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jhjensen2/MOPAC input file for soln phase optimization

Created October 17, 2016 07:48
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MOPAC input file for soln phase optimization
pm6-dh+ eps=78.4 cycles=200 charge=1
C -1.80630 1 -1.29240 1 -0.04450 1
C -1.07800 1 -0.22540 1 0.75060 1
N -0.23770 1 0.65500 1 -0.15110 1
C 0.26310 1 1.87190 1 0.58650 1
C 0.85450 1 -0.04100 1 -0.93790 1
C 1.87420 1 -0.73340 1 -0.05330 1
H -2.50750 1 -1.82630 1 0.60510 1
H -2.37750 1 -0.85500 1 -0.86960 1
H -1.11510 1 -2.03410 1 -0.45530 1
H -0.42900 1 -0.65390 1 1.52000 1
H -1.81080 1 0.43010 1 1.23410 1
H -0.88440 1 1.02360 1 -0.86180 1
H 0.83600 1 2.48620 1 -0.11300 1
H 0.88050 1 1.54760 1 1.42750 1
H -0.60710 1 2.43130 1 0.94060 1
H 1.33420 1 0.72440 1 -1.55790 1
H 0.36850 1 -0.75160 1 -1.61310 1
H 2.65580 1 -1.18180 1 -0.67570 1
H 1.42440 1 -1.53990 1 0.53260 1
H 2.36230 1 -0.03550 1 0.63270 1
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