#!/bin/sh $AMSBIN/ams << EOF Task GeometryOptimization System Atoms [Bohr] C 0.0 0.0 -1.0 O 0.0 0.0 1.247 H 0.0 -1.738 -2.097 H 0.0 1.738 -2.097 End End Engine DFTB ResourcesDir Dresden Model DFTB0 DispersionCorrection Auto EndEngine EOF