[DFTB-Plus-User] The fifth column of the xyz output file

[김연준]

Hello, I'm a user of DFTB+ program.


I have a question.


I'm wondering about the meaning of the quantities at the fifth column of output xyz file.


It is perhaps the SCC charges, I guess, but I cannot figure out how these numbers came out.


Please let me know,


Thanks a lot!


  


18
  ((Here))
    C      1.76200671      0.28168110     -0.59523918      3.85054983
    O      2.88806792      0.20778579     -0.50859986      6.09285005
   CO     -0.11163378      0.13987811     -0.49962424      8.93816466
    C     -0.29755776      1.82346615      0.38168183      3.91756570
    O     -0.30312599      2.92918402      0.63090302      6.07954034
    C     -1.65305959     -0.89998087     -0.08386893      3.85264304
    O     -2.44586920     -1.66964783      0.16260496      6.08172326
    H      0.08887091     -0.94918793     -1.60239471      1.23367047
    C      0.96262547     -2.39259757      1.75601492      4.18397810
    C      1.51433178     -3.50672940      0.91500787      4.18784881
    H      1.59975528     -1.50170763      1.76075107      0.93903147
    H      0.82815284     -2.70266856      2.80568682      0.93884053
    H      2.40190455     -3.95046098      1.37002860      0.93637047
    H      1.77664104     -3.15269746     -0.08457008      0.92920742
    C     -2.39509759      2.27560929     -2.02604516      3.99972447
    O     -2.00003218      1.24799691     -1.98808597      5.96099841
    H      0.76456966     -4.30072139      0.79950630      0.93693112
    H     -0.03149461     -2.09853115      1.37823870      0.94036182
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