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9
Coordinates from ORCA-job system
  C   11.76426199334684     10.82280804908371      9.86349126054707
  C   10.46873492179135     11.23230879285747      9.48989890750860
  S   9.28239458366763     10.30942579668436     10.31782415470981
  C   10.46191892550494      9.38467502475006     11.15334170097282
  C   11.76045256336994      9.79216063367196     10.78815831931798
  H   12.66606336848248     11.27495060605222      9.46384041960820
  H   10.19501442746319     12.01707356566945      8.80256846612740
  H   10.18251878958796      8.60039130615951     11.83894147233342
  H   12.65894042678567      9.33860622507127     11.19363529887472