#!/bin/sh


$AMSBIN/ams <<eor
System
  atoms
     Hg  0.0                 0.0                 0.0
     Br  0.0                 0.0                -2.406
     C   0.0                 0.0                 2.074
     H   1.0289885545161663  0.0                 2.4628220089896287
     H  -0.5144942772580832  0.8911302284144289  2.4628220089896287
     H  -0.5144942772580832 -0.8911302284144289  2.4628220089896287
  end
end

Task SinglePoint

Engine ADF
  title HgMeBr, scalar, ZORA
  basis
    core None
    type DZ
  end
  numericalquality Good
  relativity
    level scalar
    formalism ZORA
  end
  save TAPE10
  xc
    gga PW91
  end
EndEngine
eor

$AMSBIN/nmr  <<eor
tape10file ams.results/TAPE10
adffile ams.results/adf.rkf
NMR
  OUT ISO
  U1K BEST
  NUC 1 3
END
eor