 45
*****   Energy =     -628.3722525077  kJ/mol
O   -1.6789017  -0.8943347  -5.2024679
H   -2.1954535  -0.9768741  -6.0040872
H   -1.6037658   0.0494415  -5.0614963
O   -2.0766283  -1.6813028  -2.5750922
H   -2.1048198  -1.5360937  -3.5207939
H   -1.2222717  -2.0839065  -2.4194739
O   -1.4207318   1.7680082  -4.5553177
H   -0.4985931   1.8756208  -4.3222689
H   -1.6720559   2.6098447  -4.9352907
O   -2.3931072   0.4156350   0.7742202
H   -2.5862397  -0.5163661   0.6727028
H   -2.4546089   0.7714159  -0.1122726
O    2.0574186  -0.7303443  -1.4491659
H    2.4850049  -0.5763813  -2.2916013
H    1.5451900   0.0627530  -1.2915259
O   -1.9654390   0.9589559  -1.9513637
H   -2.0462455   0.0209082  -2.1239001
H   -1.9296290   1.3604458  -2.8195547
O    0.1098680   0.8561032   1.6445856
H    0.0676738   1.3454584   2.4661591
H   -0.8047358   0.6852347   1.4197836
O    0.8345519  -2.0096064  -4.7799459
H    0.6833719  -2.4876664  -3.9645716
H   -0.0252469  -1.6624419  -5.0175481
O    0.3718775  -2.7524048  -2.1274802
H    0.9861717  -2.0650780  -1.8696886
H    0.1826042  -3.2221124  -1.3152103
O    0.5361384   1.4708591  -1.0170510
H    0.4876997   1.4342892  -0.0617771
H   -0.3608857   1.3089185  -1.3092067
O   -2.6790528  -2.2198988   0.1121041
H   -1.9019148  -2.7451671   0.3028442
H   -2.6904126  -2.1458975  -0.8421635
O    1.3972567  -1.5469792   1.1462979
H    0.9795241  -0.7350532   1.4335393
H    1.8542198  -1.3093659   0.3394790
O    2.7257178  -0.2196305  -4.0856027
H    2.0899416  -0.8557300  -4.4133191
H    3.5050459  -0.3604427  -4.6232380
O    1.1174490   2.0053507  -3.6977597
H    1.7442458   1.3103619  -3.8986285
H    1.0669585   2.0140883  -2.7419321
O   -0.2644654  -3.5497336   0.4400806
H   -0.1101866  -4.3015274   1.0121261
H    0.3164012  -2.8679956   0.7778075
