58
   Energy =    -1096.693731      kJ/mol
O   -0.3759645  -1.1160175   5.2271230
H   -1.0723059  -0.8175090   4.6424413
H   -0.7973139  -1.1904256   6.0831484
O    1.9831447   0.5727684   4.6367854
H    1.1940058   0.0993949   4.8995184
H    1.6733072   1.2252851   4.0090322
O    1.5604145   2.4015831   2.3905179
H    2.4791948   2.5499271   2.1676096
H    1.0855043   3.0831292   1.9153267
O    4.6058706   0.1008820   3.6636130
H    5.2372663  -0.0313827   4.3705053
H    3.7725633   0.2471334   4.1108944
O    3.2481585   1.0246573  -0.6481316
H    2.5485984   1.6099695  -0.9377462
H    3.6506877   1.4798185   0.0912261
O    0.9789483  -2.3443771  -1.1795615
H    0.4477675  -1.5697773  -1.3631187
H    0.4405069  -2.8694002  -0.5877145
O   -0.3263055   0.1617262  -1.3936742
H   -1.2757391   0.2709483  -1.3436970
H    0.0055192   1.0372599  -1.5916246
O   -0.1548991   4.0790397   0.7062733
H   -0.4290551   4.9796494   0.8782964
H   -0.9446377   3.5571459   0.8469537
O    3.6319178  -2.0692792   1.9496806
H    2.8115836  -2.3135930   2.3777155
H    4.0058220  -1.3943252   2.5157937
O   -0.6866102  -3.8157137   0.7706699
H   -0.5966178  -4.7684736   0.7717850
H   -0.1743745  -3.5257670   1.5252537
O   -2.3207296   2.2812071   1.0788998
H   -2.2982157   1.7247324   1.8571544
H   -2.7022745   1.7265740   0.3987110
O    4.4000393   2.2470946   1.7030519
H    5.1601048   2.8284743   1.7152769
H    4.6047822   1.5714141   2.3491072
O    0.6178141  -0.1141771   1.3533166
H    0.9873637   0.7257837   1.6248867
H    0.3192527   0.0342036   0.4562683
O   -3.1710005   0.1997412  -0.8825986
H   -3.2750624  -0.6183885  -0.3971235
H   -3.9104472   0.2136818  -1.4899498
O    0.8642973  -2.5151070   2.8680848
H    0.5412132  -2.3131016   3.7459583
H    0.8003566  -1.6869499   2.3927758
O   -1.9358217  -0.2851793   2.8690058
H   -1.1203526  -0.2176600   2.3727169
H   -2.4693577  -0.9035926   2.3702519
O    1.0600712   2.7125388  -1.5289913
H    1.1655291   3.2709971  -2.2989615
H    0.6577678   3.2818632  -0.8733443
O   -3.1502615  -2.1659501   0.8359819
H   -2.4133220  -2.7728249   0.7690898
H   -3.9092425  -2.7271260   0.9937181
O    3.1229539  -1.4091820  -0.3674113
H    2.2682778  -1.7757286  -0.6629751
H    3.1525892  -0.4407820  -0.4836390
H    3.3170105  -1.6616438   0.5549719
58
   Energy =    -1096.362997      kJ/mol
O    3.4025581  -0.4298806   2.8810263
H    2.9768011  -0.7897828   3.6588776
H    4.1348915  -1.0225485   2.7128486
O    1.8428536  -1.6101371   5.0354145
H    1.6853721  -2.5285950   4.8175021
H    1.9561704  -1.6053542   5.9856711
O    2.2429639   1.7831106   1.5162098
H    2.7399599   1.1588449   2.0445454
H    2.7423878   1.8602331   0.7035111
O   -0.4287841  -2.9535884   1.7642044
H    0.2777360  -2.4809370   1.3245667
H   -1.1302531  -2.9945151   1.1144987
O    4.2836244  -3.1642378  -2.5184851
H    3.8352537  -3.6422535  -1.8211214
H    4.9076034  -3.7944528  -2.8781104
O   -2.0791623  -2.5268578  -0.6865189
H   -2.9028172  -2.8092892  -1.0836036
H   -1.4011838  -2.9230483  -1.2335376
O    1.7875731  -1.5456612   0.6921742
H    1.7862559  -0.9653542  -0.0688076
H    2.3414502  -1.0996970   1.3326329
O    5.3308852  -2.3985497   1.9621854
H    4.9194318  -3.2428412   2.1458405
H    6.2356223  -2.5040004   2.2557533
O    2.0025706  -1.8770942  -3.7761380
H    2.8275925  -2.3087636  -3.5551139
H    2.0054523  -1.8297716  -4.7319641
O    4.9763880  -0.9374281  -0.6008302
H    5.1268083  -1.4235554   0.2096667
H    4.8358846  -1.6136530  -1.2632727
O    2.7018624  -4.1321658  -0.2777588
H    3.0426783  -4.5935057   0.4883099
H    2.4538884  -3.2690582   0.0530061
O    1.2003751  -4.2089367   3.8103255
H    0.6082295  -3.8953689   3.1270320
H    0.7073083  -4.8963541   4.2577558
O    1.5049641   0.0738438  -1.7150931
H    2.2472740   0.6741736  -1.6485242
H    1.7110858  -0.4794900  -2.4682112
O   -1.0135436   0.2032153  -0.4317142
H   -1.4360548  -0.6517273  -0.5117681
H   -0.2461486   0.1454554  -1.0005903
O    3.8282345   1.6435218  -0.9271279
H    4.3599983   0.8531180  -0.8358024
H    4.4226364   2.2895046  -1.3082366
O    3.7634706  -4.8260581   2.4636685
H    4.0880817  -5.6754498   2.7620182
H    2.9588028  -4.6882066   2.9630261
O    0.2401456  -3.5397356  -2.0041627
H    0.9215034  -3.9359830  -1.4614004
H    0.7199286  -3.0319141  -2.6582092
O   -0.4377805  -0.5436579   3.4640812
H    0.2699279  -0.7428097   4.0767301
H   -0.5684661  -1.3566783   2.9764641
O   -0.1276107   1.1327818   1.6672224
H    0.8045536   1.4054376   1.5728072
H   -0.4793482   0.7765007   0.8296485
H   -0.2383176   0.4954862   2.3978275
58
   Energy =    -1096.114747      kJ/mol
O   -2.5279168  -5.5603100   0.7972826
H   -2.8012673  -4.9898349   0.0791678
H   -3.1697792  -6.2701437   0.7970345
O   -1.4620491   0.4569048   2.5091295
H   -2.2513123  -0.0605857   2.6676171
H   -1.4068999   0.5240308   1.5560797
O    0.5985399  -2.7879808   3.8351674
H   -0.2651623  -3.0964883   3.5618674
H    1.1973949  -3.4853350   3.5688574
O   -1.1148181   0.1623953  -0.4093845
H   -0.3808745   0.6033292  -0.8368834
H   -0.7534665  -0.6732714  -0.1145329
O    1.0312085  -5.5387794  -2.1534131
H    0.4609901  -4.7895308  -2.3246696
H    0.7385072  -6.2087419  -2.7709302
O    2.3252113  -0.1280973   1.2423758
H    2.5630026  -1.0239802   1.0042570
H    2.0976217   0.2883401   0.4113318
O   -0.1980613  -2.3664328   0.4915293
H    0.6990451  -2.6504448   0.6658525
H   -0.7186630  -2.7815401   1.1789237
O   -1.8968852  -3.4199736   2.6421497
H   -2.6232583  -2.7970854   2.6577639
H   -2.2362062  -4.1716396   2.1566492
O    3.3601103  -3.7964307  -1.9838593
H    4.1986826  -4.2075609  -2.1927126
H    2.7141995  -4.4907627  -2.1125198
O    0.4118328  -5.8320399   0.7719366
H    0.6265831  -5.8167594  -0.1605333
H   -0.5447170  -5.8180576   0.7977874
O   -0.3771795  -2.9757533  -2.3568140
H    0.2539582  -2.3942256  -2.7803019
H   -0.3128110  -2.7622086  -1.4261655
O   -3.8562793  -1.2777713   2.5287833
H   -4.0633610  -1.1434402   1.6041625
H   -4.6917987  -1.1617361   2.9807727
O    2.6604473  -2.8819648   0.6978708
H    2.7188896  -3.5939103   1.3347141
H    2.9757050  -3.2657375  -0.1201648
O    1.5856303   0.8944808  -1.4248018
H    1.9513726   1.7083937  -1.7706770
H    1.8288459   0.2297491  -2.0688742
O    2.2466246  -4.9271826   2.7235032
H    2.7062790  -5.6206947   3.1963773
H    1.6400353  -5.3915888   2.1471113
O   -3.1262011  -3.6217519  -1.2297188
H   -2.3691871  -3.4468499  -1.7884588
H   -3.4293333  -2.7553947  -0.9588180
O    2.1005963  -1.3954478  -3.1644503
H    2.6272357  -2.1221644  -2.8322078
H    2.3772197  -1.2958032  -4.0751653
O   -3.8632210  -0.8275777  -0.3440329
H   -4.4762261  -0.3478297  -0.9007356
H   -3.0204533  -0.3983772  -0.4902545
O    0.7611039  -0.4379948   3.1273762
H    1.3811387  -0.3131020   2.3843121
H   -0.1270583  -0.0979073   2.9089866
H    0.7243865  -1.3726896   3.4051945
58
   Energy =    -1095.582664      kJ/mol
O   -0.0638181   3.9330051  -2.9488030
H    0.4151153   4.7212208  -2.6934794
H   -0.6031554   3.7229204  -2.1866803
O    3.6873036   0.2709615  -2.3363839
H    3.7946139   0.9789127  -2.9713177
H    2.8897501  -0.1799759  -2.6128165
O    4.8510117   2.9630259   0.4286195
H    4.4814213   3.4189669  -0.3272720
H    4.4883353   3.4218874   1.1860911
O    0.5210589  -0.3412776  -0.5526250
H    0.9045698   0.5354757  -0.5612463
H    0.5742361  -0.6350248  -1.4618753
O   -1.1835837   4.8236728   2.1030513
H   -1.7852133   5.4765124   2.4603938
H   -1.3077837   4.0540985   2.6581919
O    1.1058465  -0.7115854  -3.4148874
H    0.9761691  -1.4438033  -4.0172926
H    0.8774247   0.0636745  -3.9273783
O    1.5598920   2.3254347  -0.2975372
H    0.7110448   2.7564913  -0.3950045
H    2.1544589   2.8412126  -0.8418850
O    3.4867013   3.8936368  -1.8606315
H    3.5532699   3.5296054  -2.7431852
H    2.9821584   4.6992849  -1.9711711
O   -1.2938834   2.1390367   3.2416821
H   -1.6351329   1.7723663   4.0571286
H   -1.5832706   1.5278259   2.5645354
O    3.5312302   4.3088219   2.6573798
H    2.9571171   3.5778369   2.8852092
H    3.9409230   4.5588046   3.4853362
O   -1.2252292   3.1969722  -0.3699678
H   -1.3231180   3.8099043   0.3584437
H   -1.5966204   2.3771038  -0.0447976
O    3.5925795   2.4100743  -4.3386393
H    2.6973662   2.2980130  -4.6578360
H    4.1135278   2.5475888  -5.1295590
O    2.6939390  -0.4328800   1.5327640
H    1.9672218  -0.6637926   0.9544796
H    2.3549681   0.2834619   2.0692378
O   -1.8919841   0.5686614   0.8718194
H   -2.6562957   0.0208041   0.6942485
H   -1.1715458   0.1280669   0.4216013
O    1.3903211   5.5809814   0.9218995
H    0.5831356   5.3810758   1.3955454
H    2.0889775   5.2692589   1.4968426
O    1.6261766   6.1109639  -1.8606913
H    1.5203032   6.0719683  -0.9103643
H    1.6959633   7.0452465  -2.0558761
O    1.5905957   2.1289027   2.6089953
H    0.6778022   2.1422565   2.8961906
H    1.5465455   2.2725488   1.6638622
O    0.7477585   1.8747373  -4.7391215
H    0.2421219   1.9969632  -5.5423921
H    0.4252165   2.5540795  -4.1472499
O    4.3689379   0.5892696  -0.0107231
H    4.5408764   1.5289153   0.1884972
H    3.7084218   0.2123425   0.6006933
H    4.1010395   0.4673812  -0.9410775
58
   Energy =    -1095.521439      kJ/mol
O    4.3315093  -0.2721628  -3.2822936
H    4.6090937  -0.6949016  -2.4698343
H    3.8298430  -0.9444584  -3.7429462
O    2.5166009  -0.1467703   0.2932357
H    2.0307101  -0.8294184   0.7555700
H    3.3771210  -0.5329776   0.1313707
O   -1.8700160  -1.8681611   0.4321844
H   -1.7835569  -0.9693482   0.1151489
H   -2.6748468  -1.8632411   0.9499435
O    1.1535834   1.7174332  -4.7935554
H    0.3656380   2.1997897  -4.5439047
H    0.8253990   0.9038315  -5.1759147
O    0.9062784  -2.4254587   1.1831306
H   -0.0284410  -2.2755801   1.0428198
H    0.9560907  -2.8375194   2.0454391
O    2.2968656   2.3991471  -0.9773266
H    2.2761916   1.6183444  -0.4243609
H    1.4127221   2.7601219  -0.9153689
O    2.8001109  -3.5047479  -0.8038297
H    2.3501488  -3.8844270  -1.5583024
H    2.0971145  -3.2730641  -0.1972244
O    1.0737565  -0.7181806  -2.1847816
H    1.6788535  -0.6598664  -1.4456548
H    1.5954903  -1.0963932  -2.8923127
O    2.4095781  -2.0261250  -4.4483192
H    2.1160113  -2.9083490  -4.2217126
H    1.7692937  -1.7177731  -5.0892610
O   -0.4052111   3.4686816  -1.0898845
H   -0.6822476   4.2862240  -0.6766940
H   -0.6641532   3.5636012  -2.0062853
O    4.8964430  -1.5828945  -0.7542149
H    4.3334096  -2.3566473  -0.7665138
H    5.7347547  -1.9018475  -0.4205177
O   -1.1934968   3.2258390  -3.9003326
H   -1.6487993   3.8506420  -4.4644001
H   -1.7763569   2.4677248  -3.8630738
O   -1.1406672   0.6030371  -0.9144451
H   -1.0022263   1.5458660  -0.8263603
H   -0.3509159   0.2846650  -1.3512326
O   -2.5748072   0.7460152  -3.5592717
H   -2.1993701   0.5927553  -2.6924328
H   -2.4792940  -0.0910635  -4.0131745
O    1.3274424  -4.4579214  -3.2359378
H    1.2191188  -5.3861427  -3.4421478
H    0.4576143  -4.1709810  -2.9586012
O    0.3141486  -0.7683785  -6.0410955
H    0.2701495  -0.7809747  -6.9970017
H   -0.5144103  -1.1546259  -5.7579800
O   -0.9522678  -2.8484897  -2.2990883
H   -1.4403822  -2.8033351  -1.4771658
H   -0.3010302  -2.1506920  -2.2296671
O   -2.0485322  -1.9187694  -4.8443034
H   -1.7848712  -2.3399948  -4.0264384
H   -2.7845445  -2.4439392  -5.1578857
O    3.0478137   1.8242826  -3.2518786
H    2.7490261   2.0533182  -2.3516263
H    3.5631749   0.9956798  -3.2542963
H    2.2969220   1.7765653  -3.8732241
58
   Energy =    -1095.333048      kJ/mol
O    0.0416772   2.8304183  -1.4641230
H    0.6553901   2.8037718  -0.7302990
H   -0.6965151   2.2923624  -1.1787822
O    2.2133634  -3.1245669  -3.2745382
H    2.9028087  -2.6900020  -2.7728713
H    1.5029134  -3.2508028  -2.6459075
O    0.7034176  -3.0510318   1.3936837
H    1.5734228  -2.6585487   1.4636788
H    0.6664402  -3.6815445   2.1126675
O    3.7297832   2.2834411  -3.1130791
H    4.1256725   1.6089950  -3.6646635
H    4.1394171   2.1633919  -2.2565515
O   -0.0574323  -3.4667152  -1.3797462
H    0.1719061  -3.4471745  -0.4508364
H   -0.5478179  -4.2813118  -1.4883992
O    0.5248568   0.3683847  -4.6050514
H    0.0785907  -0.1295982  -3.9204267
H    1.1304669  -0.2580383  -5.0008821
O   -0.6366586  -0.3266538   1.5309995
H    0.0278468   0.1234990   2.0521964
H   -0.3425924  -1.2369018   1.5022795
O    1.9279434  -0.1236383  -1.1156457
H    1.8442914   0.7280760  -0.6873509
H    1.0560320  -0.3014218  -1.4678031
O    2.1136700   2.3847888   0.4213731
H    2.0444123   2.0284360   1.3068488
H    3.0534587   2.3978220   0.2411549
O   -0.6493360  -0.8148572  -2.3297512
H   -1.2697057  -0.3450581  -1.7727221
H   -0.6552806  -1.7105020  -1.9926514
O   -2.0366894   1.0094383  -0.5339186
H   -1.6879558   0.5989010   0.2570904
H   -2.9460582   1.2138173  -0.3168265
O    4.6616676   0.1344060  -4.8270842
H    3.9806965  -0.3846721  -5.2545039
H    5.3557727   0.2049668  -5.4821343
O    2.4550164  -1.5565986  -5.6582676
H    2.3566924  -2.1863296  -4.9443891
H    2.3033710  -2.0688734  -6.4522634
O    4.3511457  -1.1646921  -2.1895434
H    3.5509912  -0.7046437  -1.9366412
H    4.5591088  -0.8234130  -3.0591014
O    1.7784179   0.8514275   2.8854672
H    2.3218835   0.1168439   2.6010675
H    1.9760142   0.9492356   3.8167248
O    4.8859260   2.0875236  -0.4430739
H    5.2877860   1.2639124  -0.1673487
H    5.5409800   2.7543023  -0.2377411
O    3.0682668  -1.3003150   1.3395357
H    4.0147643  -1.2581589   1.2045666
H    2.6950449  -0.9524054   0.5298965
O    5.8292006  -0.6239005   0.2480582
H    6.6911360  -1.0222278   0.3674486
H    5.5345219  -0.9416180  -0.6052128
O    1.3112431   2.4274746  -3.5283543
H    2.2694572   2.3888257  -3.3480280
H    1.0019929   1.6179746  -3.9769740
H    0.8034874   2.5966098  -2.7124112
58
   Energy =    -1095.255461      kJ/mol
O   -2.0231672  -3.9583752   0.0061143
H   -1.7378264  -4.6158925   0.6402303
H   -2.2837303  -3.2079743   0.5398338
O    0.1153600  -2.7079549  -1.7009622
H    0.3721122  -1.9349354  -1.1985974
H   -0.5367004  -3.1441897  -1.1529040
O   -0.5213424  -1.7430470  -4.3270674
H   -0.0137823  -2.1953137  -5.0006316
H   -0.2240971  -2.1291342  -3.5033968
O   -4.0650007  -4.0507855  -2.0637901
H   -3.3604132  -4.2160625  -1.4376182
H   -4.3487611  -4.9218196  -2.3406130
O   -5.1059597   0.5083972  -3.4740744
H   -4.5592949  -0.2496015  -3.6801008
H   -4.6100572   1.2579358  -3.8028963
O   -2.8573779   2.7479004  -1.4788814
H   -2.9650383   2.9234556  -2.4134620
H   -2.0607218   3.2196299  -1.2366796
O   -4.7912024   1.8495602   0.3816810
H   -4.1400563   2.2746781  -0.1761135
H   -4.3089681   1.6093064   1.1726168
O   -0.9141523   1.1590945  -4.1115749
H   -0.1856506   1.5129930  -3.6017785
H   -0.7021993   0.2322826  -4.2208768
O   -5.4414938  -2.0753494  -0.3468816
H   -4.7152001  -1.9629308   0.2660709
H   -5.1385725  -2.7479347  -0.9565692
O   -3.0716641   1.1316841   2.6634799
H   -2.1758155   1.4355266   2.5186132
H   -3.2679469   1.3855641   3.5650725
O    1.1167828   2.3198270  -2.3089240
H    1.9532557   2.6832684  -2.5988803
H    0.7468872   2.9943574  -1.7396813
O   -3.3384079  -1.7087876  -3.6217013
H   -3.5567439  -2.5487902  -3.2184938
H   -2.4620489  -1.8375034  -3.9840251
O   -2.5190579  -0.1326027  -1.2885521
H   -2.6498106   0.7906396  -1.5039091
H   -2.7507109  -0.6008254  -2.0903972
O   -0.4047362   3.8831845  -0.3525452
H   -0.3603782   4.7920160  -0.0560509
H   -0.3733485   3.3667007   0.4525080
O   -2.9759082  -1.4608234   1.1734681
H   -3.0333971  -0.8016615   1.8648810
H   -2.8088265  -0.9581253   0.3764552
O    0.2842985   0.1333418  -0.4791107
H    0.6973731   0.7469027  -1.0863699
H   -0.6105360   0.0393686  -0.8051343
O   -3.3043661   2.6412460  -4.3499213
H   -3.3757645   3.1896490  -5.1309511
H   -2.4756369   2.1752983  -4.4592465
O   -0.3323336   1.8484338   1.8338384
H    0.3763223   1.8203699   2.4763884
H   -0.0833132   1.2014863   1.1740665
O   -5.8586227   0.2291748  -1.1485576
H   -5.7030863  -0.6895072  -0.8587000
H   -5.4397108   0.8681620  -0.5416031
H   -5.5612833   0.3660354  -2.0678204
58
   Energy =    -1095.255460      kJ/mol
O   -1.9226276  -3.9965786   0.4969007
H   -1.4528435  -4.7657277   0.1750873
H   -1.5771720  -3.8562098   1.3782680
O   -0.3903337  -6.1033289  -0.7890451
H   -0.4118091  -7.0527247  -0.6705644
H    0.5364016  -5.8743227  -0.7214510
O   -3.7858929  -2.6092419  -1.1357292
H   -3.9979408  -1.8052940  -0.6618571
H   -3.2904127  -3.1341529  -0.5073828
O    1.4689124  -2.7357883  -2.6802720
H    1.6450736  -2.0279043  -3.2997224
H    0.8318965  -2.3663488  -2.0690630
O    0.1409529   1.5677313   2.1037306
H    0.3175906   2.1543902   2.8389052
H    0.0348310   2.1506193   1.3521782
O    1.4052683  -0.1341578  -4.1560325
H    1.7408163   0.4476123  -3.4742684
H    1.7980671   0.1931431  -4.9650038
O   -0.4471989  -1.8208476  -0.8025539
H   -1.0375222  -1.0703706  -0.8670047
H   -0.9522852  -2.4832390  -0.3314098
O   -0.6485684  -3.1140131   2.9530003
H    0.2477066  -3.1999696   2.6287257
H   -0.6157668  -3.4632701   3.8433906
O   -0.0817122   2.7916708  -0.5493650
H   -0.2096419   3.6902200  -0.8528359
H    0.6888458   2.4849137  -1.0268499
O   -1.8852905  -0.5805540   2.1312547
H   -1.4644426  -1.3651018   2.4822862
H   -1.2270796   0.1075484   2.2267784
O    1.7318177  -0.3858692   0.5306581
H    0.9937828  -0.8648826   0.1542250
H    1.3324451   0.2113764   1.1628372
O    2.2445238  -4.8721978  -0.8520547
H    3.1110638  -5.2449861  -1.0132646
H    2.1519559  -4.1863914  -1.5130782
O   -1.9180667   0.6369450  -1.2962992
H   -2.6899492   0.5810467  -0.7333390
H   -1.4462564   1.4072385  -0.9802389
O   -1.4931857  -0.5486125  -3.8305277
H   -0.5622025  -0.4394126  -4.0233930
H   -1.6376855  -0.0250085  -3.0426127
O   -4.1072403  -0.1653123   0.4409246
H   -3.4864012  -0.3017498   1.1563230
H   -4.8987128   0.1601210   0.8693119
O    1.9122542  -3.2616516   1.6672103
H    2.1091369  -2.3690447   1.3837648
H    2.0539317  -3.7975320   0.8870750
O    2.2514928   1.3790732  -1.7685648
H    2.2104354   0.7593706  -1.0404616
H    3.1379622   1.7374296  -1.7285159
O   -0.8484068  -4.4958165  -3.2284978
H   -0.0264083  -4.0087299  -3.1744931
H   -0.8119745  -5.1094053  -2.4949907
O   -2.5578463  -2.7058512  -3.2652978
H   -2.1368577  -1.8552488  -3.4920791
H   -1.9032727  -3.4289833  -3.2370341
H   -3.0538098  -2.6436475  -2.4272426
58
   Energy =    -1095.152946      kJ/mol
O   -1.7598032  -4.0910972  -0.1844047
H   -1.4785869  -4.8524164   0.3227064
H   -0.9641383  -3.7861788  -0.6200577
O    0.5542875  -2.8857928  -1.5581950
H    0.6091512  -1.9975390  -1.2062768
H    1.4379928  -3.2387780  -1.4566196
O   -0.5530532  -1.8379880  -4.1122535
H   -0.1605707  -2.2373518  -4.8883445
H   -0.1085912  -2.2577811  -3.3759937
O   -4.1502530  -3.9511143  -1.8658403
H   -3.3810481  -4.1613296  -1.3367045
H   -4.4824903  -4.8011026  -2.1539191
O   -5.1199106   0.6115607  -3.4264667
H   -4.5805949  -0.1608069  -3.5951027
H   -4.6060211   1.3422440  -3.7697901
O   -2.9242027   2.9157680  -1.4721008
H   -3.0038370   3.0418087  -2.4174174
H   -2.1112323   3.3633014  -1.2383400
O   -4.8741906   2.0756202   0.4115005
H   -4.2029853   2.4936221  -0.1275811
H   -4.3944111   1.7226477   1.1605488
O   -0.8847433   1.1110641  -4.0754668
H   -0.6960259   0.1733698  -4.1065543
H   -0.1713970   1.4819693  -3.5564122
O   -5.4925358  -1.8500224  -0.2449708
H   -5.2878220  -2.5616261  -0.8512411
H   -4.7266769  -1.7940359   0.3261482
O   -3.3092519   0.8703727   2.5644968
H   -3.5351671   0.8265604   3.4934177
H   -3.2201422  -0.0439148   2.2961891
O    1.1397646   2.2739656  -2.2760770
H    1.9787952   2.6457913  -2.5474157
H    0.7491632   2.9460186  -1.7178418
O   -3.3627536  -1.6246536  -3.4325512
H   -3.6226130  -2.4472054  -3.0181445
H   -2.4827287  -1.7932371  -3.7686866
O   -2.5515042   0.0461047  -1.1647418
H   -2.8256621  -0.4021781  -1.9645738
H   -2.6809575   0.9751537  -1.3543757
O   -0.3863365   3.9522814  -0.4509674
H   -0.4682247   3.3594606   0.2958318
H   -0.2448091   4.8136595  -0.0587314
O   -2.8457939  -1.6139695   1.1322158
H   -2.4257047  -2.4453786   0.9128186
H   -2.6921893  -1.0588657   0.3679405
O    0.3341926  -0.1201624  -0.7210622
H    0.7542700   0.6005886  -1.1900017
H   -0.5942586  -0.0384730  -0.9382175
O   -3.2493932   2.6550299  -4.3525267
H   -2.4274534   2.1711945  -4.4310732
H   -3.2792161   3.2053251  -5.1349186
O   -0.6842152   1.8687544   1.4836131
H   -1.4968460   1.5467294   1.8732056
H   -0.3130487   1.1067130   1.0393390
O   -5.9185100   0.4256425  -1.1044213
H   -5.5099726   1.0830607  -0.5102125
H   -5.6057939   0.5347264  -2.0222965
H   -5.7676952  -0.4837037  -0.7842179
58
   Energy =    -1095.152945      kJ/mol
O    2.0912235  -3.2365037  -1.7120575
H    1.7088801  -3.3713051  -2.5789447
H    2.7020783  -3.9651702  -1.6036469
O   -3.6093924  -1.0321702  -0.2983990
H   -3.4920443  -0.8458954  -1.2297327
H   -3.3533168  -1.9493641  -0.2033625
O   -0.2661368  -0.1582579   1.7942267
H    0.5743507   0.2955195   1.7349131
H   -0.1189272  -0.9940673   1.3519562
O   -2.7856525  -0.5941233  -3.1421948
H   -2.7021919  -1.4887806  -3.4715484
H   -1.9566421  -0.4251229  -2.6949456
O    3.5343513   1.0129393  -3.4455382
H    3.1786161   1.8985428  -3.3747566
H    4.3887662   1.1303654  -3.8603123
O   -2.1186450   2.7036976  -0.5103909
H   -2.4611745   2.6299757  -1.4009469
H   -1.1709841   2.7747432  -0.6232739
O   -0.4021920  -0.0722247  -1.6707321
H    0.0100501   0.7060205  -1.2962429
H   -0.2121134  -0.7694515  -1.0433596
O   -0.0418325  -2.4058665   0.0661543
H   -0.8072250  -2.9460659  -0.1293199
H    0.6691392  -2.8084045  -0.4321766
O    2.0110619   3.4714665  -3.1108936
H    2.1748139   4.3920342  -3.3148340
H    1.2238780   3.2520582  -3.6089425
O    3.0195763  -0.5148606  -0.9778245
H    3.2630352  -0.0586830  -1.7831077
H    2.7895803  -1.3988420  -1.2633592
O    1.0410182  -0.4102964  -4.1915643
H    1.9033757  -0.0048929  -4.1030266
H    0.6378438  -0.3065072  -3.3298628
O   -2.5050797  -3.7654986  -0.6894715
H   -2.8538751  -4.6087317  -0.4011126
H   -2.4621697  -3.8373166  -1.6428089
O    0.7008220   2.4420943  -0.7064178
H    1.2288194   2.8379763  -1.3994888
H    1.3366982   2.1792515  -0.0412665
O   -3.0618181   2.2957261  -3.2455381
H   -3.8456494   2.6652614  -3.6516212
H   -3.1853510   1.3485542  -3.3043282
O    2.3328640   1.0692755   1.2740857
H    3.0572982   1.2500015   1.8727379
H    2.7100240   0.4948086   0.6080606
O    0.6535601  -3.2795171  -4.3156294
H    0.8007456  -2.3400758  -4.4235078
H    0.9997002  -3.6699641  -5.1178696
O   -0.2974787   2.4191729  -4.4283673
H   -0.0660268   1.5014056  -4.5697336
H   -1.1953339   2.3917561  -4.0982831
O   -2.1946062  -3.5098190  -3.5876271
H   -2.6594197  -4.0260322  -4.2459002
H   -1.2831129  -3.5145371  -3.8791900
O   -2.4020412   0.7264006   0.9459851
H   -1.5455888   0.4092387   1.2896176
H   -2.2872682   1.5111949   0.3775570
H   -2.8810130   0.0166599   0.4779683
58
   Energy =    -1095.129519      kJ/mol
O    4.6110838  -1.0852206  -0.1908623
H    4.0546282  -1.8227146  -0.4404838
H    4.8790518  -1.2803428   0.7068970
O    3.0305564   0.2301441   2.9889348
H    3.7886834  -0.3515711   3.0409167
H    2.5104938   0.0157486   3.7631575
O    0.8575043  -3.2646690   4.9206015
H    0.5038650  -3.9196238   5.5221202
H    0.2916698  -3.3162810   4.1505244
O    1.7645997   0.7013291  -2.4431395
H    1.0089512   1.2423055  -2.2146856
H    1.4019305  -0.1749424  -2.5714768
O    1.0423819  -0.3665394   4.9898844
H    0.9670188  -1.3118191   5.1187954
H    1.0089344  -0.0007728   5.8735966
O    2.7539402   2.2924948   1.0910229
H    2.8567076   1.6930844   1.8299392
H    1.8356745   2.5598281   1.1252613
O    3.2337590  -3.6725371   3.0838937
H    2.5823694  -3.5799480   3.7788542
H    2.7856700  -4.1702184   2.4002411
O    1.2969662  -1.0925180   1.0193936
H    1.9047201  -0.6795174   1.6325143
H    1.8493998  -1.6543488   0.4762411
O    2.5973296  -2.9939073  -0.8276916
H    1.9424934  -2.8046835  -1.4994321
H    2.2487938  -3.7528249  -0.3603393
O   -0.0996046   2.9414767   1.2408285
H   -0.3826626   2.2501031   1.8389355
H   -0.3618527   3.7541908   1.6727694
O    5.1853553  -1.6875314   2.5948324
H    6.0401221  -1.8830650   2.9782272
H    4.6479095  -2.4507775   2.8056847
O   -0.5364533   2.2325196  -1.5217744
H   -0.9806547   2.9145358  -2.0251532
H   -0.4133206   2.6169266  -0.6540642
O   -0.8053542   0.7942016   2.9664072
H   -0.2612591   0.3770188   3.6340674
H   -1.4659019   0.1363420   2.7501927
O   -1.0815454  -0.5027153  -0.4941917
H   -1.0744523   0.3972033  -0.8196875
H   -0.2910767  -0.5701725   0.0410279
O    1.4533175  -4.9506211   1.0033272
H    1.2304205  -5.8785376   0.9316398
H    0.6702707  -4.5440336   1.3739694
O    0.4828224  -1.9735984  -2.5792065
H    0.0132113  -2.3484940  -3.3240353
H   -0.2068612  -1.6680345  -1.9902935
O   -0.4311118  -3.0949166   2.3126929
H    0.1465100  -2.4229188   1.9512745
H   -1.3105406  -2.7281479   2.2236032
O   -2.7310302  -1.2413182   1.8570980
H   -2.4424801  -0.9832062   0.9819019
H   -3.6863034  -1.2011114   1.8160152
O    3.6096128   1.0527931  -0.8551491
H    4.0233146   0.2117301  -0.5837647
H    2.8962326   0.9038259  -1.5040582
H    3.2872842   1.5547340  -0.0829151
58
   Energy =    -1094.968669      kJ/mol
O   -1.0144134   4.2286107   3.5425410
H   -1.7386392   4.7637352   3.8665623
H   -1.0629212   4.3110132   2.5903288
O    1.8638669   4.2843756   4.1008353
H    0.9154599   4.3060993   3.9747267
H    2.0789308   5.1487797   4.4506987
O    3.1163988   3.5061769   1.5417021
H    2.7333697   3.8680371   2.3405746
H    3.8820547   3.0175260   1.8431031
O    3.3584727   1.9071702   4.8679603
H    2.8571023   2.7115037   4.7355720
H    3.5779523   1.9122013   5.7994401
O    3.9571283  -0.2047715   0.6993668
H    4.4352524   0.4141957   1.2508451
H    3.9531021   0.2003456  -0.1676483
O    0.1308476  -1.6198811   0.3696796
H    0.2864052  -1.0422328  -0.3772980
H   -0.7222329  -1.3490585   0.7084420
O    0.9384114   0.2974681  -1.5599110
H    0.3699478   0.8130074  -2.1316798
H    1.8222465   0.4652253  -1.8863223
O    2.7836812   3.6092394  -1.3551233
H    1.9337067   3.9794642  -1.5924591
H    2.8658003   3.7797645  -0.4170248
O    1.5710535  -0.2499393   3.9781629
H    2.1786377   0.4158189   4.2998129
H    0.7412135   0.2145946   3.8712754
O   -2.3632909  -0.6142719   1.4977271
H   -2.0061981  -0.0966953   2.2191496
H   -3.0720091  -1.1207414   1.8940331
O    0.0668691   4.5070629  -2.1185107
H   -0.0713326   5.2209018  -2.7407532
H   -0.3327780   3.7443789  -2.5361787
O    5.1656074   1.6398866   2.5788865
H    6.0988127   1.6674707   2.7891680
H    4.7284114   1.6285107   3.4301100
O    1.0033305   1.5772078   1.0427233
H    1.8055166   2.0909773   1.1343182
H    1.0545607   1.2080314   0.1612838
O   -1.0714270   1.9346947  -2.9305833
H   -1.5770305   1.6658056  -3.6973394
H   -1.6600068   1.7851247  -2.1909523
O   -0.8451321   1.2395253   3.1809684
H   -1.0671364   2.1255714   3.4664288
H   -0.2625129   1.3677847   2.4326665
O   -0.7797261   3.9190771   0.6811123
H   -0.1455948   3.2048965   0.7417327
H   -0.6056719   4.3225423  -0.1690478
O    3.7551658   1.0065966  -1.9131683
H    3.5374853   1.9339517  -1.8210869
H    4.3734626   0.9769272  -2.6430177
O   -2.5145668   1.6566240  -0.4727123
H   -2.1220039   2.3744539   0.0237411
H   -2.5360559   0.9236437   0.1422100
O    2.1045887  -1.3472098   1.8264160
H    1.8893670  -0.9009120   2.6670608
H    1.3153672  -1.4346294   1.2592538
H    2.8289257  -0.8909193   1.3580993
58
   Energy =    -1094.932789      kJ/mol
O    2.2681795   3.7461898   0.8087233
H    2.7406692   3.1981788   0.1823938
H    2.8271818   3.7589392   1.5853861
O    3.6764234   3.6504566   3.3473069
H    4.4492734   4.1350202   3.6367066
H    3.8114845   2.7632703   3.6797374
O   -0.2863293   4.9759830   0.7592116
H   -0.7014606   4.6558043  -0.0414149
H    0.6264485   4.6986410   0.6832551
O    0.5969801   0.9515388   4.3108597
H   -0.2304371   0.5926328   4.6308887
H    0.4373791   1.1326539   3.3848057
O   -0.3312009  -1.2845987  -1.6541238
H    0.1214139  -1.6681841  -0.9032221
H   -0.0926555  -1.8471486  -2.3906596
O   -2.2347672   0.0710200   4.5507871
H   -2.1527630  -0.5033740   3.7897365
H   -2.8316696  -0.3926883   5.1377567
O    0.3748614   1.6089995   1.5392771
H   -0.4711253   1.6575462   1.0945288
H    0.8474073   2.3858310   1.2408069
O    3.2744099   1.6386824  -0.9659384
H    4.0645855   1.5055302  -1.4891440
H    3.3268357   0.9740826  -0.2793453
O   -2.9709220  -0.7628649  -0.5492515
H   -2.2161131  -1.0281466  -1.0743613
H   -3.7223514  -1.1523236  -0.9959360
O    0.4701169   1.5829504  -1.9732519
H    1.3926444   1.6009219  -1.7193399
H    0.2163185   0.6640518  -1.8892102
O    0.8714519  -2.2128294   0.8336571
H    1.1821635  -3.0852643   1.0748353
H    1.5857236  -1.6267039   1.0829041
O    3.4958589   0.8744402   4.2532408
H    3.9257957   0.4332131   4.9855824
H    2.5614062   0.8083682   4.4489037
O   -2.3275515   1.8678939   0.4170298
H   -2.6183011   1.0508230   0.0124174
H   -2.1921251   2.4646981  -0.3187253
O   -2.6386063   2.6183984   3.1246661
H   -2.6654895   2.2946335   2.2244968
H   -2.5592110   1.8296182   3.6607384
O   -1.3698622   3.7168921  -1.6257477
H   -1.6744404   4.1137502  -2.4415829
H   -0.7272970   3.0638159  -1.9022485
O    2.7715710  -0.0361774   1.4370106
H    3.2072946   0.0989684   2.2782786
H    1.9828534   0.5035942   1.4862270
O   -1.6864293  -1.2759050   2.1071804
H   -2.2105088  -1.1679955   1.3137402
H   -0.8387158  -1.5902932   1.7935035
O    0.9301509   3.8708089   4.4547439
H    1.8226783   3.9761667   4.1258888
H    0.8231621   2.9255193   4.5588223
O   -1.0197942   4.4670882   3.0496899
H   -0.2395777   4.2645024   3.5996052
H   -0.7625254   4.6713214   2.1308389
H   -1.6739480   3.7437568   3.0822500
58
   Energy =    -1094.800534      kJ/mol
O    1.4350823  -1.5440991   2.6822943
H    1.7564967  -2.3847706   3.0075870
H    1.8191618  -1.4621724   1.8095846
O    2.6465661   0.9658645   3.7410427
H    2.0067418   1.6611235   3.5890856
H    2.1997395   0.1650382   3.4674108
O    1.2142590   3.4158075   3.0082125
H    1.9626481   4.0115703   2.9793724
H    0.4500799   3.9916597   3.0248166
O    5.0064320   2.1627296   2.7127081
H    4.2801297   1.7048034   3.1353663
H    5.7796167   1.8955612   3.2093545
O    2.6323224   4.8862860  -0.1481083
H    3.0026934   4.9220802   0.7335920
H    1.7387325   5.2133058  -0.0460968
O    1.5343114   1.9463326  -2.7728773
H    1.2743931   1.0256085  -2.7491944
H    0.7616878   2.4213525  -2.4674921
O   -0.5204844   3.3889112  -1.4623456
H   -1.4258047   3.0799832  -1.4338868
H   -0.5490533   4.2527603  -1.0514930
O   -1.2874629   4.8849230   2.5962408
H   -1.8211390   5.2960624   3.2759507
H   -1.7952125   4.1214890   2.3219961
O    4.5251875   1.2870762  -0.0308279
H    4.7124247   1.5370658   0.8737707
H    3.9188591   0.5505243   0.0447268
O    0.6023248  -0.8217986  -2.5202808
H    0.5888727  -1.4309872  -3.2582236
H   -0.2827761  -0.8637473  -2.1587730
O   -2.5863564   2.5466312   1.6130899
H   -2.8903423   2.4417248   0.7117362
H   -2.1986566   1.7003514   1.8352400
O    3.7533107   4.7911414   2.5135738
H    4.2819080   3.9984151   2.6031345
H    4.2789371   5.4773115   2.9243521
O    0.9842766   1.9238725   0.5614144
H    0.4737697   2.4497086  -0.0539964
H    1.1060724   2.4941271   1.3202469
O   -3.0712443   2.0466843  -1.2975386
H   -2.8303739   1.1221771  -1.3533879
H   -3.8630574   2.1205823  -1.8299128
O    2.2237238  -0.5802029  -0.0171333
H    1.8026528   0.2625307   0.1512427
H    1.8517843  -0.8718892  -0.8492579
O   -0.9663682  -0.0326935   1.5856726
H   -0.4642073  -0.6556509   2.1106581
H   -0.3186842   0.6048777   1.2859068
O   -0.1138280   5.7901621   0.1197531
H   -0.5567136   5.6257065   0.9520139
H   -0.3535265   6.6887946  -0.1057588
O   -1.9704895  -0.7013495  -1.0656333
H   -1.6657642  -0.5875127  -0.1656138
H   -2.5633592  -1.4514762  -1.0248080
O    3.3707119   2.9420712  -1.4535052
H    3.0564543   3.7094714  -0.9391855
H    3.8180977   2.2907542  -0.8809514
H    2.6430600   2.5307607  -1.9570247
58
   Energy =    -1094.496203      kJ/mol
O    3.3627020   2.5806503   1.2877142
H    3.9677396   1.9243267   0.9427215
H    3.5554344   2.6153110   2.2244661
O    3.5321172   2.6168855   4.1837883
H    4.2045854   2.9472727   4.7791723
H    3.3548554   1.7283533   4.4919117
O    1.4254020   4.2344979   0.0583014
H    2.1788355   3.7551968   0.4024811
H    1.2851170   3.8661807  -0.8137730
O   -0.2204472   0.5851094   3.7870534
H    0.0880244   0.7059618   2.8892275
H   -1.1566504   0.4082886   3.6970020
O    1.0277557  -2.1749207  -2.1150267
H    1.5186460  -2.8289945  -2.6120834
H    1.5682855  -1.3863336  -2.1575622
O   -2.9781040   0.2159859   2.7450671
H   -3.8377894   0.0884476   3.1457242
H   -2.8558044  -0.5539809   2.1900489
O    0.8786532   1.0342606   1.1306259
H    1.7293356   1.4708967   1.1698622
H    1.0884322   0.1151838   0.9658781
O    4.6736529   0.3000835   0.0724289
H    5.5741364   0.0237117  -0.0966846
H    4.3605004  -0.3029067   0.7463647
O   -1.7502523  -1.5078627  -1.8312266
H   -0.8788568  -1.8123768  -2.0837982
H   -2.2938301  -1.6712453  -2.6017333
O    2.4624614   0.2534695  -1.8879543
H    2.1821392   1.1448397  -2.0946666
H    3.2306073   0.3674843  -1.3286656
O    0.8560510  -1.8547226   0.8196998
H    0.9495089  -2.0761793  -0.1066229
H   -0.0716780  -1.9959198   1.0074058
O    2.4730257  -0.0333112   4.7486085
H    1.5368150   0.0599545   4.5735022
H    2.5167726  -0.5786786   5.5337912
O   -1.0213341   1.2553003  -1.0972722
H   -0.3419133   1.1040237  -0.4404966
H   -1.2773176   0.3787219  -1.3835132
O   -2.1975865   2.6241879   1.2219688
H   -1.9584713   2.1898326   0.4034270
H   -2.5088021   1.9168891   1.7865257
O    1.0190857   2.8520245  -2.4802766
H    0.2153950   2.4015807  -2.2213692
H    0.8065915   3.2570654  -3.3208950
O    3.3814893  -1.2100811   2.1288002
H    2.5754146  -1.5963163   1.7868685
H    3.1421767  -0.8851444   2.9965542
O   -2.1948532  -2.0077935   1.0101015
H   -2.2092391  -1.8961932   0.0597386
H   -2.5690683  -2.8765912   1.1550317
O    0.6836268   3.3822771   3.9661192
H    1.6309989   3.2867356   4.0620844
H    0.3411244   2.4952886   4.0747236
O   -0.2991464   4.0865452   1.8084602
H    0.3626477   4.1277686   1.0925589
H   -1.0413068   3.4988689   1.5717743
H    0.1089904   3.8194020   2.6535901
58
   Energy =    -1094.396619      kJ/mol
O   -0.0494332  -1.9239367  -3.2513023
H   -0.9819834  -2.0940556  -3.1199212
H    0.1516892  -2.3296163  -4.0944067
O    0.0961417  -2.8609524   2.9556646
H   -0.7860330  -2.5214379   2.8061688
H    0.2098594  -3.5355497   2.2864576
O    2.8383441  -0.6833177   0.8983540
H    2.4699381  -1.3165731   0.2826302
H    2.9650425   0.1102957   0.3787613
O   -2.3853688  -1.4769366   2.1506308
H   -1.7697234  -1.0441340   1.5594338
H   -2.7072268  -0.7756581   2.7167291
O   -1.4135436   2.6697005  -2.8393895
H   -1.5895974   3.1980557  -3.6176549
H   -1.4386569   3.2944801  -2.1149096
O    0.1279950   1.1654704   3.3053530
H   -0.8196831   1.1535158   3.4380729
H    0.2499987   1.6563524   2.4929484
O   -0.5535394  -0.3988562   0.2657107
H   -0.0636113   0.4195831   0.3430341
H    0.0832648  -1.0283223  -0.0720823
O    1.3139925  -2.4273624  -0.7396710
H    1.0063617  -3.2490799  -0.3575782
H    0.9420982  -2.4190773  -1.6214177
O   -1.5608156   4.0365583  -0.2591353
H   -1.5970342   4.9560542   0.0036702
H   -2.3075836   3.6317611   0.1816911
O    2.9052442   1.6603154  -0.8601990
H    3.6747629   2.0613913  -1.2637215
H    2.3624975   1.3863384  -1.5992618
O   -2.7985701   0.5327497  -1.3400657
H   -2.0420019   0.2118752  -0.8496624
H   -2.4375619   1.1902232  -1.9344166
O    0.1902165  -4.7153100   0.6709438
H   -0.7137829  -4.5240832   0.4218079
H    0.2423544  -5.6708873   0.6687210
O    0.5451270   2.2535890   0.7223163
H   -0.0154896   2.9254467   0.3348018
H    1.3463019   2.2792670   0.1995251
O   -2.8097543   1.2054791   3.4346456
H   -3.1957250   1.6549038   2.6830504
H   -3.3210263   1.5097337   4.1842331
O    0.8944485   0.8235047  -2.6746091
H    0.1521382   1.4097921  -2.8198458
H    0.5685981  -0.0415470  -2.9223153
O   -2.8689913  -2.2009376  -2.5174245
H   -3.6594022  -2.4623742  -2.9893915
H   -3.0516289  -1.3101412  -2.2191351
O   -3.7335515   2.3291439   0.8571741
H   -4.6619895   2.5406205   0.7616129
H   -3.5671122   1.6708051   0.1828305
O   -2.3808427  -3.6420433   0.0634957
H   -2.5687006  -2.9814812   0.7299928
H   -2.5776519  -3.2078747  -0.7663327
O    1.5197001  -0.8472894   2.9695104
H    2.0526255  -0.7635628   2.1563893
H    0.9668879  -0.0562891   3.1140888
H    0.9795763  -1.6598794   2.9572840
58
   Energy =    -1094.179063      kJ/mol
O    0.4857752   3.9859207   0.7716350
H    0.8236464   3.4372949   0.0640306
H    1.2438196   4.1462651   1.3333375
O    2.5502774   4.1464041   2.8439782
H    2.6672183   3.2416097   3.1329821
H    3.4347364   4.5118218   2.8366692
O   -2.1626622   4.5579908   1.6412664
H   -2.7364443   3.9894771   1.1280243
H   -1.3044011   4.4687454   1.2274134
O    1.2971638   2.3722493   6.5186420
H    1.9738950   2.4222155   7.1934676
H    1.7429414   1.9967642   5.7596001
O   -0.9956954  -1.6911801  -0.4300506
H   -0.1634042  -1.3678779  -0.0856404
H   -0.7474449  -2.3599742  -1.0679671
O   -0.9905809   0.5397356   6.3063595
H   -1.2123199   0.1406570   7.1474418
H   -0.2515297   1.1154789   6.5017417
O   -0.3116658   1.7047020   2.4613246
H   -1.2485990   1.5141610   2.4200754
H   -0.1976239   2.4694767   1.8974404
O    1.2368494   1.9289368  -1.1466689
H    1.8402957   1.8875994  -1.8882855
H    1.4623640   1.1682409  -0.6115650
O   -2.4516650  -1.7787483   2.0824046
H   -3.0231403  -2.5411802   2.1716500
H   -2.0320938  -1.8922720   1.2298065
O   -1.6872749   1.1801849  -1.1215998
H   -1.5859709   0.2365036  -0.9989040
H   -0.7951837   1.5023956  -1.2488982
O    2.4842213  -1.4459017   3.2632068
H    2.9888227  -2.2104517   3.5401398
H    1.6071400  -1.5975020   3.6147705
O    2.1717945   1.4492694   3.9177990
H    1.2960277   1.4857388   3.5336718
H    2.4541578   0.5445502   3.7851133
O   -3.1528240   0.9858380   2.4499865
H   -3.0783489   0.0608013   2.2162947
H   -3.4983669   1.4049593   1.6620850
O   -2.8867609   2.2725109   4.9407779
H   -3.0881813   1.7624805   4.1564629
H   -2.2956436   1.7135912   5.4448021
O   -3.7516777   2.6444326   0.1329752
H   -4.4997490   2.8296802  -0.4344082
H   -3.1285547   2.1892519  -0.4330456
O    1.2229358  -0.2543765   0.8123396
H    0.6708155   0.3064752   1.3568209
H    1.7655733  -0.7353598   1.4368802
O   -0.2528990  -1.3242724   4.0591740
H   -1.0114980  -1.4577953   3.4912388
H   -0.5634352  -0.7237873   4.7365485
O    0.3793683   4.6234686   4.7981972
H    0.6405125   3.9770705   5.4538071
H    1.0735537   4.5913239   4.1402272
O   -1.9619030   4.3924694   4.0820305
H   -2.0568671   4.4557037   3.1129233
H   -2.3376938   3.5583235   4.4213940
H   -1.0310269   4.4987628   4.3547156
58
   Energy =    -1094.060453      kJ/mol
O   -2.5140355   1.1837853   0.2349880
H   -2.3771494   0.2369557   0.2600285
H   -2.0202586   1.5171669   0.9839155
O    3.0935141   0.3103085  -3.0231778
H    3.2910698   0.9854173  -2.3742933
H    3.0234764  -0.4974755  -2.5148167
O    3.2910415  -1.9285855   1.3192231
H    3.4194070  -1.0095032   1.5530204
H    3.9555948  -2.3988670   1.8222694
O   -0.2673042   4.3183525  -1.2746026
H    0.4370899   4.3986371  -1.9174357
H    0.1585379   4.4740067  -0.4318206
O    2.6655043  -2.1935410  -1.5021176
H    3.0369615  -2.9931220  -1.8743284
H    2.9562817  -2.1960950  -0.5903647
O   -0.8037722   0.9822550  -3.4517454
H   -0.0473095   1.2696397  -3.9626518
H   -0.5031531   0.1929319  -3.0018027
O    0.3701689  -1.7309730   2.1516239
H    1.2642156  -1.9372598   1.8796356
H    0.4762539  -1.1142709   2.8756928
O    0.9135147   1.2032706  -0.2145576
H    0.6637365   0.4533584  -0.7540887
H    1.5395074   1.6875979  -0.7525273
O   -0.4142584   2.1961249   2.1034570
H   -0.0824007   1.7015045   2.8525047
H    0.0334797   1.8159487   1.3479122
O    0.0031978  -1.1202136  -1.7560924
H   -0.6007410  -1.4683075  -1.1003945
H    0.7900741  -1.6574330  -1.6662469
O   -1.8646752  -1.6582571   0.4088257
H   -2.4766705  -2.3741326   0.5786350
H   -1.1855672  -1.7603993   1.0753319
O    1.7891982   4.3608749  -3.3126530
H    1.6993607   3.6404555  -3.9361724
H    1.9934936   5.1227350  -3.8545791
O    1.6014199   1.9020264  -4.8509855
H    1.7847655   1.6999254  -5.7682591
H    2.1777823   1.3189676  -4.3573256
O    3.1354233   2.6826465  -1.3401050
H    2.8388126   3.3546822  -1.9534902
H    3.4149424   3.1712154  -0.5661407
O    1.0224088   0.4952428   4.0709991
H    1.2721556   0.5214442   4.9944661
H    1.8351279   0.6726501   3.5978548
O    0.8476677   4.7459802   1.4357531
H    0.3729318   3.9862054   1.7722341
H    0.4528833   5.4932849   1.8846764
O    3.0006527   0.9293827   1.9196160
H    3.4299575   1.7825418   1.8590496
H    2.3297112   0.9497947   1.2375075
O    3.6387355   3.8192424   1.3069162
H    2.7940058   4.2462493   1.4481538
H    4.2838109   4.4585917   1.6085143
O   -1.7968388   2.4515258  -1.7558153
H   -2.0598973   1.9467528  -0.9632309
H   -1.1923215   3.1823046  -1.5262356
H   -1.4067129   1.8685105  -2.4341078
58
   Energy =    -1093.873981      kJ/mol
O    4.5961962  -1.1469172  -0.2720483
H    4.8031849  -1.3019172   0.6493539
H    4.0224355  -1.8735414  -0.5142613
O    2.8980618   0.2747964   3.0231907
H    3.6336836  -0.3373384   3.0215055
H    2.4023761   0.0515553   3.8107886
O    0.8544435  -3.2403550   4.9206761
H    0.4720835  -3.9001434   5.4988900
H    0.3551484  -3.3158720   4.1077476
O    1.7003205   0.7731136  -2.4435574
H    1.3100131  -0.0932927  -2.5569220
H    0.9669956   1.3356546  -2.1952965
O    0.9642730  -0.3401607   5.0721230
H    0.9086844  -1.2899880   5.1750269
H    0.9497214  -0.0009487   5.9668714
O    2.7909446   2.2993653   1.0769381
H    1.8954898   2.6342503   1.1201130
H    2.8666717   1.7194474   1.8344418
O    3.2951904  -3.7876363   3.1819215
H    2.6240915  -3.6518107   3.8505237
H    2.8784574  -4.3583877   2.5366094
O    1.3613019  -1.0137450   0.8804567
H    1.7493515  -0.4892868   1.5806083
H    0.5824034  -0.5237660   0.6176091
O    2.3612577  -3.0878771  -0.7481347
H    2.0293178  -2.4166580  -0.1522051
H    2.2133386  -3.9128262  -0.2861496
O   -0.0423952   3.0546151   1.2971846
H   -0.3049608   3.8541129   1.7529408
H   -0.3264087   2.3457301   1.8739599
O    5.0338654  -1.6432842   2.5596236
H    5.8975006  -1.7659776   2.9532374
H    4.5484816  -2.4335509   2.7957005
O   -0.5426943   2.3437412  -1.4558481
H   -0.9937381   3.0310092  -1.9458212
H   -0.4101122   2.7179074  -0.5850595
O   -0.6673159   0.7750605   2.8702678
H   -0.2208718   0.4138174   3.6358018
H   -1.3430546   0.1306156   2.6606984
O   -1.1854562  -0.3866403  -0.5595922
H   -0.7966334  -0.9239897  -1.2494644
H   -1.1240338   0.5092619  -0.8904060
O    1.5846465  -5.2467411   1.1630948
H    1.3294385  -6.1659561   1.0871741
H    0.7950249  -4.8036412   1.4729520
O    0.4247649  -1.8470898  -2.5748708
H    0.2679595  -2.3293021  -3.3864955
H    1.0589733  -2.3815100  -2.0973502
O   -0.2464803  -3.1917373   2.2193313
H   -1.1219742  -2.8175476   2.1226679
H    0.3385017  -2.5319491   1.8474081
O   -2.5343055  -1.3019538   1.7982145
H   -2.2762508  -1.0071663   0.9250825
H   -3.4910944  -1.3019755   1.7780578
O    3.5792656   1.0138928  -0.8694614
H    2.8496870   0.8924282  -1.5059731
H    3.2867024   1.5179310  -0.0868134
H    3.9725298   0.1583254  -0.6134668
58
   Energy =    -1093.829472      kJ/mol
O   -0.0830349  -2.9724715  -4.0380888
H    0.2515341  -3.7579469  -4.4704580
H   -0.9935790  -2.9099330  -4.3259249
O   -3.8823919  -0.5939634   0.8683103
H   -3.6672791  -1.5228702   0.7863961
H   -4.3480739  -0.3835891   0.0591538
O    0.0612524   0.0333805   0.2778671
H    0.6973764   0.4856617  -0.2758829
H   -0.1766583  -0.7485431  -0.2199735
O   -4.9558850   0.0173974  -1.8395791
H   -4.0318477   0.1296931  -2.0618309
H   -5.1603769  -0.8774860  -2.1101675
O   -0.1297354   1.3875816  -6.1207060
H    0.3163685   1.4990106  -6.9600070
H   -0.3043035   2.2797954  -5.8218218
O   -2.6511239   3.0719179  -0.2114650
H   -3.4559184   3.0569629  -0.7290879
H   -1.9517019   3.1614153  -0.8584970
O   -2.1750438   0.4377714  -2.4162721
H   -2.2484938   0.3803853  -3.3687232
H   -1.5985065   1.1865028  -2.2650859
O   -1.0964243  -2.0772859  -1.3941280
H   -0.6748993  -2.5170853  -2.1321961
H   -1.5055132  -1.3023673  -1.7788338
O   -1.1206878   3.8199135  -4.8186460
H   -2.0697829   3.7046450  -4.7764231
H   -1.0011265   4.7422839  -5.0440106
O    0.9737802  -0.2213678  -3.9134298
H    0.6966257  -1.1284774  -4.0406656
H    0.6643103   0.2356396  -4.6952379
O   -2.7864395   0.3825595  -5.2757659
H   -3.2770684   1.2005976  -5.1986403
H   -1.9733878   0.6312917  -5.7150044
O   -3.2514618  -3.3640307   0.0188915
H   -2.9877177  -4.1168112   0.5476750
H   -2.4410682  -3.0646848  -0.3928188
O   -0.5490366   2.8837043  -2.0935667
H   -0.5610569   3.2466584  -2.9789881
H    0.3281529   2.5131193  -1.9984013
O   -5.0795334   2.9022207  -1.8882078
H   -5.8802261   3.2947445  -1.5408355
H   -5.2220435   1.9590407  -1.8110484
O    1.8316773   1.2819252  -1.6807821
H    2.7806455   1.3931172  -1.6264974
H    1.6986367   0.7318172  -2.4524898
O   -2.8529419  -2.4279458  -4.4928443
H   -2.9980504  -1.5392591  -4.8169287
H   -3.5657559  -2.5758365  -3.8716552
O   -3.9344558   3.0605923  -4.6309507
H   -4.3316853   3.0393709  -3.7605430
H   -4.6160419   3.4229520  -5.1966248
O   -4.9298422  -2.8883123  -2.3837199
H   -4.4610817  -3.2062891  -1.6123539
H   -5.6086426  -3.5447713  -2.5390998
O   -2.0417201   1.0363154   1.0512874
H   -2.2746719   1.8451499   0.5576216
H   -2.7550845   0.3724178   1.0009208
H   -1.1916223   0.6671123   0.7459870
58
   Energy =    -1093.711513      kJ/mol
O   -2.1004221  -0.8937619  -0.8521963
H   -2.1452647  -1.4383462  -0.0665320
H   -1.1783110  -0.9165520  -1.1072315
O   -3.3208074  -1.6787137  -3.3532626
H   -3.1193690  -1.3844542  -2.4651831
H   -4.2769415  -1.6806859  -3.3939440
O   -1.4704672   1.9660202  -1.0861128
H   -0.9736471   2.1785828  -0.2962785
H   -1.8160236   1.0886259  -0.9229523
O    1.0049127  -1.6410652  -4.1771594
H    0.9928789  -1.2823858  -3.2899979
H    1.8482488  -1.3652460  -4.5357108
O    2.9153518  -1.6379784   2.2051928
H    3.5418616  -1.0468266   1.7882082
H    3.3262040  -1.8750121   3.0363768
O    3.6968374  -0.2312577  -4.1993312
H    4.4426767  -0.1383507  -4.7917358
H    4.0351803  -0.7461311  -3.4670193
O    0.7578301  -0.6901092  -1.4734764
H    1.1843040  -1.4102523  -1.0094020
H    1.1753686   0.0984810  -1.1275885
O   -1.6252599  -2.7038422   1.4486842
H   -1.2674110  -3.4215215   0.9264470
H   -2.2252257  -3.1291108   2.0610884
O    4.5195305   0.0766305   0.4446321
H    4.6255858  -0.4941617  -0.3161568
H    5.3779868   0.4834161   0.5605180
O    0.2102090  -0.4824326   2.0769011
H   -0.3817520  -1.2250549   1.9588099
H    1.0716791  -0.8801625   2.2015266
O    2.1589656  -2.9349803  -0.2959515
H    1.4322534  -3.5561631  -0.2526782
H    2.3382559  -2.7119599   0.6172670
O   -0.9857577  -3.5909905  -3.0345427
H   -0.3172442  -3.0995751  -3.5114618
H   -1.7971229  -3.1095246  -3.1949431
O    2.2360753   1.6699235  -0.4959258
H    2.9850305   1.2752534  -0.0496603
H    1.6659725   1.9694931   0.2119528
O    1.9556346   1.9600744  -3.2983997
H    2.5102034   1.2789020  -3.6782798
H    2.1707349   1.9518077  -2.3659219
O    0.0979008   2.2598649   1.3692422
H    0.0634620   1.3804247   1.7450749
H   -0.0812743   2.8428073   2.1067553
O   -0.3076556  -4.5138434  -0.4124539
H   -0.5645576  -4.2521815  -1.2964141
H   -0.3353260  -5.4703161  -0.4281256
O    4.3819400  -1.8436288  -1.8108934
H    5.0414845  -2.5231298  -1.9492069
H    3.6394724  -2.3058936  -1.4224291
O   -1.3376318   0.0383217  -4.6440110
H   -0.5984003  -0.5694452  -4.6412810
H   -2.0702888  -0.4739801  -4.3025262
O   -0.5086817   1.9669106  -3.3491274
H    0.4670472   1.9645375  -3.3375909
H   -0.8590568   1.2111143  -3.8572562
H   -0.8738773   1.9856931  -2.4444368
58
   Energy =    -1093.560912      kJ/mol
O    0.1676758  -1.9836474  -3.4365370
H    0.6043036  -2.2524146  -4.2446037
H    0.4150002  -1.0659909  -3.3243389
O    0.0756631  -2.8565677   2.9401894
H   -0.8013321  -2.4872868   2.8383947
H    0.1262733  -3.5411514   2.2733799
O    2.8451706  -0.8073828   0.7854026
H    2.9475190  -0.0039245   0.2756666
H    2.4007864  -1.4126176   0.1920522
O   -2.3602666  -1.3538202   2.2725096
H   -1.7486633  -0.9382576   1.6649733
H   -2.6360281  -0.6470176   2.8558079
O   -1.3958219   2.6775135  -2.7464936
H   -1.5690488   3.1889652  -3.5365954
H   -1.5253878   3.2958068  -2.0276213
O    0.2838870   1.1843373   3.3160154
H   -0.6539073   1.2004470   3.5061040
H    0.3788142   1.7251011   2.5321694
O   -0.4945042  -0.3115197   0.2984568
H   -1.1544712  -0.1194556  -0.3674307
H    0.0219054  -1.0254928  -0.0749263
O    1.1500473  -2.4987190  -0.7215606
H    0.8147012  -3.3201478  -0.3628839
H    0.8959769  -2.5186196  -1.6440049
O   -1.8221295   4.0452140  -0.2043447
H   -1.9543519   4.9509709   0.0748915
H   -2.5353964   3.5601374   0.2101457
O    2.9017219   1.6425254  -0.8140858
H    2.2555135   2.1083679  -0.2837494
H    3.6437476   2.2442130  -0.8708409
O   -2.7322620   0.4907860  -1.3554296
H   -2.8235886  -0.3170662  -1.8602914
H   -2.3734778   1.1230414  -1.9778268
O   -0.0512928  -4.7428071   0.6777881
H   -0.9504916  -4.4921408   0.4669345
H   -0.0660048  -5.6996094   0.6906013
O    0.4910176   2.4205762   0.6288393
H    0.1560202   1.5450769   0.4361505
H   -0.2155772   3.0104967   0.3669829
O   -2.6507193   1.3583411   3.5400621
H   -3.0745712   1.6945016   2.7506339
H   -3.1691359   1.7153677   4.2609141
O    0.7750581   0.7043347  -2.7625597
H    1.5010499   1.0125896  -2.2205578
H    0.1565561   1.4345458  -2.7724760
O   -2.5889830  -2.1657703  -2.5306161
H   -3.1557139  -2.6306010  -3.1459207
H   -1.7210320  -2.1988437  -2.9323851
O   -3.7243094   2.0621714   0.8782143
H   -3.4824145   1.4371957   0.1950280
H   -4.6761736   2.1345469   0.8106293
O   -2.5618281  -3.4832457   0.1380564
H   -2.6238158  -3.0262289  -0.7004806
H   -2.7024830  -2.8006790   0.7939299
O    1.5558103  -0.8874956   2.8828010
H    1.0417284  -0.0742485   3.0456952
H    0.9828581  -1.6772972   2.8939742
H    2.0601805  -0.8271634   2.0496406
58
   Energy =    -1093.338855      kJ/mol
O    3.0383313   3.5306842  -2.0710274
H    3.0503798   2.8866760  -1.3632424
H    2.3653598   4.1595840  -1.8113242
O   -2.5805051   0.8737951  -4.1497841
H   -2.1707515   0.1874103  -3.6236386
H   -2.8760146   1.5216131  -3.5103647
O   -2.9809961   2.3623654   0.5344612
H   -2.4486012   1.5738330   0.6375323
H   -3.6389302   2.2994210   1.2265681
O    2.8051517  -0.2400272  -3.7642538
H    2.1765348  -0.6994215  -4.3207149
H    2.8159721  -0.7423038  -2.9497280
O   -3.3517459   3.0252366  -2.2665733
H   -3.3474141   2.8259380  -1.3305644
H   -4.2007329   3.4396237  -2.4193992
O    0.7109845   2.7905064  -5.3267375
H    0.1234074   3.2022895  -4.6934610
H    0.1743028   2.1220146  -5.7521112
O   -0.4365515   4.0206410   0.8560489
H   -1.2922594   3.5962398   0.7968974
H    0.0992032   3.4101882   1.3621770
O    0.2679982   1.3917262  -1.9363738
H   -0.0481181   0.6541390  -2.4578016
H   -0.0960532   2.1641223  -2.3684873
O    2.6114945   1.1655579  -0.3174176
H    2.9523897   0.2823274  -0.4572230
H    1.8404189   1.2169311  -0.8819126
O   -0.7401898   3.8590573  -3.1592692
H   -1.6395691   3.7874594  -2.8401428
H   -0.3200267   4.4719353  -2.5561980
O    0.9041188   5.3346609  -1.2664864
H    0.4734902   4.9934515  -0.4829135
H    1.0021953   6.2714681  -1.0972984
O    0.7813530  -1.4562167  -5.4375097
H    0.9473673  -2.1441079  -6.0817893
H    0.2565615  -0.8088515  -5.9080024
O   -0.9359057   0.6509305  -6.4640648
H   -1.6023734   0.7218141  -5.7809487
H   -1.4218861   0.7425038  -7.2833869
O   -0.7750639  -1.0957199  -2.9883353
H   -0.2768832  -1.4121316  -3.7416951
H   -0.5038340  -1.6625368  -2.2665291
O    1.2393543   1.9523594   2.1717740
H    1.7457427   2.0549155   2.9773199
H    1.8925874   1.7504234   1.5021774
O    2.8619351  -1.6823162  -1.2442169
H    2.0212877  -2.0129446  -0.9282294
H    3.4822059  -2.3865276  -1.0565957
O   -0.7537629   0.3350650   0.6207152
H   -0.1744591   0.7094377   1.2841182
H   -0.4646308   0.7312957  -0.2010238
O    0.1285179  -2.2940135  -0.4459702
H   -0.2722385  -3.0502092  -0.0177021
H   -0.2079227  -1.5391700   0.0365961
O    2.7656669   2.1880634  -4.1301764
H    2.8591000   2.7088493  -3.3102752
H    2.7964934   1.2300823  -3.9471259
H    1.9535174   2.4306611  -4.6136485
58
   Energy =    -1093.314061      kJ/mol
O   -1.5847917   0.3637127  -0.2454713
H   -1.6629541  -0.2261610  -0.9949984
H   -1.2083154  -0.1781872   0.4476818
O   -1.4888718  -1.1629722  -2.7285178
H   -2.1248590  -1.8368049  -2.9679360
H   -0.6447570  -1.6135908  -2.7447817
O   -2.2748461   3.1181924  -0.3194906
H   -2.1718715   2.1792750  -0.1656022
H   -1.7305650   3.5318756   0.3501925
O    0.3288702   1.8247774  -5.9785588
H    0.2192522   1.7196750  -6.9234337
H    0.7721559   2.6672939  -5.8810134
O    3.0033575   0.7976815   0.0526863
H    2.2732239   1.0172098  -0.5257284
H    2.9475419  -0.1517282   0.1592557
O    1.8110207   4.2214949  -5.2648010
H    2.2516362   4.8760502  -5.8063419
H    2.5010053   3.8739944  -4.6999860
O    0.6709798   1.7476949  -1.5069326
H    0.7652587   2.6493550  -1.2003845
H   -0.0761325   1.4048833  -1.0168767
O   -0.1592561  -1.0980653   1.8098300
H   -0.4546292  -1.7055550   2.4877402
H    0.5645190  -1.5527830   1.3794434
O    4.0094404   3.4610369  -0.4989467
H    4.8528546   3.7392056  -0.1423995
H    3.9026921   2.5621720  -0.1883054
O    0.9436547   1.6791701   2.1715184
H    0.5074928   0.8311360   2.2518450
H    1.7052745   1.5054911   1.6186874
O    1.7728212   0.4590366  -3.7700423
H    1.4041149   0.7969759  -4.5859491
H    1.3134104   0.9402003  -3.0820929
O    1.2946053  -2.1847946  -2.6587694
H    1.6333716  -2.8803767  -3.2220227
H    1.5770795  -1.3744992  -3.0824214
O    1.2975409   4.4820726  -0.6811300
H    2.2148487   4.2968380  -0.4809156
H    0.8710058   4.5321469   0.1740961
O   -0.0365354   4.9609756  -3.1251199
H    0.5045193   4.9081444  -2.3375160
H    0.5662018   4.7688802  -3.8432135
O   -0.3842079   4.1416028   1.6687854
H   -0.5524357   4.6533884   2.4597507
H    0.0345766   3.3415452   1.9856113
O    2.0737899  -2.0863755   0.1944458
H    2.6461408  -2.8236328   0.4059106
H    1.8461235  -2.2160901  -0.7259854
O    3.6054280   2.9627814  -3.4339222
H    3.2492414   2.0745922  -3.4440420
H    3.7826291   3.1393725  -2.5101979
O   -1.7777117   1.4379112  -4.0148712
H   -1.6325774   0.5767483  -3.6234817
H   -1.1122380   1.5052751  -4.6993112
O   -1.9879236   3.5245899  -2.7298930
H   -1.9166028   2.6851791  -3.2223241
H   -2.1070550   3.3660896  -1.7744501
H   -1.2200042   4.1020008  -2.9004280
58
   Energy =    -1093.103008      kJ/mol
O    0.3591560  -2.9073970  -1.4256473
H    0.0435150  -3.8100367  -1.3873900
H   -0.3723337  -2.4132231  -1.7951961
O    1.3956513  -1.6129803   1.0169634
H    0.9937847  -2.0666306   0.2763178
H    0.9718500  -0.7550492   1.0310345
O    0.6347946   1.1930416   1.1176191
H   -0.0022019   1.9070988   1.1320783
H    1.3241409   1.4746840   1.7187268
O    3.9518248  -0.9049805   2.0295636
H    3.1068111  -1.2645109   1.7602292
H    4.3325244  -1.5813497   2.5894242
O    3.5268095   3.3739515   0.2430205
H    2.7273854   3.8796975   0.0981296
H    3.3721729   2.9121196   1.0668228
O    3.9253294   2.3252561  -3.7013550
H    3.0952058   2.7947640  -3.6219295
H    3.7069220   1.5338897  -4.1931769
O    1.5152238   3.6665284  -2.9380026
H    1.3513139   4.2260293  -2.1790931
H    0.6778822   3.6387596  -3.4005383
O   -1.2084622   3.4276990   0.6316515
H   -1.9889418   3.6676466   1.1307787
H   -1.5466112   2.9596581  -0.1315288
O    4.8584144  -0.3311596  -0.7004145
H    4.6308938  -0.5331881   0.2069278
H    4.2322819  -0.8330251  -1.2218936
O    3.2817972  -0.2204202  -5.0124382
H    3.2679474  -0.7701720  -4.2292190
H    3.8924589  -0.6605789  -5.6033729
O   -1.8808338   1.9326283  -1.6789051
H   -1.7060904   2.3089114  -2.5413011
H   -1.8373210   0.9866355  -1.8169469
O    3.0682597   1.8052851   2.6218421
H    3.4487074   0.9313373   2.5362495
H    3.2817088   2.0730683   3.5154768
O    1.5990590   1.0792930  -1.6192610
H    1.5744522   1.9819746  -1.9361388
H    1.2759733   1.1321309  -0.7199973
O   -0.9820454   3.0233403  -4.3168180
H   -0.5923666   2.1918397  -4.5862775
H   -1.4154401   3.3512780  -5.1045217
O    2.7353049  -1.4134918  -2.4069251
H    2.1002118  -2.0873834  -2.1653095
H    2.3456683  -0.5955231  -2.0987666
O   -1.5779328  -1.0352737  -2.6512903
H   -1.0253487  -0.6785915  -3.3464736
H   -2.3737855  -1.3199508  -3.1000985
O    1.1112838   4.8688064  -0.3133017
H    0.2948748   4.5133984   0.0374302
H    1.0689378   5.8045886  -0.1174199
O    0.3890712   0.4476131  -4.2798059
H    0.7706563   0.6488028  -3.4255420
H    1.1278471   0.1433585  -4.8065796
O    4.7616437   2.0286415  -1.3938477
H    4.2548363   2.5698489  -0.7594768
H    4.7870206   1.0923633  -1.1201240
H    4.4118358   2.1237833  -2.2998102
58
   Energy =    -1092.994174      kJ/mol
O    4.5418989  -1.1964305  -0.1473197
H    4.6960793  -1.3657977   0.7818704
H    3.9637585  -1.9057430  -0.4274639
O    2.7745695   0.2255903   3.0306398
H    3.4541644  -0.4470350   3.0703542
H    2.2510437   0.0841160   3.8191555
O    1.3215175  -2.9502667   4.5776723
H    0.7527892  -3.0650094   3.8165984
H    2.1276127  -3.4111683   4.3460874
O    1.6891304   0.7603976  -2.3983126
H    1.2831964  -0.0980899  -2.5169213
H    0.9623704   1.3395849  -2.1698103
O    0.8034030  -0.1924612   5.1207450
H    0.9265436  -1.1414660   5.1119387
H    0.7258293   0.0304999   6.0481726
O    2.7797370   2.3100433   1.1441231
H    1.8893886   2.6603635   1.1642905
H    2.8201617   1.7151176   1.8926420
O    3.6911509  -4.3751800   3.2897999
H    4.1192232  -5.1270634   3.6987948
H    3.1065234  -4.7585390   2.6362727
O    1.3079022  -0.8864455   0.7557578
H    1.6339170  -0.4163184   1.5229253
H    0.5029078  -0.4270614   0.5174270
O    2.2816815  -3.0920101  -0.7138319
H    2.1476170  -3.8841864  -0.1938947
H    1.9452090  -2.3847000  -0.1639684
O   -0.0544488   3.0943754   1.2840574
H   -0.3530667   2.3827613   1.8499939
H   -0.3264314   3.8917579   1.7379933
O    4.8322558  -1.7921289   2.6991682
H    5.6954495  -1.7091157   3.1039604
H    4.5456039  -2.6767311   2.9253560
O   -0.5449046   2.3814391  -1.4728348
H   -0.9630278   3.0833680  -1.9711520
H   -0.4134459   2.7523600  -0.6004887
O   -0.7066024   0.7970571   2.8100177
H   -0.3155998   0.4787356   3.6234301
H   -1.4024092   0.1690625   2.6168159
O   -1.2916891  -0.3363554  -0.6110838
H   -0.9014925  -0.8812124  -1.2942592
H   -1.2119028   0.5577206  -0.9429172
O    1.6420903  -5.1977392   1.3483063
H    0.8804971  -4.6770947   1.6027791
H    1.2924816  -6.0756665   1.1970823
O    0.3589573  -1.8356521  -2.5717436
H    0.9792297  -2.3848630  -2.0927021
H    0.2051973  -2.3061718  -3.3907798
O   -0.2350868  -3.1151562   2.0558226
H    0.2540780  -2.3976554   1.6536266
H   -1.1407618  -2.8065519   2.0749932
O   -2.6065126  -1.2511685   1.7786474
H   -3.5634886  -1.2513189   1.7855917
H   -2.3733303  -0.9586322   0.8977956
O    3.5391937   0.9711350  -0.7827093
H    2.8139116   0.8546379  -1.4250331
H    3.2485476   1.4919700  -0.0104131
H    3.9130804   0.1119020  -0.5104721
58
   Energy =    -1092.720417      kJ/mol
O   -0.4784953  -4.4804018   2.6304517
H   -0.8320126  -5.1778258   3.1822456
H   -1.1606038  -3.8091628   2.6262658
O   -0.1813542  -4.7420396  -0.3138991
H    0.4804718  -4.0979250  -0.5648054
H   -0.2159649  -4.6904851   0.6410855
O    1.4042177  -2.6092886  -1.5815448
H    2.2191347  -2.1247439  -1.7118451
H    0.9733516  -2.5876170  -2.4357907
O   -2.2616561  -4.1179633  -2.1456226
H   -2.7662645  -4.8966315  -2.3799245
H   -1.6033324  -4.4359141  -1.5280722
O   -0.8228589   0.1866062  -2.7393281
H   -0.7098027  -0.6703513  -3.1500511
H    0.0674731   0.5217406  -2.6351887
O    0.7613236   1.7175072   0.3487136
H    1.1718114   1.7474624  -0.5152619
H    1.4900198   1.8021548   0.9632767
O   -2.0268004   1.5977641   0.9016121
H   -1.0891686   1.7723763   0.8228185
H   -2.1400983   1.3001247   1.8040674
O    3.7379219  -0.8197513  -1.4056868
H    4.5856955  -1.0311751  -1.7961111
H    3.8891106  -0.8713510  -0.4621134
O   -3.4216448  -1.9973817  -0.5004928
H   -3.0744978  -2.7233678  -1.0184547
H   -3.1051265  -2.1635289   0.3872360
O   -2.1667907   0.5473305   3.6292649
H   -1.2328860   0.5174929   3.8361053
H   -2.5739842   0.9169727   4.4124695
O    4.0145243  -0.9706677   1.5311241
H    3.3002808  -1.5072420   1.8743375
H    4.8019302  -1.3305981   1.9389149
O   -0.5017551  -2.4839340  -3.8021039
H   -0.5571429  -2.7171866  -4.7285900
H   -1.1420799  -3.0514558  -3.3734380
O   -0.0524759  -1.0887695   0.3692570
H    0.3713959  -1.5051469  -0.3809522
H    0.2394458  -0.1780459   0.3343915
O    2.8827748   1.6483957   2.3035752
H    3.5014639   2.2807475   2.6685495
H    3.4140955   0.8753447   2.1139922
O   -2.0774847  -2.0394251   2.1441506
H   -2.2885750  -1.3261415   2.7462459
H   -1.3967731  -1.6796754   1.5757641
O    1.6207111  -2.3026050   2.4638917
H    1.1983074  -3.1207986   2.7246324
H    1.0678642  -1.9607629   1.7614989
O    1.8638882   1.1992343  -2.3081612
H    2.2544832   1.8324772  -2.9100666
H    2.5785355   0.5998333  -2.0940376
O    0.6693615   0.2479486   3.8231089
H    1.3448118   0.8291802   3.4741274
H    0.9448752  -0.6282014   3.5542138
O   -2.6383354   0.2712833  -1.0802210
H   -2.9372877  -0.6285603  -0.8497985
H   -2.3941486   0.7786740  -0.2832812
H   -1.9051801   0.2473717  -1.7237249
58
   Energy =    -1092.674818      kJ/mol
O    2.6049499   3.9756201  -3.4247205
H    2.9465228   3.1601411  -3.7910172
H    3.2522716   4.2332549  -2.7686334
O    3.3792468  -1.5060392  -1.8561929
H    4.1383810  -0.9921651  -2.1309655
H    2.6638467  -1.1904845  -2.4079893
O    3.5551351   0.5223804   1.6678238
H    3.9745288   1.0551852   0.9924873
H    3.0668410   1.1505021   2.1996915
O    1.1393413  -0.1580254  -3.2070412
H    1.2225790   0.4183993  -2.4476617
H    0.2712010  -0.5503345  -3.1160620
O   -0.6277014   5.2928465   0.1437182
H   -0.9503634   6.1842466   0.2746623
H   -1.3809957   4.7347139   0.3357781
O   -1.5622225  -0.8692668  -2.1011137
H   -2.2819057  -1.4481442  -2.3517298
H   -1.9256085   0.0125809  -2.1795128
O    1.5881455   1.5841364  -0.9252393
H    1.2285612   2.3786751  -1.3192682
H    2.5231739   1.7651929  -0.8314755
O    4.4747548   1.9029408  -0.6204443
H    4.9080588   1.4787369  -1.3608158
H    4.5878055   2.8395463  -0.7811954
O   -2.5851267   3.1348566   0.4097614
H   -3.4512976   3.0474206   0.8071959
H   -2.6810260   2.7495586  -0.4609854
O    1.9425020   2.5090400   3.0788421
H    1.1054192   2.1821000   2.7498225
H    1.8236575   2.5604787   4.0270411
O    0.0176421   3.6868433  -2.2154043
H    0.8043932   3.9441384  -2.6956887
H   -0.1054867   4.3807234  -1.5679315
O    5.4032205   0.3802054  -2.9031015
H    4.8604162   0.6970869  -3.6247667
H    6.2583722   0.2166618  -3.3003675
O    0.0067166  -1.1603309   0.3788353
H   -0.2081012  -0.3211846   0.7856991
H   -0.4951256  -1.1669893  -0.4360029
O   -2.2815502   1.9809140  -2.3112182
H   -2.8406523   2.2465246  -3.0410860
H   -1.4946384   2.5174832  -2.4045703
O    2.1208267   4.5207860   0.8121297
H    1.2139781   4.8077516   0.7066424
H    2.1082283   3.9693706   1.5941998
O    4.2342350   4.7455130  -1.0800736
H    3.5586421   4.8147938  -0.4058142
H    4.7866031   5.5153926  -0.9458117
O   -0.2508294   1.6188880   1.3706268
H    0.3475640   1.7127245   0.6297009
H   -1.0279407   2.1156971   1.1154210
O    3.2612238   1.2903953  -4.6304091
H    2.4941956   0.8061596  -4.3253930
H    3.1644676   1.3177380  -5.5821138
O    2.4715114  -1.3116012   0.4342615
H    2.8691559  -0.5733625   0.9333288
H    1.4990563  -1.2364583   0.4047636
H    2.8494000  -1.3771747  -0.4630043
58
   Energy =    -1092.594342      kJ/mol
O   -1.5812110  -3.9846959   0.3461199
H   -1.5945435  -3.7114657  -0.5709508
H   -1.3375707  -4.9097064   0.3170291
O   -4.8499531   1.7094088   1.6385785
H   -5.6059415   2.1841779   1.9834366
H   -4.5732362   1.1436506   2.3591315
O   -3.9498734  -2.7451820   1.5832581
H   -3.1898538  -3.2040865   1.2260074
H   -4.6137903  -3.4264528   1.6878325
O   -3.8054832  -0.4294238   3.3480697
H   -4.0458509  -0.6466385   4.2485654
H   -3.8706399  -1.2592566   2.8758584
O   -2.6321507   3.0490187   0.3147967
H   -3.4242253   2.6525667   0.6771431
H   -2.7612268   3.0190602  -0.6329866
O   -0.3554398   1.3693629  -2.7008987
H   -0.7783321   0.7668182  -2.0893816
H   -0.1380304   0.8276669  -3.4592850
O    1.2486371   1.7083528  -0.2376347
H    0.8636385   1.6804482  -1.1133336
H    1.6873318   0.8632505  -0.1417156
O   -3.8677253   0.1817488  -3.0978541
H   -3.6191612   1.1013658  -3.0063572
H   -4.1551937  -0.0769999  -2.2224900
O   -1.0287324   0.4143571   2.9013467
H   -0.6488067  -0.3760789   2.5183080
H   -1.9311960   0.1711003   3.1068629
O    2.3698157  -1.0002064  -0.1036749
H    2.1546443  -1.3403267  -0.9719323
H    3.2942256  -1.2168713   0.0162162
O   -2.4477952  -1.5647025  -4.8648566
H   -3.0098402  -0.9522818  -4.3906230
H   -3.0130165  -1.9317080  -5.5443293
O   -4.4062706  -0.4940689  -0.2730578
H   -4.7071404   0.2023368   0.3103355
H   -4.4067293  -1.2804425   0.2723482
O   -1.5401442  -0.1205687  -0.5451721
H   -2.4688115  -0.1900283  -0.3247098
H   -1.0933828  -0.6171227   0.1401669
O    0.2316658  -0.4129633  -4.9446209
H   -0.6264055  -0.8038170  -5.1083227
H    0.5562693  -0.1752223  -5.8129313
O   -0.0107554  -1.7359271   1.3806483
H   -0.3321077  -2.5881824   1.0869734
H    0.8361557  -1.6365105   0.9462417
O   -1.5737817  -2.6287040  -2.1973837
H   -1.9224970  -2.4961467  -3.0786768
H   -1.6669194  -1.7764447  -1.7721419
O   -2.7902090   2.9611985  -2.5933595
H   -1.9158968   2.6003352  -2.7389865
H   -2.8169736   3.7501363  -3.1343882
O    1.3534279  -1.9526152  -2.5772225
H    1.3024085  -1.4875155  -3.4120462
H    0.4698888  -2.2930293  -2.4381968
O   -0.5451539   2.2777905   1.3572711
H   -1.3560519   2.5793946   0.9059785
H   -0.7327536   1.5401996   1.9679688
H    0.1497405   2.0385659   0.7153373
58
   Energy =    -1092.569641      kJ/mol
O    2.8310363   0.5409928   2.9905501
H    2.9945058  -0.4017457   2.9712335
H    3.0613998   0.8421806   2.1118751
O    0.1904490  -1.9095270   3.3201494
H   -0.2307465  -2.4173993   2.6269602
H    1.1068023  -2.1843757   3.2955312
O   -3.1624548  -1.6174975  -0.1809003
H   -3.3251775  -1.0377250   0.5628984
H   -4.0324695  -1.9107632  -0.4509392
O    0.4332854   3.6322273   3.6977630
H    0.5928339   3.5590245   2.7569990
H   -0.5112361   3.7678749   3.7707718
O   -0.9131400  -3.1532436   0.9095184
H   -1.6946295  -2.7321353   0.5520366
H   -1.0965732  -4.0904793   0.8479328
O   -0.4174042   0.0584312   5.2634686
H   -0.3671862  -0.6840114   4.6617142
H   -1.3126143   0.3832864   5.1690262
O    1.8732692  -2.4609596   0.2550981
H    1.9182309  -1.7840451  -0.4198956
H    0.9411326  -2.6650362   0.3280735
O   -0.2348819   0.3701891   1.4942586
H    0.3053435   1.1596183   1.5227064
H    0.2089301  -0.2450235   2.0776928
O    3.3643813   1.4013648   0.2670651
H    4.2289296   1.6840539  -0.0304149
H    3.0311331   0.8581018  -0.4468412
O   -3.0598440   1.2280950   4.9112437
H   -3.7082954   1.2342481   5.6150363
H   -2.9311496   2.1516349   4.6959226
O    3.0759916  -2.3231377   2.8249545
H    3.7528830  -2.9725197   3.0146183
H    2.8312807  -2.4908348   1.9150943
O   -2.4769071   3.8981190   3.8577568
H   -2.8967725   4.7354749   4.0537145
H   -2.6698669   3.7438817   2.9331874
O   -3.0357675   0.2062069   2.0896855
H   -3.2307273   0.4188373   3.0021713
H   -2.0820851   0.2587957   2.0298895
O   -2.8763093   3.0966945   1.1439262
H   -2.2776969   3.1338503   0.3981824
H   -2.9962426   2.1616205   1.3085589
O    2.0103495  -0.2148528  -1.7266404
H    1.0624396  -0.0892466  -1.7658970
H    2.2586952  -0.4459743  -2.6214916
O    1.0516050   2.9893485   1.0144168
H    1.8749100   2.6532697   0.6607628
H    0.4973790   3.1228299   0.2457377
O   -0.8715409   0.1181940  -1.3024534
H   -0.6781606   0.1408486  -0.3654677
H   -1.6483573  -0.4362119  -1.3734576
O   -0.9147109   3.0559631  -1.1227970
H   -0.9814177   2.1388534  -1.3879595
H   -1.0985557   3.5502622  -1.9213712
O    1.4080597   1.5953959   4.6659728
H    2.0180727   1.1770726   4.0295174
H    1.0392271   2.4258030   4.3102029
H    0.7003994   0.9800515   4.9357018
58
   Energy =    -1092.537722      kJ/mol
O    3.3297201   2.6075263   1.4813072
H    2.5090949   2.1152986   1.4695836
H    3.5091616   2.7521081   2.4101496
O    3.5107284   2.7653107   4.4141856
H    3.3806688   1.8401858   4.6217420
H    4.1535701   3.0667664   5.0558478
O    1.3498352   4.2838457   0.0051482
H    2.1375541   3.8961372   0.3859793
H    1.2577752   3.8535132  -0.8446695
O   -0.1507326   0.6376632   3.8260018
H    0.0918914   0.7313717   2.9050222
H   -1.0872222   0.4413841   3.8083065
O    0.9874890  -2.4092587  -1.9268009
H    0.9875527  -2.7467807  -1.0312954
H    1.3563963  -3.1200290  -2.4507898
O   -2.9428205   0.2044677   2.8706096
H   -3.8135196  -0.0695519   3.1580946
H   -2.6767325  -0.4650537   2.2406973
O    0.8883725   1.0421310   1.1762398
H    1.3920335   0.2316317   1.1036596
H    0.3336188   1.0501490   0.3964737
O    4.5734855   0.3764434  -0.0131206
H    5.4937391   0.4410310  -0.2677049
H    4.3788619   1.2185640   0.3977390
O   -1.6503315  -1.1680761  -2.0502086
H   -2.2371154  -1.4667015  -2.7447291
H   -0.8386328  -1.6532421  -2.1972136
O    2.2936808   0.2570605  -1.9057183
H    1.9621329  -0.6400468  -1.9392716
H    3.0793997   0.2019602  -1.3621550
O    0.8253991  -3.0248417   0.9183857
H    0.8841865  -3.8643510   1.3740386
H    1.5307234  -2.4983607   1.2941338
O    2.5863724  -0.0307915   4.5396571
H    2.6678104  -0.6182750   5.2907112
H    1.6439820   0.1043242   4.4422124
O   -0.9973865   1.4327635  -1.0193699
H   -0.4244138   1.8984591  -1.6282058
H   -1.2302146   0.6261834  -1.4787944
O   -2.1864988   2.5660317   1.2742287
H   -2.4985425   1.8536144   1.8318501
H   -1.9169240   2.1351469   0.4633533
O    1.1414081   2.7907626  -2.4765385
H    1.2820493   3.0931672  -3.3735462
H    1.6348807   1.9728030  -2.4192830
O    2.7977340  -1.1516949   1.7595536
H    2.8904151  -0.8151743   2.6506290
H    3.5293554  -0.7639872   1.2796952
O   -1.7315629  -1.4861979   0.9286785
H   -1.8535837  -1.4123925  -0.0176380
H   -0.9437890  -2.0204714   1.0277508
O    0.6618996   3.4519804   3.9499806
H    0.3546789   2.5519853   4.0571046
H    1.5982152   3.4101766   4.1434147
O   -0.3488276   4.1126179   1.7918400
H    0.3004981   4.1607546   1.0650356
H   -1.0769179   3.4995918   1.5767378
H    0.0797960   3.8720694   2.6348133
58
   Energy =    -1092.472743      kJ/mol
O    1.0232234   3.5860611   0.1321441
H    0.5634712   4.1445759   0.7586744
H    1.1540014   2.7604472   0.5980947
O   -4.5989126   1.8849464  -2.8589986
H   -5.2812180   2.2319081  -3.4333923
H   -5.0713158   1.5712892  -2.0880864
O   -3.4740750   1.4987566   3.5956167
H   -3.8267947   1.4237461   4.4820779
H   -4.1966126   1.8559465   3.0796651
O   -0.0887827   0.5144951  -2.4200168
H    0.1908721  -0.1350043  -1.7751952
H   -0.9270665   0.1852875  -2.7436737
O   -5.5106682   2.6895889   1.8417180
H   -6.3723553   3.0556213   2.0401285
H   -5.6710552   2.0722963   1.1282216
O   -2.5569619   3.8054926  -1.9755885
H   -2.8000738   3.9745624  -1.0655537
H   -3.2244119   3.1974932  -2.2929187
O   -0.8391615   2.8214295   3.8386097
H   -0.7519471   3.6065555   3.2984042
H   -1.7347700   2.5220348   3.6833693
O   -1.6604526   1.6248573   0.4084688
H   -2.1051687   0.8096375   0.1771775
H   -0.8274276   1.3443403   0.7869274
O    1.0964589   0.9580955   1.1994379
H    1.1466776   0.1137511   0.7517641
H    1.1319996   0.7383112   2.1301811
O   -3.0283287   4.0391469   0.9359853
H   -3.8946548   3.8098521   1.2717742
H   -2.5704322   3.2019943   0.8627910
O   -0.5680621   5.1771417   1.9840414
H   -1.4399737   5.0422967   1.6133148
H   -0.5221415   6.1181110   2.1523248
O   -2.7233934  -0.3221502  -3.3060908
H   -3.3322722   0.4157795  -3.3301245
H   -2.8395296  -0.7562441  -4.1510323
O   -5.6603893   0.7196642  -0.3462406
H   -6.3920115   0.1027956  -0.3389339
H   -4.8811961   0.1680422  -0.2797392
O   -3.1818134  -0.7474557  -0.4509157
H   -2.9763154  -0.7892794  -1.3846568
H   -2.6945182  -1.4753553  -0.0654850
O    0.8501826   0.5448615   4.0589527
H    1.4375667   0.5290950   4.8143219
H    0.3922504   1.3822680   4.1289505
O    0.7695055  -1.4370797  -0.4455082
H    0.1121352  -1.9646676   0.0076657
H    1.4735894  -2.0530377  -0.6472826
O   -1.6186459  -0.7609998   3.0323627
H   -2.2650959  -0.0646085   3.1463483
H   -0.8268671  -0.4238065   3.4509776
O   -1.4587812  -2.6543982   0.9522019
H   -1.6354031  -3.5422522   1.2626390
H   -1.5101232  -2.1110440   1.7383199
O   -0.2328727   2.9271563  -1.8972713
H   -0.1864222   1.9651306  -2.0539057
H   -1.1565219   3.2418866  -1.8956308
H    0.2275198   3.1748287  -1.0733279
58
   Energy =    -1092.403347      kJ/mol
O   -0.0732751  -2.7969881  -3.8839027
H   -0.2777293  -2.7514898  -2.9501042
H    0.4611376  -3.5857411  -3.9740304
O   -3.7636982  -0.5895747   0.9538852
H   -4.2298536  -0.4061779   0.1384614
H   -3.6147940  -1.5347767   0.9373924
O    0.1597235   0.0643896   0.2395708
H    0.7651919   0.4907356  -0.3666374
H   -0.1248328  -0.7246027  -0.2212655
O   -4.8580015  -0.1046417  -1.7450068
H   -5.0892360  -0.9812630  -2.0514654
H   -3.9529444   0.0181052  -2.0307620
O   -0.1782573   1.4906587  -6.2739932
H    0.2397712   1.6310736  -7.1233383
H   -0.3597430   2.3718056  -5.9476585
O   -2.6243705   3.0381383  -0.2322015
H   -3.4415561   2.9931700  -0.7282224
H   -1.9436488   3.1248893  -0.8992424
O   -2.1173891   0.3658586  -2.4689040
H   -2.2138637   0.3179973  -3.4198263
H   -1.5594957   1.1295726  -2.3227974
O   -1.1799573  -2.0938646  -1.2422921
H   -1.6042683  -1.3498616  -1.6692241
H   -1.8981123  -2.5781537  -0.8353906
O   -1.1893541   3.8532680  -4.8617708
H   -1.0968570   4.7858278  -5.0557497
H   -2.1338409   3.7154816  -4.7924100
O    1.0418072  -0.0481692  -4.0798629
H    0.6874460   0.3742187  -4.8620826
H    0.7029633  -0.9424415  -4.1161006
O   -2.7616639   0.4030228  -5.3372357
H   -3.2741103   1.2025190  -5.2186786
H   -1.9715454   0.6904263  -5.7943608
O   -3.5119717  -3.3981733  -0.0195511
H   -3.5664202  -4.2705611   0.3700976
H   -4.0805615  -3.4430645  -0.7880182
O   -0.5698864   2.8678858  -2.1611714
H   -0.5918559   3.2395659  -3.0427737
H    0.3175174   2.5216198  -2.0691630
O   -5.0820642   2.7739700  -1.8512688
H   -5.8886888   3.1371048  -1.4861097
H   -5.1847373   1.8265173  -1.7638450
O    1.8561631   1.3258121  -1.7551525
H    2.8013878   1.4659364  -1.7025520
H    1.7330340   0.8217733  -2.5592889
O   -3.0079303  -2.3635363  -4.4169950
H   -2.0846902  -2.6066909  -4.3510034
H   -3.0009542  -1.5130507  -4.8557170
O   -3.9790257   3.0250587  -4.6013921
H   -4.6805167   3.3767874  -5.1491590
H   -4.3620859   2.9724571  -3.7259784
O   -5.0016488  -2.9864992  -2.4856526
H   -5.7166767  -3.4843778  -2.8815103
H   -4.3650749  -2.8785090  -3.1920257
O   -1.9341820   1.0542769   1.0696801
H   -2.6378776   0.3783715   1.0574299
H   -1.0884860   0.6915098   0.7450511
H   -2.1961285   1.8479385   0.5660226
58
   Energy =    -1092.367657      kJ/mol
O   -0.9551824  -4.4035723  -1.5300020
H   -0.1547795  -3.8823461  -1.5894128
H   -1.3357631  -4.1628415  -0.6855742
O    1.5332214  -2.8164804  -1.9439321
H    1.5514465  -2.0675234  -1.3484637
H    2.3417795  -3.2923705  -1.7552162
O    0.5877238  -1.3342274  -4.2913584
H    1.0866443  -1.5187576  -5.0868948
H    0.9972530  -1.8793704  -3.6198257
O   -3.0619551  -4.4374461  -3.4353566
H   -2.3086104  -4.6129858  -2.8718773
H   -3.2136986  -5.2622365  -3.8963836
O   -4.3026770   0.2255076  -3.5017373
H   -3.8943241   1.0878092  -3.5761361
H   -3.6284908  -0.3853162  -3.7987534
O   -2.6031124   2.1235721  -0.7960380
H   -1.8731871   2.5658379  -0.3630700
H   -2.6400339   2.5185956  -1.6669252
O   -2.2106434  -1.0224287   1.6433650
H   -1.4881404  -0.5559293   2.0631496
H   -2.0577287  -0.9070736   0.7057288
O   -0.2299595   1.4222100  -3.5940634
H    0.1038204   0.5591483  -3.8381263
H    0.4101733   1.7581378  -2.9669798
O   -2.5963248  -3.8029573   0.8562219
H   -2.7917805  -4.4114637   1.5685198
H   -2.4618291  -2.9608766   1.2905747
O   -4.5884380   0.5579153   0.5537913
H   -4.0312694   0.0432957   1.1373847
H   -4.0033434   1.2199384   0.1860402
O    1.5064123   2.4173678  -1.4298764
H    2.2550538   2.9994535  -1.5585753
H    0.9991678   2.8302703  -0.7312593
O   -2.2602044  -1.6864796  -3.8963417
H   -1.3427105  -1.6731819  -4.1681494
H   -2.4875668  -2.6155724  -3.8656126
O   -1.7925191  -0.6509430  -1.1837912
H   -1.9621560  -1.0224066  -2.0492907
H   -2.0662422   0.2631107  -1.2574980
O   -0.3134519   3.0885854   0.7636867
H   -0.4176677   3.8685295   1.3083679
H   -0.1573740   2.3798008   1.3874778
O   -4.4929295  -3.0931346  -1.2467371
H   -4.1308068  -3.5535904  -2.0035059
H   -3.9150067  -3.3315065  -0.5221439
O    1.0327257  -0.3263874  -0.4428720
H    1.3254890   0.5097799  -0.8047629
H    0.1260442  -0.4106031  -0.7372997
O   -2.7528994   2.7070591  -3.6382675
H   -1.8738099   2.3600271  -3.7886730
H   -2.8418139   3.4177098  -4.2730280
O    0.2741641   0.6105548   2.2756321
H    0.6971600   0.2099916   1.5163726
H    0.8836663   0.4582760   2.9975527
O   -5.2277227  -0.7682629  -1.4518751
H   -4.8768758  -0.3547158  -2.2630908
H   -4.9423279  -1.6983153  -1.3761260
H   -4.9821948  -0.2563267  -0.6582613
58
   Energy =    -1092.216444      kJ/mol
O    1.0760356  -3.7725009  -0.5566020
H    0.5348186  -3.2995807  -1.1884896
H    1.5980269  -4.3720125  -1.0894830
O   -4.8172117  -3.0513576   2.0709269
H   -4.8483192  -2.3160265   1.4592311
H   -4.4922368  -3.7842222   1.5482873
O   -1.2653974  -3.1994419   3.9718864
H   -1.1471458  -3.5681870   3.0967322
H   -0.4375975  -2.7574065   4.1595118
O   -4.3820427  -0.7642410   0.2685337
H   -3.4970682  -0.8346027   0.6259139
H   -4.6932424   0.0905337   0.5657980
O    2.0106836   0.7401344  -0.1922115
H    2.8497490   0.8067792  -0.6476004
H    1.3599682   0.7035057  -0.8929819
O   -3.3631334   0.3153020   3.8454161
H   -2.4292546   0.4967178   3.7414449
H   -3.7882044   0.8599008   3.1831638
O   -1.7017945  -1.0741634   1.1903664
H   -1.2268664  -0.7559091   1.9578355
H   -1.4567994  -1.9967853   1.1225623
O   -1.1806124  -3.9672108   1.2484073
H   -1.9228709  -4.4008944   0.8279049
H   -0.4554501  -4.0849339   0.6351112
O    0.7508294   2.4398968   1.7982283
H    1.3290552   1.9960410   1.1781491
H    1.2321473   3.2265963   2.0537442
O    1.7568517  -1.7264989   1.4663878
H    1.6192318  -2.4271406   0.8291962
H    1.8586377  -0.9366186   0.9357468
O   -0.2999326   0.7024222  -2.0186457
H   -0.4204817   1.1698203  -2.8449981
H   -0.8873694   1.1440394  -1.4056665
O   -3.6599688  -4.9250608   0.0857217
H   -3.9569872  -5.7817036  -0.2205370
H   -3.7471219  -4.3543017  -0.6774885
O   -0.5553520   0.4179932   3.4154187
H    0.0828558  -0.1724190   3.8153632
H   -0.0256969   1.1040233   3.0096117
O   -4.4743439   1.9248384   1.6244694
H   -3.6664772   2.1722417   1.1750316
H   -4.9878308   2.7318045   1.6559041
O    1.2337333  -1.7311721   4.2410580
H    1.9848221  -1.9088983   4.8068586
H    1.5821989  -1.7978381   3.3522506
O   -0.7973212  -2.2343232  -2.0470047
H   -0.6916421  -1.2832153  -2.0382297
H   -1.7427042  -2.3709203  -1.9883241
O   -1.7784117   1.7708465   0.3795768
H   -1.0341071   2.1646788   0.8342834
H   -1.7682622   0.8537784   0.6529526
O   -3.7607700  -2.7149120  -1.8119121
H   -4.0700665  -2.0078422  -1.2460153
H   -4.2806430  -2.6274000  -2.6106141
O   -3.4836353  -2.1471370   3.9502812
H   -2.5907933  -2.5394564   3.9835104
H   -3.4414161  -1.1735730   3.8995230
H   -4.0067384  -2.5181302   3.2148135
58
   Energy =    -1092.108590      kJ/mol
O   -3.1595504  -4.3834011  -0.2049026
H   -2.7680847  -4.8569825   0.5288048
H   -2.7862621  -3.5039814  -0.1489724
O   -5.3135244   0.6477698   1.5806490
H   -5.4824408  -0.1968055   1.9977954
H   -5.9611910   1.2384726   1.9646405
O   -5.8833451  -3.3644215  -0.3049146
H   -6.4998296  -3.9345853  -0.7639477
H   -5.0527350  -3.8390130  -0.3313888
O   -5.6622694  -2.1723376   2.3347164
H   -5.8512220  -2.6250491   1.5130106
H   -6.3181646  -2.5042632   2.9474790
O   -2.4783338   1.2585567   1.5055872
H   -2.2548456   1.5483029   0.6213070
H   -3.4283113   1.1442682   1.4873661
O    0.1816348  -0.2178975  -0.9962790
H    0.4249677  -0.4882978  -1.8814479
H   -0.2609495   0.6221935  -1.1155165
O    0.7139949  -1.4084579   1.5119270
H    0.7716302  -2.3516291   1.3604096
H    0.6744234  -1.0269007   0.6351719
O   -2.9841463   0.3018171  -3.0043016
H   -2.6501429  -0.4612635  -3.4754715
H   -3.7082744  -0.0387314  -2.4794049
O   -2.8752224  -2.5463781   3.1186821
H   -2.5567248  -3.4065522   2.8457148
H   -3.7794189  -2.5155857   2.8067019
O    0.7812476  -4.3105632   0.9867462
H    0.6794079  -4.2207954   0.0394228
H    1.6299808  -4.7387560   1.0969917
O   -1.8864612  -2.0657284  -4.4321410
H   -2.0915537  -2.9036566  -4.0178167
H   -2.2283314  -2.1484680  -5.3221580
O   -4.8599953  -0.6776506  -1.0305549
H   -5.1140113  -0.1615453  -0.2657266
H   -5.2960270  -1.5204606  -0.9064632
O   -2.2264101  -1.6908283  -0.1360318
H   -2.9973097  -1.2254018  -0.4599813
H   -1.4857254  -1.2332124  -0.5333039
O    0.8036651  -1.4309504  -3.5249869
H   -0.0137703  -1.5731899  -4.0018710
H    1.4483544  -1.2402981  -4.2060733
O   -1.6949661  -5.0929672   2.2863558
H   -0.8208508  -4.8910290   1.9531972
H   -1.5538492  -5.7986978   2.9171344
O   -2.2627993  -4.5764739  -2.9957608
H   -2.3497353  -5.4680757  -3.3324201
H   -2.6360648  -4.6152996  -2.1154105
O   -1.6807780   2.0464364  -1.1649194
H   -1.5950154   2.9411715  -1.4934692
H   -2.1548751   1.5823299  -1.8546210
O    0.4008613  -3.8630850  -1.7955436
H   -0.4216770  -4.1452548  -2.1951210
H    0.6705067  -3.1042646  -2.3125875
O   -1.3755938  -0.6576606   2.6058092
H   -0.5694598  -0.9550829   2.1433446
H   -1.8130878   0.0692489   2.1237435
H   -1.9895247  -1.4000539   2.7611365
58
   Energy =    -1092.018454      kJ/mol
O    3.8446868  -2.7906724  -1.6204747
H    3.5877545  -2.6592914  -2.5329308
H    4.6648515  -3.2812376  -1.6707422
O   -2.2324683  -3.6643472  -1.0046790
H   -2.3256904  -3.2590312  -1.8665838
H   -1.6018893  -4.3715090  -1.1393773
O    0.1537061  -2.4523084   1.9966992
H    0.7051999  -1.7279557   2.2916890
H    0.6839458  -2.9058473   1.3417185
O   -2.3357296  -2.4540439  -3.6627856
H   -3.0675943  -2.5593591  -4.2703496
H   -2.3390592  -1.5226778  -3.4427913
O    3.5473698   1.8245850  -1.7345792
H    3.0613058   1.3578853  -2.4141264
H    4.3542385   2.1044134  -2.1664474
O   -2.5971613   0.1209059   0.4406848
H   -2.7167558   0.2306847  -0.5024467
H   -1.7737259   0.5696187   0.6316356
O    0.2805630  -1.0462463  -1.2561843
H    0.6243312  -1.8851365  -0.9496916
H    0.3588796  -0.4646202  -0.5002551
O    1.4175169  -3.5739157  -0.2652051
H    2.2644338  -3.4844996  -0.7017687
H    1.0044889  -4.3228382  -0.6945933
O    1.1741192   3.2832223  -0.8487673
H    2.0419281   2.9560161  -1.0847656
H    1.3391143   4.1432595  -0.4628089
O    3.4876441  -0.4712879   0.2008011
H    3.5889563   0.2827361  -0.3797460
H    3.6516310  -1.2292183  -0.3600027
O    1.6292482   0.3678341  -3.4394753
H    1.2003727  -0.1039964  -2.7258276
H    1.0195719   1.0710517  -3.6622554
O   -0.1266074  -5.6127836  -1.6405949
H   -0.1417347  -6.5529159  -1.8188466
H    0.0331429  -5.2096837  -2.4937313
O    0.0861930   1.0721503   0.7457434
H    0.7006080   0.8253862   1.4367231
H    0.4783636   1.8458540   0.3414710
O   -1.9714733   0.2137976  -2.5588119
H   -1.6177498   1.0478303  -2.8672279
H   -1.2361319  -0.2092264  -2.1158955
O    1.9500830  -0.2163514   2.5671930
H    2.6074281  -0.3189863   1.8792869
H    2.4583926  -0.0625457   3.3633188
O    2.7108097  -2.2160301  -4.2475562
H    2.4077060  -1.3110566  -4.1768285
H    3.0550529  -2.2845402  -5.1378675
O   -0.3735854   2.6093414  -3.2864343
H    0.0298288   2.9908848  -2.5069903
H   -0.6644592   3.3632546  -3.7991316
O    0.2448601  -3.8798890  -3.8613152
H    0.9947937  -3.3038394  -4.0083445
H   -0.5143678  -3.2982938  -3.8955395
O   -2.0783440  -2.2488094   0.9849645
H   -1.2009230  -2.3195979   1.4060428
H   -2.2932013  -1.3222781   0.7668779
H   -2.1410777  -2.8220181   0.1977657
58
   Energy =    -1091.852312      kJ/mol
O    0.8898029   3.1107138  -3.6091875
H    0.6804191   3.3416861  -4.5139866
H    0.5532334   2.2209287  -3.5050016
O    2.3450471  -0.9048297  -2.1415786
H    1.5856231  -0.5770155  -2.6228939
H    2.7407657  -1.5490553  -2.7282910
O    3.4410472   1.1224857   2.2194441
H    3.4626952   2.0253193   2.5361048
H    3.5789323   1.1963351   1.2753121
O   -1.2730227   0.3832895  -0.3988219
H   -2.0206545   0.4349746   0.1963475
H   -0.6644292   1.0482146  -0.0773567
O    0.3240752   6.7474379   0.0151624
H    1.1917418   6.3669690   0.1502523
H    0.4976945   7.6316495  -0.3071378
O   -3.0898536   1.0285263   1.8730060
H   -3.0774437   1.9411409   1.5852006
H   -3.9911179   0.8794639   2.1582326
O    0.7960833   2.2676734   0.3706806
H    0.5147877   2.9727505  -0.2120632
H    1.6501900   2.0019885   0.0304386
O    3.4024281   1.3275851  -0.6145055
H    3.5591569   2.0469466  -1.2259026
H    3.1787436   0.5831227  -1.1727100
O   -1.3257734   5.9339879   2.2773241
H   -0.8344117   6.3766606   1.5856190
H   -1.6780637   6.6443346   2.8131883
O    3.3387172   3.9438301   2.9530347
H    3.7449466   4.3524030   3.7171663
H    2.4016155   3.9514956   3.1470268
O   -0.5219133   4.2258065  -1.2623220
H   -0.2441964   5.1126225  -1.0336693
H   -0.1370050   4.0689519  -2.1243506
O    0.8854950  -1.4375036   0.3933920
H    1.4707692  -1.3946933  -0.3625661
H    0.0955733  -0.9767737   0.1112521
O   -0.5351637   0.9329451   3.3320351
H   -0.3216025   1.8658076   3.3352823
H   -1.3972627   0.8859292   2.9192081
O   -2.5646124   3.6237950   0.8406651
H   -2.3612760   4.3977160   1.3655954
H   -2.0397142   3.7277490   0.0472379
O    2.7282654   5.2550745   0.2936171
H    3.0539263   4.8013263   1.0707328
H    3.0394521   4.7261349  -0.4407105
O    3.3625396   3.7501005  -2.1947600
H    4.0264466   4.1420885  -2.7617027
H    2.6091996   3.6113435  -2.7684121
O    0.4355579   3.6839406   2.9198197
H    0.5281552   3.3061022   2.0454542
H   -0.1410209   4.4375446   2.7953645
O   -0.1342301   0.3780366  -3.0822998
H   -0.7376719  -0.0288556  -3.7037078
H   -0.6133321   0.3870120  -2.2539086
O    1.4374224  -0.2807107   2.5119863
H    0.6592386   0.2106918   2.8362381
H    1.2412611  -0.7434210   1.6755620
H    2.2130486   0.3042210   2.4200925
58
   Energy =    -1091.695092      kJ/mol
O    3.3193549   2.5616059   1.3439407
H    3.9353299   1.8847346   1.0641707
H    3.5092588   2.6891147   2.2732034
O    3.5046950   2.8540805   4.2342705
H    4.1241231   3.1178995   4.9143878
H    3.3468236   1.9250785   4.4012526
O    1.3984690   4.2373559   0.1170897
H    2.1434170   3.7510457   0.4698022
H    1.2640792   3.8696608  -0.7561748
O   -0.2833468   0.6602200   3.7878364
H    0.0235310   0.7604764   2.8869336
H   -1.2186572   0.4761095   3.7032841
O    0.9980166  -2.1172028  -2.1658435
H    1.4459961  -2.7453080  -2.7321027
H    1.5526149  -1.3375695  -2.1869155
O   -3.0355033   0.2472136   2.7186585
H   -3.8859020   0.0875851   3.1275498
H   -2.8726699  -0.5345921   2.1912911
O    0.8642347   0.9823909   1.1346390
H    1.7039555   1.4349065   1.2117748
H    1.0983554   0.0701303   0.9648764
O    4.6191708   0.2269516   0.2524234
H    5.5400032   0.0669323   0.0467224
H    4.3806775  -0.4811351   0.8504079
O   -1.7821317  -1.4843295  -1.8013195
H   -2.3506208  -1.6422049  -2.5548092
H   -0.9164239  -1.7728492  -2.0896903
O    2.5134393   0.2528598  -1.8493298
H    3.2408600   0.3623858  -1.2371906
H    2.2116563   1.1439295  -2.0247521
O    0.9300611  -1.9177371   0.7766791
H    0.9691475  -2.0889634  -0.1640680
H    0.0071669  -2.0316530   1.0028224
O    2.6418291   0.1359643   4.3299856
H    1.6856985   0.1422511   4.2896613
H    2.9062743  -0.4831843   3.6498570
O   -1.0415536   1.2768167  -1.0627227
H   -0.3730271   1.1132226  -0.3977712
H   -1.3140637   0.4049515  -1.3481007
O   -2.2260209   2.6723527   1.2435195
H   -2.5457331   1.9654905   1.8038597
H   -1.9843544   2.2388286   0.4252864
O    1.0384986   2.8349834  -2.4235491
H    0.8375046   3.2466466  -3.2637788
H    0.2262254   2.3963486  -2.1712335
O    3.4571325  -1.7061702   2.1051929
H    3.8043617  -2.5334040   2.4383106
H    2.6228032  -1.9422567   1.7002128
O   -2.1220796  -2.0031888   1.0496657
H   -2.1751230  -1.8919286   0.1006352
H   -2.5081566  -2.8636808   1.2119905
O    0.6243920   3.4401816   4.0142247
H    0.3048111   2.5441122   4.1180455
H    1.5717797   3.3717282   4.1309372
O   -0.3410450   4.1395235   1.8565479
H    0.0566270   3.8779591   2.7083851
H    0.3284184   4.1700231   1.1472706
H   -1.0842457   3.5540712   1.6176255
58
   Energy =    -1091.685154      kJ/mol
O   -2.1385830   1.3120988   0.3946466
H   -1.8919068   1.6268491   1.2640915
H   -2.0139091   0.3642745   0.4386552
O    3.1750196   0.3474034  -3.1508284
H    3.4842477   1.0253987  -2.5503690
H    3.1243279  -0.4431859  -2.6139390
O    3.3213655  -1.9269397   1.3026875
H    3.4100923  -1.0023067   1.5329756
H    4.0281831  -2.3615319   1.7795415
O   -0.3292589   4.5179683  -1.4442636
H    0.4053799   4.5329468  -2.0573972
H    0.0789005   4.4272137  -0.5834380
O    2.7499324  -2.1072125  -1.5482222
H    3.0964211  -2.9162909  -1.9239734
H    3.0185526  -2.1351380  -0.6301184
O   -0.8579753   1.0275961  -3.4395280
H   -0.1152107   1.3208379  -3.9669379
H   -0.5416177   0.2402489  -2.9969746
O    0.4491695  -1.8720879   2.3089628
H    0.5286475  -1.1406549   2.9209597
H    1.3417806  -2.0228468   1.9985301
O    1.1250849   1.3431569  -0.4339592
H    1.8067935   1.7113688  -0.9956928
H    0.8078432   0.5775635  -0.9125778
O   -1.2867655   2.3169022   2.9931901
H   -1.9054810   2.5901211   3.6702380
H   -0.6642437   1.7524707   3.4511583
O    0.0728894  -1.0443911  -1.7670505
H   -0.4978627  -1.3704209  -1.0714947
H    0.8661039  -1.5748599  -1.6944908
O   -1.6898726  -1.5509047   0.4758613
H   -2.3611597  -2.2221120   0.5971283
H   -1.0346225  -1.7434751   1.1462456
O    1.8360665   4.4047901  -3.3822334
H    1.7092737   3.6753478  -3.9886067
H    2.0440614   5.1505816  -3.9447140
O    1.5373213   1.9217587  -4.8719591
H    2.1421386   1.3455636  -4.4050046
H    1.6883922   1.7286323  -5.7970164
O    3.4187917   2.7580267  -1.5300238
H    3.0398931   3.4254392  -2.1017297
H    3.6241753   3.2247511  -0.7201861
O    0.8816549   0.6364132   3.9570498
H    1.6325900   0.8199848   3.3929140
H    1.2525827   0.5742309   4.8370482
O    0.6870432   3.6453861   1.2005987
H    0.7489272   2.8352625   0.6949097
H    0.0337630   3.4579709   1.8743581
O    2.9432312   0.9215743   1.8768574
H    3.4455030   1.7355393   1.8446798
H    2.3345052   0.9863994   1.1412613
O    3.6397815   3.8338641   1.2111052
H    4.0754921   4.5997312   1.5845423
H    2.7064490   4.0044526   1.3361703
O   -1.7684850   2.5115745  -1.7043800
H   -1.4120837   1.9182917  -2.3922602
H   -1.9019821   2.0376624  -0.8619006
H   -1.2006865   3.2959537  -1.5837994
58
   Energy =    -1091.641227      kJ/mol
O   -1.4645494   2.2211955   4.3552151
H   -1.6337841   2.9832470   3.8016012
H   -1.7639666   2.4855760   5.2248722
O    1.1896597   1.0149602   3.8824043
H    1.5590769   1.5042212   3.1475534
H    0.3684407   1.4644618   4.0808962
O    2.4696980   2.0083167   1.4610718
H    3.0701923   1.2784017   1.3111321
H    2.8147863   2.7176798   0.9192514
O    2.1178547  -1.5766271   3.1841205
H    2.3202576  -2.1135556   3.9500135
H    1.8243739  -0.7414709   3.5477608
O    2.2604416  -0.4616060  -1.3614290
H    2.8349089  -0.4796526  -0.5962408
H    2.3442676   0.4284049  -1.7030501
O   -1.8425034  -0.3407149  -1.9485663
H   -2.5602332  -0.1187173  -1.3557491
H   -1.4747689   0.5042946  -2.2066002
O   -0.4626593   2.1039191  -2.4072857
H   -0.8492107   2.9786622  -2.3718789
H    0.4659114   2.2590670  -2.5791486
O    3.0109693   4.1960929  -0.4235515
H    3.5817486   4.9562877  -0.3132518
H    2.1327281   4.5265916  -0.2356307
O   -0.2792584  -1.9669961   1.5339829
H    0.4979735  -1.8964490   2.0878647
H   -0.8780310  -1.3032338   1.8756584
O   -3.9370422   0.3960750  -0.0037093
H   -3.4182807   0.2365266   0.7845053
H   -4.6761478  -0.2074085   0.0696512
O    0.2976395   4.7883907   0.1279849
H   -0.1794401   4.5156940   0.9114917
H   -0.3707176   4.8352046  -0.5553588
O    3.8344904  -0.5483962   1.0641118
H    3.3601932  -0.9910735   1.7676245
H    4.7263098  -0.8902867   1.1242805
O   -0.1253360   1.2625260   0.3895937
H    0.7464180   1.5232509   0.6861047
H   -0.2012210   1.6353761  -0.4885154
O   -1.8884662   4.5704541  -1.8636121
H   -2.3091603   5.1800541  -2.4696283
H   -2.6077428   4.2195972  -1.3388342
O   -2.0639467   0.2969161   2.1821588
H   -1.4015029   0.6977352   1.6196967
H   -2.0104243   0.7872120   3.0022786
O   -1.9175247   4.2125544   2.2615604
H   -2.5435389   3.9245713   1.5974646
H   -2.1882857   5.1053044   2.4749547
O    2.4477540   2.2304206  -2.4654942
H    2.7301724   2.9303377  -1.8771005
H    2.9837669   2.3458875  -3.2498467
O   -3.7429074   3.3608838   0.0557638
H   -4.6492199   3.6640484   0.1061619
H   -3.8114564   2.4075499   0.0077338
O    0.0763036  -1.5007580  -0.8671421
H   -0.6744711  -1.0135030  -1.2558650
H    0.9226917  -1.0492932  -1.0460065
H   -0.0526024  -1.6465156   0.0890606
58
   Energy =    -1091.503500      kJ/mol
O   -3.9331027  -0.8238969   3.6545445
H   -4.3026440  -0.5999182   2.8006569
H   -4.6951796  -0.9807495   4.2117584
O   -5.0745307  -1.8242971  -1.3567090
H   -4.4153887  -2.3934524  -0.9599152
H   -5.8194129  -2.4011689  -1.5246989
O   -4.5878005   0.0129654   0.9389122
H   -3.6379793   0.0738306   0.8389801
H   -4.8671834  -0.5628618   0.2274211
O   -3.1721212   3.8304977   3.2668395
H   -3.8628524   3.5787361   2.6541751
H   -3.6234138   4.3371978   3.9417034
O    0.9622085   2.4778603   1.4333589
H    0.4171075   3.2642936   1.4488141
H    1.0650898   2.2758591   0.5035943
O    0.4774477  -0.9682758  -0.4130791
H    0.0995279  -1.4437352  -1.1526508
H    0.8793377  -0.1938424  -0.8062566
O   -2.0378237  -2.8893682   2.7326565
H   -2.1029557  -3.6707532   3.2813335
H   -2.6557250  -2.2709675   3.1220533
O   -1.3522833   1.5884793  -2.4943525
H   -1.8379992   2.1296937  -1.8722446
H   -1.9549528   0.8789686  -2.7162426
O   -4.9785870   2.8755480   1.2252144
H   -5.8395841   3.1597858   0.9190380
H   -4.9904725   1.9239680   1.1241915
O    0.4980898  -1.5256300   2.3640670
H   -0.3072406  -2.0209503   2.5122288
H    0.5689444  -1.4627313   1.4117673
O   -3.1059646  -0.6750625  -3.2424950
H   -3.4824490  -0.5463851  -4.1128701
H   -3.8358036  -0.9907228  -2.7100057
O   -0.8752211   4.7047289   1.6658938
H   -0.6114787   5.6141868   1.8043769
H   -1.5502357   4.5478453   2.3258893
O   -1.7433739   0.4888216   0.8721059
H   -1.8126045   1.3525847   0.4659389
H   -1.0741225   0.0359122   0.3594394
O   -0.9853894  -2.4785403  -2.3565632
H   -1.6370743  -1.9410456  -2.8062936
H   -0.6907908  -3.1026860  -3.0195150
O   -1.9634485   1.2991325   4.1202859
H   -2.3839472   2.1129622   3.8433145
H   -2.6202674   0.6224904   3.9572039
O   -2.4356155   3.1154614  -0.2867972
H   -3.3104888   3.1348922   0.1005919
H   -1.9302519   3.7417059   0.2311572
O    1.2531049   1.7107298  -1.3419863
H    1.9230701   2.0107268  -1.9559893
H    0.4372064   1.7475488  -1.8407902
O   -2.8631500  -3.1127273  -0.1291806
H   -2.5004049  -3.0292654   0.7524664
H   -2.1114238  -2.9953315  -0.7096780
O    0.2486378   0.8268031   3.1215106
H    0.3203975  -0.0924989   2.8022616
H    0.4999607   1.4640586   2.4265805
H   -0.6445761   1.0133020   3.4673035
58
   Energy =    -1091.491073      kJ/mol
O   -1.6498548  -4.6065797  -0.8841142
H   -1.6361815  -4.0604839  -1.6698900
H   -2.1401245  -5.3866406  -1.1429421
O   -1.8453172   1.2527128   1.7695477
H   -2.4958241   0.7261388   1.3054229
H   -1.3615002   1.7014291   1.0764201
O   -0.9342668  -2.1928776   3.7132374
H   -1.5020218  -2.4768786   2.9971026
H   -0.2797315  -2.8868395   3.7897329
O   -0.3139075   2.4632101  -0.4127232
H   -0.3793066   3.3956191  -0.6181194
H    0.6167689   2.3202278  -0.2417005
O    3.1133474  -4.8903357  -0.9823714
H    2.6031997  -4.2654804  -1.4973047
H    3.3879790  -5.5541525  -1.6146498
O    1.9529784   0.5598040   2.7895078
H    2.2968198  -0.3243591   2.6634926
H    2.1209527   1.0029768   1.9581031
O    0.2863944  -1.6475811   0.4954094
H    1.0008009  -1.8336030   1.1044007
H   -0.4718080  -2.0938601   0.8719932
O   -2.3124108  -2.8042592   1.3041445
H   -2.8818094  -2.1257613   0.9418227
H   -2.2576337  -3.4648604   0.6138860
O    4.6620664  -2.9424353   0.5336230
H    5.5811872  -3.1556315   0.6936717
H    4.3267950  -3.6869572   0.0344923
O    0.7099285  -5.1325016   0.8509211
H    1.4782265  -5.1577340   0.2808923
H   -0.0259699  -4.9932468   0.2551754
O    1.4064938  -2.7797557  -1.9814547
H    1.0159277  -2.5163137  -1.1484435
H    0.6716862  -2.8022017  -2.5941579
O   -3.6202373  -0.4642246   0.1170895
H   -4.4648746  -0.2485091  -0.2777597
H   -2.9893104  -0.3600964  -0.5949076
O    2.5380611  -2.1591413   2.3138418
H    3.2844114  -2.4937394   1.8169952
H    2.2179811  -2.9160253   2.8042770
O    2.4438866   1.7549375   0.1455025
H    3.1592854   2.3855624   0.0657017
H    2.7718644   0.9649380  -0.2836626
O    1.0459756  -4.3266920   3.5554027
H    1.1995062  -5.0540191   4.1581256
H    0.8972816  -4.7452520   2.7077301
O   -1.4408503  -2.6634651  -3.0654264
H   -1.4632800  -1.7741223  -2.7126978
H   -1.7920303  -2.5786861  -3.9516185
O    3.3933956  -0.6868053  -0.9949445
H    2.7866590  -1.2265392  -1.5013131
H    3.9276728  -1.3163955  -0.5111931
O   -1.1877145  -0.1971168  -1.5150480
H   -0.9360041   0.7259551  -1.4942773
H   -0.6575434  -0.6055028  -0.8309494
O   -0.3954029   0.1904760   3.4458603
H   -0.5929009  -0.7580305   3.5621172
H    0.5392676   0.3308391   3.2032190
H   -0.9960057   0.6005054   2.7952162
58
   Energy =    -1091.405231      kJ/mol
O   -1.5393570  -4.3631325   1.1205635
H   -2.0885379  -3.6354765   1.4117136
H   -0.7808430  -4.3390827   1.7035980
O   -1.0585200  -4.1804108  -1.6897361
H   -1.2215519  -4.3050065  -0.7549913
H   -0.9293221  -5.0653158  -2.0304738
O    0.8945177  -1.9886288  -1.6902903
H    0.3657924  -2.7857982  -1.7189556
H    0.5491201  -1.4463951  -2.3991868
O   -2.6635463  -2.0521087  -2.8100422
H   -3.3797342  -2.3939696  -3.3448854
H   -2.2175458  -2.8318971  -2.4800954
O   -0.2268299   1.7741000  -1.5202580
H   -0.2521545   1.1570858  -2.2513554
H    0.6964737   1.8132137  -1.2715978
O    1.2027494   1.3516386   1.9691940
H    1.7368541   1.6569606   1.2361442
H    1.8355276   1.0109763   2.6011688
O   -1.5641042   1.8184391   2.3179276
H   -1.8573279   1.2367927   3.0190400
H   -0.6108792   1.7335150   2.3190709
O    3.2112910  -0.8708479  -0.3198806
H    2.5550460  -1.3789351  -0.7963689
H    3.3555366  -1.3633584   0.4878804
O   -3.5303690  -0.3870707  -0.5712950
H   -3.4220954  -0.9200025   0.2161767
H   -3.2627580  -0.9617553  -1.2882143
O   -2.2332609  -0.1110690   4.4236129
H   -2.7997792   0.0825879   5.1702087
H   -1.4119452  -0.4062421   4.8162508
O    3.5216322  -2.2486531   2.3092086
H    2.6574622  -2.6291802   2.4649664
H    4.1263938  -2.9857758   2.3914566
O   -0.5288803  -0.2144262  -3.5928503
H   -0.4856324  -0.0384343  -4.5325352
H   -1.3240255  -0.7355120  -3.4830096
O   -0.2087503  -0.9013245   0.7794441
H    0.1643703  -1.1742972  -0.0584809
H    0.3355072  -0.1640682   1.0552847
O    2.8490008   0.0470000   3.9902361
H    3.2304623  -0.6811807   3.5002450
H    3.5968476   0.4701795   4.4115385
O   -2.6934738  -1.6624836   1.9284123
H   -1.8546715  -1.3527047   1.5873860
H   -2.7587588  -1.2685198   2.7981144
O    0.7029732  -2.8794119   2.8182047
H    0.5200447  -2.4531652   3.6552843
H    0.3771325  -2.2654219   2.1604088
O    2.5062926   1.8615329  -0.5928272
H    3.2172194   2.4116710  -0.9211294
H    2.8730368   0.9776684  -0.5812781
O    0.4049935  -1.0710508   5.2281800
H    0.5973286  -1.3816750   6.1126974
H    1.2060617  -0.6270649   4.9506597
O   -2.1882401   1.6280838  -0.0601190
H   -2.7056819   0.8246087  -0.2572671
H   -1.9517711   1.6743335   0.8854650
H   -1.3961929   1.6876394  -0.6269524
58
   Energy =    -1091.376984      kJ/mol
O   -0.2069773  -2.9870315  -3.3489432
H   -1.1279371  -3.1656266  -3.5381205
H    0.2753569  -3.5757975  -3.9290808
O   -4.0341588  -1.9807889   1.0640180
H   -4.4308487  -1.4631787   0.3636124
H   -3.8031098  -2.8107046   0.6472355
O   -0.0355581  -1.3448303   1.7114546
H    0.6721446  -0.7950369   1.3756937
H   -0.1242769  -2.0434529   1.0634525
O   -4.6899887  -0.2989950  -1.2948065
H   -4.8802566  -0.5637316  -2.1945642
H   -3.7345167  -0.3028445  -1.2408650
O    0.5576757   1.6129297  -4.2811597
H    0.3953456   2.4111595  -3.7788358
H    1.0596261   1.9061351  -5.0413753
O   -2.5782748   1.8069283   1.4864277
H   -3.3321675   2.0707760   0.9592832
H   -1.8216021   1.9839900   0.9279057
O   -1.8464535  -0.4279140  -1.0748785
H   -1.2567447   0.2693656  -0.7887037
H   -1.3860228  -1.2370980  -0.8533470
O   -0.6520886  -3.0789653  -0.4435679
H   -1.4576206  -3.5943080  -0.4062652
H   -0.3373381  -3.1908985  -1.3403702
O   -0.2583360   3.7463170  -2.4707749
H   -0.1180304   4.6921600  -2.4314487
H   -1.2081957   3.6473484  -2.5326056
O    1.2822081  -0.5975567  -2.4682835
H    1.1305487   0.1046417  -3.1005557
H    0.8208362  -1.3523946  -2.8332589
O   -2.1013287   0.3306444  -3.8921402
H   -1.2871253   0.7161510  -4.2151090
H   -1.8848663   0.0128225  -3.0157930
O   -3.3161274  -4.2971113  -0.5828314
H   -3.6082281  -5.1965827  -0.4362718
H   -3.3960459  -4.1702257  -1.5280109
O   -0.3064671   1.8804991  -0.2122823
H   -0.1717567   2.5230646  -0.9085681
H    0.5611397   1.5062517  -0.0604652
O   -4.8057351   2.4295670  -0.2926222
H   -5.6617360   2.8005203  -0.0792978
H   -4.9959939   1.5357201  -0.5766829
O    1.9934345   0.1526465   0.1928562
H    2.9356799   0.2332083   0.3396029
H    1.9174124  -0.1679749  -0.7056279
O   -4.5392997  -1.1453046  -4.1850978
H   -3.7810871  -0.5714363  -4.2929876
H   -5.1198638  -0.9140993  -4.9099017
O   -3.0070362   2.9689571  -2.6547405
H   -2.8850352   2.0996978  -3.0359955
H   -3.6120494   2.8285137  -1.9266705
O   -3.1348943  -3.6184711  -3.4583090
H   -3.4009302  -4.2969745  -4.0785583
H   -3.6345182  -2.8453455  -3.7200419
O   -2.3300456  -0.5544823   2.1535949
H   -1.4189221  -0.8597187   1.9836822
H   -2.4472754   0.3770133   1.8875897
H   -2.9845919  -1.1325725   1.7182027
58
   Energy =    -1091.350376      kJ/mol
O    2.2368127  -2.6636273  -1.0092334
H    1.5527514  -3.2973961  -0.7941786
H    1.7706178  -1.9412473  -1.4295673
O   -0.8817788  -0.0125337   5.0366341
H   -1.1201379   0.1633194   5.9466406
H   -1.1870478  -0.9054240   4.8772319
O   -3.5802529  -1.4734701   1.9425077
H   -3.1587659  -0.6177694   2.0198147
H   -4.5144571  -1.2756072   1.8795459
O    3.8783531   0.8223069   0.2033219
H    3.6297408   1.4360358   0.8942489
H    3.5077734   1.1975658  -0.5952411
O   -1.8675547  -2.6184775   4.0116463
H   -2.2632780  -3.3350157   4.5074561
H   -2.5475061  -2.3504112   3.3938617
O    3.0516728  -2.0548600   2.9695086
H    2.2195129  -2.5147007   2.8603860
H    2.8164337  -1.2322040   3.3981703
O   -1.9658570  -2.2763831  -0.4547788
H   -2.0066993  -1.5054245  -1.0202927
H   -2.5522281  -2.0709614   0.2731101
O    0.4619029  -3.0561703   2.2886680
H    0.2422179  -3.6350567   1.5589555
H   -0.3266320  -3.0441979   2.8308124
O    0.9278473  -0.2909478  -1.8140381
H    1.3981188   0.5187718  -2.0116495
H    0.0209256  -0.1069443  -2.0579378
O    0.6203647  -0.3883361   1.1084696
H    0.5098718  -1.3182167   1.3058644
H    0.6913060  -0.3526142   0.1547702
O   -0.0438762  -4.3374857  -0.2749287
H   -0.7780160  -3.7498906  -0.4527546
H   -0.3103793  -5.1751844  -0.6531987
O    1.2239283   3.7274239   0.0087733
H    1.0983347   4.6741059   0.0709877
H    1.7239032   3.5000255   0.7924609
O    2.9276890   2.7664994   2.1984245
H    2.5217428   2.1392106   2.7963941
H    3.5538505   3.2446890   2.7416628
O    1.6452950   0.5898860   3.6139851
H    1.3126056   0.2770280   2.7729804
H    0.9148625   0.4693397   4.2204405
O   -1.9202977   0.1871309  -2.0665491
H   -1.8672711   0.9779492  -1.5302229
H   -2.4939454   0.4286391  -2.7934972
O    2.4975545   2.1205906  -2.0434620
H    2.8560304   2.5855270  -2.7992267
H    2.0690294   2.8010871  -1.5246729
O   -1.7989845   0.8340738   2.2812518
H   -1.6195636   0.8123579   3.2210325
H   -1.0303019   0.4280388   1.8811095
O   -1.4309055   2.3776179  -0.2861474
H   -0.5824843   2.8070174  -0.1782173
H   -1.6633480   2.0816909   0.5937667
O    3.7336142  -1.5915774   0.6217351
H    3.1398167  -2.0345582  -0.0133698
H    3.7869812  -0.6328793   0.4478514
H    3.4647596  -1.7704407   1.5425558
58
   Energy =    -1091.272101      kJ/mol
O   -2.3402346   4.3556432   1.3028349
H   -2.7125121   3.5158890   1.0343695
H   -2.9470269   5.0088865   0.9550886
O    3.0239471   1.2567214   0.0955087
H    3.0916857   2.1542597   0.4206053
H    2.2233367   1.2515475  -0.4287503
O    2.2044643   0.1542168   3.9071603
H    1.5132943  -0.1809870   4.4779260
H    2.0242208   1.0915132   3.8375968
O    0.3041138   1.1312359  -1.0066035
H   -0.0225998   0.3383724  -1.4314293
H    0.0953341   1.0102788  -0.0805194
O   -3.8119805   0.7124095   3.4174232
H   -3.1867566   1.0698246   4.0476620
H   -3.5811257   1.1298862   2.5878025
O   -0.8146960  -1.5700035  -1.5589937
H   -0.8077097  -2.1056053  -2.3520468
H   -1.7363324  -1.5311877  -1.3041782
O   -0.3781104   1.0342976   1.7703222
H    0.2089296   1.5652312   2.3082299
H   -0.4745732   0.2159626   2.2570194
O    1.3834436   2.8044915   3.3205396
H    1.8864235   3.2775825   2.6579331
H    0.6670732   3.3975487   3.5462558
O   -3.7640771  -1.9432908   2.3449397
H   -3.9335857  -1.1066082   2.7774675
H   -4.3808009  -2.5521585   2.7508747
O   -0.1627068  -0.5611718   5.4970728
H   -0.1206056  -0.9465509   6.3720367
H   -0.7086255   0.2175072   5.6042311
O   -2.9734382   1.6026762   0.6562161
H   -3.2569646   0.8551402   0.1302371
H   -2.0854257   1.3777620   0.9331612
O    2.8006880   4.0200278   1.0827483
H    3.3605377   4.7712416   0.8875629
H    1.9930970   4.1908241   0.5985204
O    0.8944804  -2.0965197   0.7747617
H    0.2317616  -2.0592752   1.4641585
H    0.4042829  -1.9632800  -0.0362900
O   -3.5026649  -1.1733978  -0.4817810
H   -4.3018214  -1.3847285  -0.9640043
H   -3.6512361  -1.5270846   0.3949650
O   -1.8522368   1.8037932   5.4205531
H   -2.3566271   2.0864038   6.1831624
H   -1.5868289   2.6181274   4.9936225
O   -1.0905171   4.2075629   3.9247644
H   -1.0916078   5.0838592   4.3094133
H   -1.5364466   4.3140576   3.0847304
O   -0.8981307  -1.6007734   2.9033205
H   -1.8353446  -1.7800073   2.8301320
H   -0.7580025  -1.4346838   3.8353235
O    0.2565428   4.0411283  -0.1998672
H    0.1653175   3.1874309  -0.6226319
H   -0.5820652   4.1819263   0.2391815
O    2.6948808  -0.6464107   1.6274956
H    1.9907352  -1.2265940   1.2814437
H    2.8486035   0.1153087   1.0372935
H    2.4989542  -0.3554821   2.5380772
58
   Energy =    -1091.198146      kJ/mol
O    1.4507353   4.0836048   4.2765975
H    1.8570428   3.2498623   4.0407185
H    0.6003071   3.8407726   4.6421871
O   -0.7952556   6.0070597  -1.4719690
H   -1.1479593   5.1193353  -1.4136875
H   -1.4255122   6.4801331  -2.0149510
O   -2.6166603  -0.2425568   1.3665637
H   -3.0344218  -1.0961556   1.2538885
H   -1.7649142  -0.3344688   0.9400289
O    3.0374997   4.5472891   0.5272946
H    3.2626454   3.6195860   0.4600060
H    2.7334672   4.7842188  -0.3486505
O   -3.7394503   2.3791651   0.8683746
H   -3.5055388   1.4629879   1.0158741
H   -4.6913757   2.3706300   0.7703118
O   -0.5317969   6.2235928   1.4578724
H   -0.6546029   6.2247357   0.5087841
H   -1.1597477   5.5772264   1.7799586
O   -1.3003636   0.6162399   3.9708397
H   -1.8511167   0.3531115   3.2337605
H   -0.5063445   0.0904485   3.8763491
O    0.2128610   2.7101695   1.3975226
H    0.9078610   2.4696497   2.0098759
H   -0.4732667   3.0853798   1.9491541
O    2.4550825   1.7289544   3.0264422
H    3.0219497   1.6816305   2.2568492
H    2.1697284   0.8267889   3.1696958
O   -2.0813679   4.1010742   2.5364446
H   -2.0244702   3.8381555   3.4548604
H   -2.7627652   3.5390584   2.1680871
O   -1.1915276   3.1821866   5.1626755
H   -1.2538589   2.2616375   4.9085981
H   -1.5354575   3.2081898   6.0553609
O    1.9967184   5.3678727  -2.0437996
H    1.1242101   5.7381359  -1.9115664
H    2.4412281   5.9983042  -2.6102080
O   -1.4750731   3.2435625  -0.9341574
H   -0.8687916   3.1304065  -0.2023994
H   -2.3247416   2.9751494  -0.5850599
O    0.9726132   2.5832496  -2.5647327
H    1.3734866   3.4507353  -2.5135433
H    0.1023553   2.6985789  -2.1836793
O    1.1634738  -0.8955769   3.1592577
H    1.4318586  -1.8016988   3.3101352
H    0.9069588  -0.8719537   2.2375782
O    3.8211015   1.7495892   0.4615984
H    3.4165742   1.2223376  -0.2270341
H    4.7598349   1.5906096   0.3648703
O    0.1822032  -0.1097588   0.4926250
H    0.1756215   0.8129039   0.7465964
H    0.7945927  -0.1518246  -0.2415826
O    2.3129972   0.2760881  -1.5599644
H    2.5848187  -0.3014968  -2.2729581
H    1.8952100   1.0172885  -1.9980592
O    1.6821678   5.5528495   2.3087325
H    0.8100383   5.8218497   1.9634576
H    1.5913163   4.9700064   3.0860520
H    2.2250563   5.1350129   1.6138438
58
   Energy =    -1091.180342      kJ/mol
O   -3.0892013   0.2108773   2.0972930
H   -2.2012290   0.4226093   1.8100195
H   -3.6317915   0.3508042   1.3214917
O   -0.4236870  -2.3453650  -1.6300297
H   -0.8920007  -3.0917932  -2.0033641
H   -0.4709473  -2.4816865  -0.6839672
O   -1.3721575   0.4198731  -1.4230909
H   -0.8166149   1.0137619  -1.9275903
H   -1.0668039  -0.4550152  -1.6622163
O   -3.6932859   3.9984062   0.6365979
H   -4.3569821   4.6460459   0.4001209
H   -3.9492885   3.2083519   0.1610685
O    1.1146379   3.8921204   2.4885124
H    1.9184534   3.4739953   2.1804488
H    0.5999684   4.0360448   1.6946280
O    2.0673413   0.1552551   2.5296475
H    2.6476867   0.8630763   2.2502916
H    2.4111648  -0.6233116   2.0920740
O   -1.6917764  -1.7253208   3.7628172
H   -2.3566411  -1.1955297   3.3233543
H   -2.1897540  -2.3065518   4.3373083
O    2.4569202   1.1904858  -0.8656116
H    1.8257010   1.6491438  -1.4197293
H    2.4628426   0.2940296  -1.2005483
O   -3.9990874   1.3520433  -0.5868745
H   -4.6738386   1.0631836  -1.2009773
H   -3.1772937   1.0536487  -0.9760621
O    0.1313868   0.4377330   4.5574955
H    0.8561222   0.2471503   3.9622745
H   -0.4974389  -0.2668725   4.4027030
O    2.4126490  -1.6519453  -1.6616704
H    1.5144032  -1.9549567  -1.7927803
H    2.8844365  -1.9588319  -2.4356784
O   -0.7874055   3.7281058   0.1935483
H   -1.7073701   3.9787047   0.2755029
H   -0.7432960   2.8507878   0.5733097
O   -0.4246238   1.0422109   1.2601778
H   -0.5234281   0.6694495   0.3843137
H    0.4148520   0.7040086   1.5712258
O    2.7103306  -2.2929452   1.1761831
H    3.3765555  -2.9489836   1.3801666
H    2.7708195  -2.1767395   0.2281912
O   -2.7699104   2.9280514   3.2639963
H   -2.9992702   2.0402831   2.9899292
H   -3.0682963   3.4852704   2.5454394
O    0.3347024   2.6305544  -2.3170370
H   -0.0090057   3.1749474  -1.6089747
H    0.4667455   3.2385124  -3.0442253
O    3.4370737   2.5046209   1.4443790
H    3.2426538   2.1515302   0.5764049
H    4.3427882   2.8074482   1.3825067
O   -0.2476349  -2.4292520   1.2078793
H   -0.6591627  -2.2706646   2.0572003
H    0.6892364  -2.4684543   1.3991554
O   -0.4398088   2.7863508   4.0586447
H   -1.3556551   2.8664264   3.7315375
H   -0.2094654   1.8563464   4.2436292
H    0.1949076   3.1921746   3.4384610
58
   Energy =    -1091.084882      kJ/mol
O   -2.1443523  -2.5188633   0.3300329
H   -1.2124183  -2.7294625   0.2752773
H   -2.2803437  -1.8558775  -0.3465818
O    0.7311915  -2.9330929  -0.4529668
H    0.8216823  -1.9871551  -0.5663886
H    1.5005080  -3.1880844   0.0559367
O   -0.0673040  -3.2252685  -3.2976295
H    0.4609315  -3.8714059  -3.7659510
H    0.2779889  -3.2349619  -2.4051442
O   -4.0279030  -4.3532166  -0.9702117
H   -3.3421716  -3.9642536  -0.4276884
H   -4.1048712  -5.2521586  -0.6511029
O   -4.7256470  -1.0943382  -4.4519152
H   -4.1693280  -1.8403759  -4.2287826
H   -4.1692624  -0.5336759  -4.9922348
O   -2.7996530   1.9077550  -3.3199076
H   -2.7419256   1.6343070  -4.2351917
H   -2.0512794   2.4913335  -3.1965206
O   -5.0533875   1.8563505  -1.6121217
H   -4.2975119   2.0394561  -2.1697736
H   -4.6963793   1.8335237  -0.7244983
O   -0.4177864  -0.6278696  -4.7019900
H   -0.2196503  -1.4478054  -4.2499959
H    0.2071287   0.0012327  -4.3420417
O   -5.7613048  -1.9852648  -0.6272409
H   -5.3146214  -2.8142953  -0.7976332
H   -5.3762242  -1.6691168   0.1898361
O   -3.8905717   1.6584982   1.0449282
H   -4.1931142   2.2238598   1.7553404
H   -4.0347568   0.7694020   1.3683008
O    1.2685622   1.4308243  -3.4353872
H    2.1315393   1.7255903  -3.7256196
H    0.8039067   2.2362194  -3.2089245
O   -2.9636388  -3.0520680  -3.3841432
H   -3.3083464  -3.6189189  -2.6944274
H   -2.0292904  -3.2563460  -3.4175323
O   -2.5357254  -0.5915128  -1.8248827
H   -2.6887275  -1.2987977  -2.4511332
H   -2.6322420   0.2094191  -2.3397070
O   -0.5066720   3.5318207  -2.4987382
H   -0.7164522   3.2691400  -1.6027235
H   -0.4622459   4.4871655  -2.4641857
O   -4.2574269  -1.1470827   1.8020602
H   -4.4277284  -1.4637233   2.6889578
H   -3.4725863  -1.6197098   1.5254734
O    0.3075346  -0.1584044  -1.1373481
H    0.7566829   0.3401509  -1.8196673
H   -0.5700518  -0.3082118  -1.4884196
O   -2.7405677   0.5105362  -5.8702532
H   -1.9154239   0.0826107  -5.6425063
H   -2.6647884   0.6943046  -6.8063824
O   -1.1761556   2.3048208   0.0083224
H   -0.6997822   1.4821981  -0.1021835
H   -2.0264173   2.0437513   0.3615207
O   -5.8951919  -0.3195736  -2.4318639
H   -5.5628247   0.5429516  -2.1191854
H   -5.4286901  -0.6078123  -3.2390071
H   -5.8410053  -0.9958009  -1.7304610
58
   Energy =    -1091.064544      kJ/mol
O    4.6216547  -1.1391785  -0.3258814
H    4.0553227  -1.8661869  -0.5839089
H    4.8566318  -1.3290914   0.5821770
O    2.8316019   0.0642618   3.1141301
H    2.2775119   0.0578738   3.8943831
H    2.3209683  -0.4037623   2.4537832
O    0.9692341  -3.0822974   5.0487019
H    1.7426271  -3.3188937   4.5370997
H    0.9293433  -3.7413860   5.7414227
O    1.7575121   0.7487557  -2.4546023
H    0.9999887   1.2825045  -2.2156009
H    1.3941219  -0.1197855  -2.6261688
O    0.7858934  -0.2026976   5.2205546
H    0.7447007   0.1363729   6.1145264
H    0.8180940  -1.1533171   5.3260865
O    2.8135275   2.2041507   1.1335523
H    1.9141820   2.5311809   1.1425071
H    2.8554166   1.5979122   1.8728570
O    3.0664450  -3.7076242   3.2115463
H    2.7451981  -4.1136257   2.4066771
H    3.7812226  -3.1396187   2.9246422
O    1.3326146  -1.2850437   0.9953249
H    1.8137176  -1.8146571   0.3597931
H    0.8297083  -1.9202053   1.5047427
O    2.6341246  -3.0374599  -1.0450429
H    2.2721347  -3.7855731  -0.5705524
H    1.9703468  -2.8259026  -1.7011632
O   -0.0148964   2.9876894   1.2548630
H   -0.3234875   2.3043041   1.8495118
H   -0.2614569   3.8072319   1.6831260
O    5.1203068  -1.6186906   2.5006493
H    4.5143185  -0.9619093   2.8430929
H    5.9378196  -1.4592711   2.9719343
O   -0.5322564   2.2607571  -1.4898976
H   -0.3894860   2.6457872  -0.6254790
H   -1.0014358   2.9366071  -1.9787216
O   -0.7757803   0.8393812   2.9529226
H   -1.4018114   0.1600702   2.7029766
H   -0.3533156   0.4977446   3.7407419
O   -1.0640377  -0.5053788  -0.5738486
H   -1.0453637   0.4114579  -0.8475510
H   -0.2716683  -0.6147851  -0.0484609
O    1.4747492  -4.8546033   0.9126270
H    1.2988961  -5.7953065   0.9147536
H    0.7281552  -4.4702336   1.3716571
O    0.4893812  -1.9225418  -2.7149772
H    0.0302333  -2.2713833  -3.4787469
H   -0.2085564  -1.6447766  -2.1220348
O   -0.3629950  -3.1932782   2.4102411
H   -0.1194665  -3.1608407   3.3351698
H   -1.1788520  -2.6956120   2.3596756
O   -2.5393458  -1.3166172   1.8712363
H   -2.2958938  -1.0757451   0.9776128
H   -3.4951639  -1.3614614   1.8553608
O    3.6136686   1.0284049  -0.8718085
H    2.8894099   0.9132689  -1.5155311
H    3.3074871   1.4999413  -0.0742548
H    4.0234928   0.1730382  -0.6425105
58
   Energy =    -1091.007678      kJ/mol
O    0.6675855  -0.3979558  -1.7911487
H    0.5372610  -0.8677137  -2.6146743
H    0.9833067  -1.0651784  -1.1820630
O    1.2911359  -2.3637405   0.2633878
H    0.6610854  -3.0713938   0.1287976
H    2.1178048  -2.8102930   0.4452137
O    0.1953250   2.2739860  -0.9520251
H    0.5010317   1.4386332  -1.3049845
H   -0.2576331   2.6920431  -1.6840829
O   -2.6008498  -2.0153077   1.2227717
H   -2.4776617  -1.4482997   0.4617343
H   -2.2431251  -2.8606766   0.9521507
O   -4.7860613  -0.0321233  -4.7435200
H   -5.2588736   0.6167157  -4.2226480
H   -5.0770191   0.1235748  -5.6418256
O   -4.8831605  -0.3303877   1.8012473
H   -5.3983570  -0.5037890   2.5888740
H   -4.1931472  -0.9933582   1.8154947
O   -2.1672980  -0.2815957  -1.0205752
H   -2.5959676   0.5309322  -1.2887020
H   -1.2557342  -0.1719867  -1.2905539
O   -0.3008535  -1.7939334  -4.1679436
H    0.0442478  -2.3428724  -4.8718061
H   -0.9612798  -2.3391104  -3.7407781
O   -6.0589288   1.7527865  -2.8300752
H   -6.1746565   1.0817095  -2.1576809
H   -6.8476529   2.2913731  -2.7693295
O   -1.9058337   0.7058037  -4.4185930
H   -2.8100175   0.4158987  -4.5379997
H   -1.3909870  -0.1006560  -4.4387628
O   -5.2273094  -2.4551493  -3.1191534
H   -5.1770506  -1.7357915  -3.7483192
H   -5.9359766  -3.0095474  -3.4451669
O   -0.9658120  -4.1601597  -0.2118087
H   -1.0305484  -5.1148082  -0.1942985
H   -1.4255915  -3.9034337  -1.0108994
O   -3.4749089   2.2835492  -1.5574622
H   -4.3021334   2.2211165  -2.0345923
H   -2.8853318   2.7384455  -2.1585606
O   -3.2635211   2.0584088   1.2591475
H   -3.8158751   1.3175695   1.5079719
H   -3.4713272   2.2134685   0.3379395
O   -1.3054232   3.2229804  -3.2624423
H   -1.1028116   3.9208623  -3.8851466
H   -1.4191881   2.4430770  -3.8052678
O   -2.4009696  -2.8510347  -2.3925823
H   -2.3642170  -1.9904814  -1.9755110
H   -3.3074404  -2.9358657  -2.6874816
O   -5.9335072  -0.3939625  -0.9964547
H   -5.5875725  -0.4908979  -0.1094462
H   -5.6704717  -1.1971848  -1.4453395
O   -0.1726523  -0.4465699   2.0060401
H   -0.9690289  -0.9733458   1.9416758
H    0.4861293  -0.9486300   1.5266720
O   -0.8037253   1.8191778   1.2498722
H   -0.5339187   0.9301449   1.5482188
H   -0.4297947   2.0275017   0.3729670
H   -1.7748428   1.9146081   1.2529392
58
   Energy =    -1090.980535      kJ/mol
O   -0.7729010  -0.2814606   4.3896929
H   -1.2161956   0.1698911   5.1077617
H   -1.0479393   0.1904930   3.6039035
O    2.1814893  -0.5383594   4.4287159
H    2.4957049  -0.2613754   5.2891807
H    1.2303445  -0.4457826   4.4797480
O    3.2112403  -2.7140887   2.7946780
H    2.9601076  -2.0484468   3.4347597
H    3.8387290  -3.2680112   3.2586597
O   -1.4630092  -3.0121237   3.5228559
H   -1.8654694  -3.5743449   4.1845087
H   -1.2776435  -2.1942833   3.9839719
O   -0.0109040  -3.4612601  -1.1731751
H    0.2677688  -3.5875522  -0.2663989
H    0.8047579  -3.3504155  -1.6612943
O    1.4166105  -0.2040293  -2.1608413
H    1.2252032  -0.3696114  -1.2379128
H    1.8030707  -1.0209466  -2.4757156
O   -1.4871672   0.3138868  -2.0242079
H   -1.6175671   1.1324626  -1.5458976
H   -0.5497384   0.2950625  -2.2158432
O    3.7863739  -1.9662322  -0.0154464
H    4.1370785  -1.0761662   0.0098526
H    3.6769549  -2.2068954   0.9043145
O   -2.8210044  -1.7563102   1.1941006
H   -2.5775833  -0.8652071   1.4441659
H   -2.4782605  -2.3051388   1.8992000
O   -1.7148079   2.7829434  -0.4514764
H   -2.1134586   3.6237836  -0.6748968
H   -0.7900456   2.9857893  -0.3117640
O    4.6656897   0.8567946   0.0933069
H    4.2824647   1.3392308  -0.6389807
H    5.5840264   1.1258896   0.1031425
O    0.6609043  -3.4250227   1.5852393
H    1.4949350  -3.3711048   2.0514333
H   -0.0009997  -3.4148838   2.2763482
O    0.5832132  -0.6450765   0.6322039
H    1.2881071  -0.1766148   1.0788798
H    0.6595732  -1.5466689   0.9438951
O    3.1007347   2.1709158  -2.0062995
H    2.5578552   1.4200823  -2.2458453
H    3.2794829   2.6119756  -2.8365805
O   -1.5922999   0.8419170   1.8194141
H   -0.8599751   0.4290298   1.3621661
H   -1.8259136   1.5904707   1.2708311
O    2.4543533   1.0690512   1.9655366
H    3.3106798   1.0047080   1.5431432
H    2.5779473   0.6591404   2.8214274
O    2.5813510  -2.9340907  -2.4146473
H    3.1394424  -3.4785156  -2.9696129
H    3.1250049  -2.7313777  -1.6535959
O    1.0778981   2.9367714   0.0843003
H    1.4497476   2.4399471   0.8128227
H    1.7193212   2.8455689  -0.6200504
O   -1.9375040  -1.9359139  -1.1126080
H   -1.1543448  -2.5155959  -1.1656735
H   -2.2805524  -1.8861035  -0.2004554
H   -1.7458765  -1.0476865  -1.4682996
58
   Energy =    -1090.968495      kJ/mol
O   -0.3408692  -2.8658659  -0.9692231
H   -0.6391933  -2.3481656  -0.2216668
H   -0.8334281  -2.5189454  -1.7127843
O    3.1437535   3.5770473  -1.7625340
H    2.2987605   3.5507687  -2.2110287
H    3.5525551   4.3863009  -2.0688690
O   -0.9234927   3.6343474  -0.2154168
H   -0.1091715   3.5664782   0.2827056
H   -1.3694596   4.3948338   0.1569073
O    2.1030046  -2.8012033  -4.1817501
H    1.3025398  -2.7812301  -4.7058764
H    2.6494431  -2.1084634  -4.5523814
O    1.7602641   3.0468924   0.8144333
H    2.3286480   3.2623927   0.0752780
H    2.2363334   3.3618246   1.5825654
O    3.4719896  -1.3657993  -0.6181866
H    2.8514372  -0.8565577  -0.0971886
H    3.8064143  -0.7458226  -1.2659832
O   -2.0759479   0.9751380  -0.7129255
H   -2.4431360   0.9883954  -1.5965818
H   -1.8114666   1.8802749  -0.5497442
O    1.3204056   0.1642539   0.4845981
H    0.5045926  -0.1354950   0.8851614
H    1.3776550   1.0897533   0.7212933
O   -1.3645665  -1.6111211  -3.2905205
H   -1.1345995  -1.8900313  -4.1766218
H   -2.0189948  -0.9245328  -3.4176871
O    0.8749415   0.0650175  -2.3964364
H    0.8342758   0.0264253  -1.4410788
H    0.1335108  -0.4644151  -2.6894090
O   -1.2632033  -1.0202306   1.1082053
H   -1.7124453  -0.3642210   0.5755851
H   -1.8650911  -1.1947261   1.8314851
O    1.0418825   0.0373489  -6.6793116
H    1.9210283  -0.0609590  -6.3142233
H    1.1845013   0.4013085  -7.5528358
O    3.5974163  -0.5654334  -5.3703263
H    3.7419767  -0.0630720  -4.5687113
H    4.4743053  -0.7039342  -5.7277258
O    3.6319843   0.7672215  -2.7977772
H    2.7059690   0.5499144  -2.6923045
H    3.6968886   1.6807137  -2.5199809
O   -2.9950310   0.7878595  -3.4898678
H   -2.4025779   1.1791627  -4.1315316
H   -3.8708805   0.9743984  -3.8274209
O   -0.2870398  -2.4067255  -5.8481013
H   -0.6453021  -2.9583299  -6.5432502
H    0.0350162  -1.6281866  -6.3019827
O    0.4514748   2.9645525  -2.7661203
H   -0.1011147   3.2899110  -2.0557415
H    0.5062574   2.0212642  -2.6142741
O   -0.9119728   1.7534968  -5.2176458
H   -0.2481431   1.2225876  -5.6573239
H   -0.4153934   2.3088281  -4.6169235
O    1.9894973  -3.0227809  -1.7397658
H    2.5686999  -2.3704731  -1.3024964
H    1.0724330  -2.9580940  -1.4126660
H    2.0265273  -2.9349982  -2.7109036
58
   Energy =    -1090.904136      kJ/mol
O    1.1342720  -4.2073947   0.5247768
H    1.2706257  -3.8540841  -0.3541035
H    1.7551539  -4.9326837   0.5904491
O   -5.2658561  -2.8198875   1.5335268
H   -5.2267545  -2.3040110   0.7284220
H   -4.8106352  -3.6338645   1.3188953
O   -2.1015846  -2.1387842   3.9385170
H   -1.3270303  -1.5961088   4.0848737
H   -1.8018141  -2.8300795   3.3485173
O   -4.5504767  -1.1794452  -0.7821927
H   -3.7131041  -1.1552517  -0.3195123
H   -4.7816993  -0.2592830  -0.9074482
O    2.4660215  -0.2937823  -0.6442004
H    3.3996536  -0.1816613  -0.8219959
H    2.2055975  -1.0356335  -1.1898077
O   -3.9451349   1.0041966   2.0798147
H   -2.9983909   1.1412691   2.0526428
H   -4.2549436   1.3015575   1.2245684
O   -2.0115763  -1.3994846   0.5478604
H   -1.6459667  -0.6729681   1.0521963
H   -1.7687404  -2.1813361   1.0434311
O   -1.4269012  -3.9518372   1.8297048
H   -2.0991558  -4.4357602   1.3503890
H   -0.6074941  -4.1838854   1.3931536
O    0.5109832   1.8033621  -0.2340945
H    1.2242116   1.1944518  -0.4248423
H    0.8897366   2.6697729  -0.3815035
O    1.5765230  -1.5854539   1.9195491
H    1.4666948  -2.4786441   1.5939724
H    1.9232640  -1.0988630   1.1719855
O   -1.3607803  -1.8881210  -2.2301228
H   -2.0529918  -2.4792047  -2.5256130
H   -1.5378140  -1.7585236  -1.2986107
O   -3.6683353  -5.0517626   0.3457646
H   -3.9535722  -5.9644895   0.3080712
H   -3.7438039  -4.7397093  -0.5557777
O   -1.1215410   0.9717653   1.9934684
H   -0.5881878   0.6654695   2.7266590
H   -0.4887466   1.3215656   1.3665217
O   -4.5424965   1.7948906  -0.6948625
H   -3.6852460   1.7582980  -1.1186948
H   -4.9689687   2.5589611  -1.0823790
O    0.2615740  -0.4536774   4.1407874
H    0.8083918  -0.2670153   4.9036758
H    0.8578062  -0.8604225   3.5123634
O    1.4188579  -2.6926575  -1.9941647
H    1.7566413  -3.0160971  -2.8291141
H    0.5089307  -2.4599265  -2.1777948
O   -1.9546003   1.1937649  -1.7823580
H   -1.8033605   0.3190104  -2.1398246
H   -1.1450523   1.4062436  -1.3183147
O   -3.9552186  -3.6252327  -2.2218433
H   -4.3069979  -2.8081040  -1.8691347
H   -4.5377316  -3.8426116  -2.9493571
O   -4.2256781  -1.2112916   3.1159069
H   -3.3736661  -1.5445384   3.4553297
H   -4.1228991  -0.3350277   2.6990333
H   -4.6371146  -1.8494223   2.5029674
58
   Energy =    -1090.795055      kJ/mol
O   -1.9210633  -3.9304605   0.4925030
H   -1.4688172  -4.7088022   0.1676817
H   -1.5915417  -3.8163004   1.3837012
O   -0.4390604  -6.0815398  -0.7717295
H    0.4867932  -5.8544720  -0.6875469
H   -0.4638457  -7.0316988  -0.6602182
O   -3.7406672  -2.5210516  -1.1644686
H   -3.9181558  -1.7140855  -0.6816076
H   -3.2621882  -3.0709968  -0.5444127
O    1.4691714  -2.7834630  -2.6764757
H    1.7025351  -2.0696851  -3.2696989
H    0.8324701  -2.3970865  -2.0754965
O    0.0124518   1.1548942   1.7712086
H    0.6889288   0.5649600   1.4392328
H   -0.6691936   0.5730603   2.1068872
O    1.5447042  -0.1926069  -4.1378535
H    1.9449471   0.0685918  -4.9669688
H    1.8344539   0.4711556  -3.5123012
O   -0.3994947  -1.7688959  -0.7836303
H   -0.9306455  -2.4260566  -0.3343311
H   -0.9894920  -1.0249829  -0.9034125
O   -0.7538990  -3.1198994   3.0368140
H   -0.6754334  -3.6172429   3.8506591
H    0.1313886  -3.1138663   2.6733849
O   -0.0510100   2.8041813  -0.5597022
H   -0.2456200   3.7258385  -0.3908052
H   -0.0136954   2.4040918   0.3088526
O   -2.1971010  -0.6049538   2.7855854
H   -1.7563930  -1.4432858   2.9227976
H   -2.4064169  -0.2971567   3.6672311
O    2.0129895  -0.4941164   0.2312695
H    1.2503235  -0.9125716  -0.1675876
H    2.3060900   0.1416301  -0.4212410
O    2.1893340  -4.8548599  -0.7401029
H    3.0678396  -5.2194336  -0.8457679
H    2.1232773  -4.1872468  -1.4225841
O   -1.8888299   0.6619003  -1.3799436
H   -2.6197242   0.6003992  -0.7652384
H   -1.3877152   1.4205295  -1.0812515
O   -1.3678160  -0.5516012  -3.8769924
H   -1.5306606  -0.0080208  -3.1063736
H   -0.4302071  -0.4565741  -4.0434574
O   -3.9289515  -0.1195975   0.5101902
H   -3.4610717  -0.2608057   1.3329904
H   -4.7552522   0.2866226   0.7710800
O    1.7659570  -3.1249012   1.7003698
H    1.9306742  -3.7199245   0.9691607
H    2.0438047  -2.2674368   1.3788007
O    2.2395222   1.6173463  -1.9633250
H    2.9751636   2.2293055  -1.9770661
H    1.5250638   2.1105295  -1.5606206
O   -0.8618717  -4.5003800  -3.2349842
H   -0.0279103  -4.0333019  -3.1881057
H   -0.8372636  -5.1093207  -2.4971246
O   -2.5118068  -2.6588724  -3.2980262
H   -3.0064800  -2.5742070  -2.4611774
H   -2.0621208  -1.8245147  -3.5300074
H   -1.8819918  -3.4034170  -3.2637903
58
   Energy =    -1090.694215      kJ/mol
O   -1.6568126  -0.2588040   0.7725721
H   -2.1168183  -0.7380670   1.4614502
H   -2.1968931  -0.3833421  -0.0075911
O   -2.9995108  -0.5659212  -1.7910323
H   -2.4717127  -0.7565476  -2.5662367
H   -3.8211395  -1.0335695  -1.9396345
O   -0.9154732   2.5380127   1.2237797
H   -0.0341342   2.5838277   1.5939064
H   -1.0980661   1.6011140   1.1549909
O   -0.4663692   2.1065873  -4.0920586
H    0.0372401   2.0870036  -3.2785198
H   -0.2024712   2.9221083  -4.5176577
O    5.1603785   1.0674518  -1.4282531
H    4.5476980   0.7833263  -2.1062993
H    5.9322651   0.5164953  -1.5566636
O    0.7274896   4.7775495  -4.6502822
H    0.7846648   5.4342206  -5.3440872
H    1.6236136   4.4572964  -4.5490348
O    0.8969183   1.9156361  -1.6248204
H    1.3471214   2.6074150  -1.1404544
H    0.9185753   1.1595598  -1.0385348
O    1.0449984  -0.6633144  -0.2690746
H    0.1569760  -0.7153873   0.0838501
H    1.0173295  -1.1918283  -1.0664195
O    4.7922815   3.9437633  -1.5225929
H    5.0951854   3.0399181  -1.4379505
H    5.5854689   4.4716730  -1.4330593
O    3.2701032   0.7938659   0.8812065
H    2.6248605   0.1803874   0.5302688
H    3.9438151   0.8466904   0.2035833
O    2.9656471   0.5570102  -3.2932833
H    2.3115144   1.0207664  -2.7708927
H    2.6055024  -0.3229449  -3.4020308
O   -1.2506156  -0.6750881  -4.1629274
H   -0.9708213   0.2349573  -4.2597968
H   -1.5439182  -0.9299815  -5.0374869
O    2.1753426   4.2069396  -0.3538456
H    3.0949139   4.1675217  -0.6159256
H    2.1734155   3.9165524   0.5580332
O   -0.0115044   5.1984359  -1.8388319
H    0.1957482   5.1256736  -2.7702841
H    0.8098719   4.9909934  -1.3936805
O    1.7868777   2.8170376   2.1977727
H    2.3486536   2.1041585   1.8943548
H    2.0676739   2.9765550   3.0986383
O    1.1429391  -1.8813751  -2.9378760
H    0.3545016  -1.6097876  -3.4074053
H    1.2504094  -2.8049971  -3.1642026
O    3.2234813   3.5327688  -4.0558747
H    3.2359008   2.5763190  -4.0858863
H    3.7639364   3.7557651  -3.2982256
O   -2.8097882   2.3542073  -2.3481882
H   -2.1330328   2.2942743  -3.0221775
H   -2.9880092   1.4456419  -2.1061193
O   -1.7174762   3.8458176  -0.6947089
H   -1.3575402   3.3512322   0.0655655
H   -1.0251640   4.3761203  -1.1325083
H   -2.1608389   3.2498594  -1.3275193
58
   Energy =    -1090.560157      kJ/mol
O   -1.4638657  -5.3537170  -2.6021659
H   -0.8831900  -5.0531458  -3.3009677
H   -1.0955225  -4.9740689  -1.8046435
O   -3.6736505  -1.7817725  -3.9099041
H   -4.3148840  -1.2829034  -3.4041369
H   -3.8782033  -2.6971195  -3.7197744
O   -4.1818627  -4.5017274  -2.9295263
H   -3.2928579  -4.8425404  -2.8327359
H   -4.6541781  -5.1927028  -3.3935548
O   -5.0657955  -2.9461542  -0.6617697
H   -5.7089660  -3.4219201  -0.1365747
H   -4.8332345  -3.5535355  -1.3638057
O   -2.9597711   1.2073791  -1.4125832
H   -3.7818908   0.7745554  -1.6420047
H   -2.6282204   1.5477456  -2.2432913
O    0.4998097   0.6727893  -2.8823879
H    1.1467065   0.4760349  -3.5596348
H   -0.0968228   1.2969751  -3.2950293
O    0.7143401   0.0265353  -0.1339626
H    0.7727587   0.2990762  -1.0494734
H    1.2865841  -0.7382319  -0.0746403
O   -1.9696471  -0.1129137  -5.5862689
H   -2.5434441  -0.7747536  -5.2008132
H   -1.2257603  -0.6095697  -5.9265870
O   -2.6491444  -2.1962830   0.8003400
H   -3.4314135  -2.4771768   0.3259932
H   -1.9599952  -2.7869982   0.4970576
O    2.4040911  -2.3602460  -0.1993985
H    2.7343154  -2.5307725  -1.0812850
H    3.1499456  -2.5359932   0.3738949
O    0.5112748  -1.4710652  -6.4724203
H    0.7299800  -1.5136183  -7.4031235
H    1.2581706  -1.0275565  -6.0708012
O   -5.3517815  -0.3301661  -1.9386549
H   -5.3945968  -1.1216967  -1.4024670
H   -6.2414679   0.0217917  -1.9177995
O   -1.1983788  -1.6265821  -2.3900644
H   -0.7457789  -0.8169569  -2.6256735
H   -2.0352921  -1.5762312  -2.8514668
O    2.5656408  -0.3530791  -4.6897811
H    3.3671840   0.1407903  -4.8614575
H    2.8511032  -1.0959182  -4.1582243
O   -0.3370177  -3.5139650  -0.4479574
H    0.5657244  -3.3189776  -0.1971831
H   -0.5554147  -2.8448907  -1.0964122
O    0.3489323  -3.4095775  -4.2172813
H    0.3586102  -2.9579996  -5.0609845
H   -0.1855813  -2.8513883  -3.6528602
O   -1.8037890   2.1486343  -3.8937999
H   -1.9754897   2.9780500  -4.3392656
H   -1.9316492   1.4828950  -4.5692955
O    2.9762993  -2.8267702  -3.0592590
H    3.6099046  -3.5000951  -3.3062998
H    2.1434851  -3.1409080  -3.4108116
O   -1.7065986   0.0475479   0.3464199
H   -2.1910730   0.5088603  -0.3639751
H   -2.0748881  -0.8416803   0.5071112
H   -0.7507482   0.0060277   0.1545559
58
   Energy =    -1090.520113      kJ/mol
O   -3.3090478   0.5940684  -1.9524885
H   -4.0946930   0.5331295  -2.4955348
H   -3.6409987   0.6588262  -1.0572420
O   -1.3937531  -1.6616650  -1.8629942
H   -1.6175281  -2.3880807  -2.4444545
H   -2.1334992  -1.0590224  -1.9368109
O    2.9477775   0.4035711  -0.5317884
H    3.2317478   1.3164649  -0.4889280
H    2.2644430   0.3963970  -1.2017539
O   -1.7943925  -0.0627946   2.3008046
H   -1.1953525   0.5018502   1.8127693
H   -1.5721312   0.0890533   3.2191692
O   -0.9737974   5.8127133   0.5948902
H   -1.6126334   5.1082317   0.7018730
H   -1.4952505   6.5713675   0.3333910
O   -0.6988114   0.8096800   4.9089575
H   -0.8657102   0.7343592   5.8482779
H   -0.9196056   1.7167299   4.6983357
O   -0.1563000   1.5212474   0.5795014
H    0.5686925   2.0370924   0.9318379
H    0.1515456   1.2301660  -0.2786093
O    0.5994199   0.4782499  -2.1102437
H    0.0881355   1.1674221  -2.5338959
H    0.0333807  -0.2928237  -2.1401848
O    0.7141343   5.4264513   2.9326749
H    0.1983404   5.7595880   2.1986260
H    1.0349660   6.2115808   3.3759468
O    3.3302690   3.3130443  -0.5683238
H    2.5397227   3.6911537  -0.9529291
H    4.0458424   3.8370790  -0.9277588
O   -2.4255839   3.3261998   0.9433875
H   -1.6949633   2.7534861   0.7109143
H   -3.1942486   2.7567195   0.9169662
O   -0.1343974  -1.9677618   0.7500415
H   -0.7705960  -1.5116384   1.3005450
H   -0.5163482  -1.9445711  -0.1271284
O    1.7579581   0.5260807   3.3349708
H    1.8469167   1.4203548   3.0060158
H    1.0002769   0.5597210   3.9186135
O   -1.2877246   3.3547042   3.7692434
H   -0.6437316   4.0548724   3.6648944
H   -1.7491871   3.3267550   2.9313159
O    0.7322286   4.2332227  -1.3328969
H    0.0633703   3.7476475  -1.8152833
H    0.2370432   4.8146932  -0.7562387
O   -1.2811670   2.6211311  -2.7985301
H   -1.5262969   2.9781428  -3.6519381
H   -2.0347739   2.0939717  -2.5338966
O    1.9416907   2.9982736   1.9661343
H    2.5299921   3.2192617   1.2443885
H    1.6298098   3.8436584   2.2884789
O   -4.1647622   0.8096476   0.8122053
H   -3.5038112   0.4213376   1.3851018
H   -4.9993357   0.5895171   1.2255827
O    2.0188394  -0.8953074   1.3469550
H    1.9071979  -0.3470989   2.1464481
H    1.1785519  -1.3174471   1.0863775
H    2.3982241  -0.3773884   0.6120993
58
   Energy =    -1090.297131      kJ/mol
O    1.9187724   3.1168092   1.4927364
H    1.8407429   2.1762830   1.6513967
H    1.2577833   3.5113713   2.0613007
O   -1.7217968   4.0622031  -3.9486374
H   -2.4702052   3.7575385  -3.4358844
H   -2.0893282   4.7144450  -4.5447518
O   -4.4472859   1.2891040   2.3245352
H   -5.1963549   0.8945071   2.7706744
H   -3.9549706   0.5448114   1.9788397
O    1.6920574   1.2220268  -2.1744877
H    1.5638594   0.3195846  -1.8829149
H    1.1502285   1.2994588  -2.9595209
O   -4.4382873   3.6292496   0.6226194
H   -4.5700739   2.8755828   1.1974845
H   -5.2466960   4.1352694   0.7018069
O   -0.0953744   4.7602478  -1.6242962
H   -0.7199324   4.7482727  -0.8992892
H   -0.6256060   4.5800304  -2.4003292
O   -1.8812510   2.0791957   3.7479408
H   -2.7605636   1.8838148   3.4246964
H   -1.4484848   1.2269468   3.7952335
O   -1.0151205   1.6615485   0.2066769
H   -1.2724313   2.5556706   0.4307038
H   -1.6116528   1.1074050   0.7095939
O    1.2489838   0.2178267   1.3278320
H    1.5273006  -0.4244059   0.6752001
H    0.5245879   0.6842718   0.9112618
O   -1.6872755   4.4725092   0.6792673
H   -2.6272795   4.3626958   0.8213403
H   -1.3219597   4.5708675   1.5583130
O   -0.1755638   4.2646964   3.1636197
H   -0.0377816   4.8443480   3.9125331
H   -0.7294623   3.5620299   3.5031893
O   -0.1050912   1.6945907  -4.4006693
H   -0.5730379   2.5293606  -4.3946380
H    0.0684453   1.5238575  -5.3261889
O   -3.6673893   2.9411999  -2.1758009
H   -3.9374873   3.1348726  -1.2783661
H   -3.2983015   2.0594275  -2.1299431
O   -1.8087719   0.4632967  -2.3200814
H   -1.3215917   0.7856420  -3.0781053
H   -1.4221924   0.9216417  -1.5742078
O   -0.4977673  -0.5287517   3.5801830
H    0.2458591  -0.3684143   2.9995257
H   -0.1322425  -1.0396603   4.3021354
O    1.3667526  -1.4774437  -1.1314059
H    0.4767049  -1.8288716  -1.1185640
H    1.9140069  -2.2202315  -1.3856305
O   -2.4764726  -0.5962184   1.4222961
H   -1.8619671  -0.7816508   2.1321194
H   -2.2213548  -1.1961215   0.7216660
O   -1.5299392  -2.0990445  -0.9863730
H   -1.7372321  -1.3569736  -1.5540100
H   -2.0286026  -2.8284989  -1.3539084
O    1.7963808   3.3534763  -0.9638588
H    1.7669735   2.4874757  -1.4125944
H    1.0470988   3.9177607  -1.2328294
H    1.8315943   3.2493372   0.0057291
58
   Energy =    -1090.264708      kJ/mol
O   -0.5886325  -4.3711052  -1.1014369
H    0.1646337  -3.9368400  -1.5012556
H   -0.7604945  -3.8682664  -0.3055300
O    1.6615545  -2.8872664  -2.4445114
H    1.6896771  -2.1335906  -1.8554161
H    2.5418651  -3.2598797  -2.3990822
O    0.2203640  -1.3348665  -4.4919946
H    0.6118433  -1.4028997  -5.3626075
H    0.7701310  -1.8887807  -3.9381114
O   -2.8849574  -4.6180873  -2.7695424
H   -2.0993029  -4.6384859  -2.2234818
H   -2.9416309  -5.4983099  -3.1408205
O   -4.6277594  -0.0759854  -3.5015759
H   -4.2088939   0.7809931  -3.4241766
H   -3.9239848  -0.6625755  -3.7780982
O   -2.9793530   1.5448418  -0.3468211
H   -3.0635596   2.0307861  -1.1669544
H   -2.2169748   1.9313895   0.0835410
O   -5.1710353  -0.0648012   0.5430342
H   -4.4149498   0.4995871   0.3828724
H   -4.8117376  -0.8207720   1.0070002
O   -0.6286793   1.3735993  -3.5961339
H   -0.2826479   0.5269914  -3.8778580
H    0.0163097   1.6992628  -2.9686120
O   -1.4137688  -2.4760654   1.1758263
H   -0.8338307  -1.9273220   1.7034661
H   -1.5988510  -1.9503230   0.3978861
O   -4.2928232  -2.7122073   1.4609463
H   -4.5897147  -3.1714626   2.2463068
H   -3.3379305  -2.7232909   1.5234634
O    1.0794935   2.3753148  -1.4056657
H    1.7209139   3.0800556  -1.4938214
H    0.6069974   2.5808521  -0.5992209
O   -2.5490549  -1.9562070  -3.8987609
H   -1.6522946  -1.8722531  -4.2222173
H   -2.6379903  -2.8828806  -3.6769098
O   -1.8439156  -0.9874727  -1.2097150
H   -2.1319807  -1.2698494  -2.0775474
H   -2.2795840  -0.1461693  -1.0746115
O   -0.5287207   2.3533189   1.0625633
H   -0.6225584   3.0093749   1.7529518
H   -0.2235468   1.5686465   1.5175461
O   -5.0558431  -3.4576363  -1.2563845
H   -4.3390673  -3.8734492  -1.7351155
H   -4.7415103  -3.4030985  -0.3541252
O    1.0297024  -0.5214921  -0.8632335
H    1.2066055   0.3899560  -1.0952224
H    0.0999362  -0.6415622  -1.0555073
O   -3.2040895   2.4403062  -3.1132671
H   -2.3226002   2.1883248  -3.3877359
H   -3.3951081   3.2310925  -3.6172713
O    0.5520398  -0.2494376   2.0447311
H    0.9110934  -0.4099281   1.1722779
H    1.2931056  -0.3786575   2.6363179
O   -5.7943655  -1.1317777  -1.6201249
H   -5.3600128  -0.7013146  -2.3805359
H   -5.5458766  -2.0732409  -1.5562040
H   -5.6046852  -0.6578032  -0.7885269
58
   Energy =    -1090.222882      kJ/mol
O    2.1162479   3.9202502   0.5545695
H    2.7506378   4.0119501  -0.1560583
H    1.9407741   2.9805401   0.5993479
O    4.2271526  -0.5457668  -1.1743388
H    3.5820179   0.0070177  -1.6148860
H    4.8144566   0.0717947  -0.7389734
O    2.9404200  -1.5454252   2.5532975
H    2.1842001  -1.4782407   3.1359371
H    3.3827888  -0.7008909   2.6365009
O    2.0579569   1.2470056  -2.0643729
H    1.3215775   0.8676156  -2.5436013
H    1.8171208   1.1547590  -1.1427766
O   -1.8793671   3.1362413   2.8787374
H   -2.2786192   3.8754763   3.3369739
H   -1.5454775   3.5113567   2.0640857
O   -0.4502445  -0.1498843  -2.8174308
H   -0.8567875  -0.4418978  -3.6330914
H   -1.1129983   0.4029031  -2.4038674
O    1.5391277   1.0562896   0.7278321
H    2.2696122   0.9402697   1.3351071
H    0.8231966   0.5531227   1.1152815
O    3.9802434   1.0892946   2.3635366
H    4.6135458   1.3434216   1.6925681
H    3.7635861   1.9072467   2.8105994
O   -3.0568169   0.8965799   1.4492480
H   -2.8246472   1.6446494   1.9991029
H   -3.9159580   0.6217246   1.7689080
O    0.5849523  -1.0568210   4.1929615
H    0.5679265  -0.1080875   4.3173247
H    0.3820903  -1.4153915   5.0567471
O   -0.9029706   3.9171999   0.3013040
H    0.0480851   4.0100381   0.2490991
H   -1.1092573   3.2142128  -0.3144120
O    5.6647661   1.7204953   0.0802503
H    5.2929519   2.3731866  -0.5127080
H    6.6070538   1.8862513   0.0585665
O    0.4890860  -1.9634173  -0.6894656
H    0.2130142  -1.4519809  -1.4497737
H   -0.0087684  -1.5955411   0.0403696
O   -2.1839701   1.6120828  -1.2740058
H   -2.9023543   2.0751992  -1.7044690
H   -2.5488676   1.3304566  -0.4353237
O    0.4980198   1.7600896   4.0246485
H    1.2242581   2.3701583   3.8971915
H   -0.2692986   2.2293441   3.6977328
O    2.7870069   3.5515742   3.4093747
H    2.5993792   3.9190407   2.5458844
H    3.0701270   4.3012874   3.9324659
O   -0.6405035  -0.6951108   1.5703345
H   -1.4758146  -0.2330613   1.6382819
H   -0.4064206  -0.9012654   2.4750758
O    4.0549709   3.3450225  -1.7360703
H    4.2757221   3.8633213  -2.5096894
H    3.4032851   2.7167252  -2.0465529
O    2.8019312  -2.0723267   0.1553996
H    3.3878812  -1.4764253  -0.3483362
H    2.8360847  -1.8785143   1.1111484
H    1.8866160  -2.0371782  -0.1809759
58
   Energy =    -1090.184041      kJ/mol
O    3.3060961   1.6683017   0.7400061
H    2.7276683   1.2941662   1.4043066
H    3.5590551   0.9231408   0.1953979
O    0.1882943   4.0537281  -0.1529576
H   -0.2391006   3.2768893   0.2071900
H   -0.4083923   4.3608981  -0.8352060
O   -1.8577930  -2.2005782  -0.1551544
H   -2.2637686  -3.0511276   0.0109807
H   -1.3155035  -2.3413609  -0.9310111
O    2.7229708   2.9306759  -3.0549916
H    2.8581809   2.0627488  -3.4348230
H    2.0075195   3.3074418  -3.5668785
O   -3.3309556   0.3117717   0.0352405
H   -2.9995352  -0.5830787  -0.0372476
H   -4.1911193   0.2163637   0.4437340
O   -1.6227505   4.8002772  -2.3239136
H   -2.1631895   4.0118941  -2.2767009
H   -2.2480150   5.5228884  -2.2716774
O    0.8398892  -2.0312887   1.2770249
H   -0.0753489  -2.0032940   0.9988041
H    0.9655997  -1.2202897   1.7692938
O    0.7865049   0.3726140  -1.3191077
H    1.7337640   0.3027357  -1.2021960
H    0.5040438  -0.5183935  -1.5244677
O    3.7217734  -0.3395162  -1.2187047
H    3.7406068  -0.2222258  -2.1683043
H    3.5165166  -1.2661238  -1.0957445
O   -0.7607593   1.4983505   0.8421901
H   -0.2758161   1.0931397   0.1235208
H   -1.6606723   1.1944369   0.7253814
O    1.3500385   0.6134281   2.6267721
H    1.2994921   0.8406733   3.5550264
H    0.5806923   1.0276676   2.2364346
O    0.3897524   4.1029266  -4.2996530
H    0.3685004   4.6607988  -5.0769421
H   -0.2585907   4.4881033  -3.7104659
O   -2.8409978   2.2199435  -2.1772660
H   -2.2013437   1.7609971  -2.7213818
H   -3.0827035   1.5843557  -1.5038733
O   -0.4226530   1.3138685  -3.7982514
H   -0.2010944   2.2110949  -4.0467425
H    0.0463633   1.1700471  -2.9765517
O    2.6018660  -3.0099811  -0.7338975
H    2.0918040  -2.7700472   0.0394845
H    3.0572197  -3.8128220  -0.4810126
O    3.2572025   0.2556070  -4.0604816
H    3.9508789   0.1489413  -4.7110865
H    2.5205557  -0.2444090  -4.4114612
O    0.1246267  -2.3741579  -2.2405835
H    0.9376577  -2.7538568  -1.9079268
H    0.3163932  -2.1591488  -3.1531886
O    0.7734099  -1.1310010  -4.8711836
H    0.2439388  -0.3516195  -4.7036244
H    0.4617917  -1.4553113  -5.7159132
O    2.5171548   3.5033922  -0.6819212
H    2.6197255   3.2781810  -1.6258199
H    1.5945601   3.7426840  -0.4727703
H    2.8346380   2.7805366  -0.1084494
58
   Energy =    -1090.122692      kJ/mol
O   -3.1220414  -3.7722285  -0.1272173
H   -2.9681074  -4.4406499   0.5401420
H   -2.6026311  -3.0218679   0.1609204
O   -4.9791508  -1.3325172  -3.5191121
H   -5.4529411  -0.5131547  -3.3776231
H   -5.2623103  -1.8998903  -2.8023417
O   -5.6916454  -2.8242973  -1.0849525
H   -4.8776778  -3.2071235  -0.7582230
H   -6.3019140  -3.5601723  -1.1286714
O   -6.1084242  -0.0933415  -0.1947861
H   -6.7545015  -0.0409710   0.5092683
H   -6.0515024  -1.0266026  -0.3988323
O   -3.5482829   2.4408102  -3.3480142
H   -4.4277917   2.0774669  -3.2465388
H   -3.2362113   2.0843039  -4.1794983
O   -0.2879486   0.3238775  -4.1583779
H    0.1345590  -0.4124271  -4.6001857
H   -0.8599097   0.7062549  -4.8235841
O    0.0780986   1.4925858  -1.6093133
H    0.5280632   0.8421737  -1.0704744
H    0.0787063   1.1165155  -2.4893258
O   -3.1840568  -1.3986255  -5.7913264
H   -3.8521299  -1.4922002  -5.1125235
H   -2.6335000  -2.1753733  -5.6943654
O   -3.4401552   0.8879554   0.5061856
H   -2.8876722   0.1102915   0.5826872
H   -4.3072356   0.5455427   0.2899073
O    1.3387438  -0.7269134  -0.1442734
H    2.1398935  -0.6673506   0.3757868
H    1.5358370  -1.3816571  -0.8138375
O   -1.3885638  -3.7138015  -5.3778564
H   -1.4370531  -3.9230930  -4.4452809
H   -1.5746662  -4.5422379  -5.8193429
O   -6.1503392   1.2895754  -2.7768224
H   -6.2407647   0.9939532  -1.8711282
H   -6.9671253   1.7533554  -2.9601796
O   -2.3830780  -0.5982283  -2.3356284
H   -1.7649853  -0.3961014  -3.0377377
H   -3.1924909  -0.8328430  -2.7891237
O    0.9992575  -2.0888048  -5.1177766
H    1.5884439  -2.1288486  -5.8708417
H    0.2756331  -2.6710433  -5.3484656
O   -1.5275646  -1.3659992   0.2303975
H   -1.7204627  -1.1211818  -0.6744262
H   -0.5893590  -1.2042115   0.3275891
O   -1.2552804  -4.0666809  -2.5450040
H   -1.8688065  -3.9521871  -1.8195192
H   -0.4752483  -3.5807013  -2.2781237
O   -2.4806604   1.3457828  -5.8122314
H   -2.5467242   1.7479448  -6.6781139
H   -2.7764679   0.4451116  -5.9431529
O    1.4568261  -2.7013554  -2.2688415
H    1.4139543  -2.4701841  -3.1965123
H    2.0768849  -3.4293669  -2.2317244
O   -2.2649905   2.2030804  -1.2536333
H   -2.7359756   1.6551685  -0.5977742
H   -1.3540602   1.8828367  -1.3944721
H   -2.7577370   2.2515035  -2.0944911
58
   Energy =    -1090.083459      kJ/mol
O    3.2838413   2.5800326   1.2010589
H    3.4580443   2.6208369   2.1411863
H    3.8890873   1.9148465   0.8738649
O    3.5104570   2.6206896   4.0957937
H    4.1596059   3.0267865   4.6698514
H    3.3346780   1.7698265   4.4970229
O    1.2475311   4.1362773  -0.0031419
H    1.1436120   3.7534190  -0.8740446
H    2.0441973   3.7337633   0.3420491
O   -0.0957269   0.4939555   3.7105333
H    0.1607965   0.5452402   2.7899808
H   -1.0380719   0.3286623   3.6878298
O    0.8375759  -1.6783124  -1.8014528
H    1.5121643  -1.0029708  -1.8699764
H    0.9626036  -2.0543629  -0.9303584
O   -2.9444481   0.1794758   2.9379824
H   -2.7060548  -0.4963505   2.3037279
H   -3.7897105  -0.1050564   3.2850044
O    0.9614193   0.7529638   1.0348351
H    0.3282211   0.9231392   0.3377328
H    1.5834921   1.4777931   0.9756810
O    4.6470121   0.1990258   0.1199830
H    5.5715711  -0.0478991   0.1283462
H    4.2432795  -0.3615707   0.7822389
O   -1.9652286  -1.1624483  -1.9752414
H   -2.4559885  -1.5885200  -2.6777148
H   -1.0656261  -1.4671068  -2.0925009
O    2.9320625   0.4396381  -2.2464651
H    3.4177000   0.0985613  -2.9972474
H    3.5444781   0.3720370  -1.5141889
O    0.8756729  -2.8571612   0.9068476
H    0.9755140  -3.8006167   1.0324452
H    1.5868481  -2.4708554   1.4175813
O    2.4801978   0.0282568   4.9536996
H    1.5562305   0.1027676   4.7158258
H    2.4737746  -0.4052401   5.8068645
O   -1.0516633   1.4089628  -1.0068859
H   -0.4876839   1.8163998  -1.6639808
H   -1.3781382   0.6152344  -1.4302777
O   -2.2570876   2.5181888   1.2950671
H   -2.5511046   1.8035935   1.8596544
H   -1.9898900   2.0877028   0.4831937
O    1.0821077   2.6641319  -2.5189622
H    1.1004901   3.0498244  -3.3946075
H    1.7452942   1.9747415  -2.5468170
O    2.9118569  -1.0678864   2.1487465
H    2.9495202  -0.8957281   3.0893815
H    2.2568933  -0.4531298   1.8186734
O   -1.7793769  -1.5058214   0.9916686
H   -1.9640148  -1.4589072   0.0538205
H   -0.9385067  -1.9592763   1.0479473
O    0.6366674   3.3251786   3.8989067
H    1.5876564   3.2766830   3.9944019
H    0.3430026   2.4164397   3.9605986
O   -0.4294862   4.0738703   1.7977620
H    0.0092261   3.8205937   2.6317693
H    0.2075155   4.1123162   1.0595640
H   -1.1736798   3.4768088   1.5931183
58
   Energy =    -1089.954016      kJ/mol
O    0.4840477   2.7082328  -4.1514197
H    0.7431384   2.8402540  -5.0631727
H    0.3504206   3.5921753  -3.8098925
O    2.5151626   1.6771017  -2.2567105
H    1.8503413   1.9444707  -2.8910431
H    2.0463578   1.1137366  -1.6413301
O    1.4090422   0.3026122   0.0804012
H    1.0211212  -0.4935892   0.4429365
H    2.1079614   0.5292910   0.6935732
O    3.8413389   3.3630893  -0.3968055
H    3.5061087   2.8069934  -1.0998199
H    4.6631867   3.7135432  -0.7397335
O    0.8916944   2.3792324   3.0485801
H    0.3580144   1.5905387   3.1434444
H    1.7320446   2.0616687   2.7187070
O   -2.2935896   4.6252305   1.8099439
H   -2.5298338   4.7811364   0.8957594
H   -2.5925714   3.7333296   1.9859379
O   -2.7579616   1.7959354   2.0186000
H   -2.3030311   1.1275528   2.5306100
H   -3.4223918   1.3116281   1.5288754
O   -0.2365411  -1.8508640   1.1889228
H   -0.0792299  -2.7939840   1.1485612
H   -0.9401367  -1.6981015   0.5584722
O    1.3925822   4.9277084  -0.0876813
H    2.2015056   4.4397131  -0.2405038
H    0.9731338   4.9713467  -0.9467564
O   -2.4066894   4.2736543  -1.2203857
H   -3.1172482   3.7797148  -1.6290191
H   -1.8389237   3.6048388  -0.8380520
O   -2.2655657  -1.0920299  -0.6523923
H   -3.0807425  -0.6672252  -0.3861612
H   -1.9778394  -0.5985147  -1.4201863
O    3.3791776   1.5505029   1.8407266
H    4.1860327   1.3074873   2.2943558
H    3.6574459   2.1841398   1.1797256
O   -0.7171169   2.2465930  -0.0076445
H    0.0232326   1.6521894   0.1124319
H   -1.3398936   1.9943474   0.6738044
O   -4.6130524   0.5723684   0.1645325
H   -5.5141282   0.2852652   0.3111113
H   -4.6558186   1.0973747  -0.6344611
O   -0.0435008   5.2070734  -2.6650619
H   -0.8961347   5.0279738  -2.2690947
H   -0.1061712   6.1121008  -2.9697734
O   -1.4858770   1.0880416  -2.6281999
H   -0.9065903   1.4729602  -3.2855550
H   -1.1865751   1.4590418  -1.7983634
O   -0.8157235   0.0356950   3.2956840
H   -0.6346248  -0.6875823   2.6957470
H   -0.9201835  -0.3822448   4.1502398
O   -4.2137770   2.0856286  -2.3268071
H   -3.3842411   1.6982501  -2.6054811
H   -4.7611970   2.0699182  -3.1116229
O    0.1861656   4.4855115   1.9988945
H    0.4594191   3.6394078   2.4009228
H    0.6443051   4.6395535   1.1512123
H   -0.7826690   4.5304778   1.8915487
58
   Energy =    -1089.838296      kJ/mol
O    4.5826785  -1.0957546  -0.1658207
H    4.0295326  -1.8220248  -0.4528965
H    4.8889675  -1.3565311   0.7025305
O    2.9868036  -0.0190027   3.0274863
H    2.4457345  -0.4890740   2.3933503
H    3.8201875  -0.4894516   3.0267564
O    0.9330837  -2.9441050   4.9088488
H    0.8288359  -3.3880962   5.7501903
H    0.9338845  -2.0125348   5.1280009
O    1.7838954   0.7636703  -2.3826453
H    1.4267310  -0.1038931  -2.5713740
H    1.0191929   1.2945043  -2.1606168
O    0.9478853  -0.0215555   5.1031679
H    1.0960395   0.5643432   5.8452086
H    1.7145481   0.1016467   4.5437927
O    2.7541111   2.2626814   1.2149562
H    2.8369023   1.6183304   1.9176714
H    1.8356224   2.5300704   1.2420289
O    3.1638606  -3.6649738   3.0550105
H    2.4893739  -3.4661955   3.7041685
H    2.7028053  -4.1508865   2.3715135
O    1.2412334  -1.2831856   1.0398528
H    0.7425836  -1.9350945   1.5320056
H    1.7483279  -1.7948993   0.4098881
O    2.6291612  -2.9853727  -0.9828422
H    1.9799540  -2.7837104  -1.6564249
H    2.2780312  -3.7543177  -0.5341969
O   -0.0847112   2.9646863   1.2907017
H   -0.4305528   2.2814628   1.8646795
H   -0.3508844   3.7844568   1.7066096
O    5.2869916  -1.8474775   2.5498966
H    6.1379270  -2.0995892   2.9079468
H    4.7078926  -2.5760726   2.7727080
O   -0.5371202   2.2636672  -1.4766905
H   -0.9866752   2.9491682  -1.9704919
H   -0.4103339   2.6396350  -0.6058147
O   -0.9621017   0.8434439   2.9656795
H   -0.4359619   0.5088329   3.6916709
H   -1.5161227   0.1057361   2.7113190
O   -1.1062947  -0.5104876  -0.5934999
H   -1.0865436   0.4082974  -0.8605116
H   -0.3277158  -0.6181404  -0.0475355
O    1.4540329  -4.9036607   0.8717649
H    0.6868968  -4.5371261   1.3110890
H    1.2808938  -5.8440307   0.8320358
O    0.5151170  -1.8989335  -2.7031404
H    0.0788884  -2.2431179  -3.4823021
H   -0.2002158  -1.6283974  -2.1278488
O   -0.4141656  -3.3009903   2.3789765
H   -1.2307587  -2.8065873   2.3112066
H   -0.1522361  -3.2066744   3.2945904
O   -2.5753303  -1.4084426   1.8298912
H   -2.3326405  -1.1363095   0.9450768
H   -3.5308960  -1.4576283   1.8118306
O    3.6086907   1.0641107  -0.7680605
H    2.8999935   0.9393302  -1.4271233
H    3.2832777   1.5461156   0.0154976
H    4.0137189   0.2124464  -0.5174496
58
   Energy =    -1089.820618      kJ/mol
O    2.3132014   3.5042941   1.0899553
H    2.8003852   3.1031538   0.3705182
H    1.6280572   2.8695660   1.2986389
O    3.6231330   3.7751644   3.6632164
H    4.2289100   4.5095622   3.7609165
H    3.3237994   3.8305315   2.7559209
O   -0.2174696   5.0479540   0.7962391
H   -0.6336714   4.6342047   0.0403033
H    0.6838551   4.7267489   0.7791428
O    0.6916174   0.6522326   3.9268862
H    1.6403532   0.5313115   3.9604985
H    0.5060862   0.8370780   3.0064181
O   -0.1708884  -1.4306759  -1.5353090
H    0.0599110  -2.0981214  -2.1811413
H    0.2297692  -1.7359361  -0.7215886
O   -2.1302353   0.4489353   4.5015842
H   -1.1743594   0.4834780   4.5325558
H   -2.3880381   0.1598232   5.3766861
O   -0.0174504   1.6162390   1.3150425
H   -0.9622789   1.7380375   1.2238529
H    0.2807616   1.3878520   0.4348379
O    3.5066749   1.8236220  -1.0714777
H    3.5416232   1.1178447  -0.4261032
H    4.3380955   1.7602388  -1.5411305
O   -2.8648816  -0.7363601  -0.5364927
H   -3.5651363  -1.2460590  -0.9435576
H   -2.0683788  -1.0255565  -0.9812397
O    0.6418761   1.3853555  -1.5546720
H    0.4741066   0.4547278  -1.7017658
H    1.5954801   1.4631555  -1.5755946
O    0.8731967  -1.9752721   1.1438959
H    1.1109100  -2.8400278   1.4778738
H    0.0455411  -1.7698680   1.5782307
O    3.6319973   0.8239703   3.8096788
H    3.7905637   1.7674450   3.8334164
H    4.3074150   0.4531261   4.3772497
O   -2.9078697   1.9840731   0.4087506
H   -2.5529729   2.5323540  -0.2907404
H   -2.9995426   1.1182856   0.0114354
O   -2.8652150   2.8688792   3.0835546
H   -2.7010246   2.0800373   3.5999084
H   -3.0364467   2.5451812   2.1993880
O   -1.2752951   3.5362144  -1.4869027
H   -0.6223915   2.8610433  -1.6705113
H   -1.4840299   3.9070973  -2.3440649
O    3.0268518   0.0020441   1.0320944
H    3.2937844   0.1994595   1.9296607
H    2.3449673  -0.6628858   1.1256516
O   -1.7378426  -1.3809651   2.1436658
H   -2.2809436  -1.1252645   1.3983406
H   -2.0151005  -0.8007504   2.8524184
O    0.7703596   3.5608170   4.4571755
H    1.6886216   3.7854796   4.3082702
H    0.7385786   2.6088129   4.3648204
O   -1.0280603   4.5007894   3.0651448
H   -0.7324689   4.7135833   2.1598658
H   -1.7728858   3.8704440   3.0559122
H   -0.2898265   4.1693043   3.6104100
58
   Energy =    -1089.627448      kJ/mol
O   -1.0890738   3.6424045   1.3251569
H   -1.5112152   2.8137567   1.0993458
H   -1.6934248   4.3133658   1.0082626
O    4.2617228   0.8764820  -0.0381107
H    3.4969593   0.9240005  -0.6114605
H    4.2773088   1.7213741   0.4110727
O    3.3446629  -0.7383274   3.5514074
H    2.7254031  -1.1930532   4.1220151
H    3.0650154   0.1765957   3.5751607
O    1.6332183   0.8135309  -1.3479801
H    1.3566306   0.5767650  -0.4629420
H    1.3694405   0.0692362  -1.8886259
O   -3.0632075  -0.6356693   3.1130810
H   -2.9755347  -1.4935315   2.6980662
H   -3.9134936  -0.6671732   3.5511133
O    0.5710511  -1.8622213  -2.1830299
H   -0.3469956  -1.7692085  -1.9292779
H    0.5422750  -2.3195911  -3.0231704
O    0.8514451   0.2815127   1.3950124
H   -0.0481942   0.6068883   1.3698930
H    1.3029231   0.8716223   1.9981622
O    2.4247480   1.9157462   3.2364826
H    1.7082926   2.4463093   3.5843988
H    2.9369182   2.5242003   2.7042077
O   -2.3469892  -2.9694620   1.4264578
H   -1.4416897  -2.9400888   1.7353613
H   -2.5970562  -3.8899104   1.5045117
O    1.2000538  -1.9455850   5.1421928
H    1.2244480  -2.2706671   6.0419582
H    0.5724400  -1.2234901   5.1652426
O   -1.9519891   0.9481824   0.9141854
H   -2.4220746   0.5065960   1.6212019
H   -2.0228394   0.3509863   0.1697471
O    3.9197698   3.4846585   1.2959467
H    3.1514896   3.7033984   0.7689271
H    4.4756992   4.2618403   1.2432009
O    2.2462222  -2.6602500   0.0984464
H    1.5781744  -2.7565934   0.7768867
H    1.7570456  -2.4134560  -0.6861874
O   -2.1074984  -1.3934188  -1.0407746
H   -2.2596837  -2.0031897  -0.3190610
H   -2.8902300  -1.4677449  -1.5863552
O   -0.6258991   0.1793304   4.6018696
H   -1.4549180  -0.0407176   4.1774195
H   -0.5286117   1.1213026   4.4637582
O   -0.1272161   3.0489556   4.0167105
H   -0.4985770   3.3799545   3.1991641
H   -0.3128370   3.7338658   4.6588119
O    0.3407655  -2.4331835   2.3361438
H    0.5921363  -2.5170238   3.2557279
H    0.4921583  -1.5111127   2.1294635
O    1.4923262   3.6098886  -0.1987310
H    1.4451611   2.8172220  -0.7328718
H    0.6502380   3.6437442   0.2546921
O    3.9257501  -1.2191928   1.2156594
H    4.0689237  -0.3826754   0.7340727
H    3.6828784  -1.0553197   2.1464357
H    3.2609638  -1.7763246   0.7686148
58
   Energy =    -1089.476427      kJ/mol
O   -0.3370989   4.6718352  -2.8552773
H    0.1911077   5.3072078  -2.3724204
H   -0.9126195   4.2871872  -2.1944648
O    4.0202335   0.5143464  -2.7587822
H    3.3630614  -0.1432476  -2.9858204
H    3.7590044   1.2934655  -3.2492757
O    4.0063221   2.4752889   0.8476599
H    3.8089904   3.1143801   0.1632083
H    3.3948840   2.6838451   1.5537045
O    1.9162858  -1.5407291  -2.8150063
H    1.2227422  -0.9173663  -3.0301046
H    1.7675033  -2.2782146  -3.4064707
O   -1.9171362   3.7998073   2.0508168
H   -1.5303141   3.1203853   2.6027277
H   -2.6113298   4.1794160   2.5891883
O    0.1405187   0.7181936  -3.1219067
H    0.1643016   1.3442948  -3.8452896
H    0.5038710   1.1978848  -2.3777812
O    1.0238666   2.1770643  -0.7334696
H    0.2277635   2.7075691  -0.7082546
H    1.7218380   2.8015734  -0.9301305
O    3.2187030   3.9954241  -1.4183150
H    3.3135486   3.7614490  -2.3414137
H    2.7714068   4.8413758  -1.4302800
O   -0.3188714   1.6613110   3.3393997
H   -0.5163533   1.1172501   4.1015348
H   -0.3136468   1.0497597   2.6033094
O    2.1646866   3.1958653   2.9651022
H    1.4196262   2.6384593   3.1887868
H    2.5381437   3.4469967   3.8096814
O   -1.7212133   3.1697814  -0.7724130
H   -1.9477479   3.3527306   0.1392135
H   -2.1037861   2.3100198  -0.9464800
O    3.2967046   2.9355734  -4.1402799
H    2.4255416   3.0070570  -4.5299163
H    3.8891830   3.2642656  -4.8161365
O    2.2324412  -1.3028315   0.0948541
H    1.4040406  -0.9473811   0.4161931
H    2.0499690  -1.5551365  -0.8100753
O   -2.2739528   0.3155576  -1.4231364
H   -3.0419983  -0.0968889  -1.8179089
H   -1.6242916   0.3341117  -2.1255945
O    0.6490404   5.0987474   1.1907126
H    1.2176741   4.5819948   1.7612156
H   -0.2383765   4.8433772   1.4419666
O    1.5014068   6.3293585  -1.2155133
H    1.1985328   6.0766245  -0.3435935
H    1.6226332   7.2771229  -1.1616806
O   -0.2629371   0.1331551   0.8410980
H   -1.0460068  -0.0443317   0.3203760
H    0.1919474   0.8252088   0.3615220
O    0.5191222   3.0156223  -4.9843382
H    0.0992750   3.2525470  -5.8110463
H    0.1748673   3.6456560  -4.3515685
O    4.0873775   0.3054399  -0.3030623
H    4.1217729   0.4445981  -1.2682761
H    4.0230821   1.1534972   0.1753210
H    3.3595368  -0.2962703  -0.0573423
58
   Energy =    -1089.474413      kJ/mol
O    4.5564863  -1.2154245  -0.1229081
H    3.9674568  -1.9409022  -0.3292519
H    4.8387759  -1.3841559   0.7758096
O    4.0453453   0.8259748   3.6306827
H    4.6005318   1.2956293   4.2528112
H    4.5726709   0.0752805   3.3582182
O    0.8740270  -2.9911162   4.7770483
H    0.5063353  -3.3666138   5.5768330
H    0.2130445  -3.1617393   4.1063463
O    1.6932157   0.6888574  -2.2634902
H    0.9386201   1.2247907  -2.0201545
H    1.3296796  -0.1841085  -2.4105387
O    1.3922493  -0.3341087   3.7169100
H    2.2736486  -0.0021320   3.8865504
H    1.3346111  -1.1366147   4.2350927
O    2.8546977   2.1414670   1.3253348
H    1.9269649   2.3191026   1.4789859
H    3.1660098   1.7647336   2.1481398
O    3.1240707  -3.4715223   2.9144695
H    2.7237438  -4.0877915   2.3014425
H    2.4840883  -3.3863987   3.6208885
O    1.0672529  -1.0728940   0.9536504
H    1.7175662  -1.6707569   0.5855421
H    1.4058360  -0.8557095   1.8220073
O    2.5016693  -3.0702086  -0.7083481
H    1.8622713  -2.8521788  -1.3862010
H    2.1341872  -3.8375930  -0.2702508
O    0.0330604   2.8130623   1.4633960
H   -0.4306045   2.1360793   1.9558999
H   -0.1993443   3.6307502   1.9029704
O    5.2588714  -1.6381084   2.6860853
H    6.0930582  -2.0448352   2.9196596
H    4.6070963  -2.3211112   2.8427626
O   -0.5768875   2.2524399  -1.3303930
H   -0.9357892   3.0123153  -1.7882469
H   -0.3851520   2.5722775  -0.4490346
O   -1.2176384   0.7065703   2.9227408
H   -0.4365286   0.2591869   3.2476511
H   -1.7992357   0.0001413   2.6424661
O   -1.2947477  -0.5532030  -0.5808089
H   -1.3045593   0.3655790  -0.8483807
H   -0.5222020  -0.6316380  -0.0214590
O    1.3675497  -5.0666768   1.0590751
H    0.5667388  -4.6860551   1.4191866
H    1.1873159  -6.0054592   1.0137474
O    0.4616518  -1.9999429  -2.5207708
H    0.0693933  -2.3561385  -3.3177082
H   -0.2838542  -1.7075022  -1.9967951
O   -0.6114499  -3.2228768   2.2438973
H   -0.0803254  -2.5417332   1.8318276
H   -1.5122879  -2.9137042   2.1503321
O   -2.9633612  -1.4481238   1.7119127
H   -3.9184405  -1.4033441   1.6710529
H   -2.6724936  -1.1520938   0.8495823
O    3.5635818   0.9517788  -0.6942286
H    3.2823846   1.4312397   0.1077882
H    3.9671129   0.0920550  -0.4701232
H    2.8230699   0.8433655  -1.3203870
58
   Energy =    -1089.398823      kJ/mol
O    1.1873624  -4.9478973  -1.0091391
H    1.7133240  -4.2266268  -0.6641978
H    1.6942231  -5.7333864  -0.8043214
O   -3.2556030  -0.4025838   0.8085590
H   -4.0649492  -0.1779090   1.2671778
H   -2.8643930  -1.0965195   1.3388978
O   -1.6076277  -4.3327423  -0.5554638
H   -0.7005443  -4.5899847  -0.7194068
H   -2.1207287  -5.1097342  -0.7765118
O   -1.8279287  -2.7259658   1.8579971
H   -1.7780318  -3.3633914   1.1459224
H   -2.0316001  -3.2484601   2.6334769
O   -1.3157589   1.5629525  -0.0683059
H   -1.4854098   1.7638243  -0.9884800
H   -2.0294175   0.9776975   0.1847141
O    1.1686928   1.4901110  -2.8702932
H    1.5060647   1.3438018  -3.7538231
H    0.3017986   1.8724416  -3.0050858
O    2.7342946   1.2716338  -0.5224795
H    3.4437425   0.6458581  -0.6671849
H    2.3470282   1.3992356  -1.3882703
O   -2.4946017  -0.3362014  -4.1838739
H   -2.5928557  -0.8952047  -3.4133464
H   -3.2449869  -0.5551389  -4.7359969
O    0.7321594  -1.3080266   1.9467738
H   -0.0909214  -1.7960189   1.9308714
H    1.3164552  -1.8049842   1.3745126
O    4.7350092  -0.7935079  -1.0602411
H    5.6908085  -0.7574361  -1.0286534
H    4.5312693  -0.9438861  -1.9831320
O    0.0896953  -1.1244876  -5.5010995
H    0.3858447  -1.8949444  -5.0168030
H   -0.7513932  -0.9002056  -5.1034575
O   -2.4226091  -1.7396581  -1.6785225
H   -2.8142420  -1.3339343  -0.9053065
H   -2.2162548  -2.6323463  -1.4021585
O    0.4227588  -1.0302169  -1.6298274
H    0.5936724  -0.2071760  -2.0872587
H   -0.5309242  -1.1098225  -1.6280899
O    2.2738034   0.7224192  -5.4295302
H    2.5587056   1.0636571  -6.2770199
H    1.5534065   0.1287001  -5.6401892
O    2.4282889  -2.4307688  -0.1750795
H    1.8299249  -1.9015352  -0.7020743
H    3.2908045  -2.0482921  -0.3351720
O    1.2449915  -3.1041409  -3.5586293
H    1.2888278  -3.9383447  -3.0916885
H    0.9450055  -2.4769228  -2.9010145
O   -1.6762703   2.1296789  -2.8875157
H   -2.0417312   1.4155599  -3.4093621
H   -2.0939442   2.9178602  -3.2341710
O    3.6427509  -1.2506525  -3.6359448
H    2.9849577  -1.9446995  -3.6741312
H    3.3376347  -0.5965047  -4.2643125
O    0.8237489   0.9755368   0.9887740
H   -0.0120466   1.2162698   0.5464177
H    0.7822552   0.0733350   1.3582274
H    1.5853718   1.0776725   0.3873719
58
   Energy =    -1089.331097      kJ/mol
O   -1.5434491  -2.0221269   0.6893984
H   -2.2626396  -1.8767210   0.0750097
H   -1.7205689  -2.8838931   1.0660132
O   -1.8038767   3.9258528   1.1709124
H   -1.4478568   3.2513877   0.5928139
H   -2.3075946   3.4402910   1.8238666
O   -4.2863774   1.2628067   0.2791480
H   -4.0488110   0.5046552  -0.2543496
H   -4.1870007   2.0107012  -0.3096044
O    2.9465520   2.0005742  -1.8475878
H    2.4551273   2.7930909  -1.6324823
H    2.6599267   1.7735411  -2.7319820
O   -3.3083891   1.9751711   2.8482936
H   -3.8200092   1.7053088   2.0858827
H   -3.9294573   1.9469013   3.5758418
O    1.5828912   1.8104269   1.9702138
H    1.4484991   2.7578813   1.9811714
H    0.7090548   1.4429317   2.1013954
O   -3.5836237  -1.2321303  -1.2173023
H   -4.4007746  -1.7224467  -1.3050825
H   -3.3978384  -0.9158330  -2.1012091
O   -0.9534541   0.5325718   1.9166704
H   -1.1925247  -0.3632915   1.6797624
H   -1.7430504   0.8925481   2.3201627
O   -0.1779736   0.0133535  -2.8929608
H   -1.0222813  -0.0643108  -3.3367672
H    0.3795441   0.4764171  -3.5179387
O   -0.6784851   1.8654750  -0.6562730
H   -0.5976278   1.2831186  -1.4113719
H   -0.7612309   1.2760615   0.0931242
O    0.9445516  -1.2793949  -0.6452573
H    0.5691641  -0.9717322  -1.4700477
H    0.1955767  -1.6099516  -0.1496565
O    0.1670174   4.0714724  -3.8919449
H    0.4587908   4.2612294  -3.0004788
H    0.1594701   4.9233104  -4.3280254
O    1.0399885   4.1111024  -1.1074360
H    1.1790736   4.5461731  -0.2664722
H    0.4816122   3.3620157  -0.9002253
O    0.9673265   4.6966882   1.8479036
H    0.0116370   4.6560160   1.8186686
H    1.1584511   5.3897814   2.4795241
O   -2.9543303  -0.0570451  -3.8005607
H   -2.9210427   0.8990515  -3.7756115
H   -3.3278547  -0.2615167  -4.6576034
O    1.6307500   1.6323955  -4.4770415
H    1.1813390   2.4771833  -4.4916940
H    2.0149913   1.5502274  -5.3496572
O   -3.7956803   3.8605775  -1.1343431
H   -3.2354552   4.1376367  -0.4096105
H   -4.4765675   4.5314555  -1.1808894
O   -2.4905120   2.7205169  -3.4969594
H   -1.6597814   3.1773627  -3.6274580
H   -2.8820648   3.1480707  -2.7355558
O    2.4683677   0.5152802   0.0707758
H    2.6666815   1.0873400  -0.6944724
H    2.1208427   1.0340872   0.8206100
H    1.8583979  -0.2058633  -0.1743251
58
   Energy =    -1089.273542      kJ/mol
O   -1.2198498   2.9173054  -2.4459001
H   -1.8888689   2.3659684  -2.0405703
H   -1.0651690   3.6141546  -1.8084629
O    3.0593711  -0.2116348  -1.3756070
H    2.2030006  -0.4168199  -1.7502800
H    3.2948632   0.6310306  -1.7633051
O    2.5595848   1.8640621   2.1700379
H    1.8327846   1.9285219   2.7892775
H    2.2963877   2.4154017   1.4334219
O    0.2803223  -0.5587204  -2.4227603
H    0.1047929  -0.0413352  -1.6370420
H    0.3175930   0.0848495  -3.1300650
O   -3.8015852   2.5031953   1.1138148
H   -4.6428458   2.9343676   1.2628863
H   -3.8345931   2.2231418   0.1993030
O   -0.2314248  -2.8476881  -0.7646838
H    0.0717687  -3.6863073  -1.1120206
H    0.0581039  -2.2025110  -1.4094868
O    0.0875496   0.6218624   0.1561444
H    0.4365032   1.5116913   0.1083210
H   -0.6642940   0.6906087   0.7442400
O    1.7114042   3.0453809  -0.2542914
H    2.1811500   2.9503357  -1.0826370
H    1.1115481   3.7763741  -0.4015082
O   -2.3664562   0.0488302   1.8089594
H   -2.6126373  -0.5446655   1.0997282
H   -2.9526209   0.7985884   1.7083367
O    0.2586669   1.9154681   3.9669624
H    0.0330023   0.9879141   4.0345658
H    0.3806884   2.1990239   4.8728090
O   -3.4099125   1.1617580  -1.4629728
H   -3.9940281   1.1368950  -2.2206284
H   -3.2053702   0.2434155  -1.2878705
O    3.1065862   2.4112648  -2.7349548
H    3.7901169   2.8823812  -3.2110708
H    2.4028674   2.2998359  -3.3738716
O    1.1910247  -2.0824737   1.7181133
H    0.5726764  -1.7469095   2.3668763
H    0.6492718  -2.2956675   0.9585717
O   -2.8924945  -1.5852664  -0.5432468
H   -2.0628526  -2.0472452  -0.6620790
H   -3.5571870  -2.2726941  -0.5816949
O   -1.1161798   3.4252211   1.8327707
H   -0.7820907   2.9487691   2.5925267
H   -2.0247685   3.1364834   1.7494137
O   -0.4720624   4.9572905  -0.4693548
H   -0.7403857   4.6162244   0.3835976
H   -0.5298104   5.9079958  -0.3762108
O   -0.5725526  -0.9078279   3.7629989
H   -1.3014379  -0.6536238   3.1973509
H   -0.9743827  -1.4471672   4.4438050
O    0.6828466   1.8088789  -4.2300840
H    0.4456469   1.9537125  -5.1458409
H    0.0151685   2.2802166  -3.7321905
O    2.8541450  -0.3491628   1.0842880
H    2.9225996  -0.2584369   0.1151294
H    2.6984853   0.5144341   1.5110856
H    2.1669515  -0.9960954   1.3321365
58
   Energy =    -1089.095233      kJ/mol
O    0.3005733   3.2708706  -3.1773364
H    0.6395320   4.1269556  -2.9164213
H   -0.4736149   3.1426013  -2.6295857
O    3.6879498   0.1060514  -1.6177775
H    2.8758649  -0.2825169  -1.9424068
H    3.9767865   0.6830191  -2.3245539
O    4.8194819   3.2340364   0.7446412
H    4.4787420   3.5235539  -0.1014836
H    4.4320157   3.8376139   1.3782148
O   -0.1415064  -0.6636835   1.7799979
H   -0.4674153  -1.5627716   1.8157086
H   -0.2003378  -0.4240351   0.8553581
O   -1.4257256   3.9402291   1.1364441
H   -1.9573015   4.6445470   1.5068690
H   -1.4387672   3.2540363   1.8033929
O    1.2403021  -0.7290292  -3.1128961
H    1.2758783  -0.1092544  -3.8412262
H    1.1254980  -1.5826438  -3.5300452
O    1.7245825   2.2952789   0.1206454
H    1.1235933   1.7006304  -0.3277479
H    2.1930687   2.7399077  -0.5855254
O    3.5355942   3.6924041  -1.7288255
H    3.7554752   3.2214179  -2.5323649
H    3.0003722   4.4295863  -2.0219996
O   -1.2191873   1.7682650   3.0749118
H   -0.9746742   0.9191729   2.7073424
H   -1.7455260   1.5534893   3.8447756
O    3.3466094   5.0925923   2.4790923
H    2.8056344   4.4184272   2.8898218
H    3.6616101   5.6248774   3.2093651
O   -1.9464491   2.6270014  -1.4143094
H   -1.8742255   3.1078323  -0.5900299
H   -2.8593751   2.7397920  -1.6783087
O    4.1652358   1.8902288  -3.9014155
H    4.8860974   1.9179354  -4.5302574
H    3.3816091   1.7813094  -4.4398550
O    2.6552577   0.1049919   2.4583074
H    1.8318655  -0.3045665   2.1934707
H    2.3955605   0.9500823   2.8246826
O   -0.2334968   0.3520224  -0.8791905
H   -0.8857118   0.9899192  -1.1682486
H    0.1253281  -0.0080076  -1.6900384
O    1.0178601   5.6553789   0.5399018
H    0.3777611   4.9813683   0.7675734
H    1.7466041   5.5069650   1.1421948
O    1.5644134   5.7434938  -2.2620424
H    1.5919110   6.6427621  -2.5882503
H    1.3678384   5.8327105  -1.3297067
O    1.5402616   2.8884728   2.9072155
H    1.5628363   2.7449299   1.9613101
H    0.6483192   2.6550854   3.1637703
O    1.5006203   1.4807701  -4.9953535
H    1.1564787   1.6054282  -5.8795923
H    1.0429514   2.1334937  -4.4658799
O    4.2445685   0.8218807   0.6732726
H    3.9790185   0.5551333  -0.2270132
H    4.4272034   1.7792982   0.7199826
H    3.5769716   0.5557028   1.3333100
58
   Energy =    -1089.062166      kJ/mol
O    1.3754416   4.3403396   3.0006331
H    0.5756447   4.2827903   3.5229972
H    1.7543973   3.4626953   3.0451784
O   -1.0784557   5.2462800  -0.1331970
H   -1.3557540   4.9097137  -0.9850655
H   -1.5956102   4.7495625   0.5005807
O   -2.1091483   0.0210039   2.9566556
H   -1.3867673  -0.4808143   2.5795674
H   -1.7557136   0.3730332   3.7733627
O    2.5101589   3.3881722  -0.8797346
H    2.0200409   3.2554286  -1.6909157
H    2.7004232   2.5038474  -0.5672922
O   -3.9704270   1.4196270   1.3081717
H   -4.8754428   1.1473812   1.4587701
H   -3.4493589   0.8326164   1.8556732
O   -1.8509277   4.1012826  -2.7103838
H   -2.4976547   4.5210194  -3.2773198
H   -2.3072865   3.3426449  -2.3469878
O   -0.7771606   1.0957067   5.4565014
H   -0.0100505   0.5547767   5.2699854
H   -1.1078367   0.7630554   6.2906763
O   -0.0103355   2.0281952   0.9038186
H   -0.7375231   2.4981641   1.3114689
H    0.6186676   1.8981668   1.6132543
O    2.2253244   1.6364397   2.7889576
H    2.0769532   0.8644716   3.3347622
H    2.7137707   1.3065432   2.0350082
O   -2.2381647   3.6718229   1.9033825
H   -2.9280726   3.0113987   1.8424047
H   -2.0423508   3.7281494   2.8384416
O   -1.0734092   3.8289973   4.5561437
H   -0.9891497   2.9692847   4.9680247
H   -1.3466930   4.4092312   5.2664223
O    0.8393085   3.1401640  -3.2544883
H   -0.0164857   3.5630601  -3.1864708
H    1.1341729   3.3375770  -4.1432708
O   -2.9082700   1.7713960  -1.4334889
H   -2.0990277   1.2606385  -1.4437311
H   -3.2683796   1.6322421  -0.5578129
O    0.0182798   0.7915129  -1.6317133
H    0.2732321   1.4278228  -2.2995158
H    0.0475933   1.2815472  -0.8102157
O    1.3698485  -0.6238451   4.4331351
H    1.0125549  -1.1507992   3.7186339
H    1.9469622  -1.2224248   4.9069423
O    3.3309761   0.7936045   0.2281526
H    4.2489363   0.5803874   0.0616025
H    2.8497164   0.0147421  -0.0504400
O    0.1383240  -1.7749929   2.0928088
H   -0.2794862  -2.6349805   2.0514893
H    0.5548338  -1.6696160   1.2376675
O    1.5066431  -1.4048552  -0.4985144
H    1.6631889  -2.1224539  -1.1120263
H    0.9677665  -0.7840090  -0.9884257
O    1.2513065   4.9237202   0.5961603
H    1.2876854   4.6701261   1.5377293
H    1.7330714   4.2845524   0.0379911
H    0.3300385   5.0343127   0.2941334
58
   Energy =    -1089.053592      kJ/mol
O    0.0222304   3.5525604   2.5700035
H    0.2927436   2.9140625   1.9104625
H   -0.2687045   3.0223327   3.3116683
O   -2.0965026   1.8704236   0.0502033
H   -1.1498222   1.9359123   0.1741330
H   -2.3065117   2.5715363  -0.5663910
O    0.5011214   2.7817524  -3.5253276
H    0.6813956   3.0250882  -4.4331492
H    0.5577017   1.8264568  -3.5175583
O    2.4881719   5.8742095  -0.2050872
H    2.7322181   6.7851843  -0.3676220
H    1.5375355   5.8964170  -0.0971586
O    4.1151199   1.3057646  -0.1515409
H    3.7160635   1.9826482  -0.6978319
H    3.8468746   0.4815103  -0.5571277
O    1.4484036  -0.9321427   0.9272208
H    1.9117248  -1.1945288   0.1320238
H    0.6391408  -1.4427600   0.9125591
O   -0.5820380   1.1740188   4.3100775
H   -1.2964259   0.8034213   3.7922370
H   -0.8653748   1.0699795   5.2182335
O    0.7347962  -0.1713838  -3.2839165
H    0.5433434  -0.6719921  -4.0767522
H    0.0062808  -0.3672864  -2.6950712
O   -0.2901768   5.4362329   0.2358166
H   -0.3979202   4.8807620   1.0076292
H   -0.7934517   4.9956597  -0.4486255
O    2.0895242   0.4691936   3.3046265
H    1.2593858   0.7266326   3.7051844
H    1.8398488  -0.1218584   2.5945765
O   -1.3990083  -0.6365381  -1.4594725
H   -1.3991631  -1.2690032  -0.7412530
H   -1.7113535   0.1764805  -1.0628713
O    2.5197684   3.2533390  -1.4572007
H    1.9219927   3.2518657  -2.2045382
H    2.5311408   4.1633597  -1.1612541
O    0.7624124   1.8482622   0.4108308
H    1.3703735   2.2585198  -0.2039238
H    1.0630844   0.9420941   0.4764593
O   -1.1798039  -2.1173362   1.1353833
H   -1.6912098  -1.4887798   1.6445317
H   -1.4665301  -2.9731524   1.4535312
O    2.8508822   4.3039866   2.2642752
H    2.8564337   4.8667407   1.4902414
H    1.9243022   4.2061200   2.4827310
O   -1.6905513   4.0473951  -1.9848309
H   -1.0350726   3.6747059  -2.5741539
H   -2.2413419   4.5883115  -2.5504195
O    2.9646358  -1.0220574  -1.5353075
H    2.3245529  -0.7922184  -2.2085973
H    3.5029893  -1.7026300  -1.9388515
O   -2.5722212   0.1873269   2.3644504
H   -3.5021153   0.1559225   2.5884192
H   -2.5230925   0.7993737   1.6303956
O    3.6829567   1.9857384   2.1827003
H    3.0535437   1.3921195   2.6339668
H    3.8570556   1.6895948   1.2693690
H    3.3740244   2.9111321   2.2025238
58
   Energy =    -1088.969535      kJ/mol
O   -2.6775654   4.5054448  -0.4901326
H   -2.6329299   4.2409747   0.4285156
H   -1.9914467   5.1661181  -0.5828859
O    0.7817921   0.3598754  -2.8163068
H    0.0168343   0.1535820  -2.2795258
H    0.5123837   1.1165294  -3.3366385
O    3.3573112   2.8346669  -0.9942513
H    2.6536765   3.3775717  -1.3492214
H    3.5704667   3.2384594  -0.1531998
O   -1.0874255  -1.0703494   1.6451338
H   -1.4383305  -0.5421966   2.3619124
H   -1.3298063  -1.9687834   1.8685598
O   -0.1710698   4.8496808   4.2137256
H   -0.3951841   5.4957215   4.8832444
H    0.0051460   4.0472336   4.7045186
O   -1.3468707   0.1752565  -0.9512022
H   -2.1372045   0.6681386  -1.1709544
H   -1.5641816  -0.2744952  -0.1348992
O    0.1878144   2.3688944   0.2681811
H   -0.2959870   1.6632027  -0.1605224
H    0.4156844   2.9688748  -0.4417134
O    1.0000564   4.1097710  -1.9503609
H    0.4542524   3.7976403  -2.6718342
H    0.5803632   4.9215412  -1.6662164
O    0.2317895   2.0756435   5.0398786
H   -0.5335630   1.5650947   4.7763890
H    0.5518506   1.6380051   5.8284754
O    3.7808759   3.9901515   1.6532815
H    4.6260567   4.0811445   2.0928733
H    3.3457040   3.2746295   2.1164283
O   -1.7627796   3.3328735   2.2246371
H   -1.0868643   3.1222519   1.5807207
H   -1.3388792   3.9455126   2.8253309
O   -0.6703146   2.7320478  -3.8903808
H   -1.5160040   2.6008445  -3.4620744
H   -0.8919421   2.9709279  -4.7901968
O    1.7851869  -0.4872373   1.0032098
H    1.8861602   0.2213076   1.6385206
H    0.8771808  -0.7721178   1.1043008
O   -2.0943227   0.8278450   3.6594538
H   -2.1282485   1.6465754   3.1651049
H   -2.9663144   0.7443126   4.0448160
O    1.1226132   5.4530120   1.6565016
H    2.0129562   5.1021380   1.6618097
H    0.8131842   5.3349607   2.5543706
O   -0.3301748   6.3229148  -0.6291204
H    0.1654056   6.1669570   0.1745764
H   -0.2876616   7.2704081  -0.7567937
O    1.8707364   2.0083235   2.6004405
H    1.3375948   2.0493819   3.3941190
H    1.2672396   2.2383433   1.8942296
O   -3.0203261   2.2322996  -2.1728535
H   -3.9263294   2.2155853  -2.4806358
H   -2.9693290   3.0119798  -1.6202693
O    2.5788379   0.5003819  -1.1324973
H    2.8971973   1.4164750  -1.0247648
H    2.2676532   0.1311792  -0.2845356
H    1.8875234   0.4437149  -1.8188345
58
   Energy =    -1088.952236      kJ/mol
O   -2.3047248  -0.5123022  -1.6585005
H   -2.0393956   0.1829554  -2.2602218
H   -2.6945105  -0.0509169  -0.9161785
O    3.2500032   2.0280329   1.9888639
H    4.0305271   2.4626295   2.3320250
H    2.9154056   2.6276636   1.3222765
O   -0.2161661   4.6419179   2.0017393
H   -0.4038877   5.4086013   2.5428571
H   -0.0108812   3.9497343   2.6299042
O    1.2331544  -1.5001914  -3.3833406
H    1.0075792  -0.9931865  -4.1630285
H    1.9175729  -0.9874259  -2.9538128
O    0.6520320   2.2216017   3.4348730
H    0.7114698   2.0259374   4.3697709
H    1.5450398   2.1098851   3.1094384
O    0.8657952  -1.7603307   0.5883143
H    0.3652224  -1.0973297   1.0634014
H    1.7774329  -1.4843372   0.6810262
O   -2.1460080   3.5594124   0.0558083
H   -1.9159025   3.9085996  -0.8049885
H   -1.5515196   4.0025152   0.6608660
O    0.5506219   1.4103324  -0.8597734
H    0.0700212   1.0662421  -0.1071273
H    0.8970684   2.2502710  -0.5592254
O   -0.9678486   1.5206766  -3.3255168
H   -0.3605945   1.4947510  -2.5863134
H   -0.4519428   1.2125946  -4.0703510
O   -0.6939733   0.3602423   1.6069855
H   -0.4147247   0.9782537   2.2822139
H   -1.6143576   0.5727948   1.4534749
O   -3.3191789   1.0454010   0.5792296
H   -4.2246801   1.1016741   0.8837822
H   -3.0688713   1.9521146   0.4029689
O    2.8586031   2.1056672  -4.1695850
H    3.7055883   2.4234170  -4.4818386
H    3.0729661   1.5452178  -3.4240676
O    3.5842477  -0.6913350   0.9069293
H    4.2827175  -1.1719999   1.3507226
H    3.5601216   0.1577260   1.3477973
O    2.9917651   0.2891094  -1.8779644
H    2.1982369   0.6450803  -1.4786538
H    3.4703933  -0.1055465  -1.1492580
O   -1.4558808   4.3569354  -2.7269052
H   -1.4975179   3.4672681  -3.0770618
H   -2.0533396   4.8602212  -3.2797139
O    0.7781788   0.5419486  -5.4685592
H    1.5265088   1.1089217  -5.2831003
H    0.7034211   0.5482464  -6.4226152
O    1.9144981   3.8036012   0.1816014
H    1.8557385   4.1523085  -0.7076689
H    1.2548112   4.2913494   0.6743145
O    1.5398834   4.3525024  -2.6107068
H    1.8636090   3.6702362  -3.1985554
H    0.6025601   4.4041477  -2.7967419
O   -0.3406910  -1.9912248  -1.5455379
H    0.2506727  -1.8067837  -2.2994981
H    0.1332964  -1.9141337  -0.6960802
H   -1.1293772  -1.4169533  -1.5648248
58
   Energy =    -1088.945667      kJ/mol
O   -3.5598519  -2.7801851   3.2549682
H   -3.1684424  -2.2534730   2.5583878
H   -4.4654120  -2.4749116   3.3061573
O   -4.8153445  -2.7964876  -1.8853148
H   -4.3241340  -3.4022643  -1.3306995
H   -5.4848821  -3.3403385  -2.2997987
O   -4.9696996  -0.7220220   0.2490159
H   -4.0808099  -0.8792901   0.5668098
H   -5.0928729  -1.3669725  -0.4472013
O   -4.1733664   1.1186270   4.3016129
H   -4.8668398   0.5542947   3.9603288
H   -4.6175816   1.6948910   4.9232591
O    0.2610950   1.2856123   2.2254486
H   -0.6285730   1.6282888   2.1422926
H    0.5750759   1.2129368   1.3243462
O    1.7945360  -1.8323580  -0.0651886
H    2.6919665  -2.0535171  -0.3132986
H    1.7294369  -0.8896735  -0.2167118
O   -1.5515140  -4.7573192   2.5440750
H   -1.4376388  -5.5150971   3.1173607
H   -2.2315037  -4.2351801   2.9693230
O   -1.6755625   0.9454923  -1.4422813
H   -2.4561411   1.4212712  -1.1591159
H   -2.0086887   0.2648132  -2.0267075
O   -5.9461668  -0.8225223   3.0213669
H   -6.8892505  -0.9556039   3.1148209
H   -5.8039996  -0.7704799   2.0764164
O    0.6176601  -2.7697248   2.4547493
H   -0.0598871  -3.4368112   2.3462279
H    0.9439514  -2.6132573   1.5688017
O   -2.5326984  -1.3361726  -3.0354184
H   -2.4853177  -1.3986774  -3.9892000
H   -3.3254522  -1.8191296  -2.8027270
O   -2.5047483   1.8285878   2.0188848
H   -3.0979895   2.0770201   1.3102259
H   -3.0754870   1.7057248   2.7771811
O   -2.2395085  -1.0579340   1.3921585
H   -2.1444456  -0.1079306   1.4577925
H   -1.7208185  -1.2981894   0.6246370
O   -0.9367618  -2.3565495  -0.8326157
H   -1.2262175  -2.0228048  -1.6815451
H    0.0084480  -2.2069322  -0.8259621
O   -2.0062638  -0.8214710   4.8734949
H   -2.6010020  -0.0728471   4.8322629
H   -2.4988228  -1.5408275   4.4788265
O   -4.2019171   2.0632480  -0.3248686
H   -4.6578228   1.2261582  -0.2395344
H   -4.8556737   2.6553992  -0.6960969
O    1.0322428   0.9200700  -0.5731068
H    1.5234666   1.6028696  -1.0295442
H    0.1526272   0.9669934  -0.9471735
O   -3.0396003  -4.1910812  -0.1377812
H   -2.8137275  -4.6396760   0.6768325
H   -2.2647827  -3.6698254  -0.3470687
O    0.1528166  -0.6960534   3.6837409
H    0.3271022  -1.5210843   3.1926869
H    0.2038294   0.0826861   3.0979525
H   -0.7042944  -0.7344770   4.1485741
58
   Energy =    -1088.845173      kJ/mol
O    3.1153945  -1.7061054  -4.2697242
H    3.7282587  -2.0620546  -3.6266466
H    2.3786451  -2.3168388  -4.2622190
O    3.3569804  -0.7839153  -0.4453688
H    3.1211046  -1.2970365   0.3272375
H    3.9683773  -1.3416730  -0.9259428
O   -0.4875445  -1.7859046   2.1940548
H   -0.8566912  -1.5911002   3.0552360
H   -0.6236089  -0.9849521   1.6882755
O   -0.1778655   0.5268321  -4.5810358
H   -0.6638951   1.1214812  -4.0100551
H   -0.7153324  -0.2642023  -4.6163221
O    2.2455053  -2.6052589   1.5610810
H    2.7024355  -2.9025615   2.3476414
H    1.3809419  -2.3382842   1.8726991
O    2.7343100   1.5706409  -1.9386823
H    2.9782719   0.8729028  -1.3308210
H    2.0453016   2.0546277  -1.4838466
O    2.7713698  -4.2791635  -0.8137265
H    2.4892195  -3.8319524  -0.0160771
H    1.9705302  -4.6650292  -1.1681485
O    0.7373990  -1.3717756  -1.6288160
H    1.6391948  -1.2744423  -1.3236245
H    0.8098880  -1.8929881  -2.4281495
O    0.6953442  -3.1699392  -3.9543270
H   -0.1518946  -2.8830329  -4.2945069
H    0.5000167  -3.9720471  -3.4702594
O    0.5004725   2.8885719  -0.6093522
H    0.5087525   3.6104732   0.0188526
H    0.0905675   2.1643636  -0.1367513
O    4.7767014  -2.7561378  -2.1400374
H    5.6396096  -3.1666139  -2.1924779
H    4.2204586  -3.4190413  -1.7313760
O   -1.5291586   2.3217568  -2.8134406
H   -0.9082767   2.6465524  -2.1616241
H   -2.1894474   1.8534881  -2.3029561
O   -0.8007322   0.3226942   0.1487517
H   -1.6751655   0.4209185  -0.2275057
H   -0.2992333  -0.1338363  -0.5264743
O   -3.3598281   0.5885495  -1.2545102
H   -3.5096688  -0.2930444  -1.5953784
H   -4.2336457   0.9137894  -1.0388411
O    0.2065026  -5.2823568  -1.9984293
H   -0.3974851  -4.8356553  -1.4055484
H   -0.0484956  -6.2035356  -1.9509234
O   -1.8180591  -1.8918231  -4.6563522
H   -2.4238265  -2.0011132  -3.9235816
H   -2.3613911  -2.0072231  -5.4356625
O   -1.2046953  -3.2198581  -0.4360690
H   -0.5342071  -2.6318817  -0.7833161
H   -1.2065458  -3.0513895   0.5059852
O   -3.3554207  -2.2242520  -2.1737293
H   -2.7200199  -2.6099780  -1.5709586
H   -4.1198896  -2.7969325  -2.1147756
O    2.2239741   0.5793515  -4.1345782
H    2.6044566  -0.3173137  -4.1929756
H    1.2659173   0.5706763  -4.3196117
H    2.4143507   0.9896288  -3.2699309
58
   Energy =    -1088.834184      kJ/mol
O   -1.6916630  -4.5069465  -0.2143693
H   -1.6024759  -4.6594885   0.7261773
H   -0.9829264  -5.0155713  -0.6078720
O    0.6229697  -5.6328973  -1.6011198
H    1.3934923  -5.3331160  -1.1191682
H    0.7601913  -6.5735938  -1.7111723
O   -3.5615123  -2.8788363  -1.5781275
H   -3.0548102  -3.4811843  -1.0338104
H   -3.8048770  -2.1676310  -0.9858337
O    1.8731507  -2.3418586  -4.8987031
H    2.3237485  -2.5564387  -5.7152619
H    1.6567517  -1.4133112  -4.9813008
O    0.4619399  -0.5250757   2.2000329
H    0.7204426  -0.1792628   3.0541061
H    0.5513286   0.2179933   1.6036192
O    1.2623691   0.5051142  -4.5353014
H    1.3655337   1.2425276  -5.1364916
H    1.7039219   0.7856892  -3.7339524
O   -0.2549677  -2.0439018  -0.9898459
H   -0.8284094  -1.2834880  -0.8961078
H   -0.7536475  -2.7680951  -0.6120712
O   -1.3658400  -4.5800685   2.6650782
H   -0.4517961  -4.2989083   2.6286934
H   -1.4088283  -5.1572765   3.4272030
O    0.5455345   1.6741049   0.2628560
H    0.6368926   2.6070056   0.4557321
H    1.1869747   1.5082618  -0.4277247
O   -2.2207083  -1.7545251   2.1544840
H   -1.3601288  -1.3377773   2.1941773
H   -2.0577184  -2.6647994   2.4008296
O    2.3677188  -2.0287592  -2.0035772
H    1.4532053  -2.0559520  -1.7229051
H    2.3338258  -2.1886886  -2.9465115
O    2.8175235  -4.3269936  -0.2040167
H    3.7268086  -4.5388936   0.0061028
H    2.8761150  -3.5663823  -0.7818479
O   -1.7823776   0.4552345  -1.0216264
H   -1.2113663   0.9695430  -0.4512895
H   -2.5583787   0.2807565  -0.4894319
O   -1.4857697  -0.1368664  -3.7618860
H   -0.5934865   0.0928653  -4.0205467
H   -1.5647802   0.1833448  -2.8635133
O   -4.0780457  -0.6953399   0.3268322
H   -3.5804788  -1.0502189   1.0632691
H   -4.9195197  -0.4422623   0.7059424
O    1.1645181  -3.3864232   2.1006208
H    1.0318091  -2.4451762   1.9897437
H    1.7030365  -3.6423021   1.3520387
O    2.5002779   0.9247584  -1.8516130
H    3.4028537   1.2235485  -1.7423761
H    2.5549870  -0.0289523  -1.7942200
O   -0.2725821  -4.0222044  -3.8440118
H    0.0754161  -4.5197634  -3.1042932
H    0.4838296  -3.5511547  -4.1930171
O   -2.1942287  -2.4967534  -3.5905387
H   -1.4380328  -3.1111667  -3.6439220
H   -2.7176944  -2.6483028  -2.7810932
H   -1.9016773  -1.5680644  -3.6548503
58
   Energy =    -1088.812685      kJ/mol
O   -4.1572688  -0.9469926   2.3628511
H   -3.7164920  -1.0836811   1.5244697
H   -5.0568851  -1.2356411   2.2104572
O   -2.4049615  -1.9143830   4.4730280
H   -2.9152855  -1.9772657   5.2801627
H   -3.0280362  -1.5968853   3.8197099
O    0.0793631  -0.3450850   4.3763412
H   -0.7579870  -0.7914197   4.5007652
H    0.7220050  -1.0521226   4.3219304
O   -0.5692112  -3.8691205   3.3441444
H   -1.2459945  -3.3345520   3.7589361
H   -0.8279292  -4.7711885   3.5317332
O    2.8050176  -0.9505589   1.6174599
H    2.6005335  -1.4372051   2.4157162
H    2.8861047  -0.0414468   1.9051947
O    0.5928462   0.1377201  -1.7035654
H    0.7511203   0.9260950  -1.1846574
H   -0.2978069   0.2450254  -2.0368428
O    1.1541996   2.1731679   0.1780049
H    1.8575836   2.2253921   0.8248240
H    0.7474631   3.0392497   0.1958625
O    1.0841662   2.3221603   4.5078002
H    1.1459019   2.6805209   5.3930221
H    0.7419753   1.4369571   4.6309744
O   -0.4877092  -3.1816542   0.4977326
H   -1.2562715  -2.6341095   0.3384906
H   -0.5426871  -3.4076430   1.4260417
O   -2.2117132   0.5053412  -2.4942037
H   -2.3725281   1.2905058  -1.9712253
H   -2.5994435   0.7017705  -3.3468068
O   -1.0444815   3.5969879   2.8412556
H   -0.3993512   3.1671299   3.4023976
H   -1.7528571   2.9588988   2.7582038
O    1.9774730  -2.5472167   3.8942412
H    1.2619258  -3.1512181   3.6966917
H    2.6043941  -3.0727080   4.3909102
O   -0.4717264   0.1204178   1.4943238
H   -0.2178780   0.0475042   2.4141585
H    0.0179218   0.8759117   1.1697857
O   -0.4195422   4.6065979   0.2496711
H   -0.3851057   5.5572078   0.1447607
H   -0.6362508   4.4750663   1.1724864
O   -2.5127316  -1.1038442  -0.0129129
H   -2.5808481  -0.7267499  -0.8898458
H   -1.8330442  -0.5862651   0.4183505
O   -3.4060114   1.9601213   2.2544809
H   -3.6806298   1.0481416   2.3479096
H   -4.1896297   2.4687868   2.4619733
O    3.0154489   1.8407238   2.3979607
H    2.4940554   2.0944740   3.1592825
H    3.8523551   2.2883495   2.5207228
O   -2.4406559   2.5292522  -0.5271187
H   -1.8346269   3.2559702  -0.3840764
H   -2.7613190   2.3090134   0.3472504
O    1.3603062  -1.6902684  -0.2444243
H    0.6276477  -2.2502709   0.0746277
H    1.0313834  -0.9590554  -0.8005925
H    1.9002936  -1.3567207   0.4967539
58
   Energy =    -1088.705989      kJ/mol
O   -4.0029326  -2.3557068   1.5513365
H   -4.9585375  -2.3811341   1.5963253
H   -3.8130201  -1.7678292   0.8204573
O   -1.1452289  -5.0182561  -1.8351645
H   -1.4652945  -4.7791255  -0.9655520
H   -1.4490144  -5.9166225  -1.9636301
O    1.5773520  -4.1386325  -1.1547870
H    1.9598397  -3.8312830  -1.9764260
H    0.7729285  -4.5856233  -1.4173764
O   -0.4452552  -3.0841403  -3.9146345
H   -0.9099748  -3.2915613  -4.7251056
H   -0.7653709  -3.7281998  -3.2833148
O    2.9557624  -0.6715901  -1.6372031
H    2.9182971  -1.4104333  -2.2442932
H    3.3431481  -1.0349823  -0.8411317
O    1.5799148  -0.3910951   2.0465282
H    1.2999359  -0.8769185   2.8220529
H    2.4585775  -0.7217724   1.8609059
O    0.3628928   1.5888838   0.4421973
H   -0.5277267   1.7228064   0.7657909
H    0.7681254   1.0106559   1.0881773
O    2.6410823  -4.0273029   1.5288529
H    2.3087489  -4.2204842   0.6524473
H    1.9281290  -4.2777684   2.1160631
O   -0.9163351  -0.3659228  -2.9431252
H   -0.7866037  -1.2592269  -3.2609756
H   -1.5835498  -0.4484569  -2.2620496
O   -2.3667909   1.6921795   1.4222814
H   -2.3489208   1.0590534   2.1396957
H   -2.8688942   2.4304915   1.7667217
O    0.2078681  -4.6385565   3.1604043
H    0.0796179  -5.4828823   3.5922806
H   -0.4750403  -4.6057559   2.4907690
O    2.4598265  -2.7581726  -3.5926331
H    1.5563635  -2.7919563  -3.9064237
H    2.9905723  -2.9180383  -4.3727633
O    0.0990992  -1.8745191   0.0132695
H    0.6327467  -1.4449597   0.6815136
H    0.6908514  -2.5046178  -0.3974084
O    0.2917315  -1.9062135   4.1444333
H    0.4478273  -1.8494461   5.0869103
H    0.2903457  -2.8448572   3.9578928
O   -2.4789711  -0.6276892  -0.4206853
H   -2.5269735   0.1950855   0.0657187
H   -1.6238375  -0.9915628  -0.1922258
O   -1.6595028  -4.0431676   0.9231885
H   -1.1075490  -3.2936741   0.7007973
H   -2.5033802  -3.6578927   1.1583172
O    3.9961934  -1.6064887   0.8961764
H    4.9141261  -1.5942142   1.1665467
H    3.6839446  -2.4754740   1.1476053
O   -2.1604368  -0.5644454   3.1475414
H   -1.4052466  -1.0412875   3.4912863
H   -2.7484886  -1.2472092   2.8252373
O    0.9679788   0.7581096  -1.7839274
H    0.6998847   1.0882685  -0.9056869
H    1.7559840   0.1859040  -1.7221690
H    0.2312234   0.2998739  -2.2304665
58
   Energy =    -1088.647665      kJ/mol
O   -1.3380590  -1.2423443   0.5194168
H   -0.8611346  -0.7935984   1.2172860
H   -0.9481787  -2.1156859   0.4859639
O   -0.0568264  -3.8080329   0.0519784
H   -0.1217724  -4.6471495   0.5075184
H    0.8826002  -3.6757974  -0.0738894
O   -3.2592761  -0.3608080  -1.3636378
H   -2.7198179  -0.6527420  -0.6290557
H   -3.3423990   0.5844095  -1.2391158
O    1.7671650  -1.6613440  -3.1768933
H    1.2486896  -1.0083571  -2.7071671
H    1.9057313  -1.2792472  -4.0432955
O    1.4596820   4.2598870  -0.2577962
H    2.0429155   3.5177387  -0.4156120
H    1.9498288   4.8276815   0.3365243
O    1.6895433   0.0798942  -5.5854832
H    2.0127090   0.0801471  -6.4862691
H    2.0398434   0.8851183  -5.2050161
O    0.2240403   0.0944041  -1.6166660
H   -0.2548799   0.8637760  -1.9241618
H   -0.3242990  -0.2667017  -0.9204061
O    0.3214328   0.4476617   2.1949054
H    0.4484003   0.4867264   3.1426419
H    1.1722465   0.1773231   1.8501094
O    0.7669727   4.4930965  -3.0636826
H    0.9964335   4.6027185  -2.1410873
H    0.5851113   5.3804786  -3.3724392
O   -0.9041126   2.6767565   0.6763464
H   -0.1621878   3.2206609   0.4125909
H   -0.5138873   1.9760222   1.1984067
O    2.9727158   1.9418334  -1.0171122
H    2.6919075   1.1232788  -0.6084970
H    2.7763191   1.8254164  -1.9464812
O    2.6298046  -2.9697534  -0.7490565
H    3.3856758  -3.5420153  -0.8795414
H    2.4604499  -2.5956361  -1.6134676
O   -1.1445330   2.3203306  -2.9517513
H   -1.8770627   2.5277696  -2.3719060
H   -0.6170729   3.1187163  -2.9664915
O   -1.1602302   0.2267788  -4.8439387
H   -1.1371102   1.0164411  -4.3037996
H   -0.2618827   0.1246425  -5.1576123
O   -3.2281148   2.5144109  -0.9200307
H   -3.9474406   3.0795401  -0.6388712
H   -2.5495614   2.6427214  -0.2574955
O    2.7060175  -0.4468475   0.8189824
H    2.7042402  -1.2789693   0.3463076
H    3.5979219  -0.3646317   1.1560260
O    2.5612749   2.3725633  -4.0349299
H    1.9889199   3.1091197  -3.8210473
H    3.4123378   2.7735153  -4.2103740
O   -0.7071012  -3.2246306  -2.7830742
H    0.1399688  -2.8307950  -2.9909618
H   -0.6259958  -3.4993214  -1.8699378
O   -2.2820887  -1.4002189  -3.3674628
H   -2.6676366  -0.9632516  -2.5847764
H   -1.8359795  -0.7562344  -3.9492326
H   -1.6785192  -2.1221200  -3.1091057
58
   Energy =    -1088.612558      kJ/mol
O   -0.0018554  -1.2481595  -0.9828811
H   -0.3187325  -2.1458917  -0.8853260
H    0.3169617  -1.0106627  -0.1123627
O    1.0790823  -0.1539225   1.5389048
H    0.7168315  -0.4964088   2.3558067
H    0.8789410   0.7816394   1.5616798
O    0.9070458   2.7290331   1.5451622
H    1.7739624   3.0095685   1.8377486
H    0.3355656   3.4705429   1.7437191
O    3.9505668   0.4520752   1.1389588
H    3.0649675   0.1255488   1.2969008
H    4.5231870  -0.2535489   1.4390455
O    3.5720595   5.0281040  -0.1773644
H    2.7413545   5.4940115  -0.0840337
H    3.6315952   4.4847188   0.6081541
O    2.5598525   4.1701184  -4.1159577
H    1.8266029   4.6433900  -3.7232616
H    2.1534510   3.4307842  -4.5677032
O    0.5019201   5.3873338  -2.5895647
H    0.5665470   5.8866747  -1.7757261
H   -0.4361876   5.3527154  -2.7755936
O   -0.8612641   5.0689928   1.7399687
H   -1.4907608   5.3132640   2.4181403
H   -1.3943839   4.6791304   1.0474068
O    4.1957236   1.2110206  -1.6884505
H    3.4081441   0.8275867  -2.0738701
H    4.1572809   0.9604372  -0.7656388
O    1.2513870   1.8131220  -5.3123514
H    1.4659152   1.2145317  -4.5971461
H    1.6333213   1.4049743  -6.0891351
O   -2.0423358   3.7964768  -0.4536860
H   -2.2660994   4.2193675  -1.2825071
H   -1.9588597   2.8686788  -0.6729435
O    3.7428225   3.2144501   2.0841925
H    4.3183905   3.4050433   2.8246295
H    3.9696199   2.3206268   1.8282740
O    1.2985122   2.8318583  -1.3716505
H    1.0823121   2.8346201  -0.4393945
H    0.9033497   3.6344178  -1.7116446
O   -2.2567133   4.8218155  -3.2456831
H   -2.1156853   3.9950537  -3.7065814
H   -2.9316490   5.2686563  -3.7562184
O    1.5764552   0.4130471  -2.8122110
H    1.3647533   1.2131105  -2.3316569
H    1.1020093  -0.2771849  -2.3492508
O   -1.8053392   1.0793920  -1.5386500
H   -1.2847395   0.2898230  -1.3923353
H   -1.6313427   1.3157455  -2.4495361
O    1.0498219   6.4695029   0.0676038
H    0.3933603   6.1294977   0.6753091
H    1.0921867   7.4060083   0.2599943
O   -1.5344453   2.1965790  -4.3138475
H   -2.1206182   1.7225884  -4.9034114
H   -0.6671450   2.0947597  -4.7053500
O    4.0230948   3.6419850  -2.1800043
H    4.0491751   2.6902441  -1.9662409
H    3.4145881   3.8223143  -2.9212105
H    3.7942049   4.1753731  -1.3955988
58
   Energy =    -1088.484651      kJ/mol
O    0.8058915  -3.2957678   0.7048785
H    0.1234569  -2.6758698   0.4482450
H    0.3644577  -3.9081362   1.2930896
O    3.1675058  -1.5519188   1.1563594
H    2.7890933  -0.7141073   0.8904137
H    2.4302910  -2.1620400   1.1455136
O    2.3283353   1.0731079   0.2071851
H    1.6126659   1.4895718   0.6870041
H    3.0816614   1.6438584   0.3575015
O    5.7808092  -0.8755507   0.2803072
H    4.9832001  -1.1713281   0.7186984
H    6.4914045  -1.2828773   0.7752725
O    4.1107587   1.9298126  -2.8362025
H    4.4524092   1.9896486  -1.9442687
H    3.3764701   2.5433132  -2.8531882
O    2.3878070  -0.8542120  -5.3613169
H    1.8576625  -1.6205168  -5.1431995
H    1.7938773  -0.1122114  -5.2493623
O    0.8184027   1.3622762  -4.5653592
H    1.1125091   2.2138380  -4.2425664
H   -0.1192437   1.3445546  -4.3746857
O   -0.4974868   2.6740089  -1.5946085
H   -1.0608833   2.1186147  -2.1330998
H   -0.5747427   2.3102851  -0.7127991
O    4.8411241  -1.9821614  -2.2895075
H    4.0347529  -2.4481783  -2.0694054
H    5.1731723  -1.6676208  -1.4488770
O    0.6305855  -3.0986356  -4.4930923
H    1.1380223  -3.2497454  -3.6958942
H    0.7127069  -3.9138823  -4.9875417
O   -0.4586527   1.3766977   1.0664831
H   -1.0379244   1.5377500   1.8110351
H   -0.7091275   0.5084478   0.7514344
O    5.1059304   1.9566429  -0.1024653
H    5.4472440   1.0753152   0.0479268
H    5.8052573   2.5383869   0.1948004
O    1.5549004  -0.2416881  -2.1702022
H    1.3294915   0.3437521  -2.8929067
H    1.8949825   0.3382881  -1.4891566
O   -1.8944516   1.0062072  -3.5776582
H   -2.7036803   1.3106783  -3.9878990
H   -1.9817963   0.0535073  -3.5534698
O    2.0936694  -3.0316262  -1.9754686
H    1.7476560  -3.3208626  -1.1313902
H    1.9280938  -2.0892038  -1.9920777
O   -0.7692507  -1.1197736  -0.5477578
H   -1.3951222  -1.4342329  -1.1998708
H   -0.0303917  -0.7948541  -1.0619231
O    1.8139300   3.6394422  -2.9447645
H    1.0532216   3.4516688  -2.3952964
H    1.7714553   4.5830707  -3.0984283
O   -1.8595489  -1.8976267  -3.3183042
H   -2.5924447  -2.4569765  -3.5749027
H   -1.0965281  -2.2951965  -3.7373372
O    4.3317148  -0.2400978  -3.9509767
H    3.5517635  -0.4791852  -4.4864193
H    4.2180856   0.6323489  -3.5289449
H    4.5333937  -0.9297288  -3.2907342
58
   Energy =    -1088.436742      kJ/mol
O    3.7246988  -4.1767517  -0.6162346
H    4.4838765  -4.7462549  -0.4930822
H    3.3367430  -4.4695370  -1.4406243
O   -2.5409186  -2.9861645   0.3858661
H   -2.0191871  -3.7882356   0.4040133
H   -2.8317442  -2.9099989  -0.5226881
O    0.5916780  -1.2598626   2.3486010
H    0.9289092  -2.1075623   2.0595826
H    1.3293623  -0.6595837   2.2421191
O   -3.2507481  -2.7405984  -2.4447669
H   -4.1327795  -2.9365606  -2.7601567
H   -3.0982516  -1.8332241  -2.7079552
O    4.6134493  -0.2891876  -3.0509572
H    4.1519831  -0.9822820  -3.5226778
H    5.4922147  -0.2855046  -3.4299153
O   -1.6252317   0.8546774  -0.4277570
H   -1.9304960   0.6097511  -1.3010703
H   -0.6994671   1.0653550  -0.5478657
O    0.6513799  -1.7313252  -1.0284186
H    0.9345481  -0.8549121  -0.7684817
H    0.9824294  -2.3048466  -0.3375274
O    1.4107152  -3.6619600   1.0474247
H    2.2092863  -3.9721979   0.6209416
H    0.7626847  -4.3426154   0.8668259
O    2.4746950   1.6640418  -3.0789809
H    2.6954857   2.5022695  -3.4845386
H    3.2798937   1.1501374  -3.1373639
O    4.0440637  -1.2469686  -0.2851339
H    4.2800395  -0.9219551  -1.1537725
H    3.9815941  -2.1958019  -0.3931353
O    2.9030520  -2.2224849  -4.2963421
H    2.0595357  -1.7710372  -4.3192848
H    2.7061270  -3.0791475  -3.9179229
O   -0.7856368  -5.3723584   0.1401269
H   -0.6953434  -5.1550943  -0.7875017
H   -1.0164096  -6.3010904   0.1473426
O    1.1930947   1.0926365  -0.5592315
H    1.7178661   1.3950845  -1.3001712
H    1.8065378   1.0685814   0.1749076
O   -2.4348208  -0.0284104  -3.1401667
H   -1.5439656  -0.0964139  -3.4831008
H   -2.8795729   0.5654694  -3.7446116
O    2.8996625   0.4063039   1.7023188
H    3.5285396   0.8247447   2.2899174
H    3.4343681  -0.1490114   1.1352508
O    2.2221926  -4.8594632  -3.0180057
H    2.2678120  -5.5883770  -3.6364350
H    1.2859587  -4.6880904  -2.9182621
O    0.4182636  -0.4110099  -3.6720931
H    1.0107912   0.3374677  -3.6046868
H    0.5009571  -0.8586541  -2.8302928
O   -0.5023952  -3.9677079  -2.4447051
H   -0.1862022  -3.1888122  -1.9873270
H   -1.3878178  -3.7376692  -2.7257038
O   -1.6124709  -0.9049525   1.3093640
H   -0.7294154  -1.0273258   1.7061301
H   -1.6003691  -0.2094284   0.6250502
H   -1.9615039  -1.7446018   0.9553149
58
   Energy =    -1088.400851      kJ/mol
O    0.5873117  -4.9398660  -3.9181460
H    0.4767941  -5.8461073  -4.2051371
H   -0.2729523  -4.5409960  -4.0473738
O   -0.3151038  -0.4917785   1.2923652
H   -0.8527844  -0.3128769   0.5211680
H   -0.7735868  -0.0559276   2.0104729
O   -2.8485273  -3.0654213  -1.2404442
H   -2.2892712  -3.3038939  -0.5013808
H   -3.7065386  -3.4261383  -1.0178434
O    3.4633799   0.9566930  -4.1984517
H    2.9199892   1.1899312  -4.9508995
H    2.9731407   1.2754182  -3.4408694
O   -0.7846325  -3.3891157   0.7836833
H   -0.5976314  -2.5070840   1.1044666
H   -0.6260663  -3.9568910   1.5375661
O    3.3189465  -1.7813603  -1.2094255
H    2.5291950  -2.3217945  -1.2180631
H    3.1216233  -1.0785894  -0.5905330
O   -1.7570359  -3.3664471  -3.9506821
H   -2.1599606  -3.2550008  -3.0898205
H   -2.0137590  -2.5841504  -4.4384898
O    0.9283067  -3.2412927  -1.5725588
H    0.3426063  -3.4504167  -0.8451845
H    0.7955209  -3.9523344  -2.1991679
O    0.4968760  -0.9768632  -5.9907897
H    0.7680780  -0.0797563  -6.1844387
H   -0.4593687  -0.9489823  -6.0166742
O    0.5424371  -0.7380286  -3.0368352
H    0.5045664  -0.9020486  -3.9789151
H    0.5476542  -1.6097101  -2.6418725
O    2.3545830  -2.9075252  -5.0494006
H    1.8370157  -3.6346547  -4.7040630
H    1.7154203  -2.3442491  -5.4853391
O    0.2308373   3.0969675  -3.9151671
H    0.7261626   2.7240147  -3.1861881
H    0.2241484   4.0384270  -3.7435266
O    2.4337325   0.3145802   0.6574649
H    1.5724152   0.0678905   0.9938097
H    2.9261497   0.5824122   1.4331211
O    1.6780958   1.5791341  -1.9272331
H    1.2867951   0.7546847  -2.2153618
H    1.9877084   1.4001042  -1.0395734
O   -2.3666618  -0.9198952  -5.4757212
H   -2.4063314  -0.1384951  -4.9246390
H   -3.1293357  -0.8475848  -6.0492637
O    1.4501244   1.7644756  -6.2212248
H    1.5910355   2.3133124  -6.9924404
H    0.9873744   2.3316783  -5.6047877
O   -1.9946200  -0.2310925  -1.0115325
H   -2.3468367  -1.1042886  -1.1827726
H   -1.7820156   0.1156432  -1.8778033
O   -2.1445976   1.3223105  -3.6677706
H   -2.8643243   1.8693175  -3.3537196
H   -1.4078924   1.9259786  -3.7610519
O    3.7272023  -1.4443446  -3.6227998
H    3.6075868  -0.5106790  -3.8799891
H    3.5583010  -1.5741896  -2.6705402
H    3.1717028  -2.0354428  -4.1652100
58
   Energy =    -1088.370803      kJ/mol
O    1.4889272  -1.5570661   2.6785760
H    1.7904082  -2.4144114   2.9784419
H    1.8306116  -1.4809738   1.7878948
O    2.2474861   1.1254557   3.6980178
H    2.0693978   0.2170576   3.4552241
H    3.1503495   1.2756025   3.4184736
O    1.3622355   3.7447608   2.9755466
H    0.4400628   3.9698221   3.0971861
H    1.4608108   2.8964141   3.4073360
O    4.9131696   2.0481434   2.6809859
H    4.7355799   2.9883979   2.6656704
H    5.7511638   1.9699569   3.1365118
O    2.7176313   4.8794861  -0.1817539
H    3.1354178   4.9360158   0.6773795
H    1.8168336   5.1644286  -0.0293648
O    1.5270146   1.9593027  -2.7824372
H    1.2601097   1.0403130  -2.7740142
H    0.7605174   2.4343801  -2.4620707
O   -0.5204166   3.3871050  -1.4415423
H   -1.4251786   3.0758367  -1.4223340
H   -0.5490574   4.2344461  -0.9976459
O   -1.3475954   4.7085324   2.6641344
H   -1.8707984   3.9716367   2.3493415
H   -1.8955211   5.1245676   3.3293738
O    4.5196506   1.2076771  -0.0644446
H    3.8955464   0.4842164  -0.0101323
H    4.6851954   1.4502103   0.8463923
O    0.5734809  -0.8039110  -2.5539247
H   -0.3011120  -0.8517790  -2.1683767
H    0.5463490  -1.4189724  -3.2866010
O   -2.6922522   2.4348330   1.5996102
H   -2.9668626   2.3617456   0.6857729
H   -2.2382343   1.6119080   1.7799249
O    3.9335629   4.8201460   2.5121913
H    3.0734442   4.5674948   2.8471755
H    4.1857823   5.5745641   3.0442534
O    1.0600785   1.9791216   0.5613958
H    0.5266427   2.4916679  -0.0457235
H    1.2437598   2.5789563   1.2841066
O   -3.0679329   2.0265127  -1.3449209
H   -3.8413018   2.0822818  -1.9058502
H   -2.8149422   1.1041019  -1.3766296
O    2.1739906  -0.5909604  -0.0453996
H    1.7911978  -0.8606086  -0.8800317
H    1.7868592   0.2665133   0.1298701
O   -0.8922530   0.0304869   1.6197870
H   -0.2397263   0.6729838   1.3418338
H   -0.4016859  -0.5932033   2.1547690
O   -0.0531857   5.6966088   0.2516096
H   -0.2998519   6.6022737   0.0651207
H   -0.4921503   5.4939167   1.0774893
O   -1.9339589  -0.6923963  -1.0040408
H   -2.5209887  -1.4441738  -0.9260802
H   -1.6054913  -0.5517907  -0.1162399
O    3.3991018   2.9045874  -1.4763455
H    2.6567805   2.5146444  -1.9754338
H    3.1106313   3.6814408  -0.9611084
H    3.8300872   2.2407638  -0.9055781
58
   Energy =    -1088.256706      kJ/mol
O    0.5934662  -1.8694540  -3.0767613
H    0.8955551  -2.1702234  -3.9335759
H   -0.3082332  -2.1843487  -3.0165053
O    0.0427287  -3.1719156   3.1554465
H    0.3003886  -3.7842095   2.4665642
H   -0.8557036  -2.9270994   2.9346852
O    2.6551725  -0.6132260   1.4675907
H    2.7735676   0.2154099   1.0036980
H    2.3750002  -1.2289126   0.7906234
O   -2.4958131  -2.1259109   2.1056171
H   -2.9934996  -1.5296050   2.6647046
H   -1.9017544  -1.5565291   1.6169967
O   -1.4380249   2.3196514  -2.9247541
H   -2.0208939   1.5657355  -2.8368582
H   -1.5975385   2.6438181  -3.8109384
O   -0.5225689   0.8215305   3.6496679
H   -1.4703850   0.6933645   3.6823680
H   -0.3827987   1.3824862   2.8870118
O   -0.7171800  -0.5701393   0.5169910
H   -0.2787577   0.2693228   0.6546156
H   -0.0332031  -1.1440484   0.1725274
O    1.3974018  -2.3967585  -0.3539897
H    1.2512632  -2.3728720  -1.2994653
H    1.1340533  -3.2790305  -0.0930396
O   -1.8196895   3.5755523  -0.3426211
H   -1.7151669   3.3313427  -1.2620165
H   -2.0553211   4.5027895  -0.3662868
O    2.7382073   1.8463413  -0.0769528
H    3.4842464   2.3774594  -0.3547847
H    2.3116062   1.5867624  -0.8933360
O   -3.0870342   0.0436561  -2.3173717
H   -3.3415336   0.2489690  -1.4179675
H   -2.7601937  -0.8547926  -2.2747514
O    0.3497881  -4.8733583   0.7321115
H    0.6149108  -5.7907011   0.6685241
H   -0.5722677  -4.8721079   0.4758638
O    0.1357911   2.1218952   1.2139451
H   -0.4071906   2.7181027   0.6986213
H    1.0120853   2.2121541   0.8400291
O   -3.4438940   0.3821808   3.4703356
H   -4.1573634   0.7208226   4.0108302
H   -3.5898229   0.7725665   2.6088514
O    1.0710749   0.9071153  -2.1525115
H    0.2964462   1.3924005  -2.4358837
H    0.9392182   0.0236163  -2.4958693
O   -2.0978842  -2.7742041  -2.4478803
H   -2.6952371  -3.1805316  -3.0755098
H   -2.2272300  -3.2690710  -1.6390369
O   -3.1769765   1.1058263   0.6318175
H   -2.8971753   1.9831407   0.3712756
H   -2.3785049   0.5794425   0.5969673
O   -2.4525403  -4.2439783   0.1133581
H   -2.5918439  -3.5728816   0.7812466
H   -3.1870828  -4.8474908   0.2232268
O    1.1518356  -0.9673992   3.3788137
H    1.7488217  -0.7845927   2.6288970
H    0.4853311  -0.2621181   3.4814592
H    0.7306015  -1.8432337   3.2912846
58
   Energy =    -1088.236252      kJ/mol
O   -0.9560159   2.4284852  -4.0863728
H   -0.2105055   1.8290599  -4.0588979
H   -1.1605378   2.5139993  -5.0173450
O    1.3144089   0.5858149  -3.5564219
H    1.1533225   0.2429003  -2.6776090
H    1.3684459  -0.1922157  -4.1110386
O    1.0999683  -0.1349372  -0.8098354
H    1.9621516  -0.1602399  -0.3952862
H    0.5037183  -0.4765126  -0.1437548
O    3.7928545   1.8067589  -2.4226782
H    4.4980354   1.9018203  -3.0626271
H    3.0710587   1.4191814  -2.9172950
O    2.5716817   2.0863871   2.1485617
H    2.9806985   1.4564272   1.5555128
H    1.8701795   1.5940395   2.5744017
O    0.0425221   5.3292510   1.6428948
H   -0.4737512   5.6546454   0.9057167
H   -0.5003504   4.6435940   2.0315016
O   -1.4033146   2.8599542   2.4224666
H   -1.0812169   2.6620196   1.5433044
H   -2.3487607   2.7220723   2.3679561
O   -0.8280901  -0.7865782   1.1990241
H   -0.5738732  -0.3526204   2.0132143
H   -1.7520896  -0.5639257   1.0872120
O    2.7553130   4.2688102  -1.2229337
H    3.1384814   3.4894019  -1.6248738
H    1.9302788   4.3984113  -1.6902382
O   -1.6639829   6.0399638  -0.6412224
H   -2.4207986   5.4700010  -0.5062271
H   -2.0405680   6.9070628  -0.7901327
O   -3.6575173  -0.0031205   0.4955287
H   -4.2098215  -0.7362364   0.2246922
H   -3.4055120   0.4224821  -0.3237435
O    3.8152951   0.3845805   0.1497723
H    4.6129349  -0.1170501   0.3170711
H    3.9926804   0.8515260  -0.6665289
O   -0.0651143   2.4572369  -0.0914543
H    0.0994263   3.0805803  -0.7987170
H    0.4376036   1.6802157  -0.3351016
O   -4.2583616   2.3479787   2.1266576
H   -4.9638679   2.2835062   2.7700512
H   -4.2466689   1.4927437   1.6973702
O    0.1313837   4.4319499  -2.2470546
H   -0.3334434   3.9645990  -2.9408630
H   -0.5226666   5.0250538  -1.8778699
O   -2.5460363   1.6441812  -1.6296883
H   -1.7534569   1.8260400  -1.1251127
H   -2.2848030   1.7737311  -2.5411845
O    0.3271446   0.7855015   3.4841324
H    0.3078655   0.6479355   4.4309983
H   -0.2750462   1.5143009   3.3355764
O   -3.6890233   4.0695305  -0.2824567
H   -3.4270914   3.3135302  -0.8075343
H   -4.0352250   3.6915849   0.5257220
O    2.2504649   4.3241287   1.1903264
H    2.4495066   4.3059711   0.2352147
H    1.3673466   4.7023577   1.3612953
H    2.3394090   3.4374515   1.5879166
58
   Energy =    -1088.155793      kJ/mol
O    4.2126510  -1.7493697  -2.8479653
H    3.7244278  -1.5158807  -3.6372512
H    5.1122852  -1.8723052  -3.1502837
O   -1.2462759  -4.4676027  -1.4734467
H   -1.4437758  -3.7598447  -2.0865729
H   -0.5099168  -4.9312144  -1.8718065
O    1.4652905  -3.1922831   1.3289522
H    1.9283608  -3.3276870   0.5024639
H    1.8364834  -2.3839115   1.6819429
O   -1.5067986  -2.1554289  -3.3575813
H   -1.0123957  -2.4772553  -4.1111361
H   -0.8389743  -1.8317034  -2.7533761
O    2.6164125   2.5209536  -1.4729079
H    1.8212219   2.8350867  -1.0429735
H    3.1739504   3.2957698  -1.5411913
O   -2.2003877  -1.2680382   0.8798416
H   -2.6260656  -1.0601565   0.0483160
H   -1.5020502  -0.6186716   0.9604590
O    0.3185220  -1.3790921  -1.3650765
H    0.3991306  -0.7841172  -0.6198528
H    1.0843983  -1.9492697  -1.3004056
O    2.4306671  -3.4388668  -1.3295084
H    3.1120762  -3.0017639  -1.8398749
H    2.0783044  -4.1041052  -1.9203974
O   -0.0167683   2.9800662  -0.3404882
H   -0.4676120   3.7292839   0.0484385
H   -0.6363678   2.6345984  -0.9828274
O    3.5665708  -0.0676950  -0.5007673
H    3.2992838   0.7834524  -0.8471155
H    3.8224965  -0.5711258  -1.2733673
O    1.1102836   1.0773644  -3.6163242
H    1.6527352   1.5568842  -2.9904981
H    0.2412077   1.0598343  -3.2160103
O    1.0741741  -5.2882231  -3.1357374
H    1.3414121  -6.1516853  -3.4501705
H    0.9384283  -4.7747604  -3.9318407
O    0.1254869   0.3661428   0.9713973
H    0.9342385   0.2097996   1.4585614
H    0.1874192   1.2789954   0.6908340
O   -3.3823651  -0.6775419  -1.7448492
H   -4.3114032  -0.8577996  -1.8871398
H   -2.9286459  -1.2742203  -2.3397989
O    2.6240648  -0.6139510   2.1058710
H    3.2475788  -0.4354390   2.8095861
H    3.1070022  -0.4196624   1.3028301
O    2.3663367  -1.0498560  -5.0373619
H    1.9185080  -0.3378025  -4.5809843
H    2.6937250  -0.6498050  -5.8427360
O   -1.5971391   1.6259345  -2.3609515
H   -2.1889029   0.9036543  -2.1512416
H   -2.0519976   2.1176268  -3.0444671
O    0.5298641  -3.3318154  -5.2383331
H    0.3600528  -3.5209215  -6.1609675
H    1.1596896  -2.6114369  -5.2533646
O   -0.9233797  -3.4014130   0.7384220
H    0.0161569  -3.2842653   0.9745007
H   -1.4074595  -2.5551551   0.7796537
H   -1.0192069  -3.8223792  -0.1366724
58
   Energy =    -1088.099537      kJ/mol
O    4.7295797   0.9116251  -2.0900552
H    4.5237595  -0.0119248  -1.9467197
H    5.2738879   1.1548023  -1.3414266
O    3.5384926   2.5064422   1.3312557
H    3.4886310   2.1230890   2.2067015
H    4.4477481   2.3746750   1.0634067
O    0.8069402  -0.6398338   3.8709347
H    0.9120006  -1.3537802   3.2423696
H    0.4190432  -1.0541268   4.6414854
O    0.9137678   0.4272350  -3.1768578
H    0.9867019  -0.5115365  -3.0058612
H    0.0725786   0.6758533  -2.7941818
O    3.3219046   0.8547605   3.7313034
H    2.5022645   0.3861109   3.8875372
H    3.6256610   1.1037398   4.6039961
O    1.9679989   3.5755181  -0.8003295
H    2.4515096   3.3290273  -0.0120967
H    1.0513470   3.5863161  -0.5255861
O    5.2520214  -0.5531470   1.9763878
H    4.6130570  -0.2209826   2.6066595
H    4.9125526  -1.4104660   1.7202309
O    2.1248723   0.2011485   0.1995699
H    2.6726803  -0.3051910  -0.3999114
H    2.7038085   0.8868715   0.5319375
O    3.6610220  -1.6557942  -1.4820826
H    3.8871339  -2.2674388  -0.7816431
H    2.8983054  -2.0485304  -1.9061970
O   -0.8214032   3.4063695   0.0414980
H   -0.7811128   2.7433368   0.7304214
H   -1.3547375   4.1077851   0.4148905
O    6.1708171   1.5819921   0.3334245
H    7.0941708   1.8105144   0.4385285
H    6.0481992   0.8161412   0.8940389
O   -1.5343575   1.2877116  -1.9934069
H   -1.9188003   0.6516903  -1.3904709
H   -1.3732652   2.0618793  -1.4543661
O   -0.3540286   0.9637604   1.5752606
H   -0.1165589   0.6256069   2.4384590
H    0.4105332   0.7834645   1.0286437
O   -2.3370712  -0.6884482   0.1696757
H   -3.2106909  -0.5889279   0.5474795
H   -1.7710246  -0.1606543   0.7325932
O    4.0842973  -3.1186072   1.0310402
H    4.3938938  -3.9802241   1.3096395
H    3.1665321  -3.0948787   1.3012164
O    1.1172790  -2.4436615  -2.6178884
H    0.4354669  -2.7263979  -2.0087549
H    0.9997989  -3.0030104  -3.3854680
O    1.2630342  -2.3162385   1.4745287
H    1.5300199  -1.5042496   1.0441288
H    0.5774662  -2.6725511   0.9098261
O   -0.8181726  -3.0708451  -0.5267587
H   -1.3703560  -3.8523289  -0.5116643
H   -1.4213629  -2.3479010  -0.3553973
O    2.6370467   2.0785011  -2.6397568
H    3.4812238   1.6389676  -2.4244412
H    1.9438716   1.4273093  -2.8580302
H    2.3521425   2.6714333  -1.9190303
58
   Energy =    -1088.059091      kJ/mol
O   -4.0985469   1.2761053   0.1398132
H   -5.0154990   1.4595011  -0.0636960
H   -3.8207126   2.0150881   0.6807049
O   -1.9608284   0.8607898  -1.8027180
H   -2.2682606   0.2563015  -2.4779443
H   -2.7097013   0.9658471  -1.2161997
O    0.4721167   0.1794939  -0.2867514
H   -0.3164489   0.2894677  -0.8177140
H    1.1190190   0.7532907  -0.6967831
O   -0.3607326   3.2601539  -2.1676600
H   -0.9452035   2.5023718  -2.1643079
H   -0.5833634   3.7309234  -2.9705690
O    2.6268479   2.8881297   1.4697601
H    2.9183714   2.0988345   1.9256969
H    2.6080648   2.6382011   0.5461616
O   -0.0753835   4.0970206   4.3048657
H    0.2963983   3.2435514   4.5267215
H   -1.0046319   4.0165882   4.5190600
O    1.0975609   1.5512262   4.4727021
H    1.9226897   1.1727838   4.1697253
H    0.6489944   0.8283091   4.9109147
O    1.4888377  -1.3979504   1.9567242
H    0.7377250  -1.7881697   2.4032776
H    1.1276127  -1.0454902   1.1436193
O   -0.7882632   4.7197684   0.3321695
H   -0.6697101   4.2506401  -0.4934909
H   -1.5625038   4.3187298   0.7265941
O   -2.9277160   3.6979023   4.8278474
H   -3.1219887   2.7973979   5.0870791
H   -3.3929850   4.2369786   5.4672009
O   -0.9375758  -2.4087312   3.3522693
H   -1.6927924  -1.9458432   2.9900072
H   -1.2093158  -3.3259283   3.3798014
O    2.2746018   2.2762293  -1.3370633
H    2.9625087   2.3345504  -1.9998107
H    1.5301757   2.7373142  -1.7231743
O   -0.5693599   1.5098288   2.0798024
H    0.0469164   1.4605082   2.8102969
H   -0.0996671   1.1190188   1.3432514
O   -0.5923902  -0.4623517   5.6047546
H   -1.4617732  -0.0631392   5.6303252
H   -0.6808765  -1.1900554   4.9895565
O   -2.8051450   3.2344940   1.8937652
H   -2.0346172   2.6823735   2.0252987
H   -3.0309103   3.5436984   2.7708479
O   -2.8438132  -0.3234992   2.4888075
H   -2.0773049   0.2359425   2.3649479
H   -3.4236829  -0.1000231   1.7610295
O    3.3514632   0.5144827   2.9290559
H    4.1925549   0.1354556   3.1835249
H    2.8381338  -0.2299645   2.6157786
O   -3.3521480   0.8287154   5.1684665
H   -4.0746825   0.3934252   5.6204815
H   -3.3355972   0.4264780   4.3002600
O    0.9353319   4.5372670   2.1035962
H    1.6129639   3.8707967   1.8826485
H    0.2603614   4.6026675   1.4019387
H    0.5281027   4.3546052   2.9713431
58
   Energy =    -1088.021726      kJ/mol
O   -0.6747606   3.4821324   0.5236768
H   -0.2851949   3.8626459   1.3106325
H   -1.2473885   2.7887418   0.8510267
O    3.0879950   1.3847277  -1.3420926
H    3.3209628   2.3102452  -1.2714195
H    2.1328872   1.3819686  -1.4021995
O    4.3387203   0.9402939   2.5347170
H    3.9526738   0.6326220   3.3545691
H    3.9254437   1.7893027   2.3790321
O    0.1491438   1.5338254  -1.6512781
H   -0.0510374   2.1055728  -0.9104112
H   -0.0209935   2.0733762  -2.4231521
O   -1.8301340   0.3839389   4.5077488
H   -2.4982732   0.5237217   5.1784961
H   -1.8449271  -0.5594759   4.3477458
O    0.1282193  -1.3544084  -1.2758660
H    0.2300026  -1.7199409  -2.1544315
H    0.1551138  -0.4066849  -1.4060503
O    1.2133949   0.7355041   1.3618101
H    1.6663423   1.5682618   1.4929761
H    0.2857755   0.9491483   1.4604491
O    2.8457025   3.1804384   1.6719683
H    2.2165712   3.7360206   2.1317220
H    3.0282636   3.6484700   0.8574321
O   -1.5896439  -2.2976957   3.4009140
H   -1.8267780  -2.2710416   2.4741410
H   -1.8302986  -3.1794447   3.6845607
O    2.9204142   0.0755673   4.9425236
H    2.4450084  -0.6384074   4.5181646
H    3.3181632  -0.3268443   5.7143473
O   -1.7118430   1.0088905   1.6174857
H   -1.9578214   0.1653334   1.2383322
H   -1.8579600   0.9010102   2.5570935
O    3.2993223   4.2842841  -0.9727502
H    3.9485183   4.9110742  -1.2913878
H    2.4617795   4.6284939  -1.2824162
O    2.3761166  -2.1777731   0.4552894
H    1.6319676  -1.9357475  -0.0956345
H    2.0257130  -2.1754717   1.3458304
O   -2.1047160  -1.7455324   0.5949225
H   -1.4091527  -1.7125783  -0.0615507
H   -2.8813934  -2.0195583   0.1075487
O    0.6042870   2.0177449   4.5717894
H    1.3550181   1.4517303   4.7503435
H   -0.1539153   1.4372734   4.6352990
O    0.5925769   4.3943161   3.0182329
H    0.5005686   5.1754828   3.5633607
H    0.5541951   3.6648193   3.6364664
O    1.2522807  -1.5367970   3.1712046
H    0.3474372  -1.8180191   3.3054571
H    1.1797536  -0.7351383   2.6535807
O    0.5662471   4.8668439  -1.6905609
H    0.0474195   4.5657661  -0.9448925
H    0.1186330   5.6578881  -1.9901305
O    3.8958857  -0.1893536   0.3750636
H    3.5816065   0.4588553  -0.2831457
H    4.0365794   0.2289143   1.2453755
H    3.2884752  -0.9501664   0.4414109
58
   Energy =    -1087.946800      kJ/mol
O    4.2766278   0.5443692  -1.9342636
H    4.2771629  -0.4077427  -2.0308759
H    4.9381928   0.7176559  -1.2648200
O    3.5164811   2.1488177   1.1094354
H    4.4204856   1.9543699   0.8628241
H    3.4402058   1.8322083   2.0093198
O    0.8745982  -0.6392354   4.0336002
H    0.5266029  -1.0646277   4.8170489
H    0.9497422  -1.3446484   3.3912629
O    0.5967530   0.7435742  -3.4120283
H    0.7426843  -0.1331725  -3.0572460
H   -0.2470609   1.0116668  -3.0487709
O    3.3394561   0.8993478   3.7581005
H    2.5337245   0.4052014   3.9079911
H    3.4174321   1.4684419   4.5235435
O    1.8682919   3.5257715  -0.7640358
H    2.3690049   3.1864323  -0.0224249
H    0.9560708   3.4797266  -0.4784072
O    5.5835857  -0.5530255   2.5773916
H    6.1625431  -0.9486771   3.2286361
H    4.8970968  -0.1298480   3.0926634
O    1.5980099   0.1449243   0.1772959
H    1.6870458  -0.3217278  -0.6534627
H    2.3983494   0.6649750   0.2469756
O    4.1914571  -2.3603618  -1.9717434
H    4.7329573  -3.0250912  -2.3969065
H    4.2818586  -2.5401642  -1.0361420
O   -0.9416854   3.2842704   0.0677964
H   -1.4132393   4.0219070   0.4542941
H   -0.9097988   2.6288057   0.7643598
O    6.1034299   1.0772615   0.2274871
H    6.1451003   0.4888513   0.9810707
H    6.9869846   1.4379026   0.1559303
O   -1.8654464   1.6362636  -2.1846458
H   -2.5919722   2.0259773  -2.6705826
H   -1.6435260   2.2890814  -1.5209956
O   -0.5355215   1.0312221   1.8404659
H   -0.3482496   0.6634699   2.7039118
H    0.2137626   0.7748208   1.3031736
O   -1.9238974  -0.7041943  -0.2547424
H   -1.5939335  -0.2176365   0.5003976
H   -2.0079881  -0.0468806  -0.9451906
O    4.1956804  -2.5577639   0.8635558
H    4.6425138  -1.9474455   1.4498174
H    3.3073269  -2.6197601   1.2140352
O    1.3987319  -1.6401005  -2.1218978
H    0.8214223  -2.2852085  -1.7139756
H    2.2511533  -2.0731986  -2.1625791
O    1.2780784  -2.3454826   1.6915275
H    0.6655073  -2.8769820   1.1834760
H    1.3741786  -1.5397801   1.1841228
O   -0.5422287  -3.1970890  -0.5825184
H   -1.1132500  -2.4329193  -0.5061607
H   -1.1297418  -3.9117072  -0.8274682
O    2.5233270   2.0767455  -2.6552724
H    2.2696074   2.6678008  -1.9214702
H    3.2575240   1.4875879  -2.3983023
H    1.7574979   1.5673893  -2.9812290
58
   Energy =    -1087.928187      kJ/mol
O   -1.2641687   2.1233785   2.9391421
H   -0.6887635   2.2093458   2.1792936
H   -1.0246431   1.2819784   3.3271171
O   -1.7513630   1.0837294  -0.7314502
H   -1.0297238   1.5753568  -0.3397990
H   -2.4631708   1.7193557  -0.8032837
O   -3.4722482   3.5508149  -0.7992993
H   -4.3843145   3.6078046  -1.0834444
H   -3.4992845   3.7545666   0.1353694
O   -1.3876592   6.2729564   2.2746029
H   -2.1518961   5.6980772   2.2384477
H   -1.7414607   7.1265044   2.5238649
O    3.0511063   4.6954509   0.8943602
H    3.4160905   4.2418343   0.1348408
H    2.2418956   5.0911028   0.5711130
O    2.8674174   1.1376013   0.2477878
H    2.5122680   0.4004743  -0.2485627
H    3.3245226   1.6678264  -0.4047209
O    0.1140577  -0.4766786   3.4680490
H   -0.2023925  -0.8853541   2.6626330
H    0.1349089  -1.1894948   4.1062571
O    1.2182629   3.0363766  -2.6892308
H    0.8590483   2.1766763  -2.9077062
H    0.4499826   3.5966528  -2.5811233
O   -3.2946043   4.0279133   2.1188337
H   -2.7104051   3.3395794   2.4362594
H   -4.0659184   3.9661105   2.6819554
O    2.5007569   1.1950955   3.0330374
H    2.6865648   1.0183120   2.1110427
H    1.7509259   0.6367745   3.2376896
O   -0.1111361   0.3823309  -3.0828503
H   -0.5515292   0.0140090  -3.8485161
H   -0.8167433   0.5514147  -2.4588468
O    0.4056907   5.4433975   0.1388140
H   -0.1880115   5.8215538   0.7871711
H   -0.1167208   5.3883410  -0.6611274
O    0.3490128   2.5543570   0.6479463
H    0.4491622   3.4819491   0.4348867
H    1.2023481   2.1693837   0.4492863
O    1.4679979  -1.0432932  -0.9734626
H    1.0221793  -0.7138071  -1.7535498
H    0.7604412  -1.2592990  -0.3663742
O    0.3200004   4.4409023   3.8639109
H   -0.2406156   3.6804895   3.7111585
H   -0.1335883   5.1638470   3.4309448
O   -1.1705672   4.7413498  -2.1927254
H   -1.9874655   4.3925789  -1.8365131
H   -1.4449732   5.2958457  -2.9228534
O    3.8040236   3.2471931  -1.5233351
H    3.0073512   3.2329848  -2.0533940
H    4.5116788   3.3614725  -2.1573820
O   -0.9673431  -1.2720578   0.8740515
H   -1.5394566  -2.0241144   0.7225647
H   -1.3783275  -0.5567828   0.3889488
O    2.5337705   3.6606753   3.0671345
H    1.6758402   4.0037547   3.3808826
H    2.5387909   2.6851395   3.0449951
H    2.7692715   4.0362306   2.1978341
58
   Energy =    -1087.823046      kJ/mol
O    1.4664655  -3.5973343  -0.1223422
H    0.5531634  -3.5453109  -0.4034547
H    1.5070728  -3.0512553   0.6625144
O    0.8243497   3.7160649  -2.0011540
H    1.1988213   3.5651205  -1.1334916
H    1.0539699   4.6220347  -2.2069321
O   -1.0752844   2.4549383   1.7401801
H   -1.4653026   2.6925367   0.8991783
H   -1.6176624   2.9009422   2.3903785
O    1.6529406  -2.9096414  -4.1752439
H    0.6991502  -2.8333907  -4.1931621
H    1.9673706  -2.0481987  -4.4489254
O    1.6228297   2.9817814   0.7646120
H    0.7745463   2.8850729   1.1969476
H    2.1365310   3.5235395   1.3633275
O    4.0467049  -0.9282978  -1.8915377
H    3.5893243  -0.4188109  -1.2228993
H    3.7679371  -0.5403592  -2.7207804
O   -0.9076185  -0.4989893   1.6812902
H   -1.0299541   0.4493909   1.7195042
H   -1.6902289  -0.8238101   1.2364714
O    2.4639694   0.2481807   0.1696386
H    2.2370023   1.1308370   0.4616230
H    2.2981743  -0.3063630   0.9317702
O   -1.0736717  -3.1063265  -1.3011608
H   -1.8584128  -2.7537777  -0.8819449
H   -1.2709915  -3.0828117  -2.2373035
O    0.3477148  -0.5528350  -1.6515507
H    0.0109256  -1.4242215  -1.4439214
H    0.9565707  -0.3554743  -0.9400772
O    1.5695042  -1.7499317   2.1197116
H    0.6904542  -1.3718937   2.1341934
H    1.7396534  -1.9956924   3.0288333
O   -1.6656680   0.0426528  -5.0171798
H   -0.9010153   0.5641495  -4.7738718
H   -1.9861683   0.4485544  -5.8223970
O    0.6571713   1.3489987  -3.7450480
H    0.5903303   0.7176535  -3.0289566
H    0.7425217   2.1969594  -3.3096985
O    2.9223105  -0.3014451  -4.5426318
H    2.2475812   0.3653050  -4.4159986
H    3.4222074   0.0042190  -5.2992848
O   -3.1668911  -1.5521662   0.0531914
H   -3.2194891  -0.8863205  -0.6321803
H   -4.0746745  -1.6912151   0.3223494
O   -1.2619384  -2.7126963  -4.1935829
H   -1.4713091  -1.8456497  -4.5403470
H   -1.7134321  -3.3203437  -4.7790479
O   -1.9127907   3.0477641  -0.9351694
H   -2.1663033   2.2356732  -1.3734513
H   -1.1186533   3.3276809  -1.3899700
O   -2.4624124   0.3254678  -2.0769533
H   -2.5320552   0.2895471  -3.0307409
H   -1.5586749   0.0700573  -1.8929012
O    2.9112756  -3.1404577  -2.0528989
H    3.3994645  -2.3036524  -1.9362193
H    2.3506530  -3.3348136  -1.2782289
H    2.3879732  -3.1337337  -2.8764856
58
   Energy =    -1087.806900      kJ/mol
O   -0.2578979   0.3373832   1.6629929
H    0.6739127   0.4866776   1.8220256
H   -0.3582614  -0.6135477   1.7018379
O   -0.6057823  -2.5482069   1.4260310
H   -0.6947317  -3.2098908   2.1116794
H    0.1301644  -2.8512445   0.8946160
O   -2.4651832   1.9716825   0.8964567
H   -1.7606260   1.4783038   1.3160135
H   -2.0938213   2.8412540   0.7488522
O   -0.2580074  -1.7728507  -2.5279900
H    0.3791066  -2.3284149  -2.0793417
H   -0.1531206  -0.9123658  -2.1225079
O    3.2601401   3.5190644  -2.1384487
H    4.1894293   3.7365411  -2.2089944
H    3.2245347   2.5725163  -2.2749413
O   -1.2939392  -0.3734747  -4.8698343
H   -0.9699966  -1.0053636  -4.2282512
H   -1.6034523  -0.9099767  -5.5993673
O   -0.0323592   0.7673657  -1.2339380
H   -0.1354734   0.7368229  -0.2829986
H   -0.3566249   1.6327832  -1.4824449
O    2.5854483   0.9140455   1.6581046
H    3.0311918   0.2868002   1.0891343
H    3.1588864   0.9961473   2.4198652
O    1.1155122   4.0489101  -4.0783773
H    1.9021319   4.0349744  -3.5335043
H    1.2272845   4.8149479  -4.6410000
O    1.6285994   3.4306620   0.3835130
H    1.9728000   2.6511819   0.8191597
H    2.1875517   3.5419986  -0.3852703
O    2.6080580   0.6458329  -2.4693116
H    1.7810364   0.7231698  -1.9940164
H    2.3578189   0.6781572  -3.3924512
O    1.5505928  -3.0846865  -0.4821982
H    1.9529244  -3.9405587  -0.6287020
H    2.2901168  -2.4818066  -0.4080940
O   -1.0279319   3.2830518  -2.3085616
H   -1.0565914   3.8532114  -1.5404809
H   -0.3480785   3.6636403  -2.8642620
O   -2.9141052   1.3521709  -3.1455898
H   -2.4542057   0.7761670  -3.7559693
H   -2.3083926   2.0784189  -2.9988678
O   -1.0230551   4.4515991   0.3583143
H   -1.1178520   5.3103343   0.7699438
H   -0.1021683   4.2248397   0.4863730
O    3.6536473  -0.9926036  -0.3431037
H    4.5805015  -1.2120006  -0.4361491
H    3.4465509  -0.4886457  -1.1298621
O    1.2898128   1.2044753  -5.0612202
H    1.0998055   2.1299182  -4.9085637
H    0.4297057   0.7869082  -5.1025088
O   -2.5840840  -1.7669921  -0.6475445
H   -2.1356407  -2.0431351   0.1515143
H   -1.9315218  -1.8771808  -1.3388275
O   -3.4219636   0.5453247  -0.8692781
H   -3.2288053   0.8744169  -1.7673726
H   -3.1058614  -0.3703298  -0.7516262
H   -3.0530796   1.1380721  -0.1875445
58
   Energy =    -1087.729213      kJ/mol
O    0.8981207  -3.0030927  -1.2215066
H    0.4078424  -3.8018207  -1.0278265
H    0.2426812  -2.3975006  -1.5672067
O    2.0604171  -1.3177505   0.9176976
H    1.5868399  -1.9108398   0.3347559
H    1.4503584  -0.5970331   1.0734095
O    0.6684264   1.1780818   1.3899873
H   -0.0793858   1.7737535   1.4324541
H    1.3094261   1.5548849   1.9924739
O    4.1098425  -0.3270269   2.7121127
H    3.4903556  -0.8479603   2.2015096
H    4.7027497  -0.9710141   3.0988849
O    3.1939026   3.4393440   0.3359422
H    2.3699028   3.9113505   0.2172602
H    3.1437509   3.0896008   1.2253329
O    3.4127039   2.6895763  -3.6331956
H    2.5982398   3.1646530  -3.4694839
H    3.1323876   1.8575395  -4.0139695
O    0.8877895   3.7629454  -2.7647340
H    0.0354148   3.6248599  -3.1773368
H    0.6940034   4.2755937  -1.9802024
O   -1.4662479   3.1526397   1.0509942
H   -2.2058317   3.3309889   1.6315618
H   -1.8601105   2.7469035   0.2789180
O    3.3204060  -2.5308909  -2.8041499
H    3.7776601  -3.3045120  -3.1332097
H    2.5673352  -2.8816598  -2.3290742
O    2.1693420  -0.0443576  -3.8976915
H    1.9480493   0.2827768  -3.0259898
H    2.5811722  -0.8932550  -3.7376279
O   -2.3508845   1.8726633  -1.3201318
H   -2.1901975   2.2172050  -2.1983812
H   -2.1700531   0.9357699  -1.3934945
O    2.8996101   2.2336258   2.9381033
H    3.3934634   1.4144655   2.9687073
H    3.0440335   2.6326755   3.7958634
O    1.2459302   1.1887211  -1.4425492
H    1.0670232   2.0613090  -1.7924549
H    1.1203208   1.2788867  -0.4981215
O   -1.5514801   2.8210205  -4.0202707
H   -1.2618236   2.0340749  -4.4814291
H   -2.1412306   3.2560206  -4.6357548
O    4.1346528  -0.3621631  -0.9287811
H    4.0803695  -1.0388001  -1.6033675
H    3.4596980  -0.6018777  -0.2940968
O   -0.8186642  -0.8120534  -2.1522202
H   -0.1692872  -0.1526894  -1.9084993
H   -0.9327240  -0.6987862  -3.0956247
O    0.6391509   4.8050103  -0.0568194
H   -0.1066390   4.3766248   0.3628644
H    0.5491295   5.7281081   0.1790577
O   -0.5321716   0.2824544  -5.0311974
H    0.3987628   0.1729765  -4.8382544
H   -0.6419342  -0.0944771  -5.9039666
O    4.2732508   2.0516892  -1.3737713
H    3.8392482   2.5758057  -0.6743936
H    4.1923831   1.0946478  -1.2013825
H    3.9277159   2.2833599  -2.2564490
58
   Energy =    -1087.643811      kJ/mol
O    5.0461021   0.1635633   1.1728750
H    4.7942865   0.2469915   2.0923748
H    5.4622787  -0.6962938   1.1154799
O    3.9060238   0.4071988   3.8472884
H    3.4968627  -0.4547930   3.7737451
H    4.1614289   0.4735060   4.7671921
O    4.5075050   2.2886485  -0.6129314
H    4.7734934   1.9845726  -1.4804793
H    4.8388331   1.6207614  -0.0129315
O    0.0878223  -0.7499981   1.9501375
H   -0.2952484  -0.6836590   1.0756621
H   -0.6620484  -0.8755586   2.5313257
O    3.5667571  -3.7173204  -2.9824632
H    3.0275276  -3.7149198  -2.1918450
H    3.8648254  -4.6228318  -3.0664606
O   -1.1523470  -0.4566912  -0.7139595
H   -2.0871999  -0.2616310  -0.7760299
H   -1.0136513  -1.1668632  -1.3402745
O    2.5507995  -0.5680539  -0.2494147
H    2.6754760  -0.2632794  -1.1479800
H    3.3702175  -0.3489953   0.1937768
O    6.0129393  -2.5074638   0.6418160
H    6.8343916  -2.9008396   0.9356235
H    5.3383608  -3.1284941   0.9158898
O    1.6539687  -2.1122928  -4.4728338
H    2.3315314  -2.7123778  -4.1619348
H    1.6849373  -2.1891475  -5.4262411
O    5.5549803  -1.6196802  -2.1584691
H    4.9583199  -2.2980913  -2.4740732
H    5.7659000  -1.8836996  -1.2631156
O    1.7764237  -3.3224892  -0.6734684
H    0.9377557  -3.2897659  -1.1332689
H    1.9906867  -2.4059916  -0.5003363
O    2.5346859  -1.9594540   3.0520927
H    2.9065458  -2.6625659   2.5199224
H    1.7662447  -1.6684298   2.5615274
O    2.4534035   0.3228919  -3.0554329
H    3.3555732   0.5667515  -3.2615242
H    2.2719317  -0.4258625  -3.6231353
O    0.5350103   1.8067351  -1.5847489
H   -0.0478649   1.1215375  -1.2582342
H    1.1107691   1.3570460  -2.2029179
O    5.2702554   1.0255471  -3.1419604
H    5.5238471   0.1470928  -2.8593641
H    5.9635728   1.2927005  -3.7451116
O    3.7081812  -4.1444343   1.3249029
H    3.5700468  -5.0123555   1.7036942
H    3.0175891  -4.0569300   0.6681863
O   -0.5022860  -2.6463389  -2.5278440
H    0.0942779  -2.4515019  -3.2503406
H   -1.1605509  -3.2261877  -2.9103540
O    1.7271849   1.6411039   2.2930395
H    1.1807308   0.8626515   2.1869683
H    2.4531632   1.3508602   2.8449138
O    2.1705793   2.6467554   0.0904153
H    3.0886768   2.5069260  -0.2091350
H    1.5291592   2.3124332  -0.5645615
H    2.0199050   2.2495528   0.9688872
58
   Energy =    -1087.545549      kJ/mol
O   -1.2318110  -2.7455022  -1.1780576
H   -1.5233927  -1.8375841  -1.0973350
H   -2.0164224  -3.2654284  -1.0051040
O    1.1584378  -2.8557192   0.6021374
H    0.3449757  -2.8623718   0.0980676
H    1.2285600  -1.9601323   0.9320741
O    1.9700556  -0.1276403   1.2336628
H    1.7926092   0.7912362   1.4337376
H    2.9021173  -0.2379110   1.4206191
O    3.9120471  -3.4795997   0.2715780
H    2.9729562  -3.4030010   0.4391854
H    4.1327177  -4.3693199   0.5464482
O    4.8303463   0.8785413  -1.0188026
H    4.8775100   0.3266928  -0.2383604
H    4.4479584   1.6993515  -0.7091232
O    2.8354457   0.7037312  -4.6671533
H    2.5560126   1.4770743  -4.1775526
H    2.0208237   0.2525702  -4.8878248
O    2.0307092   2.6031478  -2.5431865
H    2.5669848   3.0485806  -1.8875576
H    1.8769122   1.7329146  -2.1759100
O    1.2262211   2.7057790   1.4961571
H    1.0653322   3.0389767   2.3787359
H    0.3942099   2.8267155   1.0390105
O    3.7377569  -2.6709981  -2.5390256
H    3.8322653  -2.9904658  -1.6418858
H    2.8085619  -2.7853342  -2.7374572
O    0.3139708  -0.6654564  -5.2393184
H    0.1427110  -0.8912325  -6.1534007
H   -0.4672907  -0.1886081  -4.9598593
O   -1.2963231   2.9636429   0.0229294
H   -2.0201693   3.5120199   0.3248906
H   -1.1767083   3.2085181  -0.8944471
O    4.7999836  -0.8898644   1.2706261
H    4.6306359  -1.7899766   0.9931903
H    5.5112293  -0.9649149   1.9065098
O    1.5440376  -0.0624190  -1.6213260
H    1.4542412  -0.9353404  -2.0031586
H    1.7969506  -0.2232903  -0.7124769
O   -0.8353149   3.3569349  -2.8042507
H   -1.2056589   2.6718575  -3.3604570
H    0.1100169   3.2135763  -2.8448388
O    0.9621735  -2.5429274  -3.0962091
H    0.6634154  -2.0477086  -3.8586743
H    0.1609879  -2.7476748  -2.6145126
O   -1.3978608   0.1732503  -1.1782725
H   -1.5652130   0.9671166  -0.6707089
H   -0.4499101   0.1681172  -1.3094762
O    3.5761464   3.3338250  -0.1032831
H    4.0000622   4.1601205   0.1277634
H    2.8373379   3.2663040   0.5012448
O   -1.9251871   0.7398666  -4.0280420
H   -2.8559674   0.7191730  -4.2495621
H   -1.8944451   0.5070680  -3.1002968
O    4.4205076  -0.3763811  -3.0917725
H    4.1499066  -1.2881546  -2.8735298
H    3.7795231   0.0496942  -3.6915928
H    4.5586797   0.1550970  -2.2851591
58
   Energy =    -1087.461099      kJ/mol
O    0.1969001  -2.6107058  -0.8376811
H    0.7571466  -1.9484215  -0.4335096
H    0.5614762  -3.4450889  -0.5431641
O   -4.4883880   0.9673718  -3.7248660
H   -4.7256237   0.1160270  -3.3577386
H   -5.0728376   1.5874459  -3.2892307
O   -5.0320354  -1.4875810  -2.1199081
H   -5.2686260  -2.3486230  -2.4641214
H   -4.1844740  -1.6233150  -1.6967449
O   -6.3931123   0.4024627  -0.3714342
H   -6.1060787  -0.3144658  -0.9366568
H   -7.1613651   0.0567789   0.0825940
O   -3.4978084   3.8814970  -1.3755865
H   -4.3805514   3.5907449  -1.6037953
H   -3.1242780   4.1852753  -2.2026567
O   -0.0933496   3.0969780  -2.6422461
H   -0.6795838   3.7546180  -3.0159978
H    0.5571468   2.9394143  -3.3262632
O   -0.0344098   2.2045716   0.0462747
H    0.1217639   2.5071689  -0.8480943
H    0.4749500   1.3976180   0.1185911
O   -2.5030227   2.3006812  -5.4561257
H   -3.1965921   1.7619798  -5.0758448
H   -1.7897372   1.6863675  -5.6284446
O   -3.7477179   0.6373143   0.9671857
H   -4.6466095   0.6170809   0.6394120
H   -3.3277190  -0.1210427   0.5617887
O    1.6964886  -0.2270718   0.0668421
H    2.0440314  -0.0307603  -0.8029436
H    2.4601088  -0.1952173   0.6427942
O   -0.1465044   0.5032337  -5.8852885
H   -0.0963833   0.0346756  -6.7182306
H   -0.1397613  -0.1862962  -5.2216965
O   -6.0930630   2.7906572  -2.0138160
H   -6.8988459   3.2912898  -2.1400391
H   -6.3342304   2.1000141  -1.3968057
O   -1.9414960   0.8710587  -2.3176825
H   -1.3876352   1.6328418  -2.4873174
H   -2.7523934   1.0540251  -2.7918343
O    1.7731703   2.4055333  -4.7532079
H    1.2312986   1.8471538  -5.3103782
H    2.3338834   2.8823668  -5.3648303
O   -2.4772219  -1.3995367  -0.6995724
H   -2.2097507  -0.6211929  -1.1879283
H   -1.6722743  -1.9070919  -0.5980918
O   -0.2158095  -1.2031948  -3.5098488
H   -0.0745504  -1.8726604  -2.8407353
H   -0.8201924  -0.5822320  -3.1036742
O   -2.2617911   4.6447356  -3.8505427
H   -2.3170515   5.4563434  -4.3546164
H   -2.3787518   3.9511772  -4.4995020
O    2.2502972   0.2749205  -2.6760851
H    2.3521576   1.0041618  -3.2873811
H    1.4981740  -0.2139573  -3.0094924
O   -2.4168084   2.6533726   0.4440621
H   -2.8116522   3.1501924  -0.2971897
H   -2.9280551   1.8461460   0.6420462
H   -1.4789853   2.4457845   0.2720720
58
   Energy =    -1087.439426      kJ/mol
O    4.0266867   3.2085399   1.2668466
H    3.8726151   3.0387997   2.1959868
H    4.6038469   3.9718233   1.2551939
O    3.5303204   2.5587354   4.0629845
H    4.0769831   2.8457038   4.7941892
H    3.2969936   1.6558976   4.2781446
O    1.4610221   4.0970869   0.0902729
H    2.2771347   3.7339831   0.4337364
H    1.3563948   3.6832542  -0.7662590
O   -0.3081415   0.4929725   3.8416975
H   -1.2495501   0.3251713   3.8036996
H   -0.0539135   0.6395196   2.9307950
O    0.9891084  -2.3984104  -1.8220705
H    0.9542796  -2.6932415  -0.9122832
H    1.3713200  -3.1352865  -2.2982839
O   -3.1045165   0.1772826   2.8497990
H   -3.9887079  -0.0775805   3.1126708
H   -2.8435519  -0.4864818   2.2117037
O    0.7949472   1.1198488   1.2834399
H    0.2871975   1.0660685   0.4740271
H    1.4330001   0.4100109   1.2136548
O    4.5211901   0.5732910   0.0676922
H    5.4282530   0.4979629  -0.2279661
H    4.4502405   1.4688835   0.3974369
O   -1.6613968  -1.1992596  -2.0622356
H   -2.2089303  -1.5011892  -2.7867334
H   -0.8385047  -1.6760374  -2.1689258
O    2.3359570   0.2458072  -1.9056756
H    3.0657075   0.2441261  -1.2865532
H    1.9820744  -0.6422546  -1.8613512
O    0.7396656  -2.8844134   1.0395399
H    1.4499067  -2.3356937   1.3716777
H    0.8071657  -3.6949447   1.5438554
O    2.4425255  -0.1038850   4.5308814
H    2.5397428  -0.6630664   5.3014111
H    1.4967780   0.0005930   4.4284250
O   -1.0036726   1.3944469  -1.0102180
H   -1.2300088   0.5857911  -1.4692375
H   -0.4252337   1.8591845  -1.6146009
O   -2.2477634   2.5138157   1.2588833
H   -1.9686737   2.0757650   0.4550974
H   -2.5863238   1.8090361   1.8107111
O    1.1446793   2.7536321  -2.4583728
H    1.2731863   3.0641399  -3.3544321
H    1.6333131   1.9318107  -2.4171683
O    2.7966057  -1.0339538   1.7445120
H    2.8504858  -0.7405686   2.6538377
H    3.5102861  -0.5749750   1.3019625
O   -1.9147996  -1.5315569   0.9116607
H   -1.9829672  -1.4416524  -0.0386664
H   -1.0737127  -1.9661436   1.0515122
O    0.6345523   3.2818023   4.0363681
H    0.2799269   2.3976212   4.1275589
H    1.5837474   3.1635284   4.0662202
O   -0.3003633   3.9219255   1.8169718
H    0.3710392   3.9384354   1.1090652
H   -1.0506867   3.3445977   1.5805549
H    0.0919032   3.6613476   2.6716131
58
   Energy =    -1087.332029      kJ/mol
O   -0.0876465   4.0945484  -1.0844222
H   -0.2902340   4.9856626  -1.3685437
H    0.0548180   4.1703651  -0.1411264
O    1.2449754  -1.7318394  -1.1733735
H    0.7461533  -1.0188708  -1.5717497
H    2.0932156  -1.3421539  -0.9624587
O    0.6641333  -1.9668379   2.7860314
H    1.3246951  -1.2859880   2.6597266
H    0.0807753  -1.6131567   3.4571903
O   -0.2817009   0.6738156  -1.9401258
H    0.3797379   1.2768160  -2.2788594
H   -0.3019436   0.8445795  -0.9987007
O   -1.9314375   3.9050000   3.6297750
H   -2.7213702   3.6713186   3.1426911
H   -2.2116616   4.6049061   4.2192298
O   -3.0753018   0.0405685  -2.0507145
H   -2.1521891   0.1551144  -2.2756446
H   -3.4982584  -0.1812654  -2.8800207
O   -0.1611438   1.0700545   0.9686815
H    0.6461611   0.6732439   1.2952567
H   -0.0852542   1.9949028   1.2026636
O    2.4521526   0.0865197   1.9769861
H    2.6277954   0.8951303   2.4577664
H    2.9195474   0.1938229   1.1488077
O   -4.0710027   2.9067003   1.9603764
H   -5.0090389   3.0847109   1.8951732
H   -3.7583293   2.9350238   1.0563386
O   -1.2650071  -0.8350507   4.6443787
H   -1.7836281  -1.3220264   5.2844867
H   -1.8995321  -0.5553377   3.9848410
O    0.2784600   3.9054072   1.7229426
H    1.0489393   3.6955143   2.2503494
H   -0.4230970   4.0286067   2.3620755
O    3.4266508   0.3119847  -0.7516406
H    3.0997429   1.0716034  -1.2332651
H    4.3472895   0.2460099  -1.0044703
O   -2.5149291  -1.6731552   0.2698633
H   -2.6899937  -1.0436691   0.9691135
H   -2.7513319  -1.2104539  -0.5337986
O   -2.8208322   2.7444107  -0.5924308
H   -2.9192997   1.9446399  -1.1086886
H   -1.9737481   3.0999317  -0.8605813
O   -0.0350609   1.9087786   4.6500303
H   -0.7650412   2.4803300   4.4127352
H   -0.4310265   1.0432676   4.7497960
O    2.4226003   2.6263036   3.4311213
H    1.6836256   2.3696899   3.9824080
H    3.0716645   2.9694900   4.0449535
O   -2.6211746   0.3519724   2.3839410
H   -1.8118456   0.6366007   1.9598837
H   -3.2063306   1.1059969   2.3140065
O    2.0949513   2.4929174  -2.2379720
H    2.4634256   2.8984716  -3.0225762
H    1.5294359   3.1675479  -1.8625825
O   -0.2521338  -2.5806087   0.5944852
H   -1.1539156  -2.2332197   0.4592221
H    0.3548083  -2.2732619  -0.1050467
H    0.0856339  -2.3542392   1.4815340
58
   Energy =    -1087.293013      kJ/mol
O    0.2910892  -1.5816632   0.9966978
H   -0.4910544  -1.5870912   0.4452696
H    0.2829971  -2.4336840   1.4324115
O   -1.9848471   5.7913260  -1.0970295
H   -2.3645525   6.6697272  -1.0877404
H   -1.7574327   5.6189155  -0.1835698
O   -4.0592799   0.9993891   0.0603403
H   -4.9823984   0.7880109  -0.0775828
H   -3.8653276   1.6665996  -0.5977357
O    2.8790407   3.1283058  -2.7925322
H    2.1349563   3.7292767  -2.7605369
H    2.7146942   2.5842474  -3.5624945
O   -2.6546983   2.3658176   2.2229350
H   -3.2287904   1.9379921   1.5879273
H   -3.1043926   2.2610673   3.0611794
O    1.7435166   3.3274873   1.1099988
H    1.1124360   2.6666853   1.3944793
H    1.2181946   4.1144542   0.9665722
O   -1.9567516  -1.0445008  -0.6418125
H   -1.9837502  -1.0996434  -1.5968422
H   -2.6725410  -0.4508766  -0.4157440
O   -0.0868417   1.2364498   1.5428918
H   -0.0282324   0.2813090   1.5539465
H   -0.9645296   1.4265019   1.8736416
O    0.8327802  -0.1442419  -3.0679226
H    0.0169694  -0.5392084  -3.3750146
H    1.1830268   0.3089866  -3.8345792
O   -0.2379297   1.9327478  -1.3023165
H    0.0555612   1.2075854  -1.8535460
H   -0.1959706   1.5880618  -0.4105305
O    2.3342846  -0.3046182  -0.6772937
H    1.7740740  -0.7615559  -0.0502184
H    1.8833000  -0.4006965  -1.5158836
O   -0.1905798   3.4595625  -5.2437200
H   -0.0900679   3.9095028  -4.4050888
H   -0.3799711   4.1584678  -5.8694305
O    0.2644075   4.4646188  -2.5154536
H   -0.3570488   5.0795810  -2.1262687
H    0.1118546   3.6427202  -2.0495549
O   -1.1043812   4.7861167   1.4882010
H   -1.6314418   4.0294323   1.7441056
H   -1.0903193   5.3426269   2.2666289
O   -1.8667135  -1.0602389  -3.5887314
H   -2.1537695  -0.2137306  -3.9305996
H   -2.2695409  -1.7032556  -4.1719216
O    1.9831974   1.5502809  -5.1207142
H    1.2845135   2.1506311  -5.3800822
H    2.4401629   1.3475747  -5.9367681
O   -2.9344910   2.9947803  -1.7147089
H   -2.0548371   2.6526692  -1.5565311
H   -2.8542994   3.9375687  -1.5712842
O   -2.4415318   1.6287174  -4.3716165
H   -1.7533230   2.1765247  -4.7486140
H   -2.7449108   2.1175539  -3.6068609
O    3.0351825   2.0524041  -0.5721717
H    2.9758709   2.4559734  -1.4586251
H    2.5270175   2.5642225   0.0850923
H    2.7539439   1.1181525  -0.5884331
58
   Energy =    -1087.245250      kJ/mol
O   -0.0860718   1.9814150  -3.7991898
H    0.1066083   2.0568137  -4.7335562
H    0.6675329   1.5167369  -3.4358641
O    2.0322860   0.5054339  -2.3557815
H    1.7025040   0.1739058  -1.5208059
H    2.3982376  -0.2640820  -2.7914143
O    1.2850433  -0.2179170   0.3459368
H    2.0064207   0.0419256   0.9186041
H    0.7921902  -0.8593065   0.8573726
O    3.6495520   2.4622042  -0.8416794
H    4.4021024   2.7991872  -1.3274382
H    3.2233644   1.8578614  -1.4491209
O    1.2831822   2.3393119   3.2595768
H    0.6908878   1.6188076   3.4738481
H    2.0248857   1.9186465   2.8251027
O   -1.8824228   4.6804643   1.9467948
H   -2.2335748   4.7582367   1.0599492
H   -2.2094494   3.8377230   2.2609474
O   -2.4767214   1.9852484   2.6632017
H   -3.2709084   1.5415576   2.3661214
H   -2.0173528   1.3291259   3.1869717
O   -0.6113674  -1.8750363   1.8285465
H   -0.6433207  -2.8306724   1.8684197
H   -1.3599599  -1.6327797   1.2837784
O    1.6647046   4.5245202  -0.1794561
H    0.9992158   4.4713543  -0.8651305
H    2.3082652   3.8575772  -0.4179263
O   -2.9762308   4.7687999  -0.7572857
H   -3.3848236   5.5834654  -1.0492161
H   -3.6446149   4.0996813  -0.9035535
O   -2.7492278  -0.9314400   0.2003721
H   -3.4914331  -0.4824060   0.6045390
H   -2.5311750  -0.3955509  -0.5619449
O    3.4591768   1.1384801   1.7547580
H    4.3118776   0.9738480   2.1568138
H    3.6596099   1.6398244   0.9646114
O   -0.5736725   2.0540509   0.4225921
H    0.0341609   1.3183266   0.4940041
H   -1.1766267   1.9388510   1.1567764
O   -4.8211410   0.8703459   1.3805280
H   -4.9526377   1.4181170   0.6068959
H   -5.7016464   0.7330936   1.7294168
O   -0.3732738   4.4634912  -2.1841332
H   -1.2281954   4.4561237  -1.7541262
H   -0.3750349   3.6804591  -2.7343231
O   -2.1947641   1.2239158  -1.8620703
H   -1.6579605   1.5828149  -1.1557525
H   -1.6624579   1.3378379  -2.6491682
O   -0.5542529   0.1599685   3.8809348
H   -0.5747829  -0.6094445   3.3122226
H   -0.5906225  -0.1968404   4.7681866
O   -4.7225202   2.3942796  -1.1522902
H   -5.3881046   2.3153873  -1.8353896
H   -3.9526127   1.9577545  -1.5163501
O    0.5837437   4.3700730   2.0237278
H    0.8276140   3.5511961   2.4950593
H    0.9981425   4.4079177   1.1411027
H   -0.3851290   4.4702281   1.9650735
58
   Energy =    -1087.186310      kJ/mol
O   -1.8491901   3.1245508   1.8459845
H   -2.3688032   2.3209136   1.8414351
H   -1.5749600   3.2274236   2.7570642
O    3.0275630   1.0422875  -0.1727706
H    3.0288138   1.9378524   0.1645916
H    2.1667587   0.9401982  -0.5782888
O    2.9943214  -0.1456656   3.6709496
H    2.4797452  -0.6500947   4.3007226
H    2.5306037   0.6880990   3.5957578
O    0.1859547   0.8016153  -1.0222948
H   -0.0619414   1.7233802  -1.0912025
H    0.0434661   0.5833584  -0.1014733
O   -3.3908297  -1.2586410   4.0887841
H   -3.2629540  -2.1352318   3.7267239
H   -4.1162023  -1.3574476   4.7051631
O    0.1276816  -2.0409048  -1.5467988
H    0.1934307  -1.0879729  -1.6055279
H    0.1905687  -2.3417367  -2.4531081
O   -0.1323053   0.0798648   1.8100941
H    0.3578741   0.7677024   2.2600440
H   -1.0506099   0.3154810   1.9406809
O    1.5087977   2.1691682   3.0487796
H    1.7827591   2.8092506   2.3922045
H    0.8678059   2.6353877   3.5850820
O   -2.7034918  -3.6670256   2.6316327
H   -2.9911499  -4.5756492   2.5449884
H   -2.6687176  -3.3399644   1.7329264
O    1.1968209  -1.6237874   5.4418571
H    1.4669806  -2.2487608   6.1143698
H    0.8678739  -2.1683556   4.7269511
O   -3.0712702   0.3913589   1.7324352
H   -3.8979042   0.5363637   1.2725429
H   -3.3173067  -0.0920485   2.5208733
O    2.3403142   3.7649219   0.7692927
H    2.8236672   4.5884495   0.7058615
H    1.5197467   3.9324180   0.3061888
O    1.9029162  -2.7131416   0.6728282
H    1.2820112  -2.8481607   1.3884385
H    1.3534670  -2.5504916  -0.0936584
O   -2.2957051  -2.1835230   0.2201974
H   -1.5525990  -2.1392026  -0.3812011
H   -2.4111745  -1.2837795   0.5251231
O   -1.1081742   0.3167718   5.0915932
H   -0.3916216  -0.2804746   5.3053696
H   -1.8365364  -0.2575028   4.8559059
O   -0.7649722   3.0954937   4.5892218
H   -0.8819493   3.6502780   5.3601835
H   -0.9328706   2.2078518   4.9050594
O    0.0481476  -2.6192434   2.9735360
H   -0.8074491  -3.0393296   2.8879013
H   -0.0816761  -1.7377640   2.6242638
O   -0.2952741   3.7242477  -0.4800190
H   -0.7284353   4.3948012  -1.0078264
H   -0.8678478   3.6091481   0.2781121
O    3.3814496  -0.8577587   1.3508772
H    3.2313763  -0.6076516   2.2820647
H    2.8052499  -1.5992755   1.0856749
H    3.2705994  -0.0923053   0.7559159
58
   Energy =    -1087.161000      kJ/mol
O    3.3541635  -4.7713109  -3.3277896
H    2.4732938  -4.5777538  -3.0077029
H    3.2873980  -5.6525023  -3.6950705
O   -1.5219800  -1.4322233   0.2128427
H   -2.1023173  -0.9849272   0.8284612
H   -1.3628923  -0.7886141  -0.4773091
O    0.4780437  -3.4497187   0.5488250
H   -0.2227812  -2.7980359   0.5511153
H    0.1976755  -4.1053470   1.1871012
O    3.5474011   1.6658990  -4.3606105
H    2.6827115   1.6441937  -4.7701126
H    3.3785769   1.9372032  -3.4585331
O    2.9847357  -2.1130058   0.0177715
H    2.2221450  -2.6147430   0.3051151
H    3.5962790  -2.7726081  -0.3090174
O    5.6855701  -0.8698454  -1.9079823
H    5.3733738  -0.4091266  -1.1294433
H    5.5648503  -1.7966867  -1.7024511
O    0.8712362  -3.8577574  -2.3397198
H    0.1105208  -3.4580918  -2.7609452
H    0.6769874  -3.8146582  -1.4036316
O    1.9964102  -0.6038332  -2.2839560
H    2.2649830  -1.2882911  -1.6713898
H    1.8011071  -1.0718049  -3.0955658
O    1.0469303  -1.3697209  -5.0021258
H    0.1827605  -1.6842038  -4.7372441
H    0.9024004  -0.4589780  -5.2580745
O    5.0844442  -3.6544231  -1.3036213
H    4.6106957  -4.1235082  -1.9901872
H    5.7522800  -4.2728223  -1.0079373
O    3.6634253  -2.3846144  -4.9996977
H    3.6250366  -3.2027757  -4.5047334
H    2.7478614  -2.1307627  -5.1143857
O    1.2539260   4.0149301  -2.5584537
H    1.8326674   3.4414199  -2.0564620
H    1.5445411   4.8999762  -2.3391649
O    4.5053229   0.3088208   0.5420958
H    4.8783856   0.3936084   1.4192996
H    3.9319580  -0.4553356   0.5983897
O    2.9492834   1.9538258  -1.4678201
H    3.5316629   1.7967394  -0.7248469
H    2.6006316   1.0896815  -1.6858745
O   -1.3236471  -2.3345622  -3.6148141
H   -2.2283341  -2.6183812  -3.7445810
H   -1.3959513  -1.5326250  -3.0975906
O    0.8879684   1.4722849  -5.5663139
H    0.2206943   1.9349951  -5.0598598
H    0.7969726   1.8173862  -6.4542756
O   -0.8713153   0.1614793  -2.1389234
H   -0.9879850   1.0046675  -2.5762712
H    0.0749688   0.0186994  -2.1423124
O   -0.9809684   2.6800518  -3.6799825
H   -1.7596566   3.2274495  -3.7792391
H   -0.3387985   3.2510287  -3.2587292
O    4.8757418  -0.4097946  -4.1837524
H    4.3336651   0.3991643  -4.2463941
H    5.1915366  -0.5552163  -3.2719894
H    4.3918015  -1.1877233  -4.5196308
58
   Energy =    -1087.146853      kJ/mol
O   -1.0549213  -5.5296730   0.3940270
H   -1.5498123  -6.2357634  -0.0211484
H   -0.4354323  -5.9776135   0.9697301
O   -5.4079272   0.0102300  -0.2247354
H   -5.2363239  -0.2881215   0.6682315
H   -6.3489974   0.1831692  -0.2429033
O   -2.4030207  -3.0363856   1.2409146
H   -2.0773645  -3.9263552   1.1076731
H   -1.6176728  -2.5169746   1.4120643
O   -4.4292919  -1.2124946   2.2410892
H   -3.8663429  -1.9499119   2.0062373
H   -4.9068813  -1.5123715   3.0142861
O   -3.3550084   1.8120306  -1.1943603
H   -4.0828454   1.2361162  -0.9610641
H   -3.2049004   1.6437399  -2.1244125
O    0.0338922   1.1832313  -2.8462563
H    0.5829627   0.6546727  -3.4250471
H   -0.7582956   1.3522175  -3.3558968
O    0.6233872   2.0455905  -0.2039896
H    1.2814710   1.4601116   0.1701646
H    0.5769561   1.7954877  -1.1265642
O   -2.6432262  -1.5558683  -4.0144494
H   -3.0167993  -1.8974802  -3.2022944
H   -1.8445150  -2.0667949  -4.1443168
O   -2.1132148   0.6352669   2.4516677
H   -2.9162172   0.1146745   2.4563449
H   -1.4133429  -0.0049321   2.3244835
O    2.5369323   0.1049950   0.8789884
H    2.6716386  -0.4400983   0.1040182
H    3.4201650   0.2960438   1.1940307
O   -0.0425565  -3.0188337  -4.2850434
H    0.0555819  -3.3309357  -3.3857034
H    0.0153144  -3.8097025  -4.8207940
O   -3.6308468  -2.1051865  -1.3008742
H   -4.3167608  -1.5002084  -1.0191390
H   -3.3014310  -2.4890650  -0.4884865
O   -1.0172867  -0.8126178  -1.0031257
H   -1.9273244  -1.0095552  -1.2242553
H   -0.7407035  -0.1810739  -1.6668314
O    1.7166636  -0.6880115  -4.2489589
H    1.1978693  -1.4690972  -4.4402933
H    2.2999872  -0.5973605  -5.0021968
O   -0.0604985  -1.2508081   1.5927930
H   -0.2883715  -1.0076569   0.6956851
H    0.8446411  -0.9583122   1.6977688
O    0.1788235  -3.4843977  -1.4176508
H   -0.1877805  -4.1572112  -0.8442620
H   -0.2989326  -2.6875966  -1.1880676
O   -2.6811732   1.2853548  -3.9462713
H   -3.0717087   1.6728696  -4.7293202
H   -2.7335788   0.3413499  -4.0944597
O    2.5099840  -1.5357618  -1.4598043
H    2.3864392  -1.2114980  -2.3516792
H    1.8931866  -2.2633076  -1.3817707
O   -1.7037432   2.1944440   0.5692694
H   -0.7821183   2.1249549   0.2562766
H   -2.3372240   2.0516028  -0.1590739
H   -1.8731339   1.5838257   1.3113190
58
   Energy =    -1087.014910      kJ/mol
O    3.3086268  -0.0432023   1.1722085
H    3.5317991  -0.2939802   2.0683981
H    3.9789726  -0.4615618   0.6323353
O    3.6323436  -0.9651872   3.9061650
H    4.2135401  -0.7157713   4.6243946
H    3.6436295  -1.9221138   3.9100670
O    0.9978451   1.4580529   0.5398743
H    0.9202637   1.4423989  -0.4138486
H    1.8513250   1.0631857   0.7173659
O    0.4348544  -3.5088484   2.6589991
H   -0.4658350  -3.8060530   2.5314091
H    0.6632323  -3.0762787   1.8364554
O    1.7762779  -3.6673503  -3.5194362
H    1.9325865  -4.2013469  -2.7408051
H    2.2892141  -4.0909417  -4.2074174
O   -2.3169259  -4.0248539   1.6702479
H   -3.0963896  -4.5552753   1.8343844
H   -1.9767153  -4.3503050   0.8370675
O    1.3759983  -2.1571914   0.3551091
H    1.9523367  -1.4239445   0.5696651
H    0.7565590  -1.7973606  -0.2794522
O    4.8562291  -1.6557305  -0.6802234
H    5.7766972  -1.6232408  -0.9400968
H    4.7607567  -2.5009522  -0.2416616
O   -1.0910454  -3.2280201  -3.3829296
H   -0.1920548  -3.4151191  -3.6524868
H   -1.6098098  -3.3497388  -4.1778631
O    2.7740591  -0.9558460  -2.6908432
H    3.4551736  -1.1675603  -2.0527904
H    2.4448315  -1.8063049  -2.9809813
O    2.0378634  -5.0908854  -0.9976945
H    2.1552492  -6.0342214  -0.8872908
H    2.6544987  -4.6987482  -0.3797620
O    3.1559932  -3.8314190   3.5266742
H    2.2227090  -3.8230296   3.3151052
H    3.2400222  -4.4923682   4.2136506
O   -0.7118042  -1.1191044  -1.4572001
H   -0.3176277  -0.3487352  -1.8658656
H   -0.8752437  -1.7190470  -2.1846668
O   -2.1050265  -1.1660963   0.9956834
H   -2.2442572  -2.0757781   1.2582574
H   -1.7468583  -1.2244401   0.1101537
O    0.8948682   1.1452427  -2.3447763
H    0.9181867   1.8087118  -3.0340632
H    1.6057364   0.5441578  -2.5666201
O    4.2842780  -4.1287282   0.7955323
H    3.9448923  -4.0094528   1.6823479
H    4.9954038  -4.7615108   0.8942117
O   -0.9142597  -4.6141615  -0.7277175
H   -1.1026898  -4.2327037  -1.5849428
H    0.0384774  -4.7024207  -0.7089135
O    0.6629109  -0.8380123   3.8633751
H    0.5473291  -1.7451606   3.5812864
H    1.6101208  -0.7330891   3.9507581
O   -0.5708414   0.3998477   2.1061567
H   -1.1919761  -0.2099775   1.6651458
H   -0.0675614  -0.0534664   2.8085819
H    0.0251493   0.8261114   1.4617345
58
   Energy =    -1087.000028      kJ/mol
O    0.1966810  -4.2800819   2.1927904
H   -0.1914179  -3.4180932   2.3418075
H   -0.3824107  -4.8865622   2.6539690
O    1.1709363  -4.0182023  -0.5856311
H    2.1275239  -4.0388422  -0.5665190
H    0.9090795  -4.2107982   0.3144739
O    3.1943635  -1.3391492  -2.1186220
H    2.4664960  -1.4837562  -2.7228975
H    3.4997878  -2.2185083  -1.8965977
O   -0.8950067  -2.7245053  -2.0384156
H   -1.5297809  -3.3810890  -2.3244416
H   -0.2269722  -3.2250028  -1.5703522
O    1.0387664   1.4672309  -2.2774838
H    0.9339045   0.6739647  -2.8024448
H    1.9846531   1.5540627  -2.1608225
O    0.7628905   2.1395467   1.7064377
H    0.6125893   1.7614300   2.5726296
H    1.7077003   2.0655638   1.5733505
O    3.4740671   1.6163151   1.0261073
H    3.7599198   1.6955700   0.1162402
H    4.2255442   1.2367677   1.4811646
O    4.1085555  -3.7813413  -0.8497380
H    4.5837298  -4.5100664  -1.2485117
H    4.6724277  -3.4912040  -0.1329955
O   -1.6801678  -0.6160194  -0.1670972
H   -1.3879275  -0.9577059   0.6777088
H   -1.4637075  -1.3069648  -0.7928692
O    0.4393932   0.7477669   4.2511892
H    1.3286470   0.4179457   4.3788483
H    0.1813712   1.0800553   5.1107590
O    5.5901868  -2.7369085   1.5965169
H    4.7541173  -2.9026338   2.0316883
H    6.2126236  -3.3061132   2.0486559
O    0.7728673  -1.0544135  -3.7132616
H    0.1305044  -1.6113971  -3.2739547
H    0.5400428  -1.1052326  -4.6401173
O    1.9336807  -0.8623202   0.5470279
H    2.4182757  -0.0595802   0.7384111
H    2.2008803  -1.0974907  -0.3413135
O    5.5125124   0.1577839   2.4676875
H    6.3586703   0.4736782   2.7840398
H    5.6906668  -0.7272001   2.1500154
O   -0.2926441  -1.3732260   2.3063125
H    0.4539936  -1.1529173   1.7496730
H   -0.2356526  -0.7588693   3.0378650
O    2.8644315  -2.9096834   2.4541447
H    2.5546968  -2.3015716   1.7832380
H    2.1365294  -3.5179681   2.5806336
O    3.9669320   1.4110843  -1.8437424
H    4.6420647   1.7394816  -2.4372088
H    3.9386952   0.4691790  -2.0106802
O    3.0452424  -0.4215052   4.1512267
H    2.9460388  -1.2893550   3.7602707
H    3.8613528  -0.0843483   3.7822549
O   -0.4601367   1.5334330  -0.3321743
H    0.1455577   1.5251389  -1.0971915
H   -0.9395337   0.6874597  -0.2503617
H    0.0130207   1.7539574   0.4922507
58
   Energy =    -1086.897187      kJ/mol
O    0.4480886   4.1051848  -2.1786843
H    0.7162945   3.3920099  -2.7577340
H    1.2148088   4.2696514  -1.6301023
O    2.5838083   4.4609377  -0.2348094
H    2.8120744   3.5791810   0.0588757
H    3.4231457   4.9156156  -0.3028680
O   -2.0138736   5.4478041  -1.7492427
H   -1.1600100   5.1187847  -2.0294469
H   -2.6452245   4.9401525  -2.2586906
O    0.2126467   2.2548218   2.2417540
H   -0.2514995   2.2351167   1.4050752
H    1.0918300   1.9380047   2.0355628
O   -2.9076384  -0.7748896  -2.4043222
H   -2.1897844  -1.1404958  -1.8877286
H   -2.5042421  -0.0690743  -2.9092454
O   -2.3972709   1.8605697   3.4560860
H   -2.4615896   1.7503071   4.4045355
H   -1.4617771   1.9769383   3.2912802
O   -1.1097791   2.4146743  -0.3212742
H   -0.7628393   3.0564205  -0.9406657
H   -2.0546289   2.4215812  -0.4731373
O    0.9288426   1.6140485  -3.6567695
H    1.0163083   1.0678782  -2.8758092
H    1.6538044   1.3442869  -4.2202500
O   -4.9047361  -0.2066331  -0.4345718
H   -5.7090779  -0.7203414  -0.5052080
H   -4.3543556  -0.5235763  -1.1504486
O   -1.9501499   1.4479898  -4.2069140
H   -2.0820139   1.0492238  -5.0668262
H   -0.9999823   1.5227048  -4.1205980
O   -0.9664420  -1.8992680  -0.4055732
H   -0.9581798  -2.8301074  -0.1834899
H   -1.4777231  -1.4908518   0.2927385
O    2.7922076   1.6902722   0.6597237
H    3.5496548   1.1534579   0.8920069
H    2.2768510   1.1365937   0.0734652
O   -4.0164996   2.5259707  -0.6227405
H   -4.1041944   2.8377309  -1.5232772
H   -4.4037205   1.6508715  -0.6333486
O   -3.5135447   3.9656510   1.7588821
H   -3.1860416   3.3241231   2.3889891
H   -3.8237475   3.4404459   1.0214642
O   -3.6818279   3.6032543  -3.2911926
H   -3.1575594   2.9229459  -3.7132995
H   -4.3284349   3.8517263  -3.9515049
O    0.8040315   0.3482614  -1.0290878
H    0.4104381  -0.5045232  -0.8455289
H    0.1270114   0.9810511  -0.7901899
O   -2.5694357  -0.3350247   1.3853031
H   -3.4203645  -0.2607095   0.9537377
H   -2.5963656   0.3199517   2.0825347
O    0.3165787   5.1555122   1.5471467
H    0.3022909   4.2760815   1.9243055
H    1.0671532   5.1494586   0.9534696
O   -1.9661294   5.5744641   0.7130053
H   -1.0535066   5.4352109   1.0290968
H   -2.0153546   5.5266203  -0.2603772
H   -2.5856063   4.9467228   1.1305873
58
   Energy =    -1086.852965      kJ/mol
O    2.9563591   0.5158654   2.9465820
H    3.2015991   0.8085545   2.0690619
H    3.0629751  -0.4348235   2.9206009
O    0.1802586  -1.9980771   3.2878355
H   -0.2079991  -2.5261144   2.5904950
H    1.1145388  -2.2020663   3.2509572
O   -3.0363580  -1.5169950  -0.0483578
H   -3.8978016  -1.7793546  -0.3722923
H   -3.2220499  -0.8542664   0.6165937
O    0.4178718   3.6340240   3.6194488
H    0.6347287   3.5670600   2.6897499
H   -0.5344312   3.7270435   3.6372702
O   -0.8616910  -3.2156898   0.8532305
H   -1.0745701  -4.1414393   0.7369481
H   -1.6411324  -2.7506418   0.5498284
O   -0.3376039  -0.0131108   5.2551995
H   -0.2908333  -0.7752883   4.6783554
H   -1.2317711   0.3116662   5.1511029
O    1.9529274  -2.5603381   0.2158770
H    2.0415165  -1.8795004  -0.4508037
H    1.0126172  -2.7331322   0.2584234
O   -0.2809181   0.5033456   1.7696803
H   -0.0327495  -0.2902184   2.2435155
H   -1.2261619   0.5750641   1.9009122
O    3.6206425   1.3665229   0.2442471
H    4.4834976   1.6555462  -0.0520600
H    3.2921163   0.8213011  -0.4703541
O   -2.9719614   1.1820159   4.8704752
H   -3.5875951   1.1793967   5.6031685
H   -2.8452376   2.1085742   4.6672952
O    3.0699954  -2.3561498   2.8170869
H    3.7439942  -3.0019774   3.0279984
H    2.8472160  -2.5320512   1.9031507
O   -2.5027090   3.8385989   3.7262559
H   -2.8011206   4.6782389   4.0752636
H   -2.8566144   3.8091004   2.8375872
O   -3.2087093   0.5996123   1.9425490
H   -3.3027506   0.6639616   2.8927419
H   -3.3974305   1.4816554   1.6228062
O   -3.4743587   3.3785958   1.0479244
H   -4.2105372   3.8032632   0.6079812
H   -2.7949304   3.3207993   0.3764425
O    2.2466221  -0.2796584  -1.7167129
H    1.3029452  -0.1205284  -1.7183601
H    2.4634784  -0.4441772  -2.6341867
O    1.1387952   2.8320814   0.9068653
H    2.0151163   2.5717834   0.6237442
H    0.7273168   2.0167428   1.1928017
O   -0.5979701   0.0145140  -1.1538406
H   -1.3744916  -0.5426278  -1.2034241
H   -0.4408472   0.1236565  -0.2161564
O   -1.3541235   3.0054384  -0.8305098
H   -1.2513674   2.1151952  -1.1663066
H   -0.5258257   3.1920886  -0.3889946
O    1.4236974   1.5610857   4.5285257
H    0.7335256   0.9326955   4.8130854
H    2.0382495   1.1486541   3.8925922
H    1.0317733   2.3772040   4.1644762
58
   Energy =    -1086.741327      kJ/mol
O   -3.3030373   0.8355858  -0.3063879
H   -3.2004591   0.4917938   0.5808190
H   -4.2492638   0.9179455  -0.4235353
O   -1.2200833  -0.0590186  -2.1449397
H   -1.6351735  -0.6277589  -2.7930800
H   -1.9392994   0.2286373  -1.5829489
O    0.8842388  -1.2206587  -0.4378628
H    1.6779962  -0.9722125  -0.9112285
H    0.1682539  -0.9552859  -1.0147459
O    1.0911046   1.5785091  -2.8696873
H    0.2763869   1.0994508  -2.7193899
H    1.0000484   1.9348485  -3.7531930
O    3.8295392   0.9590209   0.8872693
H    3.7082467   0.5609349   0.0254880
H    3.8267697   0.2199017   1.4951727
O    1.7640723   3.4163829   3.3556170
H    1.8306648   2.5471398   3.7503739
H    0.8335033   3.6332290   3.4091943
O    1.8092184   0.6602849   4.0613319
H    2.4875961   0.0204675   3.8461838
H    1.2236071   0.1966073   4.6595908
O    1.3115882  -2.5921694   2.0984726
H    0.4790043  -2.6064320   2.5701205
H    1.0850115  -2.2827635   1.2216703
O    1.2410070   3.5859460  -0.7160305
H    0.3499263   3.5437279  -0.3695567
H    1.2424136   2.9708771  -1.4492014
O   -1.1040859   3.8324094   3.4817537
H   -1.3409488   3.6722663   2.5684622
H   -1.5281978   3.1248656   3.9668951
O   -1.2533790  -2.4350546   3.6201834
H   -1.8317017  -3.1967728   3.6545275
H   -1.7645951  -1.7664122   3.1647422
O    3.2529370  -0.0467538  -1.7653178
H    3.9186347  -0.3258496  -2.3936516
H    2.6912521   0.5493997  -2.2602544
O    0.3280409   0.8436116   1.5435182
H    0.8717916   0.7413784   2.3243733
H    0.6456485   0.1716069   0.9407029
O   -0.2880420  -0.5818307   5.6749928
H   -0.1218369  -0.9734815   6.5322191
H   -0.5943772  -1.3096510   5.1343565
O   -1.3254331   2.9756710   0.5808719
H   -2.0868652   2.5311084   0.2088015
H   -0.7700832   2.2676418   0.9066514
O   -2.3692183   0.0498978   2.3954464
H   -2.5422598   0.5472933   3.1945119
H   -1.4822180   0.3045752   2.1420274
O    3.6837675  -1.1958358   2.8060801
H    2.9702955  -1.7935300   2.5834353
H    4.3888848  -1.7670778   3.1099608
O   -2.2626137   1.5209695   4.9701175
H   -1.6242807   0.9323124   5.3724420
H   -2.8332323   1.7848804   5.6916414
O    2.8093398   3.1714088   1.1456829
H    2.1831511   3.3398736   0.4165102
H    2.3784591   3.2777826   2.0147122
H    3.2240465   2.2922008   1.0608460
58
   Energy =    -1086.720701      kJ/mol
O    1.9708436  -1.9619643  -1.1584177
H    1.2954532  -1.5222624  -1.6745196
H    2.7411103  -1.4004838  -1.2437416
O   -1.9536111   1.6206375   3.1189424
H   -2.5706598   1.2953736   2.4637283
H   -1.4971270   2.3394661   2.6821828
O   -2.6312462   3.2367521  -0.5388045
H   -3.1119382   4.0462843  -0.7103970
H   -1.9751597   3.4813442   0.1135578
O    3.9353097  -0.9893292   2.0452231
H    4.2157952  -0.6497549   1.1955947
H    3.5279577  -0.2403905   2.4799718
O   -3.5929813   0.7933019   0.7106534
H   -3.4838743   1.6202765   0.2415478
H   -4.5301447   0.6077807   0.6544580
O   -0.0644473  -1.8858429   2.4525172
H   -0.1040032  -1.2747087   3.1879093
H   -0.6002804  -1.4777028   1.7726968
O   -0.3055700   2.1832603  -2.1717919
H    0.2805978   2.9396613  -2.1825673
H   -1.1054500   2.5058690  -1.7571031
O    1.0130837   0.9771609   0.7350259
H    1.5427412   1.2299188  -0.0209025
H    0.3152005   0.4348173   0.3680469
O    3.2184423   2.2750746  -0.7791689
H    3.4380501   2.6808977   0.0592411
H    2.8071623   2.9761714  -1.2843058
O   -1.2385783  -0.7491989   0.1184562
H   -1.1098061  -0.8455255  -0.8249367
H   -2.0764478  -0.2941575   0.2006955
O   -0.1402178  -0.6192205  -2.5896278
H   -0.4396062  -0.8839012  -3.4592035
H   -0.1807105   0.3368303  -2.6029840
O    3.6476261   3.4249849   1.9077967
H    3.2523173   2.7574774   2.4681678
H    4.4968731   3.6040584   2.3109882
O   -0.1072751   0.0670198   4.6440173
H   -0.7919869   0.6193110   4.2671946
H   -0.4153697  -0.1261710   5.5292327
O    2.2932573   1.1906724   3.2251362
H    1.7793617   1.0718990   2.4266029
H    1.7086520   0.9124768   3.9299022
O    1.5825132   4.4410354  -1.9320360
H    1.6053744   4.9503177  -1.1221223
H    1.7745636   5.0772575  -2.6206501
O    4.3461253  -0.3217892  -0.7917231
H    5.1628245  -0.4014050  -1.2841812
H    4.0859532   0.5921369  -0.9053052
O   -0.4305451   3.4981130   1.3338159
H    0.2130683   4.2037687   1.2732922
H    0.0600090   2.7067507   1.1125614
O    1.7997016   5.4108526   0.8297700
H    2.4730564   4.8991201   1.2776254
H    1.8572664   6.2805511   1.2249436
O    2.0253735  -2.4154525   1.2721763
H    2.7693522  -1.8928441   1.6265233
H    1.1945121  -2.2133534   1.7422943
H    1.9284541  -2.2868701   0.3097529
