#!/bin/sh

"$AMSBIN/ams" << eor

Task GeometryOptimization
System
    Atoms
        Re 0.0 -2.836450384545785e-15 0.0 adf.R=1.975
        O 1.172021046454941 -1.172021046454941 1.172021046454941 adf.R=1.72
        O 1.172021046454939 1.172021046454939 -1.172021046454939 adf.R=1.72
        O -1.172021046454939 1.172021046454939 1.172021046454939 adf.R=1.72
        O -1.172021046454941 -1.172021046454941 -1.172021046454941 adf.R=1.72
    End
    Charge -1
    BondOrders
         2 1 1.0
         3 1 1.0
         4 1 1.0
         5 1 1.0
    End
End

Engine ADF
    Basis
        Type TZP
    End
    SpinPolarization 0.0
    XC
        GGA OPBE
    End
    Unrestricted Yes
    Solvation
        Surf Delley
        Solv name=Water cav0=0.0 cav1=0.0067639
        Charged method=CONJ
        C-Mat POT
        SCF VAR ALL 
        CSMRSP
    End
    NumericalQuality Good
EndEngine
eor

