#! /bin/sh

# Single point calculation using the non-default Camp-King converger.
# This is a very powerful, but CPU intensive, SCF converger.

$ADFBIN/ams << eor

Task SinglePoint
System
   Atoms
      Au  0.991939 -1.013256  6.087687
      N   0.671226 -0.526321  4.067029
      Au  1.387933 -1.619200  8.613660
      C  -0.555388 -0.148486  3.616932
      C   1.681804 -0.577717  3.158165
      Au -1.113240 -0.959652  8.002939
      Au  3.551662 -1.763674  7.076475
      C  -0.799200  0.178830  2.295071
      H  -1.346696 -0.123715  4.362730
      C   1.503026 -0.266909  1.821998
      H   2.653410 -0.874661  3.546413
      C   0.236703  0.129690  1.334288
      H  -1.814620  0.448943  2.011007
      H   2.368652 -0.310806  1.163512
      C   0.011948  0.467735 -0.077072
      C   0.874402  0.017077 -1.100014
      C  -1.079433  1.261872 -0.491478
      C   0.629560  0.357920 -2.422535
      H   1.729669 -0.619555 -0.876597
      C  -1.259607  1.557051 -1.835225
      H  -1.784097  1.673119  0.230431
      N  -0.422938  1.118535 -2.804801
      H   1.284502  0.027292 -3.228959
      H  -2.097962  2.162456 -2.180355
      Au -0.765534  1.615397 -4.922645
      Au -1.186659  2.214533 -7.501957
      Au -3.056147  2.893410 -5.586159
      Au  1.119984  0.909275 -6.730463
      Br -1.580087  2.774299 -9.904465
   End
   Charge -1
End

Engine MOPAC
   SCF
      ConvergenceThreshold 1.0E-8
      CampKingConverger Yes
   End
EndEngine

eor