#!/bin/sh AMS_JOBNAME=SOTonly $AMSBIN/ams << eor Task SinglePoint System Atoms C -0.72604297 0.99931275 3.33713795 C -1.17476257 -0.38170316 3.33713793 C -1.42973769 1.96786514 2.59722371 C -2.31336391 -0.75165747 2.59722338 C -2.31336503 -1.98687660 1.83381747 C 0.00000000 -1.23521836 3.33713791 C 0.00000000 -2.43241456 2.59722318 C -1.17476306 -2.81412029 1.83381769 C 0.70369481 2.96717937 1.83381781 C 1.42973769 1.96786514 2.59722371 C -0.70369481 2.96717937 1.83381781 C 0.72604297 0.99931275 3.33713795 C 1.17476257 -0.38170316 3.33713793 C 2.60450100 1.58616203 1.83381755 C 3.03940953 0.24765522 1.83381790 C 2.31336391 -0.75165747 2.59722338 C -0.72604313 3.43172901 -0.59859929 C 0.72604313 3.43172901 -0.59859929 C -1.42973797 3.20308436 0.59859932 C 1.42973797 3.20308436 0.59859932 C 2.60450023 2.34956878 0.59859923 C 1.17476306 2.81412029 -1.83381769 C 2.31336503 1.98687660 -1.83381747 C 3.03940785 1.75097015 -0.59859921 C -3.03940785 1.75097015 -0.59859921 C -2.31336503 1.98687660 -1.83381747 C -2.60450023 2.34956878 0.59859923 C -1.17476306 2.81412029 -1.83381769 C 0.00000000 2.43241456 -2.59722318 C -2.31336391 0.75165747 -2.59722338 C -1.17476257 0.38170316 -3.33713793 C 0.00000000 1.23521836 -3.33713791 C -3.03940953 0.24765522 1.83381790 C -3.48812825 -0.36995429 0.59859935 C -2.60450100 1.58616203 1.83381755 C -3.48812825 0.36995429 -0.59859935 C -3.03940953 -0.24765522 -1.83381790 C -3.03940785 -1.75097015 0.59859921 C -2.60450023 -2.34956878 -0.59859923 C -2.60450100 -1.58616203 -1.83381755 C 0.72604297 -0.99931275 -3.33713795 C -0.72604297 -0.99931275 -3.33713795 C -1.42973769 -1.96786514 -2.59722371 C 1.42973769 -1.96786514 -2.59722371 C 3.03940953 -0.24765522 -1.83381790 C 2.31336391 0.75165747 -2.59722338 C 1.17476257 0.38170316 -3.33713793 C 2.60450100 -1.58616203 -1.83381755 C 3.03940785 -1.75097015 0.59859921 C 3.48812825 -0.36995429 0.59859935 C 3.48812825 0.36995429 -0.59859935 C 2.60450023 -2.34956878 -0.59859923 C 0.72604313 -3.43172901 0.59859929 C 1.17476306 -2.81412029 1.83381769 C 2.31336503 -1.98687660 1.83381747 C 1.42973797 -3.20308436 -0.59859932 C -0.70369481 -2.96717937 -1.83381781 C -1.42973797 -3.20308436 -0.59859932 C -0.72604313 -3.43172901 0.59859929 C 0.70369481 -2.96717937 -1.83381781 End End Engine DFTB Model SCC-DFTB ResourcesDir DFTB.org/mio-1-1 Properties Excitations SingleOrbTrans printlowest 166 End End End EndEngine eor AMS_JOBNAME=fullTDDFTB $AMSBIN/ams << eor Task SinglePoint System Atoms C -0.72604297 0.99931275 3.33713795 C -1.17476257 -0.38170316 3.33713793 C -1.42973769 1.96786514 2.59722371 C -2.31336391 -0.75165747 2.59722338 C -2.31336503 -1.98687660 1.83381747 C 0.00000000 -1.23521836 3.33713791 C 0.00000000 -2.43241456 2.59722318 C -1.17476306 -2.81412029 1.83381769 C 0.70369481 2.96717937 1.83381781 C 1.42973769 1.96786514 2.59722371 C -0.70369481 2.96717937 1.83381781 C 0.72604297 0.99931275 3.33713795 C 1.17476257 -0.38170316 3.33713793 C 2.60450100 1.58616203 1.83381755 C 3.03940953 0.24765522 1.83381790 C 2.31336391 -0.75165747 2.59722338 C -0.72604313 3.43172901 -0.59859929 C 0.72604313 3.43172901 -0.59859929 C -1.42973797 3.20308436 0.59859932 C 1.42973797 3.20308436 0.59859932 C 2.60450023 2.34956878 0.59859923 C 1.17476306 2.81412029 -1.83381769 C 2.31336503 1.98687660 -1.83381747 C 3.03940785 1.75097015 -0.59859921 C -3.03940785 1.75097015 -0.59859921 C -2.31336503 1.98687660 -1.83381747 C -2.60450023 2.34956878 0.59859923 C -1.17476306 2.81412029 -1.83381769 C 0.00000000 2.43241456 -2.59722318 C -2.31336391 0.75165747 -2.59722338 C -1.17476257 0.38170316 -3.33713793 C 0.00000000 1.23521836 -3.33713791 C -3.03940953 0.24765522 1.83381790 C -3.48812825 -0.36995429 0.59859935 C -2.60450100 1.58616203 1.83381755 C -3.48812825 0.36995429 -0.59859935 C -3.03940953 -0.24765522 -1.83381790 C -3.03940785 -1.75097015 0.59859921 C -2.60450023 -2.34956878 -0.59859923 C -2.60450100 -1.58616203 -1.83381755 C 0.72604297 -0.99931275 -3.33713795 C -0.72604297 -0.99931275 -3.33713795 C -1.42973769 -1.96786514 -2.59722371 C 1.42973769 -1.96786514 -2.59722371 C 3.03940953 -0.24765522 -1.83381790 C 2.31336391 0.75165747 -2.59722338 C 1.17476257 0.38170316 -3.33713793 C 2.60450100 -1.58616203 -1.83381755 C 3.03940785 -1.75097015 0.59859921 C 3.48812825 -0.36995429 0.59859935 C 3.48812825 0.36995429 -0.59859935 C 2.60450023 -2.34956878 -0.59859923 C 0.72604313 -3.43172901 0.59859929 C 1.17476306 -2.81412029 1.83381769 C 2.31336503 -1.98687660 1.83381747 C 1.42973797 -3.20308436 -0.59859932 C -0.70369481 -2.96717937 -1.83381781 C -1.42973797 -3.20308436 -0.59859932 C -0.72604313 -3.43172901 0.59859929 C 0.70369481 -2.96717937 -1.83381781 End End Engine DFTB Model SCC-DFTB ResourcesDir DFTB.org/mio-1-1 Properties Excitations TDDFTB calc singlet lowest 166 print evcontribs End End End EndEngine eor