8625 lines
357 KiB
Plaintext
8625 lines
357 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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||
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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 20:38:30 2020
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Host name : nazare050.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
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icc
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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
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||
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 1.900
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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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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 0.81443362 Isotope 1
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6 : 0.00000000 0.00000000 -1.08556638 Isotope 1
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The following elements were found: X Y
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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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Reflection in the yz-plane
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Reflection in the xz-plane
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* Group multiplication table
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||
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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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||
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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 -1.0855663788
|
||
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8144336212
|
||
|
||
|
||
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 : 1.005437 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
|
||
between atoms 2 and 1, "O " and "C ".
|
||
|
||
Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: O C 1.005437
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 6.930962 0.000000 1.000000 0.000000
|
||
IC 6.930962 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 72916.15 MHz ( 2.432221 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 25.263157894737 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 0.00207070 0.00526319 0.01755610
|
||
|
||
|
||
Time used in DERHAM is 0.19 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 4.04 seconds
|
||
Total CPU time used in HERMIT: 4.50 seconds
|
||
Total wall time used in HERMIT: 1.25 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
|
||
-20.688874 -11.358512 -1.630637 -0.790807 -0.431393
|
||
-0.104678
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.743665 -0.279435
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.743665 -0.279435
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:38:31 2020
|
||
Host name : nazare050.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 1.16 seconds
|
||
WALL time used in FORMSUP is 0.58 seconds
|
||
@ 1 -112.365327569 3.22D+00 -1.12D+02 5 1 1 0
|
||
Virial theorem: -V/T = 2.003289
|
||
@ MULPOP C 0.12; O -0.12;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -112.737431071 7.50D-01 -3.72D-01 5 1 1 0
|
||
Virial theorem: -V/T = 1.986241
|
||
@ MULPOP C 0.12; O -0.12;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -112.756931596 1.62D-01 -1.95D-02 5 1 1 0
|
||
Virial theorem: -V/T = 1.994326
|
||
@ MULPOP C 0.03; O -0.03;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -112.758599304 8.37D-02 -1.67D-03 5 1 1 0
|
||
Virial theorem: -V/T = 1.992793
|
||
@ MULPOP C 0.03; O -0.03;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -112.758904400 1.71D-02 -3.05D-04 5 1 1 0
|
||
Virial theorem: -V/T = 1.993576
|
||
@ MULPOP C 0.00; O -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -112.758924798 2.18D-03 -2.04D-05 5 1 1 0
|
||
Virial theorem: -V/T = 1.993497
|
||
@ MULPOP C 0.00; O -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -112.758925243 1.82D-04 -4.45D-07 5 1 1 0
|
||
Virial theorem: -V/T = 1.993506
|
||
@ MULPOP C 0.00; O -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -112.758925246 3.44D-05 -3.51D-09 5 1 1 0
|
||
Virial theorem: -V/T = 1.993507
|
||
@ MULPOP C 0.00; O -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -112.758925246 4.32D-06 -1.08D-10 5 1 1 0
|
||
Virial theorem: -V/T = 1.993507
|
||
@ MULPOP C 0.00; O -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -112.758925246 6.48D-07 -2.47D-12 5 1 1 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -112.758925246473 6.48D-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 -20.65675048 -11.30350135 -1.60887109 -0.81524765 -0.53749703
|
||
0.19673172 0.23088851 0.40346114 0.56591236 0.69806660
|
||
0.74437944 0.84562493 1.15987416 1.32106964 1.32271573
|
||
1.74220921 1.74397656 1.90469443 2.11441668 2.18485645
|
||
2.23685862 2.54160511 3.44413020 3.69023573 3.80218024
|
||
|
||
2 B1 -0.69952477 0.16046909 0.31056028 0.57107747 0.79511314
|
||
0.98385200 1.60012639 1.87731582 1.94373530 2.16703301
|
||
2.31261836 2.96117146 3.46510262 3.97950641 4.13708227
|
||
4.82015605 5.14450446 5.37238381 6.20753310 6.31408270
|
||
6.50024091
|
||
|
||
3 B2 -0.69952477 0.16046909 0.31056028 0.57107747 0.79511314
|
||
0.98385200 1.60012639 1.87731582 1.94373530 2.16703301
|
||
2.31261836 2.96117146 3.46510262 3.97950641 4.13708227
|
||
4.82015605 5.14450446 5.37238381 6.20753310 6.31408270
|
||
6.50024091
|
||
|
||
4 A2 0.56591236 1.32106964 1.74220921 2.18485645 3.80218024
|
||
3.98630696 4.21983848 5.07037079 6.05840901 6.64530313
|
||
7.45935453 9.27066168 10.93427578 11.84590047 12.30734849
|
||
21.85742891
|
||
|
||
E(LUMO) : 0.16046909 au (symmetry 3)
|
||
- E(HOMO) : -0.53749703 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.69796612 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 2.321 0.892
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -112.758925246473
|
||
@ Nuclear repulsion: 25.263157894737
|
||
@ Electronic energy: -138.022083141210
|
||
|
||
@ Final gradient norm: 0.000000648410
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:38:32 2020
|
||
Host name : nazare050.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 0.0001 1.0027 -0.0180 0.0061 -0.0013 0.0063 0.0061
|
||
2 C :s 0.0004 0.0164 0.5068 -0.4746 0.6142 -0.1396 -0.2773
|
||
3 C :s -0.0006 0.0010 -0.0009 -0.0070 -0.0309 -0.8764 -1.3589
|
||
4 C :s -0.0022 -0.0112 -0.1505 0.0412 0.1257 2.0859 -2.8843
|
||
5 C :s -0.0001 -0.0063 -0.1240 0.1439 0.2472 5.7678 3.2028
|
||
6 C :pz 0.0005 0.0158 0.4412 -0.2870 -0.7213 0.1144 0.2025
|
||
7 C :pz -0.0010 -0.0082 -0.0226 0.0039 0.0000 -0.1480 0.0247
|
||
8 C :pz 0.0009 -0.0067 -0.1580 0.0800 0.1789 2.3404 -2.2783
|
||
9 C :pz -0.0001 -0.0039 -0.1046 0.0889 0.1080 1.7982 -2.0896
|
||
10 C :dxx -0.0000 -0.0012 -0.0049 0.0025 0.0051 0.0125 0.0315
|
||
11 C :dyy -0.0000 -0.0012 -0.0049 0.0025 0.0051 0.0125 0.0315
|
||
12 C :dzz 0.0002 -0.0004 0.0155 -0.0103 -0.0058 0.0259 0.0128
|
||
13 C :dxx 0.0003 0.0007 -0.0033 0.0027 -0.0024 -0.1807 -0.3104
|
||
14 C :dyy 0.0003 0.0007 -0.0033 0.0027 -0.0024 -0.1807 -0.3104
|
||
15 C :dzz -0.0010 -0.0004 -0.0073 0.0005 -0.0070 -0.1505 -0.4354
|
||
16 C :dxx 0.0001 0.0003 -0.0043 -0.0014 -0.0010 -0.5630 -0.9287
|
||
17 C :dyy 0.0001 0.0003 -0.0043 -0.0014 -0.0010 -0.5630 -0.9287
|
||
18 C :dzz 0.0002 0.0004 0.0052 -0.0080 -0.0026 -0.0701 -1.6149
|
||
21 C :fzzz 0.0000 0.0002 0.0031 -0.0018 -0.0012 -0.0022 -0.0189
|
||
22 C :fxxz -0.0003 -0.0003 0.0001 0.0003 -0.0073 -0.1388 0.0888
|
||
23 C :fyyz -0.0003 -0.0003 0.0001 0.0003 -0.0073 -0.1388 0.0888
|
||
24 C :fzzz -0.0003 -0.0003 0.0031 -0.0023 -0.0066 -0.0751 -0.0003
|
||
25 C :g500 -0.0000 -0.0002 -0.0004 0.0001 0.0006 0.0014 0.0103
|
||
26 C :g500 -0.0000 -0.0003 -0.0008 0.0002 0.0012 0.0028 0.0207
|
||
27 C :g500 0.0001 -0.0003 0.0014 -0.0008 0.0006 0.0099 0.0222
|
||
28 C :g500 -0.0000 -0.0002 -0.0004 0.0001 0.0006 0.0014 0.0103
|
||
29 C :g500 0.0001 -0.0003 0.0014 -0.0008 0.0006 0.0099 0.0222
|
||
30 C :g500 0.0001 -0.0001 0.0027 -0.0016 -0.0006 0.0117 0.0011
|
||
31 O :s 1.0020 -0.0005 -0.0110 -0.0016 -0.0009 -0.0370 0.0179
|
||
32 O :s 0.0096 0.0036 0.8156 0.4437 -0.1220 -0.3460 0.1685
|
||
33 O :s 0.0003 -0.0005 0.0075 0.0009 0.0020 0.4730 -0.2389
|
||
34 O :s -0.0017 0.0021 -0.0740 0.0836 0.0203 -0.1294 0.4839
|
||
35 O :s -0.0045 -0.0011 -0.1303 0.1179 -0.0921 -7.1113 6.6821
|
||
36 O :pz -0.0087 -0.0029 -0.3088 0.8175 0.2870 -0.0957 -0.0109
|
||
37 O :pz 0.0055 0.0014 0.0060 0.0034 0.0031 -0.1012 0.2139
|
||
38 O :pz -0.0009 -0.0060 0.0739 -0.1351 -0.0500 0.8594 -1.6808
|
||
39 O :pz 0.0022 0.0005 0.0649 -0.0731 0.0081 1.1660 -1.5513
|
||
40 O :dxx -0.0007 -0.0001 0.0006 0.0027 0.0007 0.0150 -0.0077
|
||
41 O :dyy -0.0007 -0.0001 0.0006 0.0027 0.0007 0.0150 -0.0077
|
||
43 O :dxx 0.0005 -0.0002 -0.0043 0.0035 0.0027 0.0294 -0.0159
|
||
44 O :dyy 0.0005 -0.0002 -0.0043 0.0035 0.0027 0.0294 -0.0159
|
||
45 O :dzz 0.0015 0.0008 0.0105 -0.0136 -0.0077 0.0529 -0.0101
|
||
46 O :dxx 0.0003 0.0000 0.0034 0.0099 0.0080 0.4308 -0.2339
|
||
47 O :dyy 0.0003 0.0000 0.0034 0.0099 0.0080 0.4308 -0.2339
|
||
48 O :dzz 0.0009 0.0012 0.0110 0.0050 0.0028 0.2892 -0.0671
|
||
52 O :fxxz 0.0004 0.0006 -0.0024 0.0074 0.0028 -0.0445 0.1260
|
||
53 O :fyyz 0.0004 0.0006 -0.0024 0.0074 0.0028 -0.0445 0.1260
|
||
54 O :fzzz 0.0003 0.0003 -0.0038 0.0082 0.0044 -0.0367 0.1024
|
||
56 O :g500 -0.0002 0.0000 0.0010 0.0004 -0.0001 0.0119 -0.0071
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 C :s 0.0047 0.0000 -0.0096 0.0005 0.0413 -0.0312 -0.0000
|
||
2 C :s 0.0969 0.0000 -0.0447 -0.0894 0.7726 -0.2168 -0.0000
|
||
3 C :s 0.6626 0.0000 1.4852 -0.2099 -3.8438 0.3499 -0.0000
|
||
4 C :s 8.3123 -0.0000 -2.4524 -3.2598 -2.4780 -17.5113 0.0000
|
||
5 C :s -0.8173 -0.0000 -5.2597 -2.9080 5.4662 -1.6136 0.0000
|
||
6 C :pz 0.0424 -0.0000 0.1675 -0.1270 -0.4128 0.3663 0.0000
|
||
7 C :pz -1.0608 -0.0000 -0.5367 0.8149 0.6082 4.5299 -0.0000
|
||
8 C :pz 10.8577 0.0000 0.7089 -4.2551 -6.9361 -31.0505 0.0000
|
||
9 C :pz -0.1727 0.0000 -2.4377 -1.3920 -1.2906 -1.3119 -0.0000
|
||
10 C :dxx 0.0051 -0.2034 0.0275 -0.0148 0.0704 -0.0162 0.0856
|
||
11 C :dyy 0.0051 0.2034 0.0275 -0.0148 0.0704 -0.0162 -0.0856
|
||
12 C :dzz -0.0112 -0.0000 -0.0924 0.0013 0.0473 0.0305 0.0000
|
||
13 C :dxx -0.0506 1.0529 0.0896 0.0689 -0.7629 0.2006 -0.5053
|
||
14 C :dyy -0.0506 -1.0529 0.0896 0.0689 -0.7629 0.2006 0.5053
|
||
15 C :dzz 0.6697 0.0000 0.4348 -0.0836 -1.2012 -0.9597 -0.0000
|
||
16 C :dxx 0.6510 -0.6498 1.1647 -0.6783 -2.2131 -0.6029 0.3730
|
||
17 C :dyy 0.6510 0.6498 1.1647 -0.6783 -2.2131 -0.6029 -0.3730
|
||
18 C :dzz 1.9290 0.0000 -0.6402 -0.0504 -3.7132 -4.6723 0.0000
|
||
19 C :fxxz -0.0344 0.0007 -0.0120 0.0195 0.0129 0.0940 0.0070
|
||
20 C :fyyz -0.0344 -0.0007 -0.0120 0.0195 0.0129 0.0940 -0.0070
|
||
21 C :fzzz 0.0017 -0.0000 -0.0226 0.0191 -0.0389 0.0001 -0.0000
|
||
22 C :fxxz -0.7353 -0.0165 -0.1597 0.3696 0.3868 2.3255 -0.0218
|
||
23 C :fyyz -0.7353 0.0165 -0.1597 0.3696 0.3868 2.3255 0.0218
|
||
24 C :fzzz -0.5802 -0.0000 -0.3782 0.4300 0.1930 1.7963 -0.0000
|
||
25 C :g500 0.0042 -0.0978 0.0157 -0.0063 0.0177 -0.0034 0.0435
|
||
26 C :g500 0.0085 -0.0000 0.0314 -0.0126 0.0355 -0.0068 0.0000
|
||
27 C :g500 -0.0211 -0.0996 -0.0117 -0.0129 0.0556 0.0455 0.0559
|
||
28 C :g500 0.0042 0.0978 0.0157 -0.0063 0.0177 -0.0034 -0.0435
|
||
29 C :g500 -0.0211 0.0996 -0.0117 -0.0129 0.0556 0.0455 -0.0559
|
||
30 C :g500 -0.0116 -0.0000 -0.0464 0.0054 0.0091 -0.0149 0.0000
|
||
31 O :s 0.0214 -0.0000 0.0413 0.1321 0.0095 -0.0083 -0.0000
|
||
32 O :s 0.0232 -0.0000 -0.1625 0.2411 -0.0269 -0.0479 -0.0000
|
||
33 O :s 0.0420 -0.0000 -0.5008 -1.7558 -0.1467 -0.0271 -0.0000
|
||
34 O :s -2.1248 0.0000 0.7674 -3.0498 1.2073 4.8449 0.0000
|
||
35 O :s -9.5345 -0.0000 7.3580 17.8075 11.3361 24.0365 -0.0000
|
||
36 O :pz -0.2315 -0.0000 0.1001 -0.1532 0.0433 -0.5347 0.0000
|
||
37 O :pz -0.2125 0.0000 0.3987 -0.0977 0.5111 1.0318 0.0000
|
||
38 O :pz 2.5622 -0.0000 -2.4430 0.3084 -3.8686 -8.4804 -0.0000
|
||
39 O :pz 4.8762 0.0000 0.5841 -3.5615 -2.6328 -5.6701 -0.0000
|
||
40 O :dxx -0.0028 -0.0038 -0.0187 -0.0527 -0.0068 -0.0052 -0.0382
|
||
41 O :dyy -0.0028 0.0038 -0.0187 -0.0527 -0.0068 -0.0052 0.0382
|
||
42 O :dzz -0.0209 -0.0000 -0.0139 -0.0524 0.0063 0.0273 0.0000
|
||
43 O :dxx -0.0119 -0.0008 -0.0358 -0.1195 -0.0160 -0.0081 0.1110
|
||
44 O :dyy -0.0119 0.0008 -0.0358 -0.1195 -0.0160 -0.0081 -0.1110
|
||
45 O :dzz 0.0423 0.0000 -0.0255 -0.1664 0.0384 0.0793 -0.0000
|
||
46 O :dxx -0.0274 -0.0139 -0.4088 -1.8098 -0.1952 0.0775 -0.5803
|
||
47 O :dyy -0.0274 0.0139 -0.4088 -1.8098 -0.1952 0.0775 0.5803
|
||
48 O :dzz -0.6503 0.0000 -0.5232 -1.5961 0.0808 0.6328 0.0000
|
||
49 O :fxxz -0.0016 0.0005 0.0109 -0.0024 0.0154 0.0230 -0.0001
|
||
50 O :fyyz -0.0016 -0.0005 0.0109 -0.0024 0.0154 0.0230 0.0001
|
||
52 O :fxxz -0.1267 -0.0015 0.1811 -0.0307 0.3081 0.5572 0.0194
|
||
53 O :fyyz -0.1267 0.0015 0.1811 -0.0307 0.3081 0.5572 -0.0194
|
||
54 O :fzzz -0.0523 0.0000 0.2145 -0.0551 0.2670 0.5221 0.0000
|
||
55 O :g500 0.0023 -0.0010 -0.0064 -0.0195 -0.0039 -0.0058 -0.0061
|
||
56 O :g500 0.0047 -0.0000 -0.0128 -0.0389 -0.0077 -0.0116 0.0000
|
||
57 O :g500 -0.0100 -0.0007 -0.0099 -0.0343 0.0041 0.0183 -0.0108
|
||
58 O :g500 0.0023 0.0010 -0.0064 -0.0195 -0.0039 -0.0058 0.0061
|
||
59 O :g500 -0.0100 0.0007 -0.0099 -0.0343 0.0041 0.0183 0.0108
|
||
60 O :g500 -0.0161 0.0000 -0.0024 -0.0168 0.0091 0.0211 0.0000
|
||
|
||
Orbital 15
|
||
1 C :s -0.0259
|
||
2 C :s -0.4884
|
||
3 C :s 2.3262
|
||
4 C :s 0.1708
|
||
5 C :s -1.3146
|
||
6 C :pz -1.1509
|
||
7 C :pz -0.6025
|
||
8 C :pz 5.3973
|
||
9 C :pz -0.5592
|
||
10 C :dxx 0.0232
|
||
11 C :dyy 0.0232
|
||
12 C :dzz -0.0375
|
||
15 C :dzz 0.8620
|
||
16 C :dxx 0.9735
|
||
17 C :dyy 0.9735
|
||
18 C :dzz -0.2219
|
||
19 C :fxxz -0.0293
|
||
20 C :fyyz -0.0293
|
||
21 C :fzzz -0.0291
|
||
22 C :fxxz -0.5187
|
||
23 C :fyyz -0.5187
|
||
24 C :fzzz -0.7325
|
||
25 C :g500 0.0179
|
||
26 C :g500 0.0359
|
||
28 C :g500 0.0179
|
||
30 C :g500 -0.0539
|
||
32 O :s 0.2870
|
||
33 O :s 0.6962
|
||
34 O :s 1.0514
|
||
35 O :s -4.4011
|
||
36 O :pz -0.4148
|
||
37 O :pz 0.5352
|
||
38 O :pz -2.2029
|
||
39 O :pz 2.8995
|
||
40 O :dxx 0.0206
|
||
41 O :dyy 0.0206
|
||
42 O :dzz -0.0219
|
||
43 O :dxx 0.0413
|
||
44 O :dyy 0.0413
|
||
45 O :dzz 0.1483
|
||
46 O :dxx 0.7837
|
||
47 O :dyy 0.7837
|
||
48 O :dzz -0.5896
|
||
49 O :fxxz 0.0181
|
||
50 O :fyyz 0.0181
|
||
52 O :fxxz 0.2302
|
||
53 O :fyyz 0.2302
|
||
54 O :fzzz 0.3936
|
||
56 O :g500 0.0167
|
||
60 O :g500 -0.0107
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :px 0.5036 -0.4207 0.6352 0.2995 -0.2135 1.1813 0.1538
|
||
2 C :px -0.0106 -0.3515 -0.9927 -0.1931 -0.0877 2.8838 1.2432
|
||
3 C :px -0.0893 1.4789 4.6916 -0.2461 -0.9336 -12.8714 -0.4697
|
||
4 C :px -0.0842 -1.2908 -1.4325 -1.6026 -0.7279 0.9954 1.0503
|
||
5 C :dxz 0.0177 0.0030 -0.0287 -0.0135 -0.3411 -0.0237 -0.0274
|
||
6 C :dxz 0.0236 0.0201 0.1870 -0.2236 1.5787 0.0707 0.7015
|
||
7 C :dxz 0.0244 -0.0860 -0.0058 -0.9259 -2.4562 -0.5915 2.0823
|
||
8 C :fxxx -0.0002 -0.0105 -0.0251 -0.0022 -0.0033 0.0671 0.0203
|
||
9 C :fxyy -0.0002 -0.0105 -0.0251 -0.0022 -0.0033 0.0671 0.0203
|
||
10 C :fxzz 0.0059 -0.0090 -0.0213 -0.0178 -0.0169 0.0550 0.0859
|
||
11 C :fxxx 0.0015 -0.1666 -0.4722 -0.0178 0.0170 1.3623 0.3068
|
||
12 C :fxyy 0.0015 -0.1666 -0.4722 -0.0178 0.0170 1.3623 0.3068
|
||
13 C :fxzz 0.0070 -0.1851 -0.4548 -0.2295 -0.2469 1.2650 1.0358
|
||
14 C :g500 0.0006 -0.0019 -0.0151 0.0020 -0.1580 -0.0114 -0.0081
|
||
15 C :g500 0.0006 -0.0019 -0.0151 0.0020 -0.1580 -0.0114 -0.0081
|
||
16 C :g500 0.0023 -0.0032 -0.0123 -0.0143 -0.1933 -0.0260 0.0654
|
||
17 O :px 0.8026 0.4181 -0.1638 -0.6041 0.3645 0.0524 -0.3121
|
||
18 O :px -0.0126 0.1332 -0.1085 0.9195 -0.7933 -0.1793 -0.5068
|
||
19 O :px 0.0092 -0.4596 0.3813 -3.2413 3.5351 0.8451 0.5141
|
||
20 O :px -0.0430 0.6159 -0.5398 3.2237 1.4333 0.6237 -2.7691
|
||
21 O :dxz -0.0051 0.0007 -0.0026 -0.0112 -0.0089 -0.0164 0.0770
|
||
22 O :dxz -0.0192 0.0092 -0.0265 0.0574 0.0465 0.0126 -0.1650
|
||
23 O :dxz -0.0249 -0.0616 0.0275 -0.5677 -0.5221 -0.2828 2.8289
|
||
24 O :fxxx 0.0002 0.0028 -0.0027 0.0176 -0.0108 -0.0021 -0.0159
|
||
25 O :fxyy 0.0002 0.0028 -0.0027 0.0176 -0.0108 -0.0021 -0.0159
|
||
26 O :fxzz 0.0021 0.0017 -0.0010 0.0120 -0.0114 0.0009 -0.0067
|
||
27 O :fxxx -0.0027 0.0581 -0.0494 0.3907 -0.3329 -0.0758 -0.2296
|
||
28 O :fxyy -0.0027 0.0581 -0.0494 0.3907 -0.3329 -0.0758 -0.2296
|
||
29 O :fxzz 0.0015 0.0675 -0.0598 0.4791 -0.2456 -0.0161 -0.5495
|
||
30 O :g500 0.0001 -0.0000 0.0010 -0.0042 -0.0088 -0.0057 0.0188
|
||
31 O :g500 0.0001 -0.0000 0.0010 -0.0042 -0.0088 -0.0057 0.0188
|
||
32 O :g500 -0.0007 -0.0009 0.0017 -0.0104 -0.0119 -0.0094 0.0475
|
||
|
||
Orbital 8 9 10 11
|
||
1 C :px -0.0000 -0.1959 -0.0230 -0.9726
|
||
2 C :px 0.0000 0.0444 -0.1024 2.6502
|
||
3 C :px 0.0000 0.1162 0.3405 -11.9728
|
||
4 C :px -0.0000 0.0315 0.4439 1.2018
|
||
5 C :dxz -0.0000 0.7264 0.3813 -0.1854
|
||
6 C :dxz 0.0000 -4.4361 -2.2575 1.1645
|
||
7 C :dxz 0.0000 1.3932 0.7280 -0.2834
|
||
8 C :fxxx 0.0235 0.0102 0.0078 0.0955
|
||
9 C :fxyy -0.0704 0.0102 0.0078 0.0955
|
||
10 C :fxzz 0.0000 0.0154 -0.0600 0.1153
|
||
11 C :fxxx -0.2137 0.0630 -0.2480 1.7267
|
||
12 C :fxyy 0.6411 0.0630 -0.2480 1.7267
|
||
13 C :fxzz 0.0000 0.3508 0.6680 1.7344
|
||
14 C :g500 -0.0021 0.3660 0.1900 -0.0888
|
||
15 C :g500 0.0064 0.3660 0.1900 -0.0888
|
||
16 C :g500 -0.0000 0.4224 0.2212 -0.0816
|
||
17 O :px -0.0000 0.5936 -0.2095 -0.0934
|
||
18 O :px 0.0000 3.0535 -2.3127 -0.6233
|
||
19 O :px -0.0000 -11.5829 7.5686 1.9111
|
||
20 O :px 0.0000 0.4465 -1.0931 0.0449
|
||
21 O :dxz 0.0000 0.0086 -0.0284 -0.0040
|
||
22 O :dxz -0.0000 0.0725 0.1469 -0.0061
|
||
23 O :dxz 0.0000 0.0428 -0.4898 0.1479
|
||
24 O :fxxx 0.0005 0.0488 -0.0349 -0.0088
|
||
25 O :fxyy -0.0015 0.0488 -0.0349 -0.0088
|
||
26 O :fxzz 0.0000 0.0395 -0.0302 -0.0074
|
||
27 O :fxxx -0.0076 1.2923 -0.9390 -0.2446
|
||
28 O :fxyy 0.0228 1.2923 -0.9390 -0.2446
|
||
29 O :fxzz 0.0000 1.2749 -1.0240 -0.3208
|
||
30 O :g500 -0.0013 0.0128 0.0104 0.0001
|
||
31 O :g500 0.0040 0.0128 0.0104 0.0001
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :py 0.5036 -0.4207 0.6352 0.2995 -0.2135 1.1813 0.1538
|
||
2 C :py -0.0106 -0.3515 -0.9927 -0.1931 -0.0877 2.8838 1.2432
|
||
3 C :py -0.0893 1.4789 4.6916 -0.2461 -0.9336 -12.8714 -0.4697
|
||
4 C :py -0.0842 -1.2908 -1.4325 -1.6026 -0.7279 0.9954 1.0503
|
||
5 C :dyz 0.0177 0.0030 -0.0287 -0.0135 -0.3411 -0.0237 -0.0274
|
||
6 C :dyz 0.0236 0.0201 0.1870 -0.2236 1.5787 0.0707 0.7015
|
||
7 C :dyz 0.0244 -0.0860 -0.0058 -0.9259 -2.4562 -0.5915 2.0823
|
||
8 C :fxxy -0.0002 -0.0105 -0.0251 -0.0022 -0.0033 0.0671 0.0203
|
||
9 C :fyyy -0.0002 -0.0105 -0.0251 -0.0022 -0.0033 0.0671 0.0203
|
||
10 C :fyzz 0.0059 -0.0090 -0.0213 -0.0178 -0.0169 0.0550 0.0859
|
||
11 C :fxxy 0.0015 -0.1666 -0.4722 -0.0178 0.0170 1.3623 0.3068
|
||
12 C :fyyy 0.0015 -0.1666 -0.4722 -0.0178 0.0170 1.3623 0.3068
|
||
13 C :fyzz 0.0070 -0.1851 -0.4548 -0.2295 -0.2469 1.2650 1.0358
|
||
14 C :g500 0.0006 -0.0019 -0.0151 0.0020 -0.1580 -0.0114 -0.0081
|
||
15 C :g500 0.0006 -0.0019 -0.0151 0.0020 -0.1580 -0.0114 -0.0081
|
||
16 C :g500 0.0023 -0.0032 -0.0123 -0.0143 -0.1933 -0.0260 0.0654
|
||
17 O :py 0.8026 0.4181 -0.1638 -0.6041 0.3645 0.0524 -0.3121
|
||
18 O :py -0.0126 0.1332 -0.1085 0.9195 -0.7933 -0.1793 -0.5068
|
||
19 O :py 0.0092 -0.4596 0.3813 -3.2413 3.5351 0.8451 0.5141
|
||
20 O :py -0.0430 0.6159 -0.5398 3.2237 1.4333 0.6237 -2.7691
|
||
21 O :dyz -0.0051 0.0007 -0.0026 -0.0112 -0.0089 -0.0164 0.0770
|
||
22 O :dyz -0.0192 0.0092 -0.0265 0.0574 0.0465 0.0126 -0.1650
|
||
23 O :dyz -0.0249 -0.0616 0.0275 -0.5677 -0.5221 -0.2828 2.8289
|
||
24 O :fxxy 0.0002 0.0028 -0.0027 0.0176 -0.0108 -0.0021 -0.0159
|
||
25 O :fyyy 0.0002 0.0028 -0.0027 0.0176 -0.0108 -0.0021 -0.0159
|
||
26 O :fyzz 0.0021 0.0017 -0.0010 0.0120 -0.0114 0.0009 -0.0067
|
||
27 O :fxxy -0.0027 0.0581 -0.0494 0.3907 -0.3329 -0.0758 -0.2296
|
||
28 O :fyyy -0.0027 0.0581 -0.0494 0.3907 -0.3329 -0.0758 -0.2296
|
||
29 O :fyzz 0.0015 0.0675 -0.0598 0.4791 -0.2456 -0.0161 -0.5495
|
||
30 O :g500 0.0001 -0.0000 0.0010 -0.0042 -0.0088 -0.0057 0.0188
|
||
31 O :g500 0.0001 -0.0000 0.0010 -0.0042 -0.0088 -0.0057 0.0188
|
||
32 O :g500 -0.0007 -0.0009 0.0017 -0.0104 -0.0119 -0.0094 0.0475
|
||
|
||
Orbital 8 9 10 11
|
||
1 C :py -0.0000 -0.1959 -0.0230 -0.9726
|
||
2 C :py 0.0000 0.0444 -0.1024 2.6502
|
||
3 C :py 0.0000 0.1162 0.3405 -11.9728
|
||
4 C :py -0.0000 0.0315 0.4439 1.2018
|
||
5 C :dyz -0.0000 0.7264 0.3813 -0.1854
|
||
6 C :dyz 0.0000 -4.4361 -2.2575 1.1645
|
||
7 C :dyz 0.0000 1.3932 0.7280 -0.2834
|
||
8 C :fxxy -0.0704 0.0102 0.0078 0.0955
|
||
9 C :fyyy 0.0235 0.0102 0.0078 0.0955
|
||
10 C :fyzz 0.0000 0.0154 -0.0600 0.1153
|
||
11 C :fxxy 0.6411 0.0630 -0.2480 1.7267
|
||
12 C :fyyy -0.2137 0.0630 -0.2480 1.7267
|
||
13 C :fyzz 0.0000 0.3508 0.6680 1.7344
|
||
14 C :g500 0.0064 0.3660 0.1900 -0.0888
|
||
15 C :g500 -0.0021 0.3660 0.1900 -0.0888
|
||
16 C :g500 -0.0000 0.4224 0.2212 -0.0816
|
||
17 O :py -0.0000 0.5936 -0.2095 -0.0934
|
||
18 O :py 0.0000 3.0535 -2.3127 -0.6233
|
||
19 O :py -0.0000 -11.5829 7.5686 1.9111
|
||
20 O :py 0.0000 0.4465 -1.0931 0.0449
|
||
21 O :dyz 0.0000 0.0086 -0.0284 -0.0040
|
||
22 O :dyz -0.0000 0.0725 0.1469 -0.0061
|
||
23 O :dyz 0.0000 0.0428 -0.4898 0.1479
|
||
24 O :fxxy -0.0015 0.0488 -0.0349 -0.0088
|
||
25 O :fyyy 0.0005 0.0488 -0.0349 -0.0088
|
||
26 O :fyzz 0.0000 0.0395 -0.0302 -0.0074
|
||
27 O :fxxy 0.0228 1.2923 -0.9390 -0.2446
|
||
28 O :fyyy -0.0076 1.2923 -0.9390 -0.2446
|
||
29 O :fyzz 0.0000 1.2749 -1.0240 -0.3208
|
||
30 O :g500 0.0040 0.0128 0.0104 0.0001
|
||
31 O :g500 -0.0013 0.0128 0.0104 0.0001
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :dxy -0.4068 -0.1713 1.1594 -0.1201 2.6715 0.1769 -0.3306
|
||
2 C :dxy 2.1057 1.0107 -6.9566 0.7678 -12.2162 -0.4328 2.0721
|
||
3 C :dxy -1.2996 -0.7461 1.1032 0.3642 1.0863 -0.0921 0.1991
|
||
4 C :fxyz 0.0015 -0.0140 -0.0146 -0.0996 0.0378 -0.1221 0.0329
|
||
5 C :fxyz -0.0329 0.0435 0.0724 1.4872 -0.0819 0.3517 0.8884
|
||
6 C :g500 -0.1956 -0.0869 0.5962 -0.0626 1.2813 0.1073 -0.1578
|
||
7 C :g500 -0.1956 -0.0869 0.5962 -0.0626 1.2813 0.1073 -0.1578
|
||
8 C :g500 -0.1991 -0.1119 0.6004 0.0136 1.3197 -0.0210 -0.0239
|
||
9 O :dxy -0.0075 0.0763 0.0175 -0.0092 0.0095 -0.0071 0.0104
|
||
10 O :dxy -0.0016 -0.2219 -0.1083 0.0461 0.0690 -0.7982 0.5119
|
||
11 O :dxy -0.0279 1.1607 0.2417 -1.2014 -0.0043 0.3801 -1.3345
|
||
12 O :fxyz 0.0010 0.0002 0.0029 -0.0194 -0.0012 -0.0381 -0.0940
|
||
13 O :fxyz -0.0030 -0.0387 0.0420 0.1844 -0.0235 0.5512 1.3943
|
||
14 O :g500 -0.0020 0.0123 0.0051 0.0040 0.0075 -0.0266 0.0217
|
||
15 O :g500 -0.0020 0.0123 0.0051 0.0040 0.0075 -0.0266 0.0217
|
||
16 O :g500 -0.0014 0.0216 0.0042 -0.0204 0.0074 -0.0055 -0.0053
|
||
|
||
Orbital 8 9 10
|
||
1 C :dxy -0.0000 -0.2438 -0.3660
|
||
2 C :dxy -0.0000 1.4596 2.7182
|
||
3 C :dxy -0.0000 0.1454 -0.0837
|
||
4 C :fxyz -0.0000 -0.6652 0.9275
|
||
5 C :fxyz 0.0000 1.1015 0.2662
|
||
6 C :g500 -0.2879 -0.2191 -0.3361
|
||
7 C :g500 0.2879 -0.2191 -0.3361
|
||
8 C :g500 -0.0000 0.6484 0.3573
|
||
9 O :dxy -0.0000 -0.0628 -0.1516
|
||
10 O :dxy 0.0000 0.0426 0.1427
|
||
11 O :dxy -0.0000 -0.8016 -0.4231
|
||
12 O :fxyz 0.0000 0.0039 -0.0822
|
||
13 O :fxyz -0.0000 0.7074 0.9317
|
||
14 O :g500 -0.0084 -0.0320 -0.0880
|
||
15 O :g500 0.0084 -0.0320 -0.0880
|
||
16 O :g500 -0.0000 -0.1474 -0.0313
|
||
|
||
Total CPU time used in SIRIUS : 2.42 seconds
|
||
Total wall time used in SIRIUS : 0.92 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:38:32 2020
|
||
Host name : nazare050.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 : -113.1976836264472581
|
||
Iter. 1: Coupled cluster CC2 energy : -113.1974548049334430
|
||
Iter. 2: Coupled cluster CC2 energy : -113.2017985343718181
|
||
Iter. 3: Coupled cluster CC2 energy : -113.2027433815121640
|
||
Iter. 4: Coupled cluster CC2 energy : -113.2026210278973366
|
||
Iter. 5: Coupled cluster CC2 energy : -113.2026080479213448
|
||
Iter. 6: Coupled cluster CC2 energy : -113.2026124755493157
|
||
Iter. 7: Coupled cluster CC2 energy : -113.2026128009452322
|
||
Iter. 8: Coupled cluster CC2 energy : -113.2026126400104857
|
||
Iter. 9: Coupled cluster CC2 energy : -113.2026126406010320
|
||
|
||
CC2 energy converged to within 0.10D-07 is -113.202612640601
|
||
Final 2-norm of the CC vector function: 1.11618197D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.7589252465
|
||
|
||
Total MP2 energy: -113.1976836264
|
||
|
||
Total CC2 energy: -113.2026126406
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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.221
|
||
Start vector guessed from diagonal
|
||
... selected element no.222
|
||
Start vector guessed from diagonal
|
||
... selected element no.307
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4687863871 12.7563264913
|
||
2 0.4908556296 13.3568611296
|
||
3 0.5060965429 13.7715874757
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.733826253519780
|
||
@@ 1 2 -112.711757010965840
|
||
@@ 1 3 -112.696516097720021
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7563 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9040 %
|
||
|
||
Double Excitation Contribution : 4.0960 %
|
||
|
||
||T1||/||T2|| : 4.8388
|
||
|
||
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 | | 0.956239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.065333 |
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.054167 |
|
||
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.041283 |
|
||
| 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | -0.042425 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.068083 |
|
||
| 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | -0.042425 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.068083 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
Printed all single excitations greater than 0.195861
|
||
|
||
Printed all double excitations greater than 0.040477
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8504 %
|
||
|
||
Double Excitation Contribution : 3.1496 %
|
||
|
||
||T1||/||T2|| : 5.5453
|
||
|
||
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 | | -0.610463 |
|
||
| 2 2 | 2 1 | 277 | | 0.309278 |
|
||
| 3 3 | 1 1 | 307 | | 0.610461 |
|
||
| 3 3 | 2 1 | 308 | | -0.309286 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.044264 |
|
||
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.036247 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.044262 |
|
||
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.036248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.196825
|
||
|
||
Printed all double excitations greater than 0.035494
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7716 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8781 %
|
||
|
||
Double Excitation Contribution : 3.1219 %
|
||
|
||
||T1||/||T2|| : 5.5706
|
||
|
||
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 | | 0.956928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.048971 |
|
||
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.074535 |
|
||
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.041906 |
|
||
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.047322 |
|
||
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.047322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
Printed all single excitations greater than 0.196853
|
||
|
||
Printed all double excitations greater than 0.035338
|
||
|
||
--------------------------
|
||
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.221
|
||
Start vector guessed from diagonal
|
||
... selected element no.222
|
||
Start vector guessed from diagonal
|
||
... selected element no.307
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4187776574 11.3955197329
|
||
2 0.4395491894 11.9607418717
|
||
3 0.4515880605 12.2883362200
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.783834983243651
|
||
@@ 1 2 -112.763063451210911
|
||
@@ 1 3 -112.751024580058683
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2186 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3266 % / 0.4548 %
|
||
|
||
||T1||/||T2|| : 11.2686
|
||
|
||
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 | | 0.577175 |
|
||
| 2 2 | 2 1 | 277 | | -0.332280 |
|
||
| 3 3 | 1 1 | 307 | | 0.577171 |
|
||
| 3 3 | 2 1 | 308 | | -0.332280 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.027389 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9422
|
||
|
||
|
||
Printed all single excitations greater than 0.199217
|
||
|
||
|
||
Printed all double excitations greater than 0.017679
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0541 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2819 % / 0.6641 %
|
||
|
||
||T1||/||T2|| : 10.2330
|
||
|
||
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 | | 0.884751 |
|
||
| 1 1 | 2 5 | 222 | | 0.383511 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.027092 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.027092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
|
||
Printed all single excitations greater than 0.199052
|
||
|
||
|
||
Printed all double excitations greater than 0.019452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1229 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2069 % / 0.6703 %
|
||
|
||
||T1||/||T2|| : 10.6305
|
||
|
||
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 | | -0.601438 |
|
||
| 2 2 | 2 1 | 277 | | 0.324802 |
|
||
| 3 3 | 1 1 | 307 | | 0.601470 |
|
||
| 3 3 | 2 1 | 308 | | -0.324821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.033679 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
|
||
Printed all single excitations greater than 0.199121
|
||
|
||
|
||
Printed all double excitations greater than 0.018731
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.126
|
||
Start vector guessed from diagonal
|
||
... selected element no.156
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3650121623 9.9324861901
|
||
2 0.5265247988 14.3274685949
|
||
3 0.5656359340 15.3917367223
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.837600478282837
|
||
@@ 2 2 -112.676087841849039
|
||
@@ 2 3 -112.636976706626228
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9325 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3609 %
|
||
|
||
Double Excitation Contribution : 3.6391 %
|
||
|
||
||T1||/||T2|| : 5.1458
|
||
|
||
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 | | 0.892774 |
|
||
| 2 1 | 2 5 | 126 | | -0.338208 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.047254 |
|
||
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.039621 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.042736 |
|
||
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.038812 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9584
|
||
|
||
Printed all single excitations greater than 0.196327
|
||
|
||
Printed all double excitations greater than 0.038153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3275 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3340 %
|
||
|
||
Double Excitation Contribution : 3.6660 %
|
||
|
||
||T1||/||T2|| : 5.1262
|
||
|
||
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 | | 0.369430 |
|
||
| 2 1 | 2 5 | 126 | | 0.874142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.040572 |
|
||
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.048062 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.058254 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.068683 |
|
||
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.039721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
Printed all single excitations greater than 0.196300
|
||
|
||
Printed all double excitations greater than 0.038294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3917 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2300 %
|
||
|
||
Double Excitation Contribution : 5.7700 %
|
||
|
||
||T1||/||T2|| : 4.0412
|
||
|
||
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 | | -0.851823 |
|
||
| 2 1 | 2 4 | 95 | | 0.346764 |
|
||
| 2 1 | 2 5 | 126 | | -0.235402 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.075855 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.089784 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9566
|
||
|
||
Printed all single excitations greater than 0.194144
|
||
|
||
Printed all double excitations greater than 0.048042
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.126
|
||
Start vector guessed from diagonal
|
||
... selected element no.156
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2761335486 7.5139760843
|
||
2 0.5106020321 13.8941880739
|
||
3 0.5164490371 14.0532931740
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.926479091997123
|
||
@@ 2 2 -112.692010608499459
|
||
@@ 2 3 -112.686163603478647
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5140 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3599 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1628 % / 0.4773 %
|
||
|
||
||T1||/||T2|| : 12.4591
|
||
|
||
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 | | 0.852349 |
|
||
| 2 1 | 2 5 | 126 | | -0.477875 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.016602 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.199359
|
||
|
||
|
||
Printed all double excitations greater than 0.016001
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8942 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8010 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3442 % / 0.8548 %
|
||
|
||
||T1||/||T2|| : 9.0776
|
||
|
||
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 | | 0.485221 |
|
||
| 2 1 | 2 4 | 95 | | -0.226857 |
|
||
| 2 1 | 1 5 | 125 | | 0.397948 |
|
||
| 2 1 | 2 5 | 126 | | 0.705439 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.025557 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
|
||
Printed all single excitations greater than 0.198797
|
||
|
||
|
||
Printed all double excitations greater than 0.021900
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4959 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4063 % / 1.0978 %
|
||
|
||
||T1||/||T2|| : 8.0923
|
||
|
||
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 | | -0.706716 |
|
||
| 2 1 | 2 4 | 95 | | 0.394590 |
|
||
| 2 1 | 1 5 | 125 | | 0.274595 |
|
||
| 2 1 | 2 5 | 126 | | 0.465605 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.026844 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
|
||
Printed all single excitations greater than 0.198490
|
||
|
||
|
||
Printed all double excitations greater than 0.024528
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.126
|
||
Start vector guessed from diagonal
|
||
... selected element no.172
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3650121623 9.9324861901
|
||
2 0.5265247988 14.3274685949
|
||
3 0.5656359340 15.3917367223
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.837600478282837
|
||
@@ 3 2 -112.676087841848954
|
||
@@ 3 3 -112.636976706626214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9325 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3609 %
|
||
|
||
Double Excitation Contribution : 3.6391 %
|
||
|
||
||T1||/||T2|| : 5.1458
|
||
|
||
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 | | 0.892774 |
|
||
| 3 1 | 2 5 | 126 | | -0.338208 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.047254 |
|
||
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.039621 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.042736 |
|
||
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.038812 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9584
|
||
|
||
Printed all single excitations greater than 0.196327
|
||
|
||
Printed all double excitations greater than 0.038153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3275 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3340 %
|
||
|
||
Double Excitation Contribution : 3.6660 %
|
||
|
||
||T1||/||T2|| : 5.1262
|
||
|
||
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 | | 0.369430 |
|
||
| 3 1 | 2 5 | 126 | | 0.874142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.040572 |
|
||
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.048062 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.058254 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.068683 |
|
||
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.039721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
Printed all single excitations greater than 0.196300
|
||
|
||
Printed all double excitations greater than 0.038294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3917 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2300 %
|
||
|
||
Double Excitation Contribution : 5.7700 %
|
||
|
||
||T1||/||T2|| : 4.0412
|
||
|
||
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 | | -0.851823 |
|
||
| 3 1 | 2 4 | 95 | | 0.346764 |
|
||
| 3 1 | 2 5 | 126 | | -0.235402 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.089784 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.075855 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9566
|
||
|
||
Printed all single excitations greater than 0.194144
|
||
|
||
Printed all double excitations greater than 0.048042
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.126
|
||
Start vector guessed from diagonal
|
||
... selected element no.172
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2761335486 7.5139760843
|
||
2 0.5106020321 13.8941880739
|
||
3 0.5164490371 14.0532931740
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.926479091997123
|
||
@@ 3 2 -112.692010608499402
|
||
@@ 3 3 -112.686163603478605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5140 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3599 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1628 % / 0.4773 %
|
||
|
||
||T1||/||T2|| : 12.4591
|
||
|
||
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 | | 0.852349 |
|
||
| 3 1 | 2 5 | 126 | | -0.477875 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.016602 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.199359
|
||
|
||
|
||
Printed all double excitations greater than 0.016001
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8942 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8010 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3442 % / 0.8548 %
|
||
|
||
||T1||/||T2|| : 9.0776
|
||
|
||
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 | | 0.485221 |
|
||
| 3 1 | 2 4 | 95 | | -0.226857 |
|
||
| 3 1 | 1 5 | 125 | | 0.397948 |
|
||
| 3 1 | 2 5 | 126 | | 0.705439 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.025557 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
|
||
Printed all single excitations greater than 0.198797
|
||
|
||
|
||
Printed all double excitations greater than 0.021900
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4959 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4063 % / 1.0978 %
|
||
|
||
||T1||/||T2|| : 8.0923
|
||
|
||
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 | | -0.706716 |
|
||
| 3 1 | 2 4 | 95 | | 0.394590 |
|
||
| 3 1 | 1 5 | 125 | | 0.274595 |
|
||
| 3 1 | 2 5 | 126 | | 0.465605 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.026844 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
|
||
Printed all single excitations greater than 0.198490
|
||
|
||
|
||
Printed all double excitations greater than 0.024528
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 82
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4801126709 13.0645303531
|
||
2 0.4908552644 13.3568511903
|
||
3 0.6888975419 18.7458556927
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.722499969658656
|
||
@@ 4 2 -112.711757376229826
|
||
@@ 4 3 -112.513715098745251
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0645 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8173 %
|
||
|
||
Double Excitation Contribution : 3.1827 %
|
||
|
||
||T1||/||T2|| : 5.5154
|
||
|
||
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 | | -0.604780 |
|
||
| 2 3 | 2 1 | 113 | | 0.314169 |
|
||
| 3 2 | 1 1 | 81 | | 0.604784 |
|
||
| 3 2 | 2 1 | 82 | | -0.314171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.039126 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.039126 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.039126 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.039126 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.196792
|
||
|
||
Printed all double excitations greater than 0.035680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3111 %
|
||
|
||
Double Excitation Contribution : 3.6889 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.608756 |
|
||
| 2 3 | 2 1 | 113 | | -0.308429 |
|
||
| 3 2 | 1 1 | 81 | | 0.608759 |
|
||
| 3 2 | 2 1 | 82 | | -0.308430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.041601 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.041600 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.046681 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.046682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
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 : 18.7459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4178 %
|
||
|
||
Double Excitation Contribution : 4.5822 %
|
||
|
||
||T1||/||T2|| : 4.5633
|
||
|
||
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 | | 0.306053 |
|
||
| 2 3 | 2 1 | 113 | | 0.609139 |
|
||
| 3 2 | 1 1 | 81 | | 0.306065 |
|
||
| 3 2 | 2 1 | 82 | | 0.609162 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.051716 |
|
||
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.047409 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | 0.047409 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.051716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.195364
|
||
|
||
Printed all double excitations greater than 0.042812
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 82
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4515885775 12.2883502865
|
||
2 0.4794860739 13.0474797802
|
||
3 0.6851497384 18.6438727739
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.751024063124717
|
||
@@ 4 2 -112.723126566701310
|
||
@@ 4 3 -112.517462902165235
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1229 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2069 % / 0.6703 %
|
||
|
||
||T1||/||T2|| : 10.6306
|
||
|
||
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 | | 0.601453 |
|
||
| 2 3 | 2 1 | 113 | | -0.324813 |
|
||
| 3 2 | 1 1 | 81 | | 0.601453 |
|
||
| 3 2 | 2 1 | 82 | | -0.324815 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | 0.004008 |
|
||
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.003966 |
|
||
| 4 2 2 1 | 5 1 1 5 | 160 125 | (-) 28184 | -0.004228 |
|
||
| 1 2 3 1 | 40 1 1 3 | 211 63 | (-) 14223 | 0.003938 |
|
||
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005450 |
|
||
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | 0.006361 |
|
||
| 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | 0.004334 |
|
||
| 3 1 1 2 | 1 1 3 1 | 63 156 | (-) 35093 | -0.003938 |
|
||
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | -0.006361 |
|
||
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005450 |
|
||
| 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | -0.004334 |
|
||
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.003966 |
|
||
| 3 1 1 2 | 1 21 5 1 | 125 176 | (-) 39675 | 0.004228 |
|
||
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | 0.004008 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.005335 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.005154 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.004363 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.005620 |
|
||
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.004259 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.004420 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.003967 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.007196 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.005803 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.004138 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.004779 |
|
||
| 4 1 1 1 | 4 27 5 4 | 68 192 | (+) 78266 | -0.004476 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.015590 |
|
||
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.005435 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.010199 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.010676 |
|
||
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.006238 |
|
||
| 4 1 1 1 | 10 28 1 4 | 10 193 | (+) 78350 | 0.005967 |
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.009768 |
|
||
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.006219 |
|
||
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.006382 |
|
||
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.008998 |
|
||
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.007516 |
|
||
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.005611 |
|
||
| 4 1 1 1 | 4 35 2 4 | 20 200 | (-) 79354 | 0.004042 |
|
||
| 4 1 1 1 | 10 37 5 4 | 74 202 | (-) 79692 | -0.003860 |
|
||
| 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | -0.004180 |
|
||
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.004245 |
|
||
| 4 1 1 1 | 7 45 3 5 | 39 265 | (-) 88603 | -0.003818 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.007196 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.005803 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.004138 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.004779 |
|
||
| 4 1 1 1 | 7 46 1 5 | 7 266 | (+) 88713 | -0.004476 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.015591 |
|
||
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.005435 |
|
||
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.010676 |
|
||
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.004613 |
|
||
| 4 1 1 1 | 4 48 4 5 | 52 268 | (-) 89042 | 0.004710 |
|
||
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.004174 |
|
||
| 4 1 1 1 | 9 48 4 5 | 57 268 | (-) 89047 | -0.003942 |
|
||
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.010199 |
|
||
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.006239 |
|
||
| 4 1 1 1 | 6 53 5 5 | 70 273 | (-) 89770 | 0.004043 |
|
||
| 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | -0.004178 |
|
||
| 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | -0.004179 |
|
||
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.004245 |
|
||
| 3 1 2 1 | 20 26 1 4 | 100 191 | (-) 78156 | -0.003818 |
|
||
| 3 1 2 1 | 10 44 1 4 | 90 209 | (-) 80702 | 0.003925 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.005334 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.005153 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.004363 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.005620 |
|
||
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.004259 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.018088 |
|
||
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.004977 |
|
||
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.013115 |
|
||
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.004697 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.008997 |
|
||
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.007516 |
|
||
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.005611 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.018087 |
|
||
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.004977 |
|
||
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.013116 |
|
||
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.004697 |
|
||
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.004613 |
|
||
| 2 1 3 1 | 2 29 1 4 | 113 194 | (-) 78595 | 0.004710 |
|
||
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.004174 |
|
||
| 2 1 3 1 | 7 29 1 4 | 118 194 | (-) 78600 | -0.003942 |
|
||
| 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | -0.004178 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.004420 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.003967 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.009768 |
|
||
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.006219 |
|
||
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.006382 |
|
||
| 2 1 3 1 | 13 55 1 5 | 124 275 | (-) 90108 | -0.003860 |
|
||
| 2 2 3 2 | 29 7 1 1 | 140 282 | (+) 91118 | -0.005967 |
|
||
| 2 2 3 2 | 29 7 1 1 | 140 282 | (-) 91118 | 0.003925 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.199121
|
||
|
||
|
||
Printed all double excitations greater than 0.003746
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8992 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2412 % / 0.8596 %
|
||
|
||
||T1||/||T2|| : 9.4784
|
||
|
||
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 | | -0.611786 |
|
||
| 2 3 | 2 1 | 113 | | 0.316188 |
|
||
| 3 2 | 1 1 | 81 | | 0.611799 |
|
||
| 3 2 | 2 1 | 82 | | -0.316193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.022329 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.022331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.198896
|
||
|
||
|
||
Printed all double excitations greater than 0.020984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6439 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5346 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3975 % / 1.0679 %
|
||
|
||
||T1||/||T2|| : 8.2001
|
||
|
||
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 | | 0.322719 |
|
||
| 2 3 | 2 1 | 113 | | 0.613081 |
|
||
| 3 2 | 1 1 | 81 | | 0.322753 |
|
||
| 3 2 | 2 1 | 82 | | 0.613129 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.025289 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.025284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.198529
|
||
|
||
|
||
Printed all double excitations greater than 0.024210
|
||
|
||
|
||
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 : -113.2026126406010320
|
||
Iter. 1: Coupled cluster CCSD energy : -113.1957904220040660
|
||
Iter. 2: Coupled cluster CCSD energy : -113.2027729181645128
|
||
Iter. 3: Coupled cluster CCSD energy : -113.2038275259804578
|
||
Iter. 4: Coupled cluster CCSD energy : -113.2037952039690794
|
||
Iter. 5: Coupled cluster CCSD energy : -113.2038139471402474
|
||
Iter. 6: Coupled cluster CCSD energy : -113.2038083306128726
|
||
Iter. 7: Coupled cluster CCSD energy : -113.2038071879146202
|
||
Iter. 8: Coupled cluster CCSD energy : -113.2038066771913378
|
||
Iter. 9: Coupled cluster CCSD energy : -113.2038065380355363
|
||
Iter. 10: Coupled cluster CCSD energy : -113.2038065156138771
|
||
Iter. 11: Coupled cluster CCSD energy : -113.2038064994363964
|
||
Iter. 12: Coupled cluster CCSD energy : -113.2038064972574887
|
||
|
||
CCSD energy converged to within 0.10D-07 is -113.203806497257
|
||
Final 2-norm of the CC vector function: 6.95210722D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.7589252465
|
||
|
||
Total RSTAR energy: -113.2026126406
|
||
|
||
Total CCSD energy: -113.2038064973
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.4684898584 12.7482575357
|
||
2 0.4774333463 12.9916222216
|
||
3 0.5038747590 13.7111296613
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.735316638846982
|
||
@@ 1 2 -112.726373150928282
|
||
@@ 1 3 -112.699931738240508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7483 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2025 %
|
||
|
||
Double Excitation Contribution : 5.7975 %
|
||
|
||
||T1||/||T2|| : 4.0310
|
||
|
||
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 | | 0.947849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.065652 |
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.063105 |
|
||
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.051620 |
|
||
| 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | -0.051120 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.080743 |
|
||
| 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | -0.051120 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.080743 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9631
|
||
|
||
Printed all single excitations greater than 0.194116
|
||
|
||
Printed all double excitations greater than 0.048156
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9916 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6152 %
|
||
|
||
Double Excitation Contribution : 5.3848 %
|
||
|
||
||T1||/||T2|| : 4.1918
|
||
|
||
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 | | -0.596906 |
|
||
| 2 2 | 2 1 | 277 | | 0.315876 |
|
||
| 3 3 | 1 1 | 307 | | 0.596906 |
|
||
| 3 3 | 2 1 | 308 | | -0.315876 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.052219 |
|
||
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.055325 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.052219 |
|
||
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.055325 |
|
||
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.053476 |
|
||
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.053476 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
Printed all single excitations greater than 0.194541
|
||
|
||
Printed all double excitations greater than 0.046410
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1928 %
|
||
|
||
Double Excitation Contribution : 4.8072 %
|
||
|
||
||T1||/||T2|| : 4.4500
|
||
|
||
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 | | 0.948932 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.058633 |
|
||
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.086414 |
|
||
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.065366 |
|
||
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.054212 |
|
||
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.054212 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
Printed all single excitations greater than 0.195134
|
||
|
||
Printed all double excitations greater than 0.043851
|
||
|
||
--------------------------
|
||
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 0.4087236629 11.1219366268
|
||
2 0.4396703427 11.9640386215
|
||
3 0.4429815287 12.0541405752
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.795082834361722
|
||
@@ 1 2 -112.764136154536331
|
||
@@ 1 3 -112.760824968563028
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1219 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0802 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3378 % / 0.5820 %
|
||
|
||
||T1||/||T2|| : 10.3786
|
||
|
||
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 | | 0.578279 |
|
||
| 2 2 | 2 1 | 277 | | -0.333927 |
|
||
| 3 3 | 1 1 | 307 | | 0.578279 |
|
||
| 3 3 | 2 1 | 308 | | -0.333927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.027222 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9448
|
||
|
||
|
||
Printed all single excitations greater than 0.199078
|
||
|
||
|
||
Printed all double excitations greater than 0.019182
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7606 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2515 % / 0.9879 %
|
||
|
||
||T1||/||T2|| : 8.9265
|
||
|
||
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 | | 0.886290 |
|
||
| 1 1 | 2 5 | 222 | | 0.384751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.033508 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.033508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
|
||
Printed all single excitations greater than 0.198757
|
||
|
||
|
||
Printed all double excitations greater than 0.022266
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9505 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1686 % / 0.8810 %
|
||
|
||
||T1||/||T2|| : 9.7099
|
||
|
||
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 | | -0.597756 |
|
||
| 2 2 | 2 1 | 277 | | 0.328143 |
|
||
| 3 3 | 1 1 | 307 | | 0.597756 |
|
||
| 3 3 | 2 1 | 308 | | -0.328143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.035993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9650
|
||
|
||
|
||
Printed all single excitations greater than 0.198948
|
||
|
||
|
||
Printed all double excitations greater than 0.020489
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3623452692 9.8599163374
|
||
2 0.5260112844 14.3134951588
|
||
3 0.5683485700 15.4655513043
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.841461228037204
|
||
@@ 2 2 -112.677795212850896
|
||
@@ 2 3 -112.635457927225701
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7090 %
|
||
|
||
Double Excitation Contribution : 5.2910 %
|
||
|
||
||T1||/||T2|| : 4.2308
|
||
|
||
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 | | 0.886493 |
|
||
| 2 1 | 2 5 | 126 | | -0.337234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.072644 |
|
||
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.051737 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.049131 |
|
||
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.048170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
Printed all single excitations greater than 0.194637
|
||
|
||
Printed all double excitations greater than 0.046005
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8941 %
|
||
|
||
Double Excitation Contribution : 5.1059 %
|
||
|
||
||T1||/||T2|| : 4.3111
|
||
|
||
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 | | 0.356984 |
|
||
| 2 1 | 2 5 | 126 | | 0.869540 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.045697 |
|
||
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.059792 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.057756 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.086698 |
|
||
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.055921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9504
|
||
|
||
Printed all single excitations greater than 0.194827
|
||
|
||
Printed all double excitations greater than 0.045192
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5124 %
|
||
|
||
Double Excitation Contribution : 7.4876 %
|
||
|
||
||T1||/||T2|| : 3.5150
|
||
|
||
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 | | -0.832782 |
|
||
| 2 1 | 2 4 | 95 | | 0.362295 |
|
||
| 2 1 | 2 5 | 126 | | -0.233527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.063659 |
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.076641 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.086593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9470
|
||
|
||
Printed all single excitations greater than 0.192367
|
||
|
||
Printed all double excitations greater than 0.054727
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2746887825 7.4746619977
|
||
2 0.5100792094 13.8799613455
|
||
3 0.5173564375 14.0779847949
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.929117714796632
|
||
@@ 2 2 -112.693727287819101
|
||
@@ 2 3 -112.686450059737453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1251 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1465 % / 0.7284 %
|
||
|
||
||T1||/||T2|| : 10.6441
|
||
|
||
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 | | 0.849820 |
|
||
| 2 1 | 2 5 | 126 | | -0.479511 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.023050 |
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.020778 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.019801 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.018965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.199123
|
||
|
||
|
||
Printed all double excitations greater than 0.018707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5902 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2406 % / 1.1692 %
|
||
|
||
||T1||/||T2|| : 8.3624
|
||
|
||
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 | | 0.214738 |
|
||
| 2 1 | 1 5 | 125 | | 0.470141 |
|
||
| 2 1 | 2 5 | 126 | | 0.819555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.039776 |
|
||
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.028619 |
|
||
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.029552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
|
||
Printed all single excitations greater than 0.198585
|
||
|
||
|
||
Printed all double excitations greater than 0.023747
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2812 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3265 % / 1.3923 %
|
||
|
||
||T1||/||T2|| : 7.5618
|
||
|
||
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 | | -0.823682 |
|
||
| 2 1 | 2 4 | 95 | | 0.451026 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.031873 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.026444 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9400
|
||
|
||
|
||
Printed all single excitations greater than 0.198274
|
||
|
||
|
||
Printed all double excitations greater than 0.026221
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3623452692 9.8599163374
|
||
2 0.5260112844 14.3134951588
|
||
3 0.5683485700 15.4655513043
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.841461228037218
|
||
@@ 3 2 -112.677795212851294
|
||
@@ 3 3 -112.635457927225730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7090 %
|
||
|
||
Double Excitation Contribution : 5.2910 %
|
||
|
||
||T1||/||T2|| : 4.2308
|
||
|
||
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 | | 0.886493 |
|
||
| 3 1 | 2 5 | 126 | | -0.337234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.072644 |
|
||
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.051737 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.049131 |
|
||
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.048170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
Printed all single excitations greater than 0.194637
|
||
|
||
Printed all double excitations greater than 0.046005
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8941 %
|
||
|
||
Double Excitation Contribution : 5.1059 %
|
||
|
||
||T1||/||T2|| : 4.3111
|
||
|
||
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 | | 0.356984 |
|
||
| 3 1 | 2 5 | 126 | | 0.869540 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.045697 |
|
||
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.059792 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.057756 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.086698 |
|
||
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.055921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9504
|
||
|
||
Printed all single excitations greater than 0.194827
|
||
|
||
Printed all double excitations greater than 0.045192
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5124 %
|
||
|
||
Double Excitation Contribution : 7.4876 %
|
||
|
||
||T1||/||T2|| : 3.5150
|
||
|
||
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 | | -0.832782 |
|
||
| 3 1 | 2 4 | 95 | | 0.362295 |
|
||
| 3 1 | 2 5 | 126 | | -0.233527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.086593 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.076641 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.063659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9470
|
||
|
||
Printed all single excitations greater than 0.192367
|
||
|
||
Printed all double excitations greater than 0.054727
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2746887825 7.4746619977
|
||
2 0.5100792094 13.8799613455
|
||
3 0.5173564375 14.0779847949
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.929117714796647
|
||
@@ 3 2 -112.693727287819456
|
||
@@ 3 3 -112.686450059737496
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1251 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1465 % / 0.7284 %
|
||
|
||
||T1||/||T2|| : 10.6441
|
||
|
||
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 | | 0.849820 |
|
||
| 3 1 | 2 5 | 126 | | -0.479511 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.023050 |
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.020778 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.019801 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.018965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.199123
|
||
|
||
|
||
Printed all double excitations greater than 0.018707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5902 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2406 % / 1.1692 %
|
||
|
||
||T1||/||T2|| : 8.3624
|
||
|
||
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 | | 0.214738 |
|
||
| 3 1 | 1 5 | 125 | | 0.470141 |
|
||
| 3 1 | 2 5 | 126 | | 0.819555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.039776 |
|
||
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.028619 |
|
||
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.029552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
|
||
Printed all single excitations greater than 0.198585
|
||
|
||
|
||
Printed all double excitations greater than 0.023747
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2812 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3265 % / 1.3923 %
|
||
|
||
||T1||/||T2|| : 7.5618
|
||
|
||
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 | | -0.823682 |
|
||
| 3 1 | 2 4 | 95 | | 0.451026 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.026444 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.031873 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9400
|
||
|
||
|
||
Printed all single excitations greater than 0.198274
|
||
|
||
|
||
Printed all double excitations greater than 0.026221
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4723389141 12.8529956676
|
||
2 0.4774338399 12.9916356519
|
||
3 0.6853851354 18.6502782503
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.731467583203681
|
||
@@ 4 2 -112.726372657374625
|
||
@@ 4 3 -112.518421361888471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8530 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7992 %
|
||
|
||
Double Excitation Contribution : 4.2008 %
|
||
|
||
||T1||/||T2|| : 4.7755
|
||
|
||
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 | | -0.597290 |
|
||
| 2 3 | 2 1 | 113 | | 0.318685 |
|
||
| 3 2 | 1 1 | 81 | | 0.597290 |
|
||
| 3 2 | 2 1 | 82 | | -0.318685 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.043565 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.043565 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.043565 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.043565 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9614
|
||
|
||
Printed all single excitations greater than 0.195754
|
||
|
||
Printed all double excitations greater than 0.040992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9916 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6092 %
|
||
|
||
Double Excitation Contribution : 6.3908 %
|
||
|
||
||T1||/||T2|| : 3.8272
|
||
|
||
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 | | 0.593701 |
|
||
| 2 3 | 2 1 | 113 | | -0.314235 |
|
||
| 3 2 | 1 1 | 81 | | 0.593701 |
|
||
| 3 2 | 2 1 | 82 | | -0.314235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.079234 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.053185 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.053185 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.055994 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.055994 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.193504
|
||
|
||
Printed all double excitations greater than 0.050560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6503 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1419 %
|
||
|
||
Double Excitation Contribution : 5.8581 %
|
||
|
||
||T1||/||T2|| : 4.0088
|
||
|
||
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 | | 0.316691 |
|
||
| 2 3 | 2 1 | 113 | | 0.596374 |
|
||
| 3 2 | 1 1 | 81 | | 0.316688 |
|
||
| 3 2 | 2 1 | 82 | | 0.596369 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.067747 |
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.052213 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.052214 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
Printed all single excitations greater than 0.194054
|
||
|
||
Printed all double excitations greater than 0.048407
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4429801818 12.0541039235
|
||
2 0.4662168012 12.6864045030
|
||
3 0.6816843105 18.5495736816
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.760826315490121
|
||
@@ 4 2 -112.737589696042335
|
||
@@ 4 3 -112.522122186805305
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9504 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1685 % / 0.8810 %
|
||
|
||
||T1||/||T2|| : 9.7096
|
||
|
||
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 | | 0.597745 |
|
||
| 2 3 | 2 1 | 113 | | -0.328167 |
|
||
| 3 2 | 1 1 | 81 | | 0.597745 |
|
||
| 3 2 | 2 1 | 82 | | -0.328167 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.020877 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.020877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
|
||
Printed all single excitations greater than 0.198948
|
||
|
||
|
||
Printed all double excitations greater than 0.020490
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2773 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1905 % / 1.5322 %
|
||
|
||
||T1||/||T2|| : 7.5531
|
||
|
||
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 | | -0.604987 |
|
||
| 2 3 | 2 1 | 113 | | 0.321866 |
|
||
| 3 2 | 1 1 | 81 | | 0.604987 |
|
||
| 3 2 | 2 1 | 82 | | -0.321866 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.040542 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.027327 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.027327 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.027200 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.027200 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
|
||
Printed all single excitations greater than 0.198270
|
||
|
||
|
||
Printed all double excitations greater than 0.026250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5496 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2845 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2918 % / 1.4237 %
|
||
|
||
||T1||/||T2|| : 7.5692
|
||
|
||
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 | | 0.327168 |
|
||
| 2 3 | 2 1 | 113 | | 0.609430 |
|
||
| 3 2 | 1 1 | 81 | | 0.327185 |
|
||
| 3 2 | 2 1 | 82 | | 0.609464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.029299 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.029299 |
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.026531 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.026529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198277
|
||
|
||
|
||
Printed all double excitations greater than 0.026195
|
||
|
||
|
||
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 : -113.2038064972574887
|
||
Iter. 1: Coupled cluster CC3 energy : -113.2208524530015126
|
||
Iter. 2: Coupled cluster CC3 energy : -113.2201809493372480
|
||
Iter. 3: Coupled cluster CC3 energy : -113.2206346219384443
|
||
Iter. 4: Coupled cluster CC3 energy : -113.2207541620354334
|
||
Iter. 5: Coupled cluster CC3 energy : -113.2207392692212125
|
||
Iter. 6: Coupled cluster CC3 energy : -113.2207416730672378
|
||
Iter. 7: Coupled cluster CC3 energy : -113.2207420248029166
|
||
Iter. 8: Coupled cluster CC3 energy : -113.2207420149641308
|
||
|
||
CC3 energy converged to within 0.10D-07 is -113.220742014964
|
||
Final 2-norm of the CC vector function: 3.10736709D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.7589252465
|
||
|
||
Total RSTAR energy: -113.2038064973
|
||
|
||
Total CC3 energy: -113.2207420150
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.503875
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4608981099 12.5416755503
|
||
2 0.4749231861 12.9233172883
|
||
3 0.4978655731 13.5476113952
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.759843905059597
|
||
@@ 1 2 -112.745818828823317
|
||
@@ 1 3 -112.722876441840540
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6660 %
|
||
|
||
Double Excitation Contribution : 7.3340 %
|
||
|
||
||T1||/||T2|| : 3.5546
|
||
|
||
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 | | 0.941760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.077318 |
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.068028 |
|
||
| 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | -0.058721 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.093707 |
|
||
| 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | -0.058721 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.093707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
Printed all single excitations greater than 0.192526
|
||
|
||
Printed all double excitations greater than 0.054163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2099 %
|
||
|
||
Double Excitation Contribution : 6.7901 %
|
||
|
||
||T1||/||T2|| : 3.7050
|
||
|
||
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 | | -0.593897 |
|
||
| 2 2 | 2 1 | 277 | | 0.310237 |
|
||
| 3 3 | 1 1 | 307 | | 0.593897 |
|
||
| 3 3 | 2 1 | 308 | | -0.310237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.059533 |
|
||
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.061752 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.059533 |
|
||
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.061752 |
|
||
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.065703 |
|
||
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.065703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.193091
|
||
|
||
Printed all double excitations greater than 0.052116
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5476 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1083 %
|
||
|
||
Double Excitation Contribution : 5.8917 %
|
||
|
||
||T1||/||T2|| : 3.9966
|
||
|
||
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 | | 0.946302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.064861 |
|
||
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.093045 |
|
||
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.066925 |
|
||
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.063688 |
|
||
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.063688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
Printed all single excitations greater than 0.194019
|
||
|
||
Printed all double excitations greater than 0.048546
|
||
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= 0.497866
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.460916 12.542153
|
||
2 0.474937 12.923684
|
||
3 0.497878 13.547947
|
||
|
||
Converged root to diff. -0.000012 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -112.722864107463863
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6660 %
|
||
|
||
Double Excitation Contribution : 7.3340 %
|
||
|
||
||T1||/||T2|| : 3.5546
|
||
|
||
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 | | 0.941762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.077318 |
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.068030 |
|
||
| 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | -0.058721 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.093706 |
|
||
| 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | -0.058721 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.093706 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
Printed all single excitations greater than 0.192526
|
||
|
||
Printed all double excitations greater than 0.054163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2119 %
|
||
|
||
Double Excitation Contribution : 6.7881 %
|
||
|
||
||T1||/||T2|| : 3.7056
|
||
|
||
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 | | -0.593902 |
|
||
| 2 2 | 2 1 | 277 | | 0.310247 |
|
||
| 3 3 | 1 1 | 307 | | 0.593902 |
|
||
| 3 3 | 2 1 | 308 | | -0.310247 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.059521 |
|
||
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.061744 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.059521 |
|
||
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.061744 |
|
||
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.065694 |
|
||
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.065694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.193093
|
||
|
||
Printed all double excitations greater than 0.052108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1083 %
|
||
|
||
Double Excitation Contribution : 5.8917 %
|
||
|
||
||T1||/||T2|| : 3.9966
|
||
|
||
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 | | 0.946301 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.064861 |
|
||
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.093045 |
|
||
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.066925 |
|
||
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.063688 |
|
||
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.063688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
Printed all single excitations greater than 0.194019
|
||
|
||
Printed all double excitations greater than 0.048546
|
||
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= 0.474937
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.461014 12.544835
|
||
2 0.474985 12.924987
|
||
|
||
Converged root to diff. -0.000048 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -112.745757469110103
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6823 %
|
||
|
||
Double Excitation Contribution : 7.3177 %
|
||
|
||
||T1||/||T2|| : 3.5589
|
||
|
||
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 | | 0.941837 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.077146 |
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.067950 |
|
||
| 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | -0.058665 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.093576 |
|
||
| 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | -0.058665 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.093576 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
Printed all single excitations greater than 0.192543
|
||
|
||
Printed all double excitations greater than 0.054103
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9250 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2242 %
|
||
|
||
Double Excitation Contribution : 6.7758 %
|
||
|
||
||T1||/||T2|| : 3.7092
|
||
|
||
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 | | -0.593934 |
|
||
| 2 2 | 2 1 | 277 | | 0.310293 |
|
||
| 3 3 | 1 1 | 307 | | 0.593934 |
|
||
| 3 3 | 2 1 | 308 | | -0.310293 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.059447 |
|
||
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.061680 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.059447 |
|
||
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.061680 |
|
||
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.065606 |
|
||
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.065606 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
Printed all single excitations greater than 0.193105
|
||
|
||
Printed all double excitations greater than 0.052061
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.461014
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.461069 12.546324
|
||
|
||
Converged root to diff. -0.000055 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -112.759673074311507
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5463 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6912 %
|
||
|
||
Double Excitation Contribution : 7.3088 %
|
||
|
||
||T1||/||T2|| : 3.5612
|
||
|
||
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 | | 0.941872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.077068 |
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.067915 |
|
||
| 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | -0.058625 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.093506 |
|
||
| 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | -0.058625 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.093506 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
Printed all single excitations greater than 0.192553
|
||
|
||
Printed all double excitations greater than 0.054070
|
||
|
||
--------------------------
|
||
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= 0.442982
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4102337444 11.1630280346
|
||
2 0.4332223542 11.7885799281
|
||
3 0.4434317622 12.0663920519
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.810508270570480
|
||
@@ 1 2 -112.787519660777505
|
||
@@ 1 3 -112.777310252773049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8726 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4307 % / 0.6967 %
|
||
|
||
||T1||/||T2|| : 9.3648
|
||
|
||
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 | | 0.576029 |
|
||
| 2 2 | 2 1 | 277 | | -0.329854 |
|
||
| 3 3 | 1 1 | 307 | | 0.576029 |
|
||
| 3 3 | 2 1 | 308 | | -0.329854 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.032782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9393
|
||
|
||
|
||
Printed all single excitations greater than 0.198869
|
||
|
||
|
||
Printed all double excitations greater than 0.021236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7886 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4378 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3253 % / 1.2368 %
|
||
|
||
||T1||/||T2|| : 7.9381
|
||
|
||
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 | | 0.887873 |
|
||
| 1 1 | 2 5 | 222 | | 0.359672 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.038462 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.038462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
|
||
Printed all single excitations greater than 0.198432
|
||
|
||
|
||
Printed all double excitations greater than 0.024997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0664 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7131 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1983 % / 1.0886 %
|
||
|
||
||T1||/||T2|| : 8.7582
|
||
|
||
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 | | -0.598864 |
|
||
| 2 2 | 2 1 | 277 | | 0.324437 |
|
||
| 3 3 | 1 1 | 307 | | 0.598864 |
|
||
| 3 3 | 2 1 | 308 | | -0.324437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.043096 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
|
||
Printed all single excitations greater than 0.198709
|
||
|
||
|
||
Printed all double excitations greater than 0.022688
|
||
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= 0.443432
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.410234 11.163038
|
||
2 0.433222 11.788558
|
||
3 0.443432 12.066399
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -112.777309994773930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8726 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4307 % / 0.6967 %
|
||
|
||
||T1||/||T2|| : 9.3648
|
||
|
||
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 | | 0.576028 |
|
||
| 2 2 | 2 1 | 277 | | -0.329854 |
|
||
| 3 3 | 1 1 | 307 | | 0.576028 |
|
||
| 3 3 | 2 1 | 308 | | -0.329854 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.032782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9393
|
||
|
||
|
||
Printed all single excitations greater than 0.198869
|
||
|
||
|
||
Printed all double excitations greater than 0.021236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7886 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4378 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3253 % / 1.2368 %
|
||
|
||
||T1||/||T2|| : 7.9381
|
||
|
||
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 | | 0.887872 |
|
||
| 1 1 | 2 5 | 222 | | 0.359670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.038461 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.038461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
|
||
Printed all single excitations greater than 0.198432
|
||
|
||
|
||
Printed all double excitations greater than 0.024997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0664 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7131 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1983 % / 1.0886 %
|
||
|
||
||T1||/||T2|| : 8.7582
|
||
|
||
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 | | -0.598864 |
|
||
| 2 2 | 2 1 | 277 | | 0.324437 |
|
||
| 3 3 | 1 1 | 307 | | 0.598864 |
|
||
| 3 3 | 2 1 | 308 | | -0.324437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.043096 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
|
||
Printed all single excitations greater than 0.198709
|
||
|
||
|
||
Printed all double excitations greater than 0.022688
|
||
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= 0.433222
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.410226 11.162822
|
||
2 0.433240 11.789054
|
||
|
||
Converged root to diff. -0.000018 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -112.787502252642440
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8726 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4308 % / 0.6966 %
|
||
|
||
||T1||/||T2|| : 9.3650
|
||
|
||
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 | | 0.576048 |
|
||
| 2 2 | 2 1 | 277 | | -0.329857 |
|
||
| 3 3 | 1 1 | 307 | | 0.576048 |
|
||
| 3 3 | 2 1 | 308 | | -0.329857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.032783 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9393
|
||
|
||
|
||
Printed all single excitations greater than 0.198869
|
||
|
||
|
||
Printed all double excitations greater than 0.021235
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7891 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4378 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3253 % / 1.2369 %
|
||
|
||
||T1||/||T2|| : 7.9380
|
||
|
||
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 | | 0.887900 |
|
||
| 1 1 | 2 5 | 222 | | 0.359706 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.038465 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.038465 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
|
||
Printed all single excitations greater than 0.198432
|
||
|
||
|
||
Printed all double excitations greater than 0.024998
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.410226
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.410250 11.163472
|
||
|
||
Converged root to diff. -0.000024 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -112.810491940781915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1635 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8746 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4297 % / 0.6957 %
|
||
|
||
||T1||/||T2|| : 9.3733
|
||
|
||
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 | | 0.576058 |
|
||
| 2 2 | 2 1 | 277 | | -0.329871 |
|
||
| 3 3 | 1 1 | 307 | | 0.576058 |
|
||
| 3 3 | 2 1 | 308 | | -0.329871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.032719 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9394
|
||
|
||
|
||
Printed all single excitations greater than 0.198871
|
||
|
||
|
||
Printed all double excitations greater than 0.021217
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.568349
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3580480588 9.7429832924
|
||
2 0.5196084201 14.1392643592
|
||
3 0.5627477108 15.3131441729
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.862693956209242
|
||
@@ 2 2 -112.701133594823148
|
||
@@ 2 3 -112.657994304127271
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3246 %
|
||
|
||
Double Excitation Contribution : 6.6754 %
|
||
|
||
||T1||/||T2|| : 3.7390
|
||
|
||
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 | | 0.885554 |
|
||
| 2 1 | 2 5 | 126 | | -0.323738 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.086513 |
|
||
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.061868 |
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.053148 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.058115 |
|
||
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.052772 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
Printed all single excitations greater than 0.193209
|
||
|
||
Printed all double excitations greater than 0.051674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1393 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4331 %
|
||
|
||
Double Excitation Contribution : 6.5669 %
|
||
|
||
||T1||/||T2|| : 3.7720
|
||
|
||
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 | | 0.342171 |
|
||
| 2 1 | 2 5 | 126 | | 0.866872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.054235 |
|
||
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.068550 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.070237 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.099991 |
|
||
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.058559 |
|
||
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.051524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9472
|
||
|
||
Printed all single excitations greater than 0.193322
|
||
|
||
Printed all double excitations greater than 0.051252
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3131 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5231 %
|
||
|
||
Double Excitation Contribution : 11.4769 %
|
||
|
||
||T1||/||T2|| : 2.7773
|
||
|
||
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 | | -0.810488 |
|
||
| 2 1 | 2 4 | 95 | | 0.360631 |
|
||
| 2 1 | 2 5 | 126 | | -0.232634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.085752 |
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.104195 |
|
||
| 2 1 1 1 | 15 23 5 4 | 139 188 | 42401 | 0.071007 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.112446 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9365
|
||
|
||
Printed all single excitations greater than 0.188173
|
||
|
||
Printed all double excitations greater than 0.067755
|
||
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= 0.562748
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.358064 9.743429
|
||
2 0.519625 14.139705
|
||
3 0.562761 15.313517
|
||
|
||
Converged root to diff. -0.000014 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -112.657980610042742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3248 %
|
||
|
||
Double Excitation Contribution : 6.6752 %
|
||
|
||
||T1||/||T2|| : 3.7391
|
||
|
||
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 | | 0.885544 |
|
||
| 2 1 | 2 5 | 126 | | -0.323756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.086512 |
|
||
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.061868 |
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.053147 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.058113 |
|
||
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.052771 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
Printed all single excitations greater than 0.193209
|
||
|
||
Printed all double excitations greater than 0.051673
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4332 %
|
||
|
||
Double Excitation Contribution : 6.5668 %
|
||
|
||
||T1||/||T2|| : 3.7720
|
||
|
||
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 | | 0.342183 |
|
||
| 2 1 | 2 5 | 126 | | 0.866866 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.054235 |
|
||
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.068552 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.070236 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.099992 |
|
||
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.058560 |
|
||
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.051525 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9472
|
||
|
||
Printed all single excitations greater than 0.193322
|
||
|
||
Printed all double excitations greater than 0.051252
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5301 %
|
||
|
||
Double Excitation Contribution : 11.4699 %
|
||
|
||
||T1||/||T2|| : 2.7782
|
||
|
||
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 | | -0.810517 |
|
||
| 2 1 | 2 4 | 95 | | 0.360634 |
|
||
| 2 1 | 2 5 | 126 | | -0.232685 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.085699 |
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.104171 |
|
||
| 2 1 1 1 | 15 23 5 4 | 139 188 | 42401 | 0.070996 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.112387 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9365
|
||
|
||
Printed all single excitations greater than 0.188181
|
||
|
||
Printed all double excitations greater than 0.067735
|
||
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= 0.519625
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.358203 9.747198
|
||
2 0.519773 14.143748
|
||
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= 0.519773
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.358203 9.747186
|
||
2 0.519773 14.143737
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -112.700969231777535
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3449 %
|
||
|
||
Double Excitation Contribution : 6.6551 %
|
||
|
||
||T1||/||T2|| : 3.7452
|
||
|
||
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 | | 0.885559 |
|
||
| 2 1 | 2 5 | 126 | | -0.323930 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.086345 |
|
||
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.061737 |
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.053013 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.057918 |
|
||
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.052700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
Printed all single excitations greater than 0.193230
|
||
|
||
Printed all double excitations greater than 0.051595
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4611 %
|
||
|
||
Double Excitation Contribution : 6.5389 %
|
||
|
||
||T1||/||T2|| : 3.7806
|
||
|
||
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 | | 0.342428 |
|
||
| 2 1 | 2 5 | 126 | | 0.866878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.054063 |
|
||
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.068393 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.069937 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.099732 |
|
||
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.058530 |
|
||
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.051405 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9472
|
||
|
||
Printed all single excitations greater than 0.193351
|
||
|
||
Printed all double excitations greater than 0.051143
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.358203
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.358680 9.760191
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.358680
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.358679 9.760159
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -112.862062749894108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7602 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4097 %
|
||
|
||
Double Excitation Contribution : 6.5903 %
|
||
|
||
||T1||/||T2|| : 3.7648
|
||
|
||
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 | | 0.885600 |
|
||
| 2 1 | 2 5 | 126 | | -0.324455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.085772 |
|
||
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.061301 |
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.052603 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.057360 |
|
||
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.052495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9537
|
||
|
||
Printed all single excitations greater than 0.193297
|
||
|
||
Printed all double excitations greater than 0.051343
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.517356
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2722973619 7.4095881327
|
||
2 0.5042643898 13.7217320538
|
||
3 0.5151340773 14.0175112966
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.948444653110982
|
||
@@ 2 2 -112.716477625180474
|
||
@@ 2 3 -112.705607937680739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4096 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9092 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1793 % / 0.9115 %
|
||
|
||
||T1||/||T2|| : 9.5224
|
||
|
||
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 | | 0.852930 |
|
||
| 2 1 | 2 5 | 126 | | -0.473185 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.027963 |
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.025275 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023188 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.020919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.198906
|
||
|
||
|
||
Printed all double excitations greater than 0.020888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2070 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2892 % / 1.5038 %
|
||
|
||
||T1||/||T2|| : 7.4009
|
||
|
||
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 | | 0.475046 |
|
||
| 2 1 | 2 5 | 126 | | 0.842400 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.049993 |
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.026969 |
|
||
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033495 |
|
||
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.032750 |
|
||
| 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | -0.027208 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
|
||
Printed all single excitations greater than 0.198199
|
||
|
||
|
||
Printed all double excitations greater than 0.026780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4965 % / 2.0047 %
|
||
|
||
||T1||/||T2|| : 6.2434
|
||
|
||
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 | | -0.835656 |
|
||
| 2 1 | 2 4 | 95 | | 0.454717 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.044046 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.035480 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9530
|
||
|
||
|
||
Printed all single excitations greater than 0.197483
|
||
|
||
|
||
Printed all double excitations greater than 0.031631
|
||
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= 0.515134
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.272302 7.409706
|
||
2 0.504268 13.721820
|
||
3 0.515125 14.017255
|
||
|
||
Converged root to diff. 0.000009 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -112.705617348031424
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4097 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9092 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1793 % / 0.9115 %
|
||
|
||
||T1||/||T2|| : 9.5224
|
||
|
||
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 | | 0.852929 |
|
||
| 2 1 | 2 5 | 126 | | -0.473187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.027963 |
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.025275 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023188 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.020918 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.198906
|
||
|
||
|
||
Printed all double excitations greater than 0.020888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2070 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2892 % / 1.5038 %
|
||
|
||
||T1||/||T2|| : 7.4009
|
||
|
||
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 | | 0.475035 |
|
||
| 2 1 | 2 5 | 126 | | 0.842384 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.049990 |
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.026966 |
|
||
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033494 |
|
||
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.032750 |
|
||
| 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | -0.027209 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
|
||
Printed all single excitations greater than 0.198199
|
||
|
||
|
||
Printed all double excitations greater than 0.026780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4965 % / 2.0048 %
|
||
|
||
||T1||/||T2|| : 6.2434
|
||
|
||
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 | | -0.835641 |
|
||
| 2 1 | 2 4 | 95 | | 0.454711 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.044044 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.035479 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9530
|
||
|
||
|
||
Printed all single excitations greater than 0.197483
|
||
|
||
|
||
Printed all double excitations greater than 0.031631
|
||
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= 0.504268
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.272324 7.410304
|
||
2 0.504304 13.722806
|
||
|
||
Converged root to diff. -0.000036 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -112.716438148151965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4103 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9092 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1793 % / 0.9115 %
|
||
|
||
||T1||/||T2|| : 9.5226
|
||
|
||
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 | | 0.852917 |
|
||
| 2 1 | 2 5 | 126 | | -0.473207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.027962 |
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.025273 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023186 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.020917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.198906
|
||
|
||
|
||
Printed all double excitations greater than 0.020888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2084 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2889 % / 1.5027 %
|
||
|
||
||T1||/||T2|| : 7.4038
|
||
|
||
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 | | 0.475050 |
|
||
| 2 1 | 2 5 | 126 | | 0.842379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.049971 |
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.026953 |
|
||
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033473 |
|
||
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.032736 |
|
||
| 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | -0.027195 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
|
||
Printed all single excitations greater than 0.198200
|
||
|
||
|
||
Printed all double excitations greater than 0.026770
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.272324
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.272925 7.426667
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.272925
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.272924 7.426641
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -112.947817979823583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4266 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9224 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1776 % / 0.9000 %
|
||
|
||
||T1||/||T2|| : 9.5810
|
||
|
||
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 | | 0.852760 |
|
||
| 2 1 | 2 5 | 126 | | -0.473558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.027695 |
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.025000 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022907 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.020766 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.198919
|
||
|
||
|
||
Printed all double excitations greater than 0.020762
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.568349
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3580480588 9.7429832924
|
||
2 0.5196084201 14.1392643592
|
||
3 0.5627477108 15.3131441729
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.862693956209213
|
||
@@ 3 2 -112.701133594823133
|
||
@@ 3 3 -112.657994304127243
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3246 %
|
||
|
||
Double Excitation Contribution : 6.6754 %
|
||
|
||
||T1||/||T2|| : 3.7390
|
||
|
||
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 | | 0.885554 |
|
||
| 3 1 | 2 5 | 126 | | -0.323738 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.053148 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.086513 |
|
||
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.061868 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.058115 |
|
||
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.052772 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
Printed all single excitations greater than 0.193209
|
||
|
||
Printed all double excitations greater than 0.051674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1393 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4331 %
|
||
|
||
Double Excitation Contribution : 6.5669 %
|
||
|
||
||T1||/||T2|| : 3.7720
|
||
|
||
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 | | 0.342171 |
|
||
| 3 1 | 2 5 | 126 | | 0.866872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.054235 |
|
||
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.051524 |
|
||
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.068550 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.070237 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.099991 |
|
||
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.058559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9472
|
||
|
||
Printed all single excitations greater than 0.193322
|
||
|
||
Printed all double excitations greater than 0.051252
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3131 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5231 %
|
||
|
||
Double Excitation Contribution : 11.4769 %
|
||
|
||
||T1||/||T2|| : 2.7773
|
||
|
||
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 | | -0.810488 |
|
||
| 3 1 | 2 4 | 95 | | 0.360631 |
|
||
| 3 1 | 2 5 | 126 | | -0.232634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.112446 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.104195 |
|
||
| 4 1 2 1 | 15 23 1 4 | 170 188 | 42432 | 0.071007 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.085752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9365
|
||
|
||
Printed all single excitations greater than 0.188173
|
||
|
||
Printed all double excitations greater than 0.067755
|
||
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= 0.562748
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.358064 9.743429
|
||
2 0.519625 14.139705
|
||
3 0.562761 15.313517
|
||
|
||
Converged root to diff. -0.000014 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -112.657980610042713
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3248 %
|
||
|
||
Double Excitation Contribution : 6.6752 %
|
||
|
||
||T1||/||T2|| : 3.7391
|
||
|
||
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 | | 0.885544 |
|
||
| 3 1 | 2 5 | 126 | | -0.323756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.053147 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.086512 |
|
||
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.061868 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.058113 |
|
||
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.052771 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
Printed all single excitations greater than 0.193209
|
||
|
||
Printed all double excitations greater than 0.051673
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4332 %
|
||
|
||
Double Excitation Contribution : 6.5668 %
|
||
|
||
||T1||/||T2|| : 3.7720
|
||
|
||
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 | | 0.342183 |
|
||
| 3 1 | 2 5 | 126 | | 0.866866 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.054235 |
|
||
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.051525 |
|
||
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.068552 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.070236 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.099992 |
|
||
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.058560 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9472
|
||
|
||
Printed all single excitations greater than 0.193322
|
||
|
||
Printed all double excitations greater than 0.051252
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5301 %
|
||
|
||
Double Excitation Contribution : 11.4699 %
|
||
|
||
||T1||/||T2|| : 2.7782
|
||
|
||
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 | | -0.810517 |
|
||
| 3 1 | 2 4 | 95 | | 0.360634 |
|
||
| 3 1 | 2 5 | 126 | | -0.232685 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.112387 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.104171 |
|
||
| 4 1 2 1 | 15 23 1 4 | 170 188 | 42432 | 0.070996 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.085699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9365
|
||
|
||
Printed all single excitations greater than 0.188181
|
||
|
||
Printed all double excitations greater than 0.067735
|
||
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= 0.519625
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.358203 9.747198
|
||
2 0.519773 14.143748
|
||
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= 0.519773
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.358203 9.747186
|
||
2 0.519773 14.143737
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -112.700969231777506
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3449 %
|
||
|
||
Double Excitation Contribution : 6.6551 %
|
||
|
||
||T1||/||T2|| : 3.7452
|
||
|
||
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 | | 0.885559 |
|
||
| 3 1 | 2 5 | 126 | | -0.323930 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.053013 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.086345 |
|
||
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.061737 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.057918 |
|
||
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.052700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
Printed all single excitations greater than 0.193230
|
||
|
||
Printed all double excitations greater than 0.051595
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4611 %
|
||
|
||
Double Excitation Contribution : 6.5389 %
|
||
|
||
||T1||/||T2|| : 3.7806
|
||
|
||
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 | | 0.342428 |
|
||
| 3 1 | 2 5 | 126 | | 0.866878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.054063 |
|
||
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.051405 |
|
||
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.068393 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.069937 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.099732 |
|
||
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.058530 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9472
|
||
|
||
Printed all single excitations greater than 0.193351
|
||
|
||
Printed all double excitations greater than 0.051143
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.358203
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.358680 9.760191
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.358680
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.358679 9.760159
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -112.862062749894079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7602 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4097 %
|
||
|
||
Double Excitation Contribution : 6.5903 %
|
||
|
||
||T1||/||T2|| : 3.7648
|
||
|
||
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 | | 0.885600 |
|
||
| 3 1 | 2 5 | 126 | | -0.324455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.052603 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.085772 |
|
||
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.061301 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.057360 |
|
||
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.052495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9537
|
||
|
||
Printed all single excitations greater than 0.193297
|
||
|
||
Printed all double excitations greater than 0.051343
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.517356
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2722973619 7.4095881327
|
||
2 0.5042643898 13.7217320538
|
||
3 0.5151340773 14.0175112966
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.948444653110954
|
||
@@ 3 2 -112.716477625180445
|
||
@@ 3 3 -112.705607937680711
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4096 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9092 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1793 % / 0.9115 %
|
||
|
||
||T1||/||T2|| : 9.5224
|
||
|
||
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 | | 0.852930 |
|
||
| 3 1 | 2 5 | 126 | | -0.473185 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.027963 |
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.025275 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023188 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.020919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.198906
|
||
|
||
|
||
Printed all double excitations greater than 0.020888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2070 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2892 % / 1.5038 %
|
||
|
||
||T1||/||T2|| : 7.4009
|
||
|
||
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 | | 0.475046 |
|
||
| 3 1 | 2 5 | 126 | | 0.842400 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.026969 |
|
||
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.049993 |
|
||
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033495 |
|
||
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.032750 |
|
||
| 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | -0.027208 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
|
||
Printed all single excitations greater than 0.198199
|
||
|
||
|
||
Printed all double excitations greater than 0.026780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4965 % / 2.0047 %
|
||
|
||
||T1||/||T2|| : 6.2434
|
||
|
||
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 | | -0.835656 |
|
||
| 3 1 | 2 4 | 95 | | 0.454717 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.035480 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.044046 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9530
|
||
|
||
|
||
Printed all single excitations greater than 0.197483
|
||
|
||
|
||
Printed all double excitations greater than 0.031631
|
||
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= 0.515134
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.272302 7.409706
|
||
2 0.504268 13.721820
|
||
3 0.515125 14.017255
|
||
|
||
Converged root to diff. 0.000009 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -112.705617348031410
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4097 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9092 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1793 % / 0.9115 %
|
||
|
||
||T1||/||T2|| : 9.5224
|
||
|
||
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 | | 0.852929 |
|
||
| 3 1 | 2 5 | 126 | | -0.473187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.027963 |
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.025275 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023188 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.020918 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.198906
|
||
|
||
|
||
Printed all double excitations greater than 0.020888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2070 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2892 % / 1.5038 %
|
||
|
||
||T1||/||T2|| : 7.4009
|
||
|
||
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 | | 0.475035 |
|
||
| 3 1 | 2 5 | 126 | | 0.842384 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.026966 |
|
||
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.049990 |
|
||
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033494 |
|
||
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.032750 |
|
||
| 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | -0.027209 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
|
||
Printed all single excitations greater than 0.198199
|
||
|
||
|
||
Printed all double excitations greater than 0.026780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4965 % / 2.0048 %
|
||
|
||
||T1||/||T2|| : 6.2434
|
||
|
||
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 | | -0.835641 |
|
||
| 3 1 | 2 4 | 95 | | 0.454711 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.035479 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.044044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9530
|
||
|
||
|
||
Printed all single excitations greater than 0.197483
|
||
|
||
|
||
Printed all double excitations greater than 0.031631
|
||
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= 0.504268
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.272324 7.410304
|
||
2 0.504304 13.722806
|
||
|
||
Converged root to diff. -0.000036 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -112.716438148151937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4103 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9092 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1793 % / 0.9115 %
|
||
|
||
||T1||/||T2|| : 9.5226
|
||
|
||
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 | | 0.852917 |
|
||
| 3 1 | 2 5 | 126 | | -0.473207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.027962 |
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.025273 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023186 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.020917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.198906
|
||
|
||
|
||
Printed all double excitations greater than 0.020888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2084 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2889 % / 1.5027 %
|
||
|
||
||T1||/||T2|| : 7.4038
|
||
|
||
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 | | 0.475050 |
|
||
| 3 1 | 2 5 | 126 | | 0.842379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.026953 |
|
||
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.049971 |
|
||
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033473 |
|
||
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.032736 |
|
||
| 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | -0.027195 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
|
||
Printed all single excitations greater than 0.198200
|
||
|
||
|
||
Printed all double excitations greater than 0.026770
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.272324
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.272925 7.426667
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.272925
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.272924 7.426641
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -112.947817979823554
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4266 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9224 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1776 % / 0.9000 %
|
||
|
||
||T1||/||T2|| : 9.5810
|
||
|
||
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 | | 0.852760 |
|
||
| 3 1 | 2 5 | 126 | | -0.473558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.027695 |
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.025000 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022907 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.020766 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.198919
|
||
|
||
|
||
Printed all double excitations greater than 0.020762
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.685385
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4705967550 12.8055891082
|
||
2 0.4745045842 12.9119265497
|
||
3 0.6817937551 18.5525518208
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.750145259964739
|
||
@@ 4 2 -112.746237430777967
|
||
@@ 4 3 -112.538948259905922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7257 %
|
||
|
||
Double Excitation Contribution : 5.2743 %
|
||
|
||
||T1||/||T2|| : 4.2379
|
||
|
||
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 | | -0.595303 |
|
||
| 2 3 | 2 1 | 113 | | 0.314070 |
|
||
| 3 2 | 1 1 | 81 | | 0.595303 |
|
||
| 3 2 | 2 1 | 82 | | -0.314070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.052687 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.052687 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.052687 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.052687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
Printed all single excitations greater than 0.194654
|
||
|
||
Printed all double excitations greater than 0.045932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6757 %
|
||
|
||
Double Excitation Contribution : 8.3243 %
|
||
|
||
||T1||/||T2|| : 3.3186
|
||
|
||
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 | | 0.589032 |
|
||
| 2 3 | 2 1 | 113 | | -0.307496 |
|
||
| 3 2 | 1 1 | 81 | | 0.589033 |
|
||
| 3 2 | 2 1 | 82 | | -0.307496 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.104462 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.066179 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.066179 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.064483 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.064483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9545
|
||
|
||
Printed all single excitations greater than 0.191495
|
||
|
||
Printed all double excitations greater than 0.057704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5200 %
|
||
|
||
Double Excitation Contribution : 8.4800 %
|
||
|
||
||T1||/||T2|| : 3.2852
|
||
|
||
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 | | 0.319301 |
|
||
| 2 3 | 2 1 | 113 | | 0.580495 |
|
||
| 3 2 | 1 1 | 81 | | 0.319300 |
|
||
| 3 2 | 2 1 | 82 | | 0.580493 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.086855 |
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.062673 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.062673 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9451
|
||
|
||
Printed all single excitations greater than 0.191332
|
||
|
||
Printed all double excitations greater than 0.058241
|
||
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= 0.681794
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.470601 12.805711
|
||
2 0.474512 12.912136
|
||
3 0.681795 18.552586
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -112.538947008092293
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8057 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7257 %
|
||
|
||
Double Excitation Contribution : 5.2743 %
|
||
|
||
||T1||/||T2|| : 4.2379
|
||
|
||
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 | | -0.595303 |
|
||
| 2 3 | 2 1 | 113 | | 0.314070 |
|
||
| 3 2 | 1 1 | 81 | | 0.595303 |
|
||
| 3 2 | 2 1 | 82 | | -0.314070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.052687 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.052687 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.052687 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.052687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
Printed all single excitations greater than 0.194654
|
||
|
||
Printed all double excitations greater than 0.045932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6757 %
|
||
|
||
Double Excitation Contribution : 8.3243 %
|
||
|
||
||T1||/||T2|| : 3.3186
|
||
|
||
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 | | 0.589033 |
|
||
| 2 3 | 2 1 | 113 | | -0.307495 |
|
||
| 3 2 | 1 1 | 81 | | 0.589033 |
|
||
| 3 2 | 2 1 | 82 | | -0.307495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.104462 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.066178 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.066178 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.064483 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.064483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9545
|
||
|
||
Printed all single excitations greater than 0.191495
|
||
|
||
Printed all double excitations greater than 0.057704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5199 %
|
||
|
||
Double Excitation Contribution : 8.4801 %
|
||
|
||
||T1||/||T2|| : 3.2852
|
||
|
||
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 | | 0.319290 |
|
||
| 2 3 | 2 1 | 113 | | 0.580501 |
|
||
| 3 2 | 1 1 | 81 | | 0.319289 |
|
||
| 3 2 | 2 1 | 82 | | 0.580499 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.086856 |
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.062673 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.062674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9451
|
||
|
||
Printed all single excitations greater than 0.191332
|
||
|
||
Printed all double excitations greater than 0.058241
|
||
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= 0.474512
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.470910 12.814113
|
||
2 0.474986 12.925036
|
||
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= 0.474986
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.470909 12.814098
|
||
2 0.474985 12.925013
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -112.745756530082801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8141 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8098 %
|
||
|
||
Double Excitation Contribution : 5.1902 %
|
||
|
||
||T1||/||T2|| : 4.2740
|
||
|
||
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 | | -0.595551 |
|
||
| 2 3 | 2 1 | 113 | | 0.314319 |
|
||
| 3 2 | 1 1 | 81 | | 0.595551 |
|
||
| 3 2 | 2 1 | 82 | | -0.314319 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.051914 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.051914 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.051914 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.051914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9580
|
||
|
||
Printed all single excitations greater than 0.194741
|
||
|
||
Printed all double excitations greater than 0.045564
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9250 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8445 %
|
||
|
||
Double Excitation Contribution : 8.1555 %
|
||
|
||
||T1||/||T2|| : 3.3558
|
||
|
||
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 | | 0.589512 |
|
||
| 2 3 | 2 1 | 113 | | -0.308006 |
|
||
| 3 2 | 1 1 | 81 | | 0.589512 |
|
||
| 3 2 | 2 1 | 82 | | -0.308006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.102103 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.065076 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.065076 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.063710 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.063710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
Printed all single excitations greater than 0.191671
|
||
|
||
Printed all double excitations greater than 0.057116
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.470909
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.470914 12.814224
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -112.749827930866346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8142 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8098 %
|
||
|
||
Double Excitation Contribution : 5.1902 %
|
||
|
||
||T1||/||T2|| : 4.2740
|
||
|
||
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 | | -0.595551 |
|
||
| 2 3 | 2 1 | 113 | | 0.314319 |
|
||
| 3 2 | 1 1 | 81 | | 0.595551 |
|
||
| 3 2 | 2 1 | 82 | | -0.314319 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.051914 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.051914 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.051914 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.051914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9580
|
||
|
||
Printed all single excitations greater than 0.194741
|
||
|
||
Printed all double excitations greater than 0.045564
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.681684
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4432344908 12.0610240232
|
||
2 0.4633102108 12.6073121558
|
||
3 0.6787848315 18.4706748459
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.777507524203585
|
||
@@ 4 2 -112.757431804114589
|
||
@@ 4 3 -112.541957183463765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6905 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2008 % / 1.1087 %
|
||
|
||
||T1||/||T2|| : 8.6814
|
||
|
||
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 | | 0.598886 |
|
||
| 2 3 | 2 1 | 113 | | -0.324149 |
|
||
| 3 2 | 1 1 | 81 | | 0.598886 |
|
||
| 3 2 | 2 1 | 82 | | -0.324149 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.025439 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.025439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
|
||
Printed all single excitations greater than 0.198686
|
||
|
||
|
||
Printed all double excitations greater than 0.022886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6073 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6886 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2339 % / 2.0775 %
|
||
|
||
||T1||/||T2|| : 6.5011
|
||
|
||
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 | | -0.604816 |
|
||
| 2 3 | 2 1 | 113 | | 0.317232 |
|
||
| 3 2 | 1 1 | 81 | | 0.604816 |
|
||
| 3 2 | 2 1 | 82 | | -0.317232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.054908 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.034911 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.034911 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.031922 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.031922 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
|
||
Printed all single excitations greater than 0.197675
|
||
|
||
|
||
Printed all double excitations greater than 0.030407
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5700 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4015 % / 2.0284 %
|
||
|
||
||T1||/||T2|| : 6.3366
|
||
|
||
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 | | 0.325856 |
|
||
| 2 3 | 2 1 | 113 | | 0.607206 |
|
||
| 3 2 | 1 1 | 81 | | 0.325870 |
|
||
| 3 2 | 2 1 | 82 | | 0.607231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.036457 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.036458 |
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.031883 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.031882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.197555
|
||
|
||
|
||
Printed all double excitations greater than 0.031177
|
||
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= 0.678785
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.443232 12.060964
|
||
2 0.463310 12.607299
|
||
3 0.678777 18.470464
|
||
|
||
Converged root to diff. 0.000008 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -112.541964929743543
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6905 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2008 % / 1.1087 %
|
||
|
||
||T1||/||T2|| : 8.6814
|
||
|
||
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 | | 0.598885 |
|
||
| 2 3 | 2 1 | 113 | | -0.324151 |
|
||
| 3 2 | 1 1 | 81 | | 0.598885 |
|
||
| 3 2 | 2 1 | 82 | | -0.324151 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.025439 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.025439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
|
||
Printed all single excitations greater than 0.198686
|
||
|
||
|
||
Printed all double excitations greater than 0.022886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6073 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6886 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2339 % / 2.0775 %
|
||
|
||
||T1||/||T2|| : 6.5011
|
||
|
||
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 | | -0.604816 |
|
||
| 2 3 | 2 1 | 113 | | 0.317232 |
|
||
| 3 2 | 1 1 | 81 | | 0.604816 |
|
||
| 3 2 | 2 1 | 82 | | -0.317232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.054908 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.034911 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.034911 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.031922 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.031922 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
|
||
Printed all single excitations greater than 0.197675
|
||
|
||
|
||
Printed all double excitations greater than 0.030407
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4705 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5700 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4015 % / 2.0284 %
|
||
|
||
||T1||/||T2|| : 6.3366
|
||
|
||
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 | | 0.325855 |
|
||
| 2 3 | 2 1 | 113 | | 0.607207 |
|
||
| 3 2 | 1 1 | 81 | | 0.325869 |
|
||
| 3 2 | 2 1 | 82 | | 0.607231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.036457 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.036458 |
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.031883 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.031882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.197555
|
||
|
||
|
||
Printed all double excitations greater than 0.031177
|
||
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= 0.463310
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.443415 12.065929
|
||
2 0.463802 12.620707
|
||
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= 0.463802
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.443415 12.065937
|
||
2 0.463803 12.620709
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -112.756939487167358
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0659 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7114 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1986 % / 1.0900 %
|
||
|
||
||T1||/||T2|| : 8.7525
|
||
|
||
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 | | 0.598894 |
|
||
| 2 3 | 2 1 | 113 | | -0.324363 |
|
||
| 3 2 | 1 1 | 81 | | 0.598894 |
|
||
| 3 2 | 2 1 | 82 | | -0.324363 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.025037 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.025037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
|
||
Printed all single excitations greater than 0.198707
|
||
|
||
|
||
Printed all double excitations greater than 0.022703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6207 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7428 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2307 % / 2.0265 %
|
||
|
||
||T1||/||T2|| : 6.5805
|
||
|
||
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 | | -0.604892 |
|
||
| 2 3 | 2 1 | 113 | | 0.317591 |
|
||
| 3 2 | 1 1 | 81 | | 0.604892 |
|
||
| 3 2 | 2 1 | 82 | | -0.317591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.053509 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.034237 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.034237 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.031474 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.031474 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.197730
|
||
|
||
|
||
Printed all double excitations greater than 0.030048
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.443415
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.443432 12.066406
|
||
|
||
Converged root to diff. -0.000017 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -112.777309722704643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0664 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7129 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1983 % / 1.0888 %
|
||
|
||
||T1||/||T2|| : 8.7574
|
||
|
||
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 | | 0.598896 |
|
||
| 2 3 | 2 1 | 113 | | -0.324379 |
|
||
| 3 2 | 1 1 | 81 | | 0.598896 |
|
||
| 3 2 | 2 1 | 82 | | -0.324379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.025012 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.025012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
|
||
Printed all single excitations greater than 0.198709
|
||
|
||
|
||
Printed all double excitations greater than 0.022690
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -112.7589252465
|
||
Total MP2 energy: -113.1976836264
|
||
Total CC2 energy: -113.2026126406
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.4687864 | 12.75633 | 102886.719 | 95.90 |
|
||
| ^1A1 | 2 | 0.4908556 | 13.35686 | 107730.357 | 96.85 |
|
||
| ^1A1 | 3 | 0.5060965 | 13.77159 | 111075.351 | 96.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4187777 | 11.39552 | 91911.071 | 99.22 |
|
||
| ^3A1 | 2 | 0.4395492 | 11.96074 | 96469.895 | 99.05 |
|
||
| ^3A1 | 3 | 0.4515881 | 12.28834 | 99112.122 | 99.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3650122 | 9.93249 | 80110.909 | 96.36 |
|
||
| ^1B1 | 2 | 0.5265248 | 14.32747 | 115558.835 | 96.33 |
|
||
| ^1B1 | 3 | 0.5656359 | 15.39174 | 124142.737 | 94.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.2761335 | 7.51398 | 60604.308 | 99.36 |
|
||
| ^3B1 | 2 | 0.5106020 | 13.89419 | 112064.192 | 98.80 |
|
||
| ^3B1 | 3 | 0.5164490 | 14.05329 | 113347.461 | 98.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3650122 | 9.93249 | 80110.909 | 96.36 |
|
||
| ^1B2 | 2 | 0.5265248 | 14.32747 | 115558.835 | 96.33 |
|
||
| ^1B2 | 3 | 0.5656359 | 15.39174 | 124142.737 | 94.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.2761335 | 7.51398 | 60604.308 | 99.36 |
|
||
| ^3B2 | 2 | 0.5106020 | 13.89419 | 112064.192 | 98.80 |
|
||
| ^3B2 | 3 | 0.5164490 | 14.05329 | 113347.461 | 98.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4801127 | 13.06453 | 105372.550 | 96.82 |
|
||
| ^1A2 | 2 | 0.4908553 | 13.35685 | 107730.277 | 96.31 |
|
||
| ^1A2 | 3 | 0.6888975 | 18.74586 | 151195.533 | 95.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4515886 | 12.28835 | 99112.236 | 99.12 |
|
||
| ^3A2 | 2 | 0.4794861 | 13.04748 | 105235.028 | 98.90 |
|
||
| ^3A2 | 3 | 0.6851497 | 18.64387 | 150372.985 | 98.53 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.7338262535
|
||
2 ^1A1 -112.7117570110
|
||
3 ^1A1 -112.6965160977
|
||
1 ^3A1 -112.7838349832
|
||
2 ^3A1 -112.7630634512
|
||
3 ^3A1 -112.7510245801
|
||
1 ^1B1 -112.8376004783
|
||
2 ^1B1 -112.6760878418
|
||
3 ^1B1 -112.6369767066
|
||
1 ^3B1 -112.9264790920
|
||
2 ^3B1 -112.6920106085
|
||
3 ^3B1 -112.6861636035
|
||
1 ^1B2 -112.8376004783
|
||
2 ^1B2 -112.6760878418
|
||
3 ^1B2 -112.6369767066
|
||
1 ^3B2 -112.9264790920
|
||
2 ^3B2 -112.6920106085
|
||
3 ^3B2 -112.6861636035
|
||
1 ^1A2 -112.7224999697
|
||
2 ^1A2 -112.7117573762
|
||
3 ^1A2 -112.5137150987
|
||
1 ^3A2 -112.7510240631
|
||
2 ^3A2 -112.7231265667
|
||
3 ^3A2 -112.5174629022
|
||
|
||
|
||
Total SCF energy: -112.7589252465
|
||
Total RSTAR energy: -113.2026126406
|
||
Total CCSD energy: -113.2038064973
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.4684899 | 12.74826 | 102821.638 | 94.20 |
|
||
| ^1A1 | 2 | 0.4774333 | 12.99162 | 104784.507 | 94.62 |
|
||
| ^1A1 | 3 | 0.5038748 | 13.71113 | 110587.726 | 95.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4087237 | 11.12194 | 89704.474 | 99.08 |
|
||
| ^3A1 | 2 | 0.4396703 | 11.96404 | 96496.486 | 98.76 |
|
||
| ^3A1 | 3 | 0.4429815 | 12.05414 | 97223.207 | 98.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3623453 | 9.85992 | 79525.594 | 94.71 |
|
||
| ^1B1 | 2 | 0.5260113 | 14.31350 | 115446.132 | 94.89 |
|
||
| ^1B1 | 3 | 0.5683486 | 15.46555 | 124738.092 | 92.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.2746888 | 7.47466 | 60287.219 | 99.13 |
|
||
| ^3B1 | 2 | 0.5100792 | 13.87996 | 111949.445 | 98.59 |
|
||
| ^3B1 | 3 | 0.5173564 | 14.07798 | 113546.612 | 98.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3623453 | 9.85992 | 79525.594 | 94.71 |
|
||
| ^1B2 | 2 | 0.5260113 | 14.31350 | 115446.132 | 94.89 |
|
||
| ^1B2 | 3 | 0.5683486 | 15.46555 | 124738.092 | 92.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.2746888 | 7.47466 | 60287.219 | 99.13 |
|
||
| ^3B2 | 2 | 0.5100792 | 13.87996 | 111949.445 | 98.59 |
|
||
| ^3B2 | 3 | 0.5173564 | 14.07798 | 113546.612 | 98.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4723389 | 12.85300 | 103666.408 | 95.80 |
|
||
| ^1A2 | 2 | 0.4774338 | 12.99164 | 104784.615 | 93.61 |
|
||
| ^1A2 | 3 | 0.6853851 | 18.65028 | 150424.649 | 94.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4429802 | 12.05410 | 97222.911 | 98.95 |
|
||
| ^3A2 | 2 | 0.4662168 | 12.68640 | 102322.760 | 98.28 |
|
||
| ^3A2 | 3 | 0.6816843 | 18.54957 | 149612.411 | 98.28 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.7353166388
|
||
2 ^1A1 -112.7263731509
|
||
3 ^1A1 -112.6999317382
|
||
1 ^3A1 -112.7950828344
|
||
2 ^3A1 -112.7641361545
|
||
3 ^3A1 -112.7608249686
|
||
1 ^1B1 -112.8414612280
|
||
2 ^1B1 -112.6777952129
|
||
3 ^1B1 -112.6354579272
|
||
1 ^3B1 -112.9291177148
|
||
2 ^3B1 -112.6937272878
|
||
3 ^3B1 -112.6864500597
|
||
1 ^1B2 -112.8414612280
|
||
2 ^1B2 -112.6777952129
|
||
3 ^1B2 -112.6354579272
|
||
1 ^3B2 -112.9291177148
|
||
2 ^3B2 -112.6937272878
|
||
3 ^3B2 -112.6864500597
|
||
1 ^1A2 -112.7314675832
|
||
2 ^1A2 -112.7263726574
|
||
3 ^1A2 -112.5184213619
|
||
1 ^3A2 -112.7608263155
|
||
2 ^3A2 -112.7375896960
|
||
3 ^3A2 -112.5221221868
|
||
|
||
|
||
Total SCF energy: -112.7589252465
|
||
Total RSTAR energy: -113.2038064973
|
||
Total CC3 energy: -113.2207420150
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.4610689 | 12.54632 | 101192.935 | 92.69 |
|
||
| ^1A1 | 2 | 0.4749845 | 12.92499 | 104247.057 | 93.22 |
|
||
| ^1A1 | 3 | 0.4978779 | 13.54795 | 109271.569 | 94.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4102501 | 11.16347 | 90039.483 | 98.87 |
|
||
| ^3A1 | 2 | 0.4332398 | 11.78905 | 95085.136 | 98.44 |
|
||
| ^3A1 | 3 | 0.4434320 | 12.06640 | 97322.078 | 98.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3586793 | 9.76016 | 78720.999 | 93.41 |
|
||
| ^1B1 | 2 | 0.5197728 | 14.14374 | 114076.939 | 93.46 |
|
||
| ^1B1 | 3 | 0.5627614 | 15.31352 | 123511.851 | 88.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.2729240 | 7.42664 | 59899.901 | 98.92 |
|
||
| ^3B1 | 2 | 0.5043039 | 13.72281 | 110681.904 | 98.21 |
|
||
| ^3B1 | 3 | 0.5151247 | 14.01726 | 113056.795 | 97.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3586793 | 9.76016 | 78720.999 | 93.41 |
|
||
| ^1B2 | 2 | 0.5197728 | 14.14374 | 114076.939 | 93.46 |
|
||
| ^1B2 | 3 | 0.5627614 | 15.31352 | 123511.851 | 88.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.2729240 | 7.42664 | 59899.901 | 98.92 |
|
||
| ^3B2 | 2 | 0.5043039 | 13.72281 | 110681.904 | 98.21 |
|
||
| ^3B2 | 3 | 0.5151247 | 14.01726 | 113056.795 | 97.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4709141 | 12.81422 | 103353.694 | 94.81 |
|
||
| ^1A2 | 2 | 0.4749855 | 12.92501 | 104247.263 | 91.84 |
|
||
| ^1A2 | 3 | 0.6817950 | 18.55259 | 149636.706 | 91.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4434323 | 12.06641 | 97322.138 | 98.71 |
|
||
| ^3A2 | 2 | 0.4638025 | 12.62071 | 101792.888 | 97.74 |
|
||
| ^3A2 | 3 | 0.6787771 | 18.47046 | 148974.349 | 97.57 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.7596730743
|
||
2 ^1A1 -112.7457574691
|
||
3 ^1A1 -112.7228641075
|
||
1 ^3A1 -112.8104919408
|
||
2 ^3A1 -112.7875022526
|
||
3 ^3A1 -112.7773099948
|
||
1 ^1B1 -112.8620627499
|
||
2 ^1B1 -112.7009692318
|
||
3 ^1B1 -112.6579806100
|
||
1 ^3B1 -112.9478179798
|
||
2 ^3B1 -112.7164381482
|
||
3 ^3B1 -112.7056173480
|
||
1 ^1B2 -112.8620627499
|
||
2 ^1B2 -112.7009692318
|
||
3 ^1B2 -112.6579806100
|
||
1 ^3B2 -112.9478179798
|
||
2 ^3B2 -112.7164381482
|
||
3 ^3B2 -112.7056173480
|
||
1 ^1A2 -112.7498279309
|
||
2 ^1A2 -112.7457565301
|
||
3 ^1A2 -112.5389470081
|
||
1 ^3A2 -112.7773097227
|
||
2 ^3A2 -112.7569394872
|
||
3 ^3A2 -112.5419649297
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 56962.867 20967.864
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 02:28:00 2020
|
||
Host name : nazare050.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 15 hours 49 minutes 30 seconds
|
||
Total wall time used in DALTON: 5 hours 49 minutes 30 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 02:28:00 2020
|
||
Host name : nazare050.cluster
|