#! /bin/sh $AMSBIN/ams << eor Task SinglePoint System Atoms B -3.51910545 -7.26102175 8.66010017 C -6.05700545 -4.41330175 8.67260017 C -7.29541545 -5.08071175 8.67015017 C -7.25506545 -6.48688175 8.67300017 C -6.05360545 -7.18088175 8.67347017 C -4.81532545 -6.51349175 8.67235017 C -4.85546545 -5.10745175 8.67427017 H -8.20099545 -7.05296175 8.67255017 H -6.07137545 -8.28311175 8.67320017 H -3.90935545 -4.54127175 8.67473017 H -6.03919145 -3.31078175 8.67190017 C -12.86988645 -2.65719175 8.60145017 C -12.17674645 -3.86090175 8.62462017 C -10.78693645 -3.86265175 8.63578017 C -10.09082645 -2.66044175 8.62295017 O -13.12661645 -4.95583175 8.63217017 O -9.83984645 -4.95983175 8.65840017 O -8.66775645 -2.93539175 8.63725017 O -14.29380645 -2.92890175 8.59420017 B -8.59058645 -4.33153175 8.65715017 C -4.85565645 12.32419825 8.61445017 C -4.81491645 13.73034825 8.61237017 C -6.05288645 14.39838825 8.60838017 C -7.25467645 13.70483825 8.60765017 C -7.29557645 12.29858825 8.60885017 C 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37.60486000 0.0 7.18482000 4.14816000 20.66544000 End End Engine DFTB Model SCC-DFTB ResourcesDir DFTB.org/matsci-0-3 EndEngine eor