
||
|
||
|
||
Total SCF energy: -112.6069279196
|
||
Total RSTAR energy: -113.1648382696
|
||
Total CCSD energy: -113.1002123472
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1763395 | 4.79844 | 38702.056 | 92.01 |
|
||
| ^1A1 | 2 | 0.2951464 | 8.03134 | 64777.157 | 91.59 |
|
||
| ^1A1 | 3 | 0.4794613 | 13.04681 | 105229.595 | 91.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1244436 | 3.38628 | 27312.223 | 98.46 |
|
||
| ^3A1 | 2 | 0.1513328 | 4.11797 | 33213.710 | 98.05 |
|
||
| ^3A1 | 3 | 0.3781239 | 10.28927 | 82988.605 | 98.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2043018 | 5.55934 | 44839.068 | 94.04 |
|
||
| ^1B1 | 2 | 0.3978006 | 10.82471 | 87307.148 | 83.22 |
|
||
| ^1B1 | 3 | 0.4243264 | 11.54651 | 93128.886 | 77.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1513922 | 4.11959 | 33226.750 | 98.66 |
|
||
| ^3B1 | 2 | 0.3347183 | 9.10815 | 73462.174 | 96.31 |
|
||
| ^3B1 | 3 | 0.3748791 | 10.20098 | 82276.459 | 97.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2043018 | 5.55934 | 44839.068 | 94.04 |
|
||
| ^1B2 | 2 | 0.3978006 | 10.82471 | 87307.148 | 83.22 |
|
||
| ^1B2 | 3 | 0.4243264 | 11.54651 | 93128.886 | 77.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1513922 | 4.11959 | 33226.750 | 98.66 |
|
||
| ^3B2 | 2 | 0.3347183 | 9.10815 | 73462.174 | 96.31 |
|
||
| ^3B2 | 3 | 0.3748791 | 10.20098 | 82276.459 | 97.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.1729592 | 4.70646 | 37960.164 | 91.64 |
|
||
| ^1A2 | 2 | 0.1763402 | 4.79846 | 38702.205 | 88.84 |
|
||
| ^1A2 | 3 | 0.5324969 | 14.48998 | 116869.568 | 91.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.1513326 | 4.11797 | 33213.676 | 98.05 |
|
||
| ^3A2 | 2 | 0.1670434 | 4.54548 | 36661.799 | 97.33 |
|
||
| ^3A2 | 3 | 0.5062965 | 13.77703 | 111119.227 | 0.51 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.9238728029
|
||
2 ^1A1 -112.8050658983
|
||
3 ^1A1 -112.6207510290
|
||
1 ^3A1 -112.9757687034
|
||
2 ^3A1 -112.9488795502
|
||
3 ^3A1 -112.7220884372
|
||
1 ^1B1 -112.8959105189
|
||
2 ^1B1 -112.7024117065
|
||
3 ^1B1 -112.6758859183
|
||
1 ^3B1 -112.9488201337
|
||
2 ^3B1 -112.7654940509
|
||
3 ^3B1 -112.7253332111
|
||
1 ^1B2 -112.8959105189
|
||
2 ^1B2 -112.7024117065
|
||
3 ^1B2 -112.6758859183
|
||
1 ^3B2 -112.9488201337
|
||
2 ^3B2 -112.7654940509
|
||
3 ^3B2 -112.7253332111
|
||
1 ^1A2 -112.9272531112
|
||
2 ^1A2 -112.9238721248
|
||
3 ^1A2 -112.5677154081
|
||
1 ^3A2 -112.9488797051
|
||
2 ^3A2 -112.9331688989
|
||
3 ^3A2 -112.5939158912
|
||
|
||
|
||
Total SCF energy: -112.6069279196
|
||
Total RSTAR energy: -113.1002123472
|
||
Total CC3 energy: -113.1503342050
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1898826 | 5.16697 | 41674.407 | 88.47 |
|
||
| ^1A1 | 2 | 0.2946164 | 8.01692 | 64660.820 | 80.76 |
|
||
| ^1A1 | 3 | 0.4558418 | 12.40409 | 100045.710 | 70.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1444974 | 3.93197 | 31713.507 | 97.62 |
|
||
| ^3A1 | 2 | 0.1688499 | 4.59464 | 37058.276 | 96.86 |
|
||
| ^3A1 | 3 | 0.3708042 | 10.09010 | 81382.116 | 97.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2090252 | 5.68786 | 45875.717 | 91.56 |
|
||
| ^1B1 | 2 | 0.3613240 | 9.83213 | 79301.455 | 38.52 |
|
||
| ^1B1 | 3 | 0.4180919 | 11.37686 | 91760.573 | 79.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1561683 | 4.24955 | 34274.971 | 97.95 |
|
||
| ^3B1 | 2 | 0.3170432 | 8.62718 | 69582.930 | 83.15 |
|
||
| ^3B1 | 3 | 0.3672243 | 9.99268 | 80596.426 | 49.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2090252 | 5.68786 | 45875.717 | 91.56 |
|
||
| ^1B2 | 2 | 0.3613240 | 9.83213 | 79301.455 | 38.52 |
|
||
| ^1B2 | 3 | 0.4180919 | 11.37686 | 91760.573 | 79.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1561683 | 4.24955 | 34274.971 | 97.95 |
|
||
| ^3B2 | 2 | 0.3170432 | 8.62718 | 69582.930 | 83.15 |
|
||
| ^3B2 | 3 | 0.3672243 | 9.99268 | 80596.426 | 49.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.1865513 | 5.07632 | 40943.275 | 86.59 |
|
||
| ^1A2 | 2 | 0.1898732 | 5.16671 | 41672.354 | 83.65 |
|
||
| ^1A2 | 3 | 0.4502494 | 12.25191 | 98818.313 | 1.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.1688456 | 4.59452 | 37057.321 | 96.85 |
|
||
| ^3A2 | 2 | 0.1815951 | 4.94145 | 39855.516 | 95.88 |
|
||
| ^3A2 | 3 | 0.4060917 | 11.05032 | 89126.828 | 0.95 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.9604516355
|
||
2 ^1A1 -112.8557178291
|
||
3 ^1A1 -112.6944924073
|
||
1 ^3A1 -113.0058368343
|
||
2 ^3A1 -112.9814842763
|
||
3 ^3A1 -112.7795299979
|
||
1 ^1B1 -112.9413090549
|
||
2 ^1B1 -112.7890101848
|
||
3 ^1B1 -112.7322422672
|
||
1 ^3B1 -112.9941659450
|
||
2 ^3B1 -112.8332910466
|
||
3 ^3B1 -112.7831098668
|
||
1 ^1B2 -112.9413090549
|
||
2 ^1B2 -112.7890101848
|
||
3 ^1B2 -112.7322422672
|
||
1 ^3B2 -112.9941659450
|
||
2 ^3B2 -112.8332910466
|
||
3 ^3B2 -112.7831098668
|
||
1 ^1A2 -112.9637829139
|
||
2 ^1A2 -112.9604609885
|
||
3 ^1A2 -112.7000848376
|
||
1 ^3A2 -112.9814886252
|
||
2 ^3A2 -112.9687391086
|
||
3 ^3A2 -112.7442424944
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 163026.694 41762.565
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 01:44:09 2020
|
||
Host name : nazare066.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 45 hours 17 minutes 14 seconds
|
||
Total wall time used in DALTON: 11 hours 36 minutes 5 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 01:44:09 2020
|
||
Host name : nazare066.cluster
|