
&CNTRL
  ElecState='S1'
  Method='MP2'
  Memory=3200
  ReadGeom='/data/share/FMO/FMODDjob/PDB_ApoStructures/x-ray_1081-1130/ABINITMP/PDBApo_OptH_Amber10EHT_noWAT_StrPrep00_3EBV_A/PDBApo_OptH_Amber10EHT_noWAT_StrPrep00_3EBV_A_HET_fixed.pdb'
  WriteGeom='/data/share/FMO/FMODDjob/PDB_ApoStructures/x-ray_1081-1130/ABINITMP/PDBApo_OptH_Amber10EHT_noWAT_StrPrep00_3EBV_A/abinitmp.cpf'
/

&FMOCNTRL
  FMO='ON'
  AutoFrag='ON'
  FragSizeResidue=1
  Np=4
  Write_SCC='/data/share/FMO/FMODDjob/PDB_ApoStructures/x-ray_1081-1130/ABINITMP/PDBApo_OptH_Amber10EHT_noWAT_StrPrep00_3EBV_A/monomer_SCC'
  Write_monomer_MP2='/data/share/FMO/FMODDjob/PDB_ApoStructures/x-ray_1081-1130/ABINITMP/PDBApo_OptH_Amber10EHT_noWAT_StrPrep00_3EBV_A/monomer_MP2'
  Write_dimer_es='/data/share/FMO/FMODDjob/PDB_ApoStructures/x-ray_1081-1130/ABINITMP/PDBApo_OptH_Amber10EHT_noWAT_StrPrep00_3EBV_A/dimer_ES'
  Write_dimer='No'
  Dimer_dir='/data/share/FMO/FMODDjob/PDB_ApoStructures/x-ray_1081-1130/ABINITMP/PDBApo_OptH_Amber10EHT_noWAT_StrPrep00_3EBV_A/dimer'
  LigandCharge='SO4=-2'
  FragSizeAminoacid='+amino'
  Rsolv='Br=0.0,Cl=0.0,Mg=0.0,Ca=0.0,Na=0.0,Zn=0.0'
  Nbody=2
/

&BASIS
  BasisSet='6-31G*'
/

&PIEDA
EnergyDecomposition='YES'
/

&POP
  ESPFIT='ON'
  ESPTYP='RESP'
  NBOANL='ON'
/
