Initial min of our structure QMMM
 &cntrl
  imin=1, maxcyc=500, ncyc=200,
  cut=8.0, ntb=1, ntc=2, ntf=2,
  ifqnt=1
 /
 &qmmm
  qmmask=':46',
  qmcharge=-1,
  qm_theory='PM3',
  qmshake=1,
  qm_ewald=1, qm_pme=1
 /
