#!/bin/sh
$AMSBIN/ams << eor
Task SinglePoint
System
Atoms
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C 65.82500700 56.68814000 4.31903600
C 54.27608700 39.08998600 4.29466600
O 62.78921700 54.39275000 4.32825600
O 66.07598700 54.38875000 4.35448600
O 54.75270700 40.45884000 4.27691600
O 52.41363800 40.46154800 4.26015600
O 67.24807700 56.41319000 4.33333600
O 61.62202700 56.41968000 4.29028600
B 61.54163700 55.02385000 4.30928600
B 53.58412700 41.22639300 4.25773600
B 67.32524700 55.01705000 4.35323600
C 71.06017700 34.06792000 4.31053600
C 71.10091700 35.47407000 4.30845600
C 69.86294700 36.14211000 4.30446600
C 68.66115700 35.44856000 4.30373600
C 68.62025700 34.04231000 4.30493600
C 69.85841700 33.37431000 4.30756600
H 69.84570700 37.24436000 4.30271600
H 67.71545700 36.01510000 4.30088600
H 69.87552700 32.27199000 4.30831600
H 72.00591700 33.50153000 4.31378600
O 72.43140000 34.93220000 1.02715000
H 43.96090000 29.48280000 4.26451000
C 74.08320000 43.49450000 4.38261000
C 72.68800000 49.76220000 1.02090000
O 74.10890000 47.88130000 4.42461000
O 75.71820000 34.92820000 1.05338000
O 78.08780000 50.73320000 4.42921000
O 72.91150000 39.80340000 0.95904800
O 76.89030000 36.95260000 1.03223000
O 71.26430000 36.95910000 0.98917800
C 65.12855700 32.82383000 4.31930600
C 63.73883800 32.82175000 4.33278600
C 63.04572800 31.61790000 4.32200600
C 63.74222800 30.41540000 4.29715600
C 65.13131700 30.41746000 4.28375600
C 65.82474700 31.62190000 4.29511600
O 61.62175800 31.88929000 4.33783600
C 73.38450000 48.55970000 0.99604800
O 67.24777700 31.89712000 4.28603600
O 66.07571700 33.92112000 4.32583600
C 74.77350000 48.56170000 0.98264800
O 62.78881800 33.91630000 4.35553600
B 67.32496700 33.29318000 4.30530600
B 74.08190000 40.56820000 0.95662800
C 63.85340000 57.31330000 0.57615000
H 78.39320000 37.58370000 5.38472000
H 61.92230000 58.22880000 0.41410100
C 75.28070000 42.75630000 4.38699000
B 72.39722700 36.22142000 4.30928600
H 44.11700000 58.71860000 3.95712000
C 75.46700000 49.76620000 0.99400800
H 64.29970000 58.27030000 0.34965600
H 77.21000000 50.10220000 1.88799000
H 77.12480000 53.00480000 3.56537000
C 76.47810000 43.49460000 4.38591000
H 30.01230000 52.97920000 3.45566000
H 28.81480000 52.28780000 0.01141710
H 73.11990000 45.41820000 4.38276000
H 73.12000000 42.95820000 4.38118000
C 40.92710000 57.14440000 0.68893000
C 42.31620000 57.14640000 0.67553000
H 63.11980000 58.92010000 3.85833000
H 77.44140000 42.95850000 4.38761000
H 65.49720000 58.96170000 3.79392000
B 74.08160000 46.42490000 0.95824800
H 28.81530000 34.66350000 1.79076000
H 30.01280000 35.35480000 5.23500000
C 42.12450000 57.83570000 4.13317000
C 43.51360000 57.83780000 4.11977000
C 75.96890000 36.71710000 4.47504000
C 76.66500000 37.91930000 4.46221000
O 73.62920000 35.62390000 4.47143000
O 76.91600000 35.61990000 4.49766000
O 74.10920000 40.49520000 4.40333000
O 78.08810000 37.64440000 4.47651000
O 72.46200000 37.65090000 4.43346000
C 75.97170000 39.12360000 4.43784000
C 76.47810000 44.88220000 4.38536000
O 76.44830000 40.49250000 4.42009000
O 76.91570000 52.75720000 4.46901000
C 62.46430000 57.31130000 0.58955000
H 77.44160000 45.41800000 4.38629000
C 75.96860000 51.65990000 4.46248000
C 74.57880000 51.65780000 4.47596000
C 73.38470000 38.43350000 0.98322800
C 73.88570000 50.45390000 4.46518000
C 74.58220000 49.25140000 4.44033000
C 74.77390000 38.43180000 0.99355800
C 75.97130000 49.25350000 4.42693000
C 74.77110000 36.02540000 1.03076000
End
End
Engine DFTB
Model SCC-DFTB
ResourcesDir DFTB.org/matsci-0-3
SCC
Iterations 200
End
DispersionCorrection UFF
EndEngine
eor