#! /bin/sh

export NSCM=1

AMS_JOBNAME=NoSolv $AMSBIN/ams <<eor
System
  atoms
     H    0.000000     0.000000    0.000000
     Cl   1.304188     0.000000    0.000000
  end
end

Task SinglePoint

engine GOUDA
  XCFunctional PBE
  Basis
    Type def2-svp
    FitType def2-universal-jkfit
    GuessType minao-1
  End
  XCGridLevel 3
endengine

eor


for solvent in AceticAcid Acetone Acetonitrile Ammonia Aniline Benzene BenzylAlcohol Bromoform \
               Butanol isoButanol tertButanol CarbonDisulfide CarbonTetrachloride Chloroform Cyclohexane \
               Cyclohexanone Dichlorobenzene DiethylEther Dioxane DMFA DMSO Ethanol EthylAcetate \
               Dichloroethane EthyleneGlycol Formamide FormicAcid Glycerol HexamethylPhosphoramide \
               Hexane Hydrazine Methanol MethylEthylKetone Dichloromethane Methylformamide Methypyrrolidinone \
               Nitrobenzene Nitrogen Nitromethane PhosphorylChloride IsoPropanol Pyridine Sulfolane \
               Tetrahydrofuran Toluene Triethylamine TrifluoroaceticAcid Water \
               CH3COOH CH3COCH3 CH3CN NH3 C6H5NH2 C6H6 C6H5CH2OH CHBr3 C4H9OH '(CH3)2CHCH2OH' '(CH3)3COH' \
               CS2 CCl4 CHCl3 C6H12 C6H10O C6H4Cl2 '(CH3CH2)2O' C4H8O2 '(CH3)2NCHO' '(CH3)2SO' \
               CH3CH2OH CH3COOCH2CH3 ClCH2CH2Cl HOCH2CH2OH HCONH2 HCOOH C3H8O3 C6H18N3OP \
               C6H14 N2H4 CH3OH CH3CH2COCH3 CH2Cl2 HCONHCH3 C5H9NO C6H5NO2 N2 CH3NO2 POCl3 \
               '(CH3)2CHOH' C5H5N C4H8SO2 C4H8O C6H5CH3 '(CH3CH2)3N' CF3COOH H2O;
               do


AMS_JOBNAME=$solvent $AMSBIN/ams <<eor
System
  symmetrize
  atoms
     H    0.000000     0.000000    0.000000
     Cl   1.304188     0.000000    0.000000
  end
end

Task SinglePoint

Engine GOUDA
  XCFunctional PBE
  Basis
    Type def2-svp
    FitType def2-universal-jkfit
    GuessType minao-1
  End
  XCGridLevel 3
  PCM
    Solvent $solvent
  End
endengine

eor

done