File: erratic1.mop

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mopac 23.1.2-1
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file content (34 lines) | stat: -rw-r--r-- 1,213 bytes parent folder | download | duplicates (2)
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EF PM7 PRECISE T=48H ENPART DISP
Crashed at "Geometry optimization using EF" on a Linux machine

C  -2.40330 1 -2.80250 1  0.06670 1
C  -1.97490 1 -1.37110 1  0.25670 1
O  -2.32280 1 -0.70200 1  1.25220 1
O  -1.16670 1 -0.71900 1 -0.67070 1
C  -0.75930 1  0.63730 1 -0.49020 1
C  -1.36230 1  1.43290 1 -1.60520 1
C  -1.10870 1  2.86320 1 -1.61960 1
O  -0.48520 1  3.45080 1 -0.72520 1
O  -1.59210 1  3.60080 1 -2.69170 1
C   0.72090 1  0.77160 1 -0.47290 1
N   1.39920 1  0.03370 1  0.56020 1
C   1.62120 1 -1.32420 1  0.09310 1
C   2.73740 1  0.62590 1  0.71830 1
C   0.77940 1  0.05150 1  1.84150 1
H  -2.79340 1 -2.88280 1 -0.95970 1
H  -1.58970 1 -3.48610 1  0.29570 1
H  -3.24050 1 -2.97730 1  0.78380 1
H  -1.18460 1  0.98460 1  0.46390 1
H  -1.13850 1  0.96550 1 -2.61500 1
H  -2.48330 1  1.28380 1 -1.48680 1
H   1.14260 1  0.42590 1 -1.45970 1
H   1.00880 1  1.82810 1 -0.38450 1
H   1.39810 1 -2.05510 1  0.87880 1
H   1.01070 1 -1.53930 1 -0.82450 1
H   2.67980 1 -1.49590 1 -0.23160 1
H   3.42440 1 -0.14000 1  1.10820 1
H   3.08560 1  1.07720 1 -0.24810 1
H   2.62480 1  1.42070 1  1.47130 1
H   0.10570 1  0.89260 1  2.03730 1
H   0.30170 1 -0.95410 1  2.00550 1
H   1.56480 1  0.10310 1  2.65230 1