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Frame 0, Iteration: 100
C -2.384520 0.023659 -1.590936
C -2.447226 -0.026425 1.533208
C -2.382924 1.348362 -0.782164
C -2.436116 1.348709 0.807685
C -2.340149 -1.361579 0.743861
C -2.392643 -1.365139 -0.832077
O -1.182652 -2.096301 -1.191623
O -1.202441 -0.059868 2.375352
O -1.192255 2.086120 -1.183366
O -1.184425 -0.005255 -2.371035
O -1.165309 -2.086100 1.210823
O -1.208836 2.040080 1.231400
H -3.203631 -1.993944 -1.202253
H -3.186326 -0.048004 2.338801
H -3.152667 2.024918 -1.150846
H -3.224255 0.108047 -2.282197
H -3.172339 -1.967469 1.096544
H -3.265490 1.966318 1.163569
C -0.025840 0.009946 -1.545000
C 0.012132 -0.009974 1.545000
C -0.017895 1.342970 -0.763000
C -0.004768 1.331998 0.781000
C 0.041466 -1.342923 0.763000
C 0.005666 -1.331997 -0.781000
O 1.229276 -2.067242 -1.191252
O 1.184375 0.022702 2.388402
O 1.155270 2.065776 -1.180814
O 1.130272 0.033436 -2.411246
O 1.194070 -2.094051 1.148030
O 1.181341 2.126836 1.210238
C 2.390598 0.034884 -1.589299
C 2.415908 -0.012748 1.613791
C 2.413195 1.391699 -0.763885
C 2.415676 1.378667 0.799644
C 2.400851 -1.377538 0.817765
C 2.426258 -1.330300 -0.793473
H 3.248352 -1.985834 -1.086114
H 3.195466 -0.040784 2.378301
H 3.262477 1.985010 -1.117154
H 3.184162 0.096065 -2.335681
H 3.186217 -2.043157 1.181284
H 3.286538 1.975971 1.096039
Ne 11.986328 -0.028886 1.543347
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