#!/bin/sh $AMSBIN/ams << eor Task GeometryOptimization GeometryOptimization Convergence Gradients=1.0e-5 End System Atoms [Bohr] C 0.0 0.0 -1.00 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 Model SCC-DFTB ResourcesDir Dresden SCC Converge charge=1.0e-8 End DispersionCorrection UFF EndEngine eor