52
   Energy =    -1013.1192502395  kJ/mol
O   -1.7363166  -0.4510587  -4.1359503
H   -1.7448967   0.4078690  -4.5578754
H   -0.9008110  -0.8381136  -4.3966611
O   -1.8492807   2.2479616  -4.7803344
H   -1.1388564   2.6421182  -4.2745784
H   -1.7897060   2.6622901  -5.6409353
O    0.8811368  -1.3875040  -4.0688905
H    1.3001176  -0.6505968  -3.6247350
H    1.5466164  -1.7119909  -4.6752701
O   -1.4740855  -0.4564721   0.9521256
H   -2.1183067  -1.1396264   1.1368700
H   -1.8751397   0.3471846   1.2824932
O   -2.1617707   2.8416916  -1.1596210
H   -1.5078408   3.4877041  -1.4258816
H   -1.7707219   1.9976941  -1.3845663
O   -3.0232624   1.8795512   1.2448847
H   -2.7179823   2.4589773   0.5470876
H   -3.2202572   2.4661863   1.9748871
O   -5.0246387   0.1358765   0.2263969
H   -4.6413355  -0.7060778   0.4714333
H   -4.4265956   0.7873226   0.5922026
O    1.0869641  -1.0373615   0.0998153
H    0.3385064  -0.8025733   0.6480278
H    1.7247611  -1.4070513   0.7100576
O   -4.1452240   2.5020647  -3.0745632
H   -3.5744609   2.7854159  -2.3605655
H   -3.5604807   2.4080378  -3.8262849
O   -0.1951111  -2.7604681  -1.7754796
H    0.1768365  -2.4555698  -2.6028509
H    0.2830018  -2.2744249  -1.1038984
O   -2.8010288  -3.3120596  -1.5150144
H   -1.8630640  -3.1467969  -1.6086174
H   -2.9004084  -4.2448180  -1.7045843
O    1.3569581   0.7291464  -2.3441553
H    0.5737951   0.4657663  -1.8613118
H    2.0738412   0.6113016  -1.7212247
O    0.1197503   3.1480132  -3.0170523
H    0.6943644   2.4139977  -2.8005088
H    0.7164248   3.8610408  -3.2438177
O   -4.1014880  -1.6624420  -3.4108564
H   -3.3341651  -1.3358382  -3.8803206
H   -3.7467321  -2.2797008  -2.7713323
O   -1.1795979   0.3803971  -1.6053483
H   -1.5267180  -0.1064211  -2.3525878
H   -1.4078202  -0.1532038  -0.8444042
O   -3.5984170  -2.2350549   0.8727651
H   -3.3861645  -2.7613501   0.1021722
H   -3.9333416  -2.8661251   1.5094968
O   -5.2253946   0.3278663  -2.3075706
H   -4.8126145  -0.4431037  -2.7404718
H   -5.1744151   0.2581062  -1.3356033
H   -4.8339711   1.1638291  -2.6240188
52
   Energy =    -1011.7659854486  kJ/mol
O    1.0904236   2.8550512   2.6877918
H    0.8754780   1.9398384   2.5088083
H    1.4438493   2.8490176   3.5771203
O   -1.4985002   3.5743597   2.3899760
H   -1.7244717   4.4924412   2.5380113
H   -0.5690172   3.5174545   2.6105989
O    1.7163229   1.8410427   5.2225364
H    1.9258399   2.1862689   6.0901612
H    0.8923446   1.3698011   5.3443655
O    0.7333415  -2.2900274   1.8181602
H    0.8941137  -2.5234941   2.7322154
H    1.5681130  -2.4514396   1.3788950
O   -2.3791865   0.2438537   1.0368366
H   -2.8875972   0.3109282   1.8448408
H   -2.4483613  -0.6769779   0.7855691
O   -1.3909944  -2.1949930   0.1055405
H   -1.7735414  -2.9825080  -0.2808908
H   -0.7910291  -2.5233289   0.7749346
O    0.6528647  -0.8073694  -1.3795545
H   -0.0988707  -1.2491774  -0.9851552
H    1.4142796  -1.2166611  -0.9689708
O    1.0686860  -2.0931399   4.6011458
H    1.1191774  -2.7182119   5.3240475
H    0.4005435  -1.4645347   4.8737120
O   -1.5566987   2.5682513  -0.2643628
H   -1.5009325   3.0751776   0.5454317
H   -2.0534297   1.7863055  -0.0242163
O    3.1723730  -0.2269635   3.9144567
H    2.8372987   0.5230398   4.4054470
H    2.5964061  -0.9508792   4.1595269
O    3.9061907   0.1631596   1.3720581
H    3.6361357   0.0353310   2.2812233
H    4.8543450   0.2845107   1.4181945
O   -0.4282595   0.2274439   4.7341685
H   -0.3206765   0.3078677   3.7866406
H   -1.3413778   0.4658124   4.8930607
O   -2.8442664   1.3832742   3.5794310
H   -3.6818624   1.6241618   3.9747252
H   -2.4770881   2.2117318   3.2717148
O    2.6233665   2.4808416   0.3636123
H    3.1041333   1.7135454   0.6734042
H    2.2541152   2.8689204   1.1566442
O    0.1258679   0.3793798   2.0968443
H   -0.7135799   0.3762738   1.6373129
H    0.4957584  -0.4866907   1.9266853
O    2.8056541  -1.9621365   0.0645222
H    3.4294917  -2.5350064  -0.3810089
H    3.3453425  -1.2692773   0.4446980
O    0.6951388   1.7389862  -1.1251660
H    0.6783109   0.7679408  -1.2198940
H   -0.1595339   2.0781928  -0.7985791
H    1.4322874   2.0267692  -0.5542206
52
   Energy =    -1010.0817711955  kJ/mol
O   -0.8018261   0.0877772  -0.5428060
H   -0.2423005  -0.2440790   0.1590870
H   -0.1923605   0.3432992  -1.2349847
O   -2.2723505   1.5777779   1.2370224
H   -1.8207793   1.2626700   0.4543080
H   -2.6977461   2.3885483   0.9585604
O    1.7431729   0.0964130  -1.8676065
H    2.3667604   0.2445680  -1.1569449
H    2.1161498   0.5630361  -2.6152712
O    1.0741383  -3.3106043   2.1299196
H    1.9938452  -3.2911845   1.8660761
H    0.6712916  -3.9552265   1.5485179
O   -2.0397090  -0.9350263   4.6233107
H   -1.5753059  -1.7712014   4.5918117
H   -2.3868891  -0.8867840   5.5138105
O   -0.7213198  -3.3985151   4.2019408
H   -0.5098582  -3.9629617   4.9452680
H    0.0838093  -3.3703309   3.6853907
O   -2.5228945  -4.4387487   2.2184351
H   -2.0233277  -4.1139922   2.9673126
H   -1.8648554  -4.8229903   1.6394755
O    3.4024850  -2.8540987   0.5477752
H    3.5885452  -1.9161204   0.5855858
H    4.2644870  -3.2686464   0.5168891
O   -3.7775830  -0.4803741   2.4180105
H   -3.3469244   0.2552211   1.9829424
H   -3.2559015  -0.6319737   3.2058666
O    1.8049679  -2.7616191  -1.8759737
H    2.3664743  -2.8965786  -1.1128566
H    1.7665900  -1.8111216  -1.9805348
O   -0.5254893  -4.0055003  -1.7732651
H    0.3129787  -3.5549470  -1.8723825
H   -0.6489530  -4.4677141  -2.6020995
O    3.1687524  -0.0945506   0.5200831
H    3.7335484   0.5559287   0.9368965
H    2.3838549  -0.1166041   1.0671671
O   -0.3800823   0.9601822   3.3075510
H   -1.0144033   1.4015623   2.7430408
H   -0.9147299   0.4673258   3.9297213
O   -2.4506961  -2.0279360  -1.1804395
H   -1.8533117  -2.7270390  -1.4454643
H   -1.8839754  -1.2708940  -1.0335848
O    0.7824013  -0.6180595   1.5263749
H    0.4048372  -0.1359597   2.2618179
H    0.7442473  -1.5355077   1.7959751
O   -0.3330155  -5.1800095   0.6376312
H   -0.4145337  -4.9080111  -0.2762741
H   -0.0577241  -6.0954181   0.5918819
O   -3.6951500  -2.5499930   0.9557646
H   -3.2309672  -2.3587270   0.1190226
H   -3.2690318  -3.2835807   1.4379036
H   -3.7642066  -1.7521200   1.5132729
52
   Energy =    -1009.7372703304  kJ/mol
O    2.0718003   1.8483534  -1.0236943
H    1.2881111   1.3032744  -1.0913056
H    1.9163063   2.3979287  -0.2558143
O   -2.1259431  -2.4892034  -0.0784051
H   -2.2153348  -1.6262742   0.3255919
H   -2.8853634  -2.9804118   0.2343989
O    0.4855712  -3.2401841   0.4978824
H   -0.4584531  -3.1373092   0.3791974
H    0.5876583  -4.1214867   0.8566793
O   -0.0245366   0.9485573   2.4742230
H   -0.1126607   0.9448773   3.4271511
H    0.6181423   0.2637983   2.2900488
O   -1.0238625   3.7728131  -1.0423285
H   -0.4646319   3.6468180  -0.2760141
H   -0.4276883   3.7062603  -1.7879814
O   -0.4168589   1.1437988  -4.5082322
H    0.0814225   1.7937998  -4.0131912
H    0.0419307   0.3188487  -4.3506863
O    3.4431227  -0.4126240  -0.3418482
H    3.2044929   0.4777036  -0.5991882
H    4.3992297  -0.4026663  -0.3017055
O    0.8956539   3.2039713  -3.0789803
H    1.5693190   2.8597040  -2.4928860
H    1.3528545   3.8503243  -3.6166108
O   -2.3681926  -1.9257243  -2.8741542
H   -1.4960790  -2.0593019  -3.2448647
H   -2.2728084  -2.1513803  -1.9490421
O    1.6807996  -0.9882200   1.8411241
H    1.2649461  -1.7746776   1.4884180
H    2.3638580  -0.7727768   1.2064063
O   -0.0154093   0.2215004  -1.4450894
H    0.4318451  -0.6216166  -1.5155763
H   -0.6071253   0.1176760  -0.7001438
O    0.8029904   3.1776474   1.0868044
H    0.5335678   2.4874544   1.6925241
H    1.1015101   3.8898615   1.6520374
O    0.2056157  -1.6687982  -4.0779722
H    0.8692859  -1.9108270  -3.4323599
H    0.4388954  -2.1678434  -4.8605230
O    1.6089918  -2.0152387  -1.7513537
H    1.3484122  -2.6401530  -1.0750167
H    2.4038409  -1.6076087  -1.4079821
O   -1.8887322   0.0924902   0.6234644
H   -2.4304149   0.8095812   0.2945090
H   -1.4537865   0.4548039   1.3950876
O   -2.9198274   1.9829344  -1.1346956
H   -3.7450186   2.4670129  -1.1587503
H   -2.2445006   2.6607411  -1.1156439
O   -2.5709835   0.5772183  -3.3156673
H   -2.6815116   1.0948480  -2.4958937
H   -1.7716152   0.8518434  -3.8032910
H   -2.5621679  -0.3809908  -3.1314306
52
   Energy =    -1008.4610924090  kJ/mol
O   -0.5777689   1.9018905   0.9761245
H   -1.1319841   2.6640951   1.1426803
H    0.2994986   2.2648424   0.8556298
O    3.0792617  -2.6134236   4.0760811
H    2.8229922  -1.6964855   3.9791193
H    3.2322666  -2.7218455   5.0145295
O    5.0551656  -2.8193164   2.1511689
H    5.8375727  -3.2913161   2.4356096
H    4.4826760  -2.8196710   2.9180502
O    3.8879884   1.6554980   2.0841968
H    4.4990361   2.2412721   2.5306726
H    4.4475232   1.0229850   1.6339753
O    1.9717014   0.4065791  -1.3767807
H    1.0568989   0.3526869  -1.6526130
H    2.0515758   1.2731024  -0.9785235
O   -1.1778104  -2.4731899   0.0142658
H   -0.9323681  -1.6315636  -0.3694977
H   -0.3906703  -3.0116936  -0.0649525
O    4.2399647  -1.1393197  -1.6154156
H    4.7493095  -1.1004433  -2.4246793
H    3.4753805  -0.5897814  -1.7865002
O   -0.8173255   0.1262161  -1.1708066
H   -1.5574153   0.2611192  -1.7623466
H   -0.9355025   0.7831136  -0.4849705
O    0.6826203  -3.9224269   3.2117184
H    1.4887607  -3.5230979   3.5381006
H    0.9101747  -4.2439663   2.3395472
O    5.3005392  -0.2421847   0.8943093
H    5.2853742  -1.0651282   1.3825564
H    5.0237532  -0.4825375   0.0103006
O    1.6317611  -1.3012344   0.8148681
H    2.2166224  -2.0313464   0.6130635
H    1.7557418  -0.6873974   0.0912078
O    2.0403194   2.6333425   0.3376390
H    2.2705037   3.5225781   0.0690753
H    2.7195739   2.3890543   0.9659605
O    0.9111733  -4.4456298   0.4145225
H    0.7101287  -5.3180775   0.0764880
H    1.7950265  -4.2628307   0.0963413
O    3.3713648  -3.3145284  -0.0173625
H    4.0521398  -3.3367229   0.6548756
H    3.7533691  -2.8009862  -0.7288388
O    2.1796102  -0.2582020   3.2048249
H    2.0659274  -0.5844589   2.3123654
H    2.7844683   0.4780668   3.1159083
O   -0.5599355   0.1316432   3.2600333
H    0.3806456   0.1159708   3.4358539
H   -0.6553460   0.7279248   2.5176073
O   -1.1475783  -2.2532837   2.5501438
H   -0.9300315  -1.3420869   2.8232360
H   -1.2455569  -2.3192415   1.5815183
H   -0.4881835  -2.8904187   2.8839746
52
   Energy =    -1008.4296821255  kJ/mol
O    0.6981949   0.4805860   1.3167002
H    0.2617523   0.7903324   2.1100641
H    1.6271880   0.6497526   1.4722820
O   -0.5889080   1.5510779  -0.8993512
H   -0.0273509   1.2740597  -0.1756346
H   -0.1337904   2.3004707  -1.2829259
O   -0.6804648   1.1872168   3.5980722
H   -1.5793434   1.4481417   3.3986060
H   -0.3566671   1.8708263   4.1843182
O   -4.4790772  -2.5899831   1.7499274
H   -4.2111727  -3.4795841   1.9794675
H   -3.6677765  -2.1550722   1.4882120
O   -4.2526540  -0.2973294  -1.9202272
H   -4.8349563   0.0005256  -2.6188385
H   -4.6446859  -1.1145871  -1.6132222
O   -5.1224527  -2.7360525  -0.8839823
H   -5.9620834  -3.1167923  -1.1407095
H   -5.1629939  -2.6874371   0.0709230
O   -2.7216334  -4.3315322  -0.8988207
H   -3.5444511  -3.8583786  -1.0210829
H   -2.7278042  -4.5894269   0.0227559
O   -4.3202885  -0.9750039   4.0007707
H   -4.6205561  -1.5750265   3.3183753
H   -5.0124731  -0.9970910   4.6612584
O   -1.4817343  -0.6369094  -2.4681600
H   -2.4277181  -0.5334716  -2.3668352
H   -1.1077394   0.1166344  -2.0119244
O   -1.5496065  -1.4322874   3.9070291
H   -2.4492003  -1.3202823   4.2136840
H   -1.1236672  -0.5980188   4.1030465
O   -0.5197438  -3.7259675   2.9409537
H    0.0881501  -4.2206586   3.4901322
H   -0.8039577  -2.9979250   3.4932470
O   -3.2418853   1.5154081   3.0075265
H   -3.3963438   1.5309730   2.0632005
H   -3.7459937   0.7646700   3.3207647
O   -3.0989425   1.1098836   0.2302961
H   -3.6798428   0.8286218  -0.4763141
H   -2.3556433   1.5142373  -0.2167561
O    0.6998338  -2.3538146   0.7306819
H    0.3303362  -2.8522579   1.4592950
H    0.5674393  -1.4380170   0.9748904
O   -2.1967424  -1.3345916   1.1602116
H   -2.4338008  -0.4549312   0.8672062
H   -1.8840096  -1.2128233   2.0564381
O   -2.8261156  -4.8645773   1.8837142
H   -2.0130393  -4.5828551   2.3025110
H   -2.9383062  -5.7726747   2.1641134
O   -0.7262476  -2.7992943  -1.3516510
H   -1.4881579  -3.3799171  -1.1657601
H   -1.0089023  -1.9703160  -1.7818683
H   -0.2107261  -2.6209355  -0.5425704
52
   Energy =    -1008.2809871145  kJ/mol
O    3.3241636  -4.2828828  -1.7853133
H    4.0554435  -4.6732486  -2.2635343
H    2.7013833  -4.0278102  -2.4657058
O    2.6441018  -4.0918867   2.3704784
H    3.2097837  -4.4391259   3.0598840
H    1.8438877  -3.8305119   2.8256617
O    1.3025492  -3.4424175  -3.5136724
H    1.3701508  -3.5628549  -4.4606551
H    1.2097620  -2.4969673  -3.3980629
O    0.8428404  -0.9632322  -2.5615066
H    0.0709944  -0.4009596  -2.6243916
H    1.4926624  -0.4286064  -2.1057019
O    3.1234347  -2.3397410   0.2279076
H    3.4758171  -2.9476049  -0.4218456
H    3.2237669  -2.7963901   1.0629264
O    0.1734829  -3.3652850   3.4061573
H   -0.1017130  -2.5295259   3.0298262
H    0.0560243  -3.2539859   4.3493791
O   -0.1704336   0.9573273   0.3200326
H   -0.3906888   0.3260796   1.0047700
H    0.7561401   0.8010551   0.1386725
O    1.9787982  -5.7976905   0.1951503
H    2.4556137  -5.3679716  -0.5146665
H    2.2132518  -5.2993730   0.9778140
O   -1.1560038  -4.3795952  -2.3440140
H   -1.5842239  -3.5603242  -2.0964785
H   -0.3428626  -4.1066170  -2.7684379
O   -2.7330033  -2.0710741  -1.6338157
H   -3.4542529  -2.1008733  -2.2621169
H   -2.3702244  -1.1903703  -1.7265709
O    2.4757441   0.2164157  -0.6168693
H    2.8707979  -0.5505466  -0.2026803
H    3.1809152   0.8626891  -0.6471297
O   -1.4958270   0.3686452  -1.8949809
H   -1.9538889   1.1363154  -2.2366138
H   -1.1121496   0.6655746  -1.0700713
O   -1.7595262  -4.8300594   1.8530778
H   -2.3295437  -4.1025910   1.6046407
H   -1.1346968  -4.4461325   2.4679271
O    0.4062435  -2.6134587  -0.3089810
H    0.3756794  -2.0621749  -1.0906479
H    1.3292612  -2.6205507  -0.0563166
O   -0.7298964  -1.4005556   1.8045427
H   -0.3871614  -1.8366683   1.0246776
H   -1.6744721  -1.5496765   1.7672475
O   -3.1956294  -2.5111564   1.0678171
H   -3.1916930  -2.3684688   0.1215212
H   -4.1089654  -2.3872772   1.3253487
O   -0.5380818  -5.6825234  -0.2186921
H   -1.0095946  -5.3543554   0.5700836
H   -0.7551645  -5.1514312  -1.0079967
H    0.4253844  -5.7155293  -0.0675989
52
   Energy =    -1008.1526181887  kJ/mol
O    1.4427782   0.3748357  -0.0188807
H    2.3886051   0.4513742   0.1052344
H    1.1618160  -0.2447231   0.6542154
O   -0.1656629   2.5480153   0.2317437
H    0.5177581   1.8793302   0.1911579
H    0.2554384   3.2961178   0.6546710
O    0.6197043  -1.4204342   1.7724814
H    0.4588261  -2.1946436   1.2334366
H   -0.2277487  -1.2262072   2.1724197
O   -3.8818303  -2.3173749  -1.6345450
H   -3.8230392  -2.7761628  -0.7967452
H   -3.4694587  -2.9104213  -2.2623163
O   -4.0453081   2.0986505  -1.2154579
H   -4.7146040   2.7822127  -1.1902190
H   -4.4414538   1.3937561  -1.7273600
O   -4.9029523  -0.0770050  -2.7420339
H   -5.7854269  -0.1025105  -3.1114108
H   -4.8180266  -0.9030014  -2.2662516
O   -2.7005996  -0.5602732  -4.5391164
H   -2.5540263  -1.4883424  -4.3573055
H   -3.4799229  -0.3363601  -4.0308160
O   -3.0916776  -3.3358277   0.8939615
H   -3.5483454  -3.9859350   1.4275027
H   -2.9172984  -2.6118301   1.4950194
O   -1.4638235   2.7602785  -2.2661955
H   -0.9460873   2.7780134  -1.4615304
H   -2.3600688   2.6000576  -1.9713650
O   -0.4770771  -3.0846317  -0.2253839
H   -0.8804058  -2.2517146  -0.4691593
H   -1.1896707  -3.5916489   0.1631971
O    0.2462680  -3.3255847  -2.7835086
H    0.9266172  -3.9435061  -3.0502468
H    0.1143245  -3.5013264  -1.8520811
O   -2.2181252  -1.1434625   2.4180826
H   -2.4937922  -1.0220484   3.3264424
H   -2.4319920  -0.3148788   1.9896421
O   -2.4097746   1.0423338   0.8067205
H   -3.1202051   1.4697631   0.3287624
H   -1.7043518   1.6889611   0.8168761
O    1.1340766  -0.5631934  -2.6978947
H    1.1577168  -0.3477210  -1.7657659
H    0.8619790  -1.4802872  -2.7253367
O   -1.5803587  -0.7902529  -1.1405214
H   -1.7876912  -0.1393281  -0.4703262
H   -2.4294173  -1.1502616  -1.3961471
O   -2.3328250  -3.2561616  -3.7504756
H   -2.5045868  -3.9342535  -4.4035763
H   -1.4165811  -3.3850319  -3.5060561
O   -0.6966513   0.8438647  -3.7751883
H   -0.9817239   1.5758053  -3.1962391
H   -0.0121754   0.2974771  -3.3449104
H   -1.4558217   0.3012581  -4.0605371
52
   Energy =    -1007.9109897221  kJ/mol
O    0.3614225  -0.5804558  -5.8949526
H    0.4589335   0.3617500  -6.0313018
H    0.4276089  -0.9579128  -6.7718773
O    0.6138488   2.1978185  -5.8397360
H    1.0474269   2.3636261  -5.0028554
H    1.1147705   2.7091359  -6.4749393
O    1.7068261  -1.2672274  -3.5300946
H    2.4103368  -0.6542622  -3.3174974
H    1.5274692  -1.1142870  -4.4576136
O   -0.9265617   0.5886951   0.0550596
H   -1.7041116   0.0443634   0.1774129
H   -1.2573988   1.4865611   0.0703779
O   -0.7362856   4.2246016  -2.6117779
H   -0.5177676   5.1563183  -2.6140718
H    0.1057260   3.7804327  -2.7096641
O   -2.1503280   3.0523324  -0.5200203
H   -1.6578117   3.5439999  -1.1769390
H   -2.4807299   3.7195777   0.0812030
O   -4.0243592   1.3157515  -1.7882627
H   -3.8631514   0.5052269  -1.3056520
H   -3.4661924   1.9648039  -1.3604402
O    1.5632575  -0.4935675   0.1190770
H    0.7538519  -0.0241656   0.3200139
H    1.9605045  -0.6633089   0.9730289
O   -1.9454791   3.0875834  -4.9664639
H   -1.6403972   3.5699638  -4.1982937
H   -1.1438703   2.8090485  -5.4088358
O    0.5390083  -2.7089625  -1.4564141
H    1.0660001  -2.5047908  -2.2287125
H    0.8611470  -2.1119047  -0.7814327
O   -2.0139126  -2.5275400  -2.1986071
H   -1.1094706  -2.6263695  -1.9018433
H   -2.3127146  -3.4223155  -2.3596829
O    3.0465260   0.7144825  -1.9641656
H    2.6276877   0.3680979  -1.1764832
H    3.9704121   0.7963641  -1.7284093
O    1.1787568   2.4382114  -3.2145102
H    0.6201463   1.6955920  -2.9857704
H    2.0232198   2.2361310  -2.8121458
O   -2.1954081  -1.1514118  -4.6976539
H   -1.3252657  -0.9748197  -5.0547515
H   -2.0279178  -1.5713573  -3.8541825
O   -0.3799280   0.3772529  -2.6680177
H    0.2287812  -0.3486879  -2.8034222
H   -0.5830250   0.3489049  -1.7332454
O   -3.2010405  -0.9486887  -0.3314094
H   -2.8855296  -1.6178530  -0.9384707
H   -3.7916088  -1.4181516   0.2573901
O   -3.3439560   1.0690048  -4.2351206
H   -2.8815072   0.2252741  -4.3977408
H   -3.6089949   1.1534777  -3.2998108
H   -2.8040342   1.8299937  -4.5207182
52
   Energy =    -1006.8248901191  kJ/mol
O   -2.0938854  -2.1654086  -4.4510353
H   -2.3895744  -1.3553132  -4.8659626
H   -1.1563854  -2.2031935  -4.6394959
O   -2.9708635   0.4525539  -5.0339040
H   -3.0113235   0.9601109  -5.8442127
H   -2.3478667   0.9274484  -4.4841754
O    0.7373741  -2.0777436  -4.2428372
H    1.0002105  -1.2471599  -3.8467324
H    1.4565832  -2.2999768  -4.8337703
O   -1.3901534  -1.2448647   0.7286034
H   -1.8087766  -2.0244400   1.0931144
H   -1.9839215  -0.5278219   0.9502794
O   -3.5994342   2.1467808  -1.4035802
H   -3.8067170   3.0810547  -1.3994106
H   -2.7611716   2.0890323  -1.8616545
O   -3.4943108   0.6102738   0.9245894
H   -3.5204620   1.1884339   0.1624226
H   -3.7426818   1.1706903   1.6595020
O   -5.0501832  -1.7214707   0.4350982
H   -4.5969243  -0.8989724   0.6192289
H   -4.4322372  -2.4012218   0.7033003
O    1.1081660  -1.2864962  -0.2628020
H    0.3315422  -1.1451809   0.2782494
H    1.8305182  -1.3371439   0.3628923
O   -5.1325830   0.4403989  -3.1805544
H   -4.7216207   1.0304501  -2.5490476
H   -4.5157191   0.4036899  -3.9112955
O   -0.1848458  -3.2769287  -1.8490858
H    0.1851015  -3.0988763  -2.7135438
H    0.3874143  -2.8080891  -1.2419951
O   -2.2987433  -4.8011998  -1.1923681
H   -1.4556599  -4.4181659  -1.4339190
H   -2.1600500  -5.7459689  -1.2558256
O    1.1764911   0.1963910  -2.6200764
H    1.2129975  -0.2130962  -1.7558780
H    1.9748718   0.7216379  -2.6706254
O   -1.5276956   1.2028785  -2.8534329
H   -1.7248973   0.3449454  -2.4780485
H   -0.5726275   1.2600458  -2.8327439
O   -4.0517990  -3.7111093  -3.1756067
H   -3.4148763  -3.3330807  -3.7816390
H   -3.5203333  -4.1553084  -2.5152411
O   -2.3761311  -1.0950053  -1.8966316
H   -2.1470672  -1.7156347  -2.5881517
H   -1.9047182  -1.4100492  -1.1256786
O   -2.9709963  -3.5168388   1.1555799
H   -2.7619938  -4.0954435   0.4225139
H   -3.0900350  -4.1062398   1.9000847
O   -5.4432694  -1.8557806  -2.0868481
H   -4.8934850  -2.5473033  -2.5012380
H   -5.2887503  -1.8093679  -1.1244784
H   -5.3012794  -0.9885025  -2.5109391
52
   Energy =    -1006.7726005563  kJ/mol
O    0.4026220   2.4591521  -1.8297946
H    0.5486901   2.8781667  -2.6776992
H    1.2629389   2.4594710  -1.4106215
O   -1.4629871   3.4616358  -0.0515167
H   -1.7182323   4.3693474  -0.2151036
H   -0.8421038   3.2572872  -0.7505137
O    2.8511467   2.2479768  -0.6011530
H    3.5410575   2.8881091  -0.7746609
H    2.7725606   2.2324513   0.3524897
O    0.5319164  -2.2360746   2.0285961
H    1.4275069  -1.9809871   2.2492754
H    0.6331449  -2.9130135   1.3597480
O   -2.6206652   0.7444664   2.9560721
H   -2.4512188  -0.1935326   3.0414952
H   -3.2231930   0.9456064   3.6718613
O   -2.0093225  -1.9828177   2.8909006
H   -1.0636457  -2.1284218   2.8722988
H   -2.3296556  -2.5733832   3.5724212
O   -2.4615038  -2.7093005   0.1472719
H   -1.6189904  -3.1189639  -0.0481721
H   -2.4191676  -2.5075768   1.0818126
O    3.0595479  -0.9922283   2.0644077
H    3.1643276  -0.9609370   1.1136746
H    3.9012002  -1.3126509   2.3881389
O   -3.3742249   1.3953818   0.2839111
H   -3.1995272   1.1700467   1.1974515
H   -2.8011392   2.1410985   0.1069063
O    2.5256136  -0.5182586  -0.6015570
H    2.9765372   0.2824928  -0.8686083
H    1.6745217  -0.2192009  -0.2820910
O    1.2240502  -2.1564536  -2.2817428
H    1.6460423  -2.4955929  -3.0708933
H    1.9026391  -1.6368274  -1.8512118
O    2.5202760   1.8990826   2.0137071
H    1.5999470   2.0080144   2.2524109
H    2.7186115   0.9886455   2.2319237
O   -0.2961157   2.0694422   2.0647934
H   -1.0165706   1.7519661   2.6088568
H   -0.6848741   2.7636886   1.5330602
O   -0.7173358  -0.0550575  -2.6728333
H   -0.1040553  -0.7854163  -2.5933705
H   -0.2706025   0.6800818  -2.2534876
O    0.0512724  -0.0593663   0.3183829
H    0.0587018  -0.7886652   0.9379951
H   -0.0667628   0.7178995   0.8640721
O    0.1498154  -3.7395585  -0.2804845
H    0.5542309  -3.3113676  -1.0347736
H    0.2408766  -4.6754346  -0.4585155
O   -2.7593402  -0.5686066  -1.2232508
H   -2.9933663   0.1863010  -0.6509469
H   -1.9696464  -0.3734542  -1.7622173
H   -2.6400136  -1.3849316  -0.7021363
52
   Energy =    -1006.7504373194  kJ/mol
O    3.4452052   2.2457824  -0.9581154
H    3.7039313   3.1650797  -1.0197966
H    3.2336353   1.9952249  -1.8571762
O   -0.5106989  -2.1842461   1.8433142
H   -0.9424574  -2.1685748   2.6972405
H    0.2332201  -1.5899767   1.9396457
O    0.7536219  -4.3900700   0.7665580
H    0.2391292  -3.7408365   1.2457704
H    0.4585054  -5.2324345   1.1117821
O    4.2517410  -1.4010407   1.7233612
H    4.7990260  -1.4612075   2.5061194
H    4.7181970  -0.7925394   1.1506516
O    4.1010008  -1.0843914  -2.3839140
H    4.1393991  -2.0377126  -2.4584498
H    4.7698160  -0.8673450  -1.7347389
O   -0.0315273   0.7182731  -3.2494197
H   -0.2832758  -0.2047372  -3.2264842
H    0.9247071   0.7071468  -3.2127704
O    3.6241991  -3.8077815  -2.2104896
H    3.7264928  -3.9423200  -1.2685307
H    4.1251618  -4.5185134  -2.6101742
O    2.8300844   1.0856825  -3.3833517
H    3.0216483   1.4353228  -4.2533553
H    3.3453789   0.2810686  -3.3293213
O   -2.0079957  -0.8507254  -0.1882863
H   -1.8377994  -1.3803999  -0.9669579
H   -1.5562049  -1.3112226   0.5185933
O    3.5678776  -3.9137818   0.4593661
H    2.6595786  -4.0478208   0.7293250
H    3.8332288  -3.1077454   0.9017973
O    1.5962475  -0.9518059  -1.1699132
H    1.2578219  -1.8222934  -1.3786494
H    2.4831011  -0.9465805  -1.5295168
O    5.3061337   0.2898155  -0.2386587
H    4.7519617   1.0538772  -0.3966283
H    6.1946285   0.6427100  -0.1951403
O   -1.1944034  -1.8759299  -2.7332619
H   -1.8498074  -2.1957864  -3.3529301
H   -0.5784388  -2.6022930  -2.6392653
O    0.8181425  -3.5228919  -1.8899088
H    1.6739733  -3.7992171  -2.2170926
H    0.7181305  -3.9861209  -1.0584837
O    1.5824416  -0.5795587   1.4674863
H    1.6615726  -0.7818377   0.5354602
H    2.4391423  -0.7977786   1.8339495
O    1.0320641   2.0079535   0.6133884
H    1.8106183   2.1640405   0.0792148
H    1.2412964   1.2226536   1.1187369
O   -0.8915739   1.3334321  -0.9319418
H   -0.5741964   1.1834241  -1.8424113
H   -1.3645873   0.5522410  -0.5881624
H   -0.1607924   1.5941840  -0.3402050
52
   Energy =    -1006.6535739655  kJ/mol
O   -1.8552741   1.8067468  -1.9093699
H   -2.6068397   1.5187343  -1.3916351
H   -2.1923561   1.8787593  -2.8021416
O    1.1201142  -2.4368564   2.2754334
H    0.7459744  -2.2552716   3.1373486
H    1.4946870  -3.3137807   2.3563676
O   -0.0853629  -1.5361901   4.5748857
H   -0.0924153  -2.0358459   5.3910631
H   -1.0090843  -1.3721515   4.3859905
O   -3.3035236  -1.1715598   1.2391507
H   -2.4273996  -1.4099964   0.9368163
H   -3.8302826  -1.9567683   1.0914220
O   -2.3112788   2.7548612   1.6951814
H   -1.9346945   3.4212114   1.1207139
H   -2.9940923   2.3411952   1.1674528
O    1.9143095   3.0978404   0.2516599
H    2.0032378   2.8526666   1.1724383
H    0.9856125   3.3036923   0.1467883
O   -2.0858134   2.0803741   4.3512202
H   -2.5578984   2.5898905   5.0095363
H   -2.2615903   2.5326237   3.5263420
O   -0.7858217   3.8843985  -0.3732756
H   -0.7374991   4.7467246  -0.7854768
H   -1.1130028   3.3069020  -1.0626968
O    3.0610404  -0.5502093   1.3470345
H    2.4214420  -1.1803914   1.6781473
H    3.0497144   0.1616650   1.9865327
O   -2.5600480  -0.7286754   4.0098716
H   -2.8936115  -0.8715472   3.1243354
H   -2.5505062   0.2228057   4.1120670
O   -0.0905188   1.0573777   1.5575890
H   -0.8752510   1.6043939   1.5862259
H    0.2098754   1.0210151   2.4654945
O   -3.8393047   1.1705354  -0.0540164
H   -3.7621780   0.3008400   0.3378159
H   -4.7739325   1.2707210  -0.2336967
O    2.7728533   1.9113315   2.7635146
H    3.5285706   2.3324783   3.1726331
H    2.1424544   1.8054457   3.4757201
O    0.6024374   1.1560866   4.2553467
H   -0.2043912   1.5988503   4.5177191
H    0.4938422   0.2567333   4.5639271
O   -0.7445666  -1.3178234   0.5438714
H   -0.4875299  -0.5036044   0.9761107
H   -0.2103609  -1.9915478   0.9640748
O    0.2333403  -0.1846500  -1.7945519
H   -0.4354609   0.4920596  -1.8976068
H   -0.1174939  -0.7683054  -1.1221584
O    2.3444257   0.7841963  -0.7229119
H    2.6506320   0.2182996   0.0106985
H    1.5419942   0.4190592  -1.1411992
H    2.2029455   1.7030897  -0.4265948
52
   Energy =    -1006.6257783281  kJ/mol
O    2.8027057  -1.5686749  -2.4181843
H    2.2301580  -0.8690275  -2.1042833
H    3.5826379  -1.1153162  -2.7375945
O    1.5666687  -0.6962966   1.4864139
H    2.1036583  -0.2928168   2.1681012
H    0.7826725  -0.9973080   1.9453184
O    1.2043093  -3.2280819  -3.9927006
H    1.8678517  -2.7070387  -3.5409519
H    1.6636536  -3.6020402  -4.7443715
O   -1.1653564  -1.8214865  -3.6695605
H   -0.3671226  -2.1403490  -4.0902751
H   -1.0724713  -0.8690037  -3.6694339
O    0.8611371  -0.1180033  -1.1747967
H    0.3883576  -0.9312112  -0.9986609
H    1.1822635   0.1631866  -0.3182564
O   -0.7562409  -1.7667004   2.6132226
H   -1.0259769  -1.5329919   3.5011832
H   -1.5265337  -1.5889706   2.0738597
O   -3.6236270  -0.3544412  -1.4315012
H   -2.8758017   0.1227917  -1.7904683
H   -4.3480466   0.2696453  -1.4712939
O    2.8058048  -2.8879371   0.1254040
H    2.9336058  -2.5275283  -0.7518779
H    2.4247384  -2.1678213   0.6274726
O    0.0956978  -5.2233685  -2.2280043
H    0.4180864  -4.5572198  -2.8347686
H   -0.8447757  -5.0571845  -2.1668181
O   -2.7322758  -5.0185954  -1.8511657
H   -3.1205604  -4.2497930  -2.2683337
H   -3.1214359  -5.7628044  -2.3100324
O   -1.3003265   0.7866011  -2.5894787
H   -0.5244533   0.7257330  -2.0325522
H   -1.2776234   1.6783975  -2.9359394
O   -3.6556164  -2.8138082  -3.0066016
H   -2.9085701  -2.5273789  -3.5317029
H   -3.8618046  -2.0614500  -2.4522598
O   -0.6153849  -4.5561174   1.9213602
H   -0.6026194  -3.6621196   2.2626170
H   -1.4999433  -4.6675580   1.5735260
O   -0.5198305  -2.3716521  -1.0011369
H   -0.8903689  -2.3185502  -1.8818938
H   -1.2729687  -2.2790219  -0.4179955
O   -2.6584526  -1.8888922   0.7008144
H   -3.1589074  -2.7035972   0.7414592
H   -3.1871661  -1.3096312   0.1523894
O   -3.2031965  -4.5744640   0.7838466
H   -3.8938133  -5.1202560   1.1593606
H   -3.1306686  -4.8698248  -0.1235414
O    1.1357795  -4.8292655   0.0737522
H    0.7236614  -4.9395545  -0.8038472
H    1.7665792  -4.0847806   0.0781587
H    0.4615510  -4.7267945   0.7716786
52
   Energy =    -1006.2565075339  kJ/mol
O   -5.0703169   1.9704308  -1.1322169
H   -4.3411234   2.5901512  -1.1235766
H   -5.3526480   1.9193840  -0.2192357
O   -5.6233921   1.7475387   1.6718184
H   -6.3636616   2.2155009   2.0576469
H   -4.8612076   2.0619763   2.1576734
O   -2.5075002   3.0724540  -0.8084136
H   -1.8047078   3.1177858  -1.4563945
H   -2.1798807   3.5760439  -0.0634881
O    0.1618027  -0.1604097   0.8030996
H    0.4227714  -0.6612088   0.0304762
H    0.6353004   0.6674406   0.7236322
O   -2.9601953  -0.5712946   3.8968783
H   -3.1133153  -0.9149685   4.7768180
H   -2.1753481  -1.0276767   3.5942540
O   -0.7633477  -1.8242636   2.7125796
H   -0.1256119  -2.3158153   3.2298041
H   -0.2386234  -1.1901876   2.2242526
O   -1.8592597  -3.0453419   0.3510959
H   -1.2150482  -2.7302645  -0.2825989
H   -1.5173349  -2.7657330   1.2000703
O    0.8920596   2.5483071   0.4626552
H    0.2219949   3.0091956   0.9670818
H    1.7178609   2.9396065   0.7468881
O   -5.1106926  -1.0199519   2.0637959
H   -4.4085112  -0.9228562   2.7067306
H   -5.4234778  -0.1280726   1.9135693
O   -0.1461273   2.5034540  -2.1723690
H    0.4088955   2.5590655  -1.3947391
H    0.3649770   2.9255469  -2.8626307
O   -1.3242437  -0.0984171  -2.7887088
H   -1.0029466   0.7881117  -2.6253502
H   -2.2558724  -0.0594792  -2.5732953
O   -1.2929149   3.7912538   1.6706738
H   -1.8462204   3.2319845   2.2155794
H   -1.2644825   4.6270424   2.1359697
O   -3.0525813   1.9541977   2.6452907
H   -2.8446880   1.3500316   1.9328197
H   -2.9716202   1.4259333   3.4391631
O   -4.1005567  -0.2948104  -2.0547758
H   -4.6855878  -0.5406279  -2.7711301
H   -4.4647821   0.5234013  -1.7175505
O   -2.5062093   0.5599017   0.4490397
H   -2.4936223   1.3254476  -0.1250964
H   -1.5945007   0.2710623   0.4838332
O    0.0359719  -1.8354662  -1.3148776
H   -0.4288885  -1.2872639  -1.9467244
H    0.6248160  -2.3693363  -1.8478848
O   -4.1335218  -1.9876409  -0.0783411
H   -4.0962119  -1.3280644  -0.7965001
H   -3.2575637  -2.3863197   0.0827128
H   -4.5030986  -1.6020424   0.7383060
52
   Energy =    -1006.1284591222  kJ/mol
O   -1.5685984   5.0366586   0.9882144
H   -0.6490482   4.8012293   0.8663465
H   -1.6727217   5.8557497   0.5043763
O   -2.1161109   4.8915551   3.6586080
H   -2.3468233   5.7245362   4.0694189
H   -1.9746594   5.1093386   2.7375146
O    0.9965272   4.4022535   0.5545637
H    1.1052467   3.7874465  -0.1707249
H    1.4887959   4.0114454   1.2762228
O    0.5597481  -1.6519090   1.3589159
H   -0.0884666  -1.6324896   0.6551461
H    0.9721754  -2.5120107   1.2815841
O   -1.7391245   1.0858820   5.2691072
H   -1.8671239   0.7538006   6.1574705
H   -1.5939680   0.3026170   4.7387519
O   -1.4165161  -0.5541345   3.1472998
H   -0.7418733  -1.2048903   2.9543610
H   -1.1994979   0.1900772   2.5861374
O   -3.6089666  -0.8392375   1.4565840
H   -2.9937032  -0.9434409   2.1821486
H   -3.0820754  -0.9888867   0.6718280
O    1.6905737   0.8780857   0.9028872
H    1.6152222  -0.0391535   1.1652717
H    2.1278476   1.3034347   1.6402617
O   -3.7456137   2.5778975   3.9052742
H   -3.1582010   2.0287941   4.4241992
H   -3.2925083   3.4182340   3.8390826
O    1.2987149   2.2337078  -1.3569853
H    1.6828617   1.6363794  -0.7155171
H    1.9540635   2.2933907  -2.0518288
O   -1.2549671   1.2544264  -1.6912657
H   -0.3619919   1.5985634  -1.6872164
H   -1.5580082   1.3841012  -2.5897097
O    2.2470566   2.9257170   2.6927654
H    1.5689884   2.9838671   3.3655902
H    3.0400864   3.2446866   3.1231298
O   -0.1256144   3.0022854   4.0163164
H   -0.6636051   3.7896187   4.0970844
H   -0.5017139   2.3889185   4.6473327
O   -3.0486791   2.9563543  -0.2177599
H   -2.5593824   3.6594948   0.2088939
H   -2.3751968   2.3794916  -0.5776241
O   -0.9030736   1.6608800   1.6712227
H   -0.0557385   1.4768208   1.2662575
H   -0.6993794   2.2519396   2.3957975
O   -1.5251059  -1.2321268  -0.4938244
H   -1.6984465  -1.8733680  -1.1827468
H   -1.3975641  -0.4066657  -0.9609415
O   -4.2526474   1.6315016   1.5826403
H   -4.0615840   1.9860663   2.4714397
H   -3.7909788   2.1416277   0.8906728
H   -4.0370641   0.6814975   1.5260564
52
   Energy =    -1005.6518521381  kJ/mol
O    0.4438853   6.3681448   0.9262267
H    1.2288392   5.9058633   1.2194749
H    0.6944704   7.2917537   0.9284407
O   -1.5883138   5.4781155   2.5170790
H   -0.9090479   5.9276982   2.0147600
H   -1.9705202   6.1607109   3.0682896
O    2.6324989   5.1147087   1.8337280
H    2.4837581   4.4376925   2.4935587
H    3.2276440   4.7089957   1.2036085
O    1.1436547   0.1283185   0.0401640
H    1.9453624   0.2670118   0.5440292
H    1.4027516   0.2776517  -0.8689122
O   -2.5954471   1.4563294   2.1496952
H   -3.3074822   1.0077383   2.6053522
H   -2.2705643   0.8129896   1.5200792
O   -1.5498539  -0.2464244   0.1859198
H   -0.6040299  -0.3669756   0.2679907
H   -1.8952286  -1.1312036   0.0687305
O   -1.5345367   1.4257197  -2.1936184
H   -1.6356796   0.8572241  -1.4304447
H   -0.6130866   1.3389268  -2.4370277
O    3.3588608   1.1624145   1.5674857
H    2.9590409   1.6184423   2.3077789
H    3.9780313   0.5521907   1.9676182
O   -3.1995845   3.9037997   0.7957561
H   -3.0683455   3.0575720   1.2229871
H   -2.7372667   4.5286825   1.3539989
O    4.1751242   3.4327610   0.1038101
H    4.0942704   2.5887901   0.5476872
H    5.1155456   3.5407290  -0.0369087
O    1.8791613   3.5420195  -1.5264177
H    1.3950859   3.3543860  -0.7224800
H    2.7879039   3.6385868  -1.2423176
O    2.1977954   2.7920401   3.4899511
H    1.2425102   2.7631148   3.5393968
H    2.4852350   2.7978258   4.4027469
O   -0.4591297   3.0146908   3.0959706
H   -1.1936664   2.4043077   3.0348187
H   -0.8681952   3.8787359   3.1400481
O   -0.1628747   5.4687378  -1.7025810
H    0.0089895   5.8318655  -0.8339890
H    0.6261394   4.9704440  -1.9147397
O    0.1352735   2.7302416   0.3512053
H    0.0101694   2.9494530   1.2743232
H    0.3682509   1.8020378   0.3544540
O    1.2583858   1.1276530  -2.5458681
H    1.6150710   2.0037782  -2.4008456
H    1.6190265   0.8585506  -3.3904825
O   -2.1255361   3.8342587  -1.5264728
H   -1.3668069   4.4445627  -1.5900701
H   -1.8696095   2.9240992  -1.7679204
H   -2.5317996   3.8648904  -0.6397952
52
   Energy =    -1005.6177815546  kJ/mol
O   -2.8269873  -3.8731278  -1.1758442
H   -2.0411757  -3.4345472  -0.8502701
H   -2.6443512  -4.0372833  -2.1008027
O    2.8421748  -3.0141495   1.0420717
H    3.7670449  -2.9537695   1.2804432
H    2.5834512  -3.8968419   1.3062070
O    0.4833327  -6.3022717  -0.5490481
H    0.5537362  -5.8207053  -1.3730556
H   -0.4531018  -6.3045484  -0.3517249
O    0.8451089  -4.7101204  -2.9196723
H    0.0271366  -4.3961669  -3.3046471
H    1.2972077  -5.1477748  -3.6407247
O   -1.7622547  -1.1031583  -3.2220671
H   -0.9894864  -0.7027202  -2.8241605
H   -2.4526731  -0.9936694  -2.5684725
O   -2.4324064  -0.1528992   1.1553124
H   -2.2582707  -0.8507911   1.7865612
H   -2.8463547  -0.5965476   0.4152623
O   -2.1939579  -5.9986950   0.3966448
H   -2.8269056  -6.7049592   0.5247823
H   -2.6358152  -5.3837614  -0.1885646
O   -3.7149083  -1.2585499  -1.1220221
H   -3.7257117  -2.2154872  -1.1196665
H   -4.6348251  -1.0084176  -1.2059164
O    1.3298719  -0.9217727   2.2830130
H    1.8160053  -1.6536536   1.9037031
H    0.6063322  -1.3333407   2.7551922
O    1.7075175  -5.4172911   1.6275018
H    1.3843074  -5.8008576   0.8124784
H    2.1644015  -6.1349345   2.0657896
O   -0.7842450  -2.5964343  -0.0005519
H   -0.6546404  -3.1479113   0.7707632
H    0.0489124  -2.6399828  -0.4693840
O   -1.5890367  -3.7158124  -3.7022077
H   -1.9481300  -3.9137208  -4.5669247
H   -1.6068289  -2.7605183  -3.6479140
O   -1.2082355  -1.8312815   3.1919776
H   -1.2227460  -2.7798864   3.0663218
H   -1.5085055  -1.7038034   4.0916657
O   -0.8100611  -4.3256353   2.1871465
H   -1.3941020  -4.9680055   1.7845200
H    0.0355615  -4.7705140   2.2405928
O    1.6248087  -2.5510882  -1.3905345
H    1.6063984  -3.3085391  -1.9751545
H    2.2648652  -2.7827072  -0.7178298
O    0.6194279  -0.1372169  -1.8679124
H    1.1608560   0.5196573  -2.3052031
H    1.1696071  -0.9196456  -1.8369363
O   -0.0374613   0.4335554   0.6185202
H    0.1976023   0.2245301  -0.3051893
H   -0.9805793   0.2544570   0.7935569
H    0.5365897  -0.0434984   1.2470667
52
   Energy =    -1005.3146127001  kJ/mol
O    0.0460480   3.3368177  -0.9082569
H    0.6450848   3.8549405  -0.3710838
H   -0.4263158   3.9832755  -1.4324858
O   -3.1154096   0.6753194   3.7416229
H   -2.6211908  -0.0338839   3.3309775
H   -3.4824514   0.2843557   4.5342633
O   -1.5813411  -1.0109619   2.2310719
H   -1.8917942  -0.8201820   1.3461577
H   -1.6024070  -1.9657832   2.2920943
O    1.0970822   2.6663445   3.0735382
H    1.0973765   1.8335634   2.6020227
H    1.7727963   2.5630874   3.7433141
O   -1.1172781   6.1962965   0.8119053
H   -1.7243326   5.9720772   1.5169314
H   -0.2920253   5.7833583   1.0654624
O   -4.3801526   3.9864340  -1.0897546
H   -3.5027722   4.3245146  -1.2679583
H   -4.2965715   3.0382291  -1.1886125
O    0.3584732   0.6378865  -1.0401821
H    0.9474104   0.2749253  -1.7014411
H    0.3592828   1.5798358  -1.2092444
O   -1.8879799   5.2102132  -1.5699221
H   -1.9793963   5.8882552  -2.2390658
H   -1.6809167   5.6904354  -0.7684467
O   -5.2064867   1.6275461   2.0280950
H   -4.4986149   1.2669895   2.5617313
H   -5.0822800   1.2318006   1.1656511
O    0.9288571   0.3690995   1.7558722
H    0.8474878   0.4414092   0.8050822
H    0.1797747  -0.1642637   2.0209205
O   -2.0956658   2.6502585   0.7294916
H   -1.3414539   2.9869346   0.2461028
H   -1.8572370   2.7561127   1.6502510
O    1.3043526   4.6828910   1.1837641
H    1.3537647   4.0302407   1.8819456
H    2.1478012   5.1338443   1.2167325
O   -4.7250669   1.1007604  -0.7341845
H   -5.3505969   0.6414474  -1.2941801
H   -3.9301230   0.5696028  -0.7764587
O   -2.2423546   0.1291330  -0.1026753
H   -2.1449020   1.0165175   0.2421478
H   -1.4940699   0.0157997  -0.6884029
O   -1.6158584   2.9855498   3.4487269
H   -0.6745254   2.8611433   3.5681695
H   -2.0092907   2.1832347   3.7912949
O   -2.9632100   5.1950659   2.8084606
H   -3.2706596   5.7619719   3.5155275
H   -2.4800796   4.4983753   3.2523732
O   -4.8738133   4.0626922   1.3819497
H   -4.1548313   4.4789693   1.8937738
H   -4.6898132   4.0915753   0.4240900
H   -5.0410711   3.1498362   1.6834532
52
   Energy =    -1005.2394605452  kJ/mol
O   -0.0720140   0.7054199  -0.7105004
H    0.3200118   0.0380662  -0.1476450
H   -0.9503168   0.3750735  -0.8984011
O   -4.8220570  -2.4579924  -3.1291755
H   -4.1612911  -2.4053743  -3.8194444
H   -5.4720259  -3.0745446  -3.4657093
O   -2.6879064  -2.0289851  -4.7947268
H   -2.6066751  -2.4097717  -5.6689431
H   -1.8950029  -2.3076493  -4.3370134
O   -0.7424853  -3.3765110  -0.7077971
H   -0.3843804  -4.2450941  -0.5256555
H   -0.3926740  -2.8217747  -0.0108388
O   -1.9139736  -0.0596308   2.3939420
H   -1.7858125   0.8306916   2.0672128
H   -1.9743826   0.0397538   3.3438497
O   -3.9609994   2.7828096  -0.3321741
H   -3.1016900   2.5592308   0.0248289
H   -3.8587960   2.6904501  -1.2792091
O    0.4546139   0.3007261  -3.3759288
H    0.5146487   0.5686926  -2.4591731
H    1.2624421   0.6245260  -3.7739471
O   -1.4514230   2.2943932   1.0304193
H   -0.7814683   1.9748785   0.4263312
H   -1.0957424   3.1149857   1.3709637
O   -6.0092350   0.0497694  -2.4038542
H   -5.5033455   0.7197573  -2.8632488
H   -5.6093927  -0.7777694  -2.6706068
O   -0.4417162  -2.4216275  -3.4203051
H   -0.4705051  -2.7256755  -2.5133447
H   -0.0023134  -1.5726765  -3.3749322
O   -2.5768251   0.1120184  -1.3039373
H   -2.5902893   0.2033639  -2.2564739
H   -2.8567154  -0.7892936  -1.1453523
O    0.1452595  -1.4544543   1.1399028
H    0.8705966  -1.6486848   1.7332087
H   -0.5339093  -1.0852518   1.7040575
O   -4.3170518   2.2298199  -3.1524977
H   -4.6366494   2.9512411  -3.6940326
H   -3.5742792   1.8744789  -3.6402199
O   -2.2866441   0.6321903  -4.0291156
H   -1.3318843   0.6911551  -4.0006870
H   -2.4628877  -0.1772194  -4.5083289
O   -3.3773536  -2.4714929  -0.7688642
H   -3.8942494  -2.7419415  -1.5274995
H   -2.6036491  -3.0342206  -0.7927432
O   -4.4074978  -1.0423086   1.3706440
H   -3.5945140  -0.7065645   1.7477175
H   -4.1247755  -1.7131593   0.7494526
O   -5.5287004   0.7982197   0.0012356
H   -5.7780234   0.4744180  -0.8848660
H   -5.1052761   0.0953668   0.5293410
H   -4.9600032   1.5890027  -0.0573429
52
   Energy =    -1004.9286898638  kJ/mol
O    0.8572660  -1.2366844   2.8685694
H    0.8136293  -2.1926892   2.8699681
H    1.3945257  -1.0199056   3.6302847
O    3.6377806  -2.0910771  -0.7342297
H    4.5919099  -2.0170286  -0.7365397
H    3.3977806  -2.1284529  -1.6598940
O   -1.7788042  -0.5000845   2.4944865
H   -0.8693758  -0.5895450   2.7787188
H   -2.2141252  -0.0531396   3.2201497
O   -1.9654807  -2.9918879   1.2743084
H   -2.1224974  -2.2331553   1.8360217
H   -1.3156504  -3.5107280   1.7479928
O    1.6809011  -3.9386982   0.0889270
H    1.1149263  -3.2415988  -0.2420960
H    2.5657809  -3.5797955   0.0254616
O    2.4920743  -2.3660294  -3.2195977
H    2.0871082  -3.2286671  -3.1317917
H    3.0064945  -2.4232747  -4.0245487
O    1.3107356  -4.6973302  -2.7197126
H    1.4494359  -4.8075620  -1.7792540
H    0.3635986  -4.5963260  -2.8123464
O    2.1871539  -0.0824530   0.5932242
H    2.7220389  -0.7414759   0.1511404
H    1.7628304  -0.5575300   1.3074389
O   -1.9333380   0.7041254  -0.0880182
H   -2.4735863   0.0895293  -0.5842587
H   -1.9142447   0.3449115   0.7988031
O   -3.5809282  -0.9286196  -1.7566105
H   -4.4555152  -0.5402873  -1.7687209
H   -3.7196449  -1.8225973  -1.4445003
O    0.4507900  -3.9134137   2.4494503
H    0.6125941  -4.6443800   3.0455702
H    0.9996118  -4.0989906   1.6877371
O   -3.5479032  -3.5486718  -0.8734614
H   -4.3032279  -4.1227887  -0.7480596
H   -3.1197480  -3.5251354  -0.0179029
O    0.6226569  -0.2714588  -3.3662681
H   -0.2261182  -0.6219196  -3.6357295
H    1.2018208  -1.0330895  -3.3478532
O   -1.3654080  -3.6999590  -2.7514582
H   -2.1689487  -3.9205305  -2.2807972
H   -1.6440077  -3.0783730  -3.4236667
O   -0.1754299  -2.1697334  -0.7486964
H   -0.5304046  -2.6129713  -1.5190108
H   -0.8276233  -2.3186788  -0.0643644
O   -1.9760241  -1.2872209  -4.0237133
H   -2.3405376  -1.0079175  -4.8633387
H   -2.6216480  -1.0050798  -3.3760888
O    0.4456369   0.8011836  -1.0578472
H    0.5074060   0.3598429  -1.9259420
H   -0.4575232   0.7414910  -0.6932592
H    1.1047815   0.4462187  -0.4319767
52
   Energy =    -1004.8543479695  kJ/mol
O   -4.7502880   0.8068163  -3.6291456
H   -5.6179913   0.9499572  -4.0065749
H   -4.6559138   1.4991092  -2.9751768
O   -1.1016659  -2.1231309   1.0462613
H   -0.3974404  -1.5002064   1.2248190
H   -1.1677692  -2.6459913   1.8450720
O    0.8750735  -0.1310458   1.0817776
H    0.5128356   0.7245895   0.8525983
H    1.4784868   0.0490677   1.8024042
O   -3.0058029   2.1205935   0.6999165
H   -3.3160151   2.6411368   1.4406285
H   -2.0695674   2.3118483   0.6476086
O   -1.5820243   3.6508276  -3.4862220
H   -0.6781697   3.5566815  -3.1861642
H   -1.6048682   4.5064995  -3.9141881
O   -0.4733666  -1.0311785  -4.9343981
H    0.3398314  -0.6753526  -4.5766994
H   -1.0460209  -0.2705434  -5.0311071
O    0.9589771   2.9688116  -2.5204052
H    1.6868241   3.5793616  -2.6358115
H    1.2457505   2.1679736  -2.9588920
O   -2.1317646   1.0795809  -4.3981791
H   -3.0854577   1.0000794  -4.3987345
H   -1.9695821   2.0220541  -4.3622285
O   -0.3137349  -3.3828909  -1.4524721
H    0.4371925  -2.7929402  -1.5150617
H   -0.7167772  -3.1698219  -0.6110389
O   -0.3532219   2.0069384  -0.1010815
H    0.2214307   2.6754916  -0.4734553
H   -0.6565517   1.5035344  -0.8563475
O   -1.2369753   0.2697789  -1.9172930
H   -2.0027945  -0.0669341  -1.4525386
H   -1.5722710   0.5307125  -2.7748136
O   -3.9014239   2.7383567  -1.9636779
H   -3.1095960   3.1295795  -2.3321946
H   -3.6886366   2.5881829  -1.0427975
O    1.7199995   0.5187280  -3.7063250
H    2.5407913   0.4727206  -4.1962591
H    1.8592311  -0.0519338  -2.9508047
O    1.1588004  -1.0101646  -1.5839065
H    0.2882384  -0.6264093  -1.6873711
H    1.4184177  -0.7791591  -0.6922302
O   -3.1045853  -0.5887609  -0.1392573
H   -3.2734999   0.2200595   0.3435768
H   -2.5705599  -1.1157712   0.4548205
O   -3.9529174  -1.6633426  -2.5803907
H   -3.8958578  -1.4119278  -1.6587693
H   -4.3084477  -0.8903038  -3.0184094
O   -1.7594236  -2.6676337  -3.4337835
H   -2.5977558  -2.2750112  -3.1251862
H   -1.2626584  -2.0449927  -3.9974573
H   -1.2165616  -2.9782998  -2.6848022
52
   Energy =    -1004.7431038630  kJ/mol
O   -3.0605224  -0.9919051  -4.0979229
H   -3.7419846  -0.7953069  -4.7404256
H   -3.5283351  -1.0628887  -3.2660793
O    0.0707612  -6.1301544  -1.3340088
H    0.1409051  -7.0845480  -1.3420063
H    0.2598451  -5.8832487  -0.4289475
O    0.4631747  -4.9289575   1.1052809
H    0.9120012  -5.3394784   1.8441169
H    1.0128715  -4.1795958   0.8769351
O   -3.7327546  -3.4491379  -0.2207971
H   -3.0901387  -3.3442254   0.4805512
H   -4.4765893  -3.8817148   0.1980567
O   -1.5490602  -0.0003842  -0.8712628
H   -2.4901560  -0.1384078  -0.9768061
H   -1.2956955   0.5190163  -1.6340739
O    1.5198064  -1.0399186  -4.0538067
H    1.9827933  -1.3417372  -3.2725257
H    0.7554621  -0.5743335  -3.7148974
O   -0.2572419  -0.8308982   1.4150838
H   -0.6696972  -0.3287133   0.7125582
H   -0.2133149  -0.2215591   2.1517165
O   -0.8116653   0.5820971  -3.5080327
H   -1.5733605   0.1510968  -3.8952155
H   -0.6960383   1.3773499  -4.0277005
O    1.8656621  -4.9140263  -3.2121021
H    1.2868555  -5.3173655  -2.5654557
H    2.3730813  -4.2737693  -2.7136565
O   -1.8307955  -3.2206243   1.6148422
H   -1.1490232  -3.8861598   1.5248402
H   -1.3551932  -2.3902873   1.6287756
O   -0.2805405  -2.3044983  -1.8146218
H   -0.8256904  -1.5773940  -1.5146516
H   -0.8894462  -3.0361990  -1.9131066
O   -4.0766556  -1.0537486  -1.4933871
H   -4.9264476  -0.6766175  -1.2665018
H   -4.0561274  -1.8928844  -1.0337339
O    3.0786189  -2.5636201  -2.1198643
H    2.8072160  -2.4780317  -1.2061541
H    4.0272153  -2.4384598  -2.1011284
O    1.4977399  -2.6515779   0.1216070
H    1.3194174  -1.9542886   0.7523526
H    0.8125999  -2.5576993  -0.5399224
O   -1.9871671  -4.4576773  -2.1373925
H   -2.6953059  -4.3695618  -1.4997198
H   -1.4768977  -5.2056254  -1.8274733
O   -1.8240318  -3.5084193  -4.7251948
H   -2.2234669  -2.6508804  -4.5805229
H   -2.0166392  -4.0005072  -3.9273207
O    0.7192063  -3.3200687  -4.8561227
H    1.1473317  -3.9902438  -4.2906499
H   -0.2532330  -3.3879985  -4.8121568
H    1.0222756  -2.4202733  -4.6309496
52
   Energy =    -1004.6854888781  kJ/mol
O   -0.4925852   0.4758906  -0.5195159
H   -0.2242193  -0.1781260   0.1255370
H    0.2455422   1.0831610  -0.5668664
O   -2.5568321   1.2554944   1.0405893
H   -3.1008577   1.9945856   0.7692376
H   -1.9010111   1.1734444   0.3484781
O    1.9389795   1.7103185   0.2204187
H    2.3838058   2.5211885  -0.0254891
H    1.8575951   1.7605577   1.1726287
O    1.5262986  -3.0796898   2.6320031
H    2.2941809  -2.5347431   2.8030033
H    1.8203364  -3.7087286   1.9734417
O   -2.5343232  -1.6418698   3.9861845
H   -1.9654575  -2.4113218   3.9998545
H   -3.1719320  -1.8024881   4.6815320
O   -0.8117856  -3.8511216   3.7811066
H    0.0958624  -3.5915152   3.6241643
H   -0.7576542  -4.5020146   4.4805774
O   -1.2430912  -4.8202242   1.1001502
H   -1.1914403  -4.5589682   2.0193502
H   -0.3311261  -4.8823332   0.8167540
O    3.3162493  -0.9397966   2.7318630
H    2.7971141  -0.1685561   2.9588832
H    4.1460696  -0.8143340   3.1917637
O   -3.6278160  -1.3446299   1.3466806
H   -3.3713934  -0.4429543   1.1541198
H   -3.3101637  -1.4997014   2.2360068
O    3.0996042  -0.8741865  -0.1536181
H    2.7660792   0.0218141  -0.1959880
H    3.2972991  -1.0130811   0.7723821
O    1.7145591  -2.7815574  -1.4264790
H    2.1835779  -2.0797075  -0.9756140
H    2.2026287  -2.9128351  -2.2391323
O    1.6375827   1.3108686   3.0024091
H    1.8420446   1.9940690   3.6405970
H    0.7256090   1.0816326   3.1801900
O   -1.0000716   0.6175416   3.2641937
H   -1.5394168   0.0446827   3.8089787
H   -1.6184165   1.0223932   2.6562496
O   -0.9395242  -1.9040190  -1.9549126
H   -0.8787881  -0.9697800  -1.7565196
H   -0.0501578  -2.2343054  -1.8292560
O   -0.3129646  -1.3872506   1.3994386
H    0.3840597  -1.9647405   1.7101053
H   -0.5020654  -0.8170975   2.1444336
O    1.5223511  -4.7446570   0.4504319
H    1.9768534  -5.5563159   0.2257352
H    1.6601226  -4.1751388  -0.3062182
O   -2.4747129  -3.0065443  -0.2255936
H   -2.0011606  -3.6959072   0.2771117
H   -2.8879016  -2.3538167   0.3705670
H   -1.8871483  -2.5732455  -0.8730545
52
   Energy =    -1004.6569078206  kJ/mol
O   -1.8992720  -2.8083464  -0.1351962
H   -1.6337166  -2.7476731  -1.0526112
H   -1.0759521  -2.8577016   0.3501488
O   -1.3167611  -1.9541230  -2.7602036
H   -0.8997852  -2.3959154  -3.4996641
H   -0.7500011  -1.2049028  -2.5777113
O    0.4097622  -2.2664741   1.4024190
H    0.8128567  -1.4539744   1.0971155
H    1.1476684  -2.8169686   1.6637643
O   -2.7295919   1.9577324   1.5910026
H   -2.7141441   1.1388695   1.0959508
H   -3.4638487   1.8581480   2.1966436
O   -2.4257095   2.0896948  -2.7021156
H   -2.9078812   2.5631376  -2.0244626
H   -2.4723770   2.6576334  -3.4709583
O   -3.8464477   3.1975200  -0.5662066
H   -3.3744764   2.9862236   0.2390562
H   -4.0199753   4.1365496  -0.5032541
O   -5.9598021   1.3112898   0.0293273
H   -5.7688916   1.1944554   0.9597865
H   -5.3542940   1.9953324  -0.2557990
O   -0.3641191   1.3844492   2.7346137
H   -0.0366403   1.9974334   3.3925341
H   -1.1744173   1.7829475   2.4176481
O   -3.7284618  -0.4540023  -3.1080670
H   -3.3326798   0.4100345  -2.9956023
H   -2.9908180  -1.0625391  -3.0704409
O   -1.4427098  -1.2310007   3.3313909
H   -0.8538515  -1.7228624   2.7594039
H   -1.1052367  -0.3357228   3.3103961
O   -4.0843281  -1.5225023   2.9961961
H   -3.1376994  -1.4306009   3.1024946
H   -4.3517475  -2.0964763   3.7137559
O    1.1361649   0.3693560   0.6490594
H    2.0431196   0.6717250   0.6921554
H    0.6950955   0.8313666   1.3616990
O   -0.4670431   0.4022837  -1.6836550
H    0.2088443   0.6334168  -1.0467838
H   -0.7393328   1.2394185  -2.0590412
O   -4.6201727  -2.6715534   0.4633451
H   -3.7547158  -3.0051640   0.2276769
H   -4.5087574  -2.3172962   1.3453541
O   -2.6568943  -0.1108488  -0.0459171
H   -2.5360393  -1.0339564   0.1757081
H   -1.9440400   0.0853464  -0.6535333
O   -5.0725135   1.0090624   2.7246904
H   -4.8362284   0.1071748   2.9406056
H   -5.6436740   1.2855271   3.4410660
O   -5.3867551  -0.8681558  -1.1913888
H   -4.7319535  -0.7149951  -1.8984688
H   -5.0790526  -1.5500730  -0.5648957
H   -5.6109546  -0.0380928  -0.7299609
52
   Energy =    -1004.3481557390  kJ/mol
O    2.5997437  -3.0850591  -1.4642840
H    1.9957718  -3.1977356  -2.1980232
H    3.4676550  -3.0745845  -1.8673617
O    1.7241998  -2.7603862   2.5274590
H    2.3148909  -2.7013503   3.2780921
H    0.8539760  -2.8564018   2.9139081
O    0.6272403  -3.3763201  -3.3618827
H    0.8521909  -3.5068821  -4.2828616
H    0.1115830  -2.5701773  -3.3527932
O   -0.8877336  -1.1985554  -3.1209180
H   -1.8057642  -1.3839718  -2.9242157
H   -0.6172096  -0.5800028  -2.4426403
O    1.4758554  -1.1518464   0.2204345
H    1.7165973  -1.4648030   1.0921872
H    2.0238641  -1.6604934  -0.3769062
O   -0.8640290  -3.1589528   3.5205249
H   -1.0542435  -3.0873709   4.4556964
H   -1.5094431  -2.5909347   3.1002305
O   -2.9781833   0.1399194   0.0350569
H   -3.4079627   0.9728304   0.2284485
H   -2.0758693   0.3788560  -0.1761066
O    2.1463969  -4.8954217   0.6916956
H    2.0088516  -4.2394832   1.3748335
H    2.3569702  -4.3863495  -0.0908359
O   -1.1348064  -4.7721833  -1.7033085
H   -0.6186074  -4.6615923  -2.5015312
H   -0.9951318  -3.9622210  -1.2131010
O   -3.9146030  -4.2585999  -1.3980154
H   -3.0753342  -4.6081574  -1.6968278
H   -3.9006699  -3.3397846  -1.6652896
O   -0.3685343   0.5297807  -0.8609983
H   -0.0311763   1.4065780  -1.0433919
H    0.3380414   0.0953298  -0.3836574
O   -3.5801729  -1.5094629  -2.1663601
H   -4.2626972  -1.1621022  -2.7402525
H   -3.5451143  -0.8932641  -1.4349770
O   -1.6692923  -5.6112551   2.2185080
H   -1.3336500  -4.8650479   2.7148650
H   -2.5110224  -5.3120470   1.8752643
O   -0.6661242  -2.9763374   0.1716645
H   -1.3870386  -2.6134093   0.6858793
H   -0.0174771  -2.2734831   0.1384356
O   -2.6880184  -2.0572539   1.8213792
H   -3.3822014  -2.6940348   1.6526446
H   -2.9950059  -1.2518199   1.4055835
O   -4.0045595  -4.3653298   1.2511219
H   -4.0467333  -4.3962983   0.2955521
H   -4.8458924  -4.7182691   1.5399889
O   -0.0855175  -6.0521854   0.2749740
H    0.7858383  -5.6469547   0.4444223
H   -0.6894839  -5.9230837   1.0304494
H   -0.4773282  -5.7169619  -0.5534553
52
   Energy =    -1004.2793907443  kJ/mol
O    2.7149638   1.5459700   0.7304204
H    2.2429634   1.4805092   1.5603491
H    2.7703773   0.6444406   0.4141523
O    1.2977542   2.9897308  -0.9957776
H    1.8795441   2.5243591  -0.3951104
H    1.7534431   3.8099728  -1.1839318
O    1.1530870   1.1149266   3.1102110
H    1.5471912   1.4655438   3.9087101
H    0.2962351   1.5381367   3.0597210
O   -2.6745174  -1.7628711   0.5066686
H   -2.8028927  -1.5431814   1.4292234
H   -2.2373474  -2.6140582   0.5213003
O   -2.2594218   1.6625006  -2.4128775
H   -2.6424911   0.7929883  -2.2986082
H   -2.8318764   2.0956038  -3.0457824
O   -3.1973301  -0.9614760  -2.0502363
H   -4.0285014  -1.2467633  -2.4292043
H   -3.2628233  -1.1954066  -1.1245807
O   -0.8781753  -2.5550429  -2.6683785
H   -0.8513378  -3.0732055  -1.8642401
H   -1.6536304  -2.0025578  -2.5720417
O   -2.3760631  -0.6673213   3.0791794
H   -2.2103634   0.2694628   2.9751099
H   -2.9458644  -0.7264861   3.8457806
O    0.4907770   1.3606083  -3.1406017
H   -0.4493420   1.4305199  -2.9758601
H    0.8923422   1.9298017  -2.4843886
O    0.3535877  -1.6330500   3.2204888
H   -0.5877088  -1.4606561   3.2301092
H    0.7563790  -0.7650269   3.2083978
O    1.2814007  -3.2420762   1.3159411
H    0.9682771  -2.7259040   2.0584848
H    1.8271356  -3.9224484   1.7097918
O   -1.4879649   1.9850021   2.6922709
H   -1.5013402   2.2783030   1.7814213
H   -1.8786070   2.7078833   3.1828754
O   -1.1903262   2.5151335   0.0620483
H   -0.3692106   2.8897901  -0.2561545
H   -1.7456604   2.4591075  -0.7153294
O    2.0029858  -1.0335948  -0.2414370
H    2.1590187  -1.8730111   0.1908654
H    1.1152985  -0.7901622   0.0204848
O   -0.4969971  -0.1929840  -0.2008125
H   -0.7160445   0.7192535  -0.0118888
H   -1.2531964  -0.6905796   0.1096911
O   -0.9731496  -3.8547098  -0.1206877
H   -1.1516618  -4.7949043  -0.1250622
H   -0.1627522  -3.7666840   0.3806692
O    1.1808638  -1.0414250  -2.6870112
H    0.9338556  -0.1204575  -2.8943550
H    1.6354425  -1.1012031  -1.8256342
H    0.4052269  -1.6325795  -2.7203179
52
   Energy =    -1004.1060378194  kJ/mol
O   -1.5045331   1.7419014   1.3863181
H   -0.5852679   1.4794779   1.3423105
H   -1.7414952   1.6324252   2.3070326
O   -2.7793612  -4.0583070  -0.4767864
H   -2.9426960  -4.9944954  -0.5895878
H   -1.8336280  -3.9938784  -0.3452991
O   -0.1657205  -3.4425587  -0.0630673
H    0.5370640  -4.0912271  -0.0973372
H   -0.0832553  -3.0450102   0.8035387
O   -2.4542286  -1.6249529   3.5839874
H   -2.4762387  -2.0083558   4.4605540
H   -2.6904390  -0.7072232   3.7175093
O   -4.9871506   1.5680516   1.8542666
H   -4.6092184   2.0841322   1.1424525
H   -5.4013285   0.8240358   1.4175192
O   -3.8084759   1.4200380  -2.5481905
H   -3.5784713   1.8585495  -1.7292541
H   -3.0042066   0.9764394  -2.8169328
O    0.8874364   0.3814812   0.8880229
H    0.7017039   0.0423902   0.0125962
H    1.7887641   0.6989195   0.8361329
O   -3.4274530   2.8922294  -0.1550041
H   -2.6015262   2.7666941   0.3118332
H   -3.4702876   3.8343173  -0.3177520
O   -3.6953082  -2.5583858  -2.7289800
H   -3.3366390  -3.0556786  -1.9941960
H   -2.9532511  -2.0545926  -3.0627388
O    0.0269675  -2.0414799   2.1906683
H    0.3743304  -1.1860935   1.9386673
H   -0.7626161  -1.8412909   2.6929962
O   -2.6574546  -0.2813863  -0.1290878
H   -2.3845403   0.3999758   0.4850089
H   -3.0475946  -0.9592110   0.4224516
O   -3.0407506   1.0523421   3.6017771
H   -3.1946298   1.5401396   4.4106196
H   -3.8150747   1.2248872   3.0665187
O   -1.8550527  -0.5215561  -3.4825847
H   -1.4705445  -0.4316101  -4.3543154
H   -1.1036807  -0.6167340  -2.8975782
O   -0.3031271  -0.8835823  -1.2577322
H   -1.1406592  -0.7694964  -0.8089832
H   -0.0657661  -1.7961809  -1.0944077
O   -3.9054447  -2.3022641   1.3271025
H   -3.5665324  -3.0868005   0.8964143
H   -3.4892157  -2.3028477   2.1888474
O   -5.9338000  -0.8052992   0.4779903
H   -6.8306761  -1.1125010   0.6087249
H   -5.3880299  -1.4783781   0.8841320
O   -5.1960351  -0.6256337  -2.0487492
H   -4.6794526  -1.4083062  -2.3184749
H   -5.4566544  -0.6791904  -1.1099229
H   -4.7115523   0.2005297  -2.2356074
52
   Energy =    -1003.9897476645  kJ/mol
O   -2.0319659   0.6194260  -3.4663913
H   -1.3006799   0.5014734  -2.8604547
H   -2.0462741   1.5594881  -3.6450804
O    0.7162307  -4.8090185  -2.4351840
H    0.9262585  -5.7360037  -2.5467094
H    0.6673315  -4.6864274  -1.4873277
O    0.4183303  -4.0524344   0.1945854
H   -0.5213265  -3.9131034   0.3107025
H    0.6644844  -4.6373571   0.9109127
O   -3.7454198  -3.2908550  -1.9258550
H   -3.9762202  -2.3630203  -1.9671489
H   -4.5626992  -3.7501860  -2.1180028
O    0.0421050   0.7037992   0.8398480
H    0.1270762   1.2100920   1.6474982
H   -0.8479117   0.3532620   0.8689199
O    2.1425377   0.8384118  -3.3852604
H    2.7258734   0.3561399  -2.7996116
H    1.4316203   1.1406280  -2.8203593
O   -2.1473020  -0.7130256   0.1800600
H   -3.0199880  -0.4023670  -0.0602764
H   -1.7084799  -0.8665833  -0.6564246
O    0.0793924   1.8674271  -1.7518281
H    0.2188944   2.8112077  -1.6765388
H    0.0858385   1.5511242  -0.8486325
O    2.5294794  -3.0913082  -3.7931368
H    3.0078753  -2.6437503  -3.0955118
H    1.9317370  -3.6810419  -3.3340404
O   -2.1552476  -3.5125677   0.4956246
H   -2.7250867  -3.6859274  -0.2534289
H   -2.2178702  -2.5672666   0.6310329
O   -0.5836030  -1.0803533  -1.9970044
H   -0.7822505  -1.8932396  -2.4613385
H    0.2342477  -1.2619749  -1.5344191
O   -4.0572010  -0.4997712  -1.9328017
H   -4.9121087  -0.0984197  -2.0874011
H   -3.4719865  -0.0638291  -2.5519380
O    3.5367260  -1.1919975  -1.9200604
H    4.4418394  -1.1457537  -1.6126803
H    3.0188538  -1.3113891  -1.1241928
O    1.4798209  -1.5098314  -0.1900493
H    1.2012720  -2.3522709   0.1684999
H    1.1493811  -0.8628647   0.4329232
O   -1.3921675  -3.2680170  -3.3892717
H   -2.2325093  -3.5004417  -2.9947395
H   -0.8176826  -4.0047023  -3.1816347
O   -0.9922170  -1.2824481  -5.3224099
H   -1.4257451  -0.5736067  -4.8475958
H   -1.2517025  -2.0771265  -4.8565722
O    1.5151645  -1.0579301  -4.9773248
H    1.8912056  -1.8764402  -4.6020650
H    0.5520952  -1.1393433  -5.1116944
H    1.7318677  -0.2827876  -4.4256188
52
   Energy =    -1003.8575954154  kJ/mol
O    4.1186343   1.0825367   1.0253766
H    4.0288901   1.9022913   0.5397845
H    4.9150517   1.1965967   1.5436052
O    0.3916859   3.0106245   3.1053588
H   -0.5288256   2.8870783   2.8746072
H    0.3712280   3.3528055   3.9988603
O    3.9689147  -0.7559428  -1.0186432
H    4.1610956  -0.2063109  -0.2591548
H    4.7394879  -1.3159364  -1.1107045
O    2.6897149   1.3097828  -2.3462248
H    2.2051965   1.2025613  -3.1645137
H    3.2399527   0.5288695  -2.2890926
O    1.1425835   3.9363108   0.5802864
H    0.9998394   3.9000516   1.5258871
H    0.3480493   4.3412673   0.2330446
O   -2.0540486   2.6772973   1.7950376
H   -2.0082815   3.2841685   1.0564823
H   -2.9126621   2.8389401   2.1855574
O   -1.5434789   4.2469715  -0.4212818
H   -2.0249404   5.0125162  -0.7343113
H   -1.5403208   3.6448585  -1.1651239
O    1.9122488   0.6110314   2.7012806
H    2.6472684   0.8570764   2.1399791
H    1.4475699   1.4321050   2.8617886
O    1.4395095  -1.9320295  -0.6895936
H    0.9681758  -1.6347024  -1.4675990
H    2.3263175  -1.5899509  -0.8009719
O   -0.2071967  -1.3022295  -2.9568705
H    0.0413706  -0.5679881  -3.5180792
H   -0.1909095  -2.0635311  -3.5365305
O    3.6910953   3.2255578  -0.4794221
H    3.4286043   2.8454202  -1.3175421
H    2.9182666   3.7043972  -0.1805913
O    0.4423364   1.1185133  -4.1161817
H    0.3255715   1.4098973  -5.0202351
H   -0.1603063   1.6621772  -3.6091289
O   -1.9615373  -0.0926137   1.0941666
H   -2.1727895  -0.1855416   0.1654104
H   -1.9735993   0.8515920   1.2496707
O    0.7210141   1.3657897  -0.4072137
H    0.9138960   2.1898673   0.0394897
H    1.4584614   1.2378102  -1.0035727
O   -1.1552820   2.1423719  -2.1172449
H   -1.8725463   1.5089301  -2.1056387
H   -0.5253720   1.8032500  -1.4815869
O   -2.4797904  -0.2969755  -1.6966704
H   -1.8174523  -0.8181664  -2.1500130
H   -3.3116555  -0.7045413  -1.9369657
O    0.3975348  -1.0282592   1.4716645
H    0.7964106  -1.3435853   0.6388061
H    0.9776123  -0.3852727   1.9214024
H   -0.4924119  -0.6576762   1.3205066
52
   Energy =    -1003.7694989876  kJ/mol
O   -1.9966282   1.5893419  -0.6690644
H   -2.0299508   2.2233171  -1.3851764
H   -1.0761367   1.3324163  -0.6187054
O   -2.0436023  -2.8353106  -2.1819775
H   -2.1461717  -2.9877813  -3.1211705
H   -2.4373514  -3.6039734  -1.7697029
O   -2.7375391   2.0673609   1.9792626
H   -2.6032075   2.0922139   1.0320622
H   -2.9875737   2.9619195   2.2096946
O   -0.5962006   0.3174588   2.4047490
H   -0.0320391   0.5352131   1.6630239
H   -1.1752049   1.0739475   2.4960187
O    0.0426244  -2.0491920  -0.4381014
H   -0.8057656  -1.9176233  -0.0152830
H   -0.1704746  -2.4266991  -1.2912887
O   -3.1739468  -4.8693265  -0.6596907
H   -2.6155798  -4.9193636   0.1159212
H   -3.2344364  -5.7724414  -0.9704572
O    0.6878712  -3.6584248   1.7697469
H    1.5658281  -4.0345831   1.8293114
H    0.6849063  -3.1867664   0.9370521
O   -3.6752710  -0.5997557  -1.4458914
H   -3.0680610   0.0819614  -1.1588213
H   -3.1155441  -1.3477476  -1.6534129
O   -4.4810873  -0.0555109   2.7246822
H   -3.9086256   0.6842587   2.5224946
H   -3.9364916  -0.6447867   3.2462383
O   -3.1331468  -1.9952706   4.3294638
H   -3.2376745  -1.7537080   5.2495576
H   -2.1867691  -2.0656167   4.2058843
O    0.5401083   0.5957366  -0.1863674
H    1.3853577   0.9371925  -0.4775935
H    0.5572502  -0.3289563  -0.4323358
O   -0.4874767  -2.0302169   3.8860699
H   -0.0295257  -2.6113937   3.2791385
H   -0.2921679  -1.1490176   3.5679608
O   -5.3138272  -3.7422537   0.8762244
H   -4.7101661  -4.1787434   0.2754572
H   -4.9955131  -3.9758273   1.7479874
O   -1.9674927  -4.3814771   1.6804478
H   -2.4512573  -4.6803833   2.4501739
H   -1.0469402  -4.4888709   1.9189868
O   -2.1215305  -1.6482726   1.0599197
H   -2.1561939  -2.5003105   1.4942942
H   -1.7163629  -1.0672128   1.7033946
O   -4.0898258  -4.3835860   3.3784378
H   -3.8824461  -3.5859177   3.8648227
H   -4.5486885  -4.9372157   4.0099363
O   -5.1634370  -1.2108517   0.5468405
H   -5.2365929  -2.1767567   0.6645750
H   -4.8785438  -0.7737665   1.3714482
H   -4.5706427  -0.9880895  -0.1955594
52
   Energy =    -1003.6498497503  kJ/mol
O   -1.0054257   0.4627087   0.1820042
H   -1.2256901  -0.1619322  -0.5087624
H   -0.3752677  -0.0011828   0.7329641
O    0.9885157  -1.3904312   0.8598115
H    1.6317483  -1.0800226   0.2228268
H    1.5034334  -1.5970729   1.6395616
O    0.5600350   1.9814149  -1.3648088
H    0.7843934   2.8326565  -0.9894393
H   -0.0477960   1.5942132  -0.7351521
O   -2.6114046  -1.4162863  -5.5181619
H   -3.0299389  -1.5782976  -6.3634031
H   -2.6763004  -2.2508872  -5.0543935
O   -0.3685909  -4.1437197  -2.5520563
H    0.2255772  -3.4460521  -2.8278741
H    0.1184067  -4.9515197  -2.7137467
O   -2.7826688  -3.6453745  -3.8405615
H   -3.0757227  -4.4847775  -4.1946424
H   -1.9466118  -3.8418122  -3.4183387
O   -4.5970837  -2.9412978  -1.7564693
H   -3.9724105  -3.1097341  -2.4616386
H   -4.8344330  -2.0201233  -1.8611316
O    0.0608516  -0.3785917  -5.2115282
H   -0.7780111  -0.7429091  -5.4933677
H   -0.1544060   0.4949634  -4.8853121
O   -0.8603871  -3.5020030   0.2073363
H   -0.6993877  -3.7520539  -0.7022817
H   -0.2153232  -2.8180056   0.3859178
O   -0.7974178   2.0224629  -3.8414169
H   -0.3258228   2.0908532  -3.0114939
H   -0.7310811   2.8955097  -4.2277327
O   -4.9603218  -0.1061627  -1.5419837
H   -5.8288356   0.2910306  -1.6034037
H   -4.4621515   0.2949607  -2.2538669
O    2.3173690  -0.1886848  -1.3036398
H    1.8881120   0.6649556  -1.3573785
H    3.2484341   0.0036240  -1.4131220
O    0.7271636  -1.7762630  -3.0267134
H    1.4248133  -1.3097736  -2.5667963
H    0.6394769  -1.3151285  -3.8606901
O   -3.6096417  -0.2611227   1.0198435
H   -4.0951692   0.0113352   0.2414599
H   -2.7589092   0.1688217   0.9346774
O   -1.6716902  -1.2075404  -1.7829655
H   -2.1754444  -0.6740733  -2.3973723
H   -0.8535804  -1.3949853  -2.2427612
O   -3.1099483   0.4435647  -3.4954776
H   -2.4788271   1.1474951  -3.6438668
H   -3.1101673  -0.0546761  -4.3125500
O   -3.3118965  -2.7433577   0.4377526
H   -3.4095394  -1.8224356   0.7452488
H   -3.8195663  -2.8995049  -0.3808285
H   -2.3724755  -2.9811163   0.3231022
52
   Energy =    -1003.2194263593  kJ/mol
O    3.6195903  -3.5600402  -0.2111560
H    3.2606623  -3.6485640  -1.0938708
H    4.5532675  -3.7441189  -0.3122160
O    1.5537030  -2.8637807   3.4271810
H    0.6134067  -2.7289183   3.5433979
H    1.9054555  -2.8807201   4.3170318
O    2.2396907  -3.7714902  -2.6190368
H    2.6602321  -4.0304112  -3.4387662
H    1.8705677  -2.9075323  -2.8011799
O    0.8681027  -1.4731848  -2.4200698
H    0.4073714  -1.8334880  -1.6626006
H    0.1727159  -1.1479139  -2.9914603
O    2.2161412  -1.4780008   1.0737962
H    2.1890011  -1.7458432   1.9921508
H    2.9160459  -2.0061947   0.6903958
O   -1.2303099  -2.5665656   3.4281118
H   -1.7017796  -2.3689072   4.2371227
H   -1.5274598  -1.9005977   2.8084023
O   -1.4355329   0.8453287  -0.4776372
H   -0.4802889   0.8545712  -0.4204126
H   -1.6905702   1.7626555  -0.3811041
O    2.0763705  -5.0307992   1.6509122
H    2.6492808  -4.6076683   1.0117054
H    1.9140241  -4.3569002   2.3107266
O   -0.2313542  -5.0643854  -1.9110589
H    0.6248339  -4.7202353  -2.1647398
H   -0.8117058  -4.3037449  -1.9327207
O   -2.4599024  -3.2280365  -2.2473482
H   -2.8357247  -3.6133135  -3.0386576
H   -2.3074639  -2.3113169  -2.4759066
O    1.2107249   0.6755470  -0.5183380
H    1.6132977   0.1801514   0.1946624
H    1.3452012   0.1316697  -1.2942019
O   -1.8269878  -0.5826662  -2.8078074
H   -1.7861161  -0.0021448  -2.0480866
H   -2.2913853  -0.0750012  -3.4729860
O   -2.1214640  -4.8090447   1.8734469
H   -1.8293729  -4.1338336   2.4855122
H   -2.7325130  -4.3573968   1.2916527
O   -0.0041812  -2.5987283  -0.1402230
H   -0.7628272  -2.2026866   0.2880976
H    0.7473494  -2.2769850   0.3573052
O   -2.0768520  -1.2800104   1.1932357
H   -2.0261736  -0.4274664   0.7614352
H   -2.8826175  -1.6717852   0.8569235
O   -3.7656189  -3.2152616   0.1779979
H   -3.4711049  -3.2976031  -0.7288277
H   -4.7053246  -3.3927965   0.1421391
O   -0.1208138  -5.7252451   0.5594231
H   -0.1564669  -5.4611297  -0.3792769
H    0.7220706  -5.4569485   0.9714284
H   -0.8849695  -5.3755468   1.0553694
52
   Energy =    -1003.2027684191  kJ/mol
O   -3.0841505   1.2870155   2.9434117
H   -2.6643207   2.0961703   2.6520996
H   -4.0212163   1.4792705   2.9151815
O    1.6491684  -3.1922738   1.0669613
H    2.4742894  -2.9227467   1.4699273
H    1.7798965  -4.1142196   0.8461054
O    3.7661774  -1.8476808   2.1814526
H    3.3897546  -1.3480891   2.9057214
H    4.5441840  -2.2617678   2.5543991
O    0.1471866  -1.2687830   5.2053731
H   -0.5362717  -0.6094131   5.3235564
H    0.1922477  -1.7212491   6.0474510
O    0.1218627   2.5554367   4.1984491
H   -0.3702370   2.3408695   4.9906927
H    0.0874722   1.7575458   3.6711553
O   -0.1008574   2.6833253  -0.0571572
H   -0.6231625   2.9818457   0.6871104
H    0.7906025   2.6203816   0.2851708
O    2.8403320   2.3882243   3.9599371
H    3.4461255   2.9334069   4.4615760
H    1.9714451   2.6686098   4.2467659
O   -1.5703939   3.5305508   2.2802410
H   -0.9553053   3.4708981   3.0109658
H   -1.8549060   4.4442817   2.2800855
O    1.2899269  -1.1932158  -0.9328789
H    2.1231480  -0.7527021  -0.7669225
H    1.3019909  -1.9553128  -0.3541614
O    2.7554826  -0.4687749   4.2146595
H    1.8739221  -0.6453703   4.5425566
H    2.8125590   0.4859651   4.1820235
O    0.1158929   0.6917468   2.3390548
H    0.0933181  -0.2621303   2.4129475
H    0.9496421   0.8793730   1.9083461
O   -1.7712681   0.7858960   5.3722750
H   -2.3880111   0.7904068   6.1040257
H   -2.3212921   0.8761696   4.5943447
O    2.3024070   1.9037017   1.2257839
H    2.7262660   2.2261564   2.0209052
H    2.9702944   1.3680219   0.7982038
O    3.7591586  -0.1375055   0.0228265
H    3.9753605  -0.7451083   0.7298815
H    4.5491182  -0.1060566  -0.5164564
O   -0.3739498  -2.0145094   2.5658201
H   -0.2381950  -2.1276995   3.5063571
H    0.2651783  -2.5992437   2.1590618
O   -2.3864510  -0.7410693   1.0519002
H   -1.8581068  -1.3397013   1.5794828
H   -2.6453191  -0.0494861   1.6606294
O   -0.7881286   0.2914789  -0.6556252
H   -0.5380211   1.2042029  -0.4177874
H   -0.0006380  -0.2723790  -0.7744046
H   -1.4018320  -0.0902174   0.0000132
52
   Energy =    -1003.1226540917  kJ/mol
O   -3.8655639   1.7340200   2.3395566
H   -4.4747945   1.0016843   2.2480489
H   -3.7413717   1.8262417   3.2839732
O   -4.9500825  -0.8238543   2.0788160
H   -4.6694936  -1.1660242   2.9273682
H   -5.8444350  -1.1476834   1.9733663
O   -3.1249561   1.3909366   5.0695010
H   -3.5136001   1.8834421   5.7921666
H   -2.1897089   1.5871852   5.1209832
O    2.2519085   0.3140229   2.2373826
H    1.9749966  -0.1508652   1.4480474
H    3.2081326   0.2914505   2.2061211
O   -0.9657381  -2.5480104   0.6081200
H   -1.0481051  -2.5062164   1.5606535
H   -0.9248642  -3.4837344   0.4116481
O    1.1349364  -0.8542949  -0.0422008
H    1.6909382  -1.3163481  -0.6692735
H    0.4403677  -1.4782304   0.1678710
O   -0.0546702   1.3143432  -1.4495666
H    0.3290461   0.6287100  -0.9031966
H    0.0233653   2.1109474  -0.9249872
O    0.7876727  -0.7232728   4.4929407
H    0.4775082   0.0967957   4.8765249
H    1.4109815  -0.4523785   3.8191799
O   -3.3206243  -1.1689222  -0.2989950
H   -3.8462245  -1.0857056   0.4964110
H   -2.5389140  -1.6460153  -0.0212138
O   -0.4029096   1.8755769   5.0812925
H   -0.1191518   2.2251412   4.2368178
H   -0.0371978   2.4804389   5.7264654
O   -0.4173794   3.6537430   0.1943177
H   -0.0533101   4.5116178  -0.0232958
H   -0.0379626   3.4413143   1.0468248
O   -3.6769272  -1.2796108   4.5331346
H   -3.9773987  -1.7867386   5.2870507
H   -3.5187362  -0.4024682   4.8816282
O   -1.2838162  -1.6948001   3.0974133
H   -2.0409120  -1.7578839   3.6793735
H   -0.5538390  -1.4758424   3.6762414
O   -3.2483447   3.1269200  -0.0050123
H   -3.5801569   2.8638446   0.8532086
H   -2.3792468   3.4856459   0.1734136
O   -1.4375941   0.6019287   1.5779522
H   -2.2884590   0.9949285   1.7714243
H   -1.4161162  -0.1958505   2.1060984
O    0.3234746   2.3433075   2.5079439
H    1.1863918   1.9369175   2.4300188
H   -0.2848535   1.6783493   2.1860451
O   -2.5878707   1.0622924  -1.3630679
H   -2.9296170   1.8450579  -0.8911853
H   -1.6200715   1.1118579  -1.4774946
H   -2.8500496   0.2359150  -0.9152416
52
   Energy =    -1002.7771515140  kJ/mol
O    4.1188316   1.1021851   1.0168832
H    4.0303608   1.9277503   0.5409985
H    4.9152905   1.2089792   1.5365942
O    0.3736571   2.9837575   3.1171159
H   -0.5447860   2.8542551   2.8814408
H    0.3468313   3.3116468   4.0157928
O    3.9629314  -0.7160382  -1.0463527
H    4.1558353  -0.1762391  -0.2800262
H    4.7318355  -1.2773513  -1.1441552
O    2.7148564   1.3846681  -2.3577461
H    2.1980433   1.2588744  -3.1533159
H    3.2567470   0.5982265  -2.2967914
O    1.1367884   3.9465429   0.6100387
H    0.3416085   4.3511640   0.2638854
H    0.9887241   3.8957537   1.5541513
O   -2.0652129   2.6378041   1.7912791
H   -2.0140889   3.2432353   1.0518938
H   -2.9248123   2.8033689   2.1779683
O   -1.5494453   4.2433777  -0.4095619
H   -1.5302549   3.6663444  -1.1727889
H   -2.0458557   5.0084298  -0.6996020
O    1.9158023   0.6027359   2.6841420
H    2.6486695   0.8590096   2.1246059
H    1.4455908   1.4190668   2.8525349
O    1.4571510  -1.9407762  -0.7067154
H    2.3258397  -1.5628179  -0.8422842
H    0.9555863  -1.6714419  -1.4759638
O   -0.2652264  -1.3463751  -2.9354236
H   -1.1119515  -1.1293121  -2.5458191
H   -0.4094677  -2.1866678  -3.3701119
O    3.6957969   3.2688367  -0.4557566
H    2.9204399   3.7402437  -0.1517036
H    3.4388392   2.9055883  -1.3030314
O    0.5144357   1.0552351  -4.1296559
H    0.5150139   1.1042356  -5.0854016
H    0.2448193   0.1577425  -3.9355803
O   -1.9601939  -0.1373254   1.0997501
H   -2.1977599  -0.2234053   0.1767095
H   -1.9813816   0.8048685   1.2661024
O    0.7449861   1.3930355  -0.4333030
H    0.9266507   2.2088058   0.0329245
H    1.4901233   1.2830221  -1.0236579
O   -1.2015940   2.1075933  -2.0706421
H   -0.4827061   1.8213172  -1.5075281
H   -0.8315712   2.1028545  -2.9532020
O   -2.4773738  -0.2267013  -1.7048804
H   -2.2549162   0.6747120  -1.9368674
H   -3.3868565  -0.3289700  -1.9845832
O    0.4141253  -1.0467150   1.4537237
H    0.8131829  -1.3575137   0.6192521
H    0.9892200  -0.3980559   1.9017114
H   -0.4801099  -0.6851832   1.3059950
52
   Energy =    -1002.7407365631  kJ/mol
O    0.8987787  -4.4523376   3.0677689
H    0.9142880  -5.4079182   3.1175337
H    0.9876191  -4.1633159   3.9757475
O   -3.4209101  -2.8894877   3.5740669
H   -4.2074131  -3.4204580   3.6979011
H   -3.7514479  -2.0185833   3.3547006
O    2.7850406  -2.8527035   1.7960281
H    3.5544441  -3.3046938   1.4502329
H    2.2179528  -3.5543296   2.1153766
O    2.1753652  -1.0981014   3.8969369
H    2.7079894  -1.5953237   3.2765075
H    1.3229237  -1.0163552   3.4697222
O   -1.3879647  -1.8530808   5.1656031
H   -0.6804916  -2.4122787   5.4859635
H   -2.0784400  -2.4635988   4.9079933
O   -3.8836679  -0.2330152   2.9707949
H   -4.7434373   0.1792918   3.0523469
H   -3.3330040   0.2341328   3.5988024
O   -2.2252879   0.7906826   4.8324023
H   -1.4819844   1.3878427   4.7502384
H   -1.8690496   0.0245875   5.2818952
O   -1.5182339  -3.7628049   1.6673792
H   -0.7435489  -3.9042771   2.2111623
H   -2.1989805  -3.4952776   2.2845214
O    1.4107104  -1.1526176  -0.0252186
H    1.6110053  -0.2836823   0.3221782
H    1.8928435  -1.7545471   0.5414206
O    2.0241687   1.4899972   0.9754229
H    2.4128186   1.6025019   1.8426859
H    2.5691251   2.0234587   0.3972424
O    1.1612096  -3.1015993   5.4703184
H    1.6164358  -3.3664590   6.2693613
H    1.6715331  -2.3639446   5.1367217
O    2.5714339   1.5661760   3.7174662
H    2.5876377   0.6280058   3.9056826
H    3.3572862   1.9096866   4.1420695
O   -2.6126922   0.1362347   0.4751772
H   -2.0388710   0.8552366   0.7390269
H   -3.1496004  -0.0382049   1.2479331
O   -0.0241655   2.5981201   4.2962258
H    0.0026421   3.4239250   4.7791119
H    0.8881357   2.3112551   4.2606431
O   -0.2238982  -0.9321145   2.8089309
H   -0.7945017  -1.1131759   3.5555765
H   -0.4708130  -0.0518130   2.5261701
O   -0.6474299   1.6269808   1.7413311
H    0.2015629   1.7721101   1.3241979
H   -0.6504858   2.2204712   2.4920714
O   -1.0756785  -1.8435301   0.0282278
H   -0.1406167  -1.5645616   0.0328772
H   -1.2347885  -2.5609828   0.6702023
H   -1.6719824  -1.0875108   0.1864749
52
   Energy =    -1002.7212555992  kJ/mol
O    2.8305853   0.6362186  -1.5311133
H    3.4957238   1.3232923  -1.4940759
H    2.9489834   0.2337675  -2.3912681
O    1.6252007  -5.6202443   0.3139953
H    2.2454169  -5.0288496  -0.1119570
H    2.1747915  -6.2748286   0.7444842
O   -0.1321002  -6.1640223  -1.7519270
H    0.4819693  -6.1395186  -1.0183267
H   -0.3739141  -7.0865258  -1.8317049
O    3.1537086  -3.4665524  -3.7272177
H    3.1206916  -2.5299128  -3.9207824
H    3.8529292  -3.8028340  -4.2874467
O    0.0830616  -0.8197257  -3.4284977
H   -0.6326099  -1.3293490  -3.8079048
H   -0.3444334  -0.0539391  -3.0455222
O   -0.7495704  -0.2263891   1.0004226
H   -0.5041841   0.0983490   0.1342922
H   -1.2897976  -0.9963320   0.8238051
O   -1.5010479  -2.9537818  -4.1183017
H   -0.7844872  -3.5713164  -4.2633633
H   -2.0802625  -3.0774642  -4.8700093
O    0.0488413   1.0979637  -1.4273924
H   -0.2118235   2.0110900  -1.3086258
H    1.0054611   1.1170979  -1.4083227
O    0.3559506  -3.8679507   2.1863925
H   -0.5154021  -3.7306854   1.8152401
H    0.7759431  -4.4873995   1.5899524
O    0.5521639  -4.6718872  -4.1084925
H    0.4654746  -5.2424637  -3.3450930
H    1.4274212  -4.2935339  -4.0271004
O    0.4878288  -2.2941705  -1.0847685
H   -0.2553710  -2.8942915  -1.1427356
H    0.4238058  -1.7560684  -1.8735641
O    2.6884503  -0.7086202  -3.9958671
H    1.7321466  -0.6974307  -4.0306396
H    2.9629160  -0.2637049  -4.7974718
O   -2.0344083  -2.8121143   1.0225179
H   -2.2052305  -3.2183920   0.1730419
H   -2.8668183  -2.8753084   1.4904403
O   -1.7568606  -3.9101957  -1.4579342
H   -1.3905670  -4.7881651  -1.5620974
H   -1.9547739  -3.6254084  -2.3498859
O    2.8047287  -3.5808327  -0.9353985
H    3.1909335  -3.6893704  -1.8042579
H    1.9631336  -3.1553749  -1.0983546
O    3.3323722  -1.2881918   0.5685579
H    3.3874532  -2.1134402   0.0871200
H    3.1896882  -0.6254241  -0.1068913
O    1.2328809  -1.4642898   2.0244035
H    0.9604785  -2.3935431   2.1446986
H    2.0294235  -1.3979723   1.4646648
H    0.5027700  -0.9241978   1.6674381
52
   Energy =    -1002.5928370288  kJ/mol
O    1.4813892  -0.5106037   0.6584838
H    1.2701021  -0.2687287   1.5599856
H    0.6405013  -0.7545203   0.2721376
O    1.7892409   1.4617484  -1.1890531
H    2.5612542   2.0260775  -1.1519126
H    1.8843964   0.8753060  -0.4387985
O   -0.6200261  -0.0582222   2.5737072
H   -1.2644245   0.4454470   2.0767974
H   -0.6592956   0.3073406   3.4572643
O   -3.5026669  -3.5601973   1.1827596
H   -3.0679461  -4.1983651   0.6174181
H   -4.2430954  -4.0367930   1.5575574
O   -1.3907872   0.6739776  -3.8311359
H   -1.6381009   1.0041316  -4.6946668
H   -2.0114241  -0.0336166  -3.6580127
O   -3.0604613  -1.4423207  -3.0227945
H   -3.3497288  -1.3070890  -2.1206371
H   -3.8609196  -1.6555482  -3.5020144
O   -1.1615343  -3.5992263  -2.8617870
H   -1.7889003  -2.8782543  -2.9114114
H   -1.3977573  -4.0681981  -2.0617149
O   -3.3502565  -1.2289350  -0.3023739
H   -3.6265001  -1.9399560   0.2755447
H   -3.3881126  -0.4455522   0.2460142
O    1.3136182  -0.2013098  -3.4403049
H    0.4244203   0.0823067  -3.6518236
H    1.5830917   0.3700582  -2.7214351
O   -1.0933192  -2.8617387   2.6013370
H   -0.9676570  -1.9131514   2.5857691
H   -1.9934280  -2.9894696   2.3024386
O    0.3777617  -4.4926605   1.1025605
H    0.7862164  -5.1436298   1.6728720
H   -0.0477996  -3.8809130   1.7029886
O   -2.5347288   1.2021547   0.9136050
H   -2.0599372   1.5656385   0.1664077
H   -3.0638268   1.9302312   1.2388913
O   -0.9880234   1.7452234  -1.2813832
H   -0.0560907   1.9609736  -1.2530185
H   -1.2027906   1.7312161  -2.2138692
O    2.2615787  -3.0024076  -0.3874322
H    1.6835279  -3.5682226   0.1239991
H    2.2511272  -2.1658707   0.0772700
O   -0.6446837  -1.0217070  -0.8727486
H   -1.4956233  -1.3248483  -0.5567448
H   -0.7897614  -0.1065648  -1.1121612
O   -1.7906279  -5.0120915  -0.4593165
H   -0.9900858  -4.9972748   0.0648628
H   -1.9127462  -5.9340955  -0.6848090
O    1.2219988  -2.6504709  -2.6954096
H    0.3094200  -2.9940884  -2.7316397
H    1.2590802  -1.7136659  -2.9659773
H    1.6147736  -2.7800311  -1.8115953
52
   Energy =    -1002.3910739756  kJ/mol
O   -2.6601239   1.3885469   3.7803975
H   -3.5966960   1.5691420   3.8583032
H   -2.2805295   2.2146231   3.4814704
O    2.0569095  -2.3351426   1.0772431
H    2.8590786  -2.0537629   1.5167899
H    2.2756573  -3.1876087   0.7013414
O    4.0822270  -1.1600209   2.4886267
H    3.8100111  -1.0987130   3.4040452
H    4.9700925  -1.5152376   2.5256026
O    0.5175484  -1.4485249   5.5679516
H    0.4405437  -2.1141448   6.2512317
H   -0.1051413  -0.7684849   5.8241831
O    0.6156629   2.5651552   4.7840024
H    1.5558998   2.5970536   4.9594684
H    0.2492996   2.0843629   5.5259377
O   -0.4149204   2.9866921   0.2781224
H    0.5254974   2.8714033   0.1433113
H   -0.5121055   3.0774450   1.2258408
O    3.3774154   2.2164322   4.6887541
H    4.0864696   2.7704062   5.0146471
H    3.5285376   2.1635602   3.7452405
O   -1.1707379   3.5816687   3.0158301
H   -1.4451856   4.4984097   3.0265864
H   -0.4801661   3.5301826   3.6763685
O    1.1221075  -0.4832827  -0.8918943
H    1.4620454  -1.0954923  -0.2395962
H    1.6866980   0.2857345  -0.8163864
O    3.2297623  -0.6534819   4.9722513
H    2.3314308  -0.8664252   5.2242569
H    3.2881166   0.2965315   5.0718527
O    0.6813270   1.0350888   2.4602089
H    0.4556341   0.1148605   2.5947223
H    0.5646641   1.4389003   3.3199632
O   -1.1361122   0.7678220   6.0397986
H   -1.7743549   0.9180036   5.3427025
H   -1.6385126   0.8601515   6.8490701
O    2.2483783   2.1105537  -0.4464762
H    2.7557420   2.5937731  -1.0983445
H    2.8297087   2.0469081   0.3110564
O    3.2760366   1.5104506   2.0263946
H    3.7802570   0.6970577   2.0241633
H    2.3736270   1.2329191   2.1828698
O    0.0286287  -1.6263026   2.8190509
H    0.6880889  -2.1084998   2.3206039
H    0.2051457  -1.8524552   3.7320394
O   -2.2493221  -0.5338887   1.6812939
H   -2.4308107   0.1210308   2.3550844
H   -1.5960393  -1.1105328   2.0769636
O   -1.1186186   0.6079409  -0.3050327
H   -0.3114201   0.1300331  -0.5737711
H   -1.5536768   0.1715234   0.4515714
H   -0.9279664   1.5452597  -0.1119759
52
   Energy =    -1002.3495392715  kJ/mol
O   -0.8318001   2.1730601  -1.2971924
H   -0.8292748   2.6957935  -2.0988124
H   -0.0972830   1.5687089  -1.4025282
O   -0.4997147   3.3795912   1.1756113
H   -0.6010920   3.1087168   0.2633608
H   -0.1542536   4.2705915   1.1243636
O    1.1551530   0.2464908  -1.4860296
H    1.5035474  -0.0492385  -0.6451867
H    1.9201414   0.2950774  -2.0589898
O   -2.3125644  -2.5692448   2.1595422
H   -2.5815452  -2.5628191   3.0779427
H   -2.2198277  -1.6447671   1.9302126
O   -1.7109752   1.1151604   4.4793347
H   -0.8895045   0.9938942   4.0035915
H   -1.4459234   1.4602213   5.3317030
O   -3.4216469  -1.1178387   4.3261848
H   -2.8311655  -0.3782943   4.4685114
H   -3.7975084  -1.2941678   5.1884420
O   -5.2908136  -0.5656510   2.2432921
H   -4.7008679  -0.7386435   2.9767013
H   -5.1688665  -1.3114978   1.6561868
O    0.2388184  -2.8222099   0.8839062
H   -0.4344911  -2.9520223   1.5514797
H   -0.2486731  -2.5938582   0.0926674
O   -2.9263671   2.9187889   2.6069021
H   -2.5951323   2.3626447   3.3117698
H   -2.1470695   3.1642919   2.1086303
O   -1.0948095  -1.3495390  -1.1270419
H   -1.8413273  -1.5434385  -1.6935799
H   -0.4469329  -0.9549475  -1.7104841
O   -4.4952522  -2.7725021   0.5877070
H   -4.9712031  -3.6025365   0.6068104
H   -3.7137727  -2.9317981   1.1166360
O    1.7852179  -0.6802170   1.0404118
H    2.6773702  -0.9350978   1.2748287
H    1.2850269  -1.4952133   1.0783754
O    0.1681208   1.0513719   2.5144551
H    0.2676161   1.9056982   2.0948379
H    0.8877801   0.5267373   2.1641689
O   -3.5744995   1.2021580  -1.2499100
H   -2.6289693   1.3477757  -1.2250206
H   -3.6688844   0.2761864  -1.4724393
O   -1.9964969  -0.0877784   1.1858037
H   -1.2629130   0.3422454   1.6248770
H   -1.6370644  -0.3798009   0.3483179
O   -3.7470364  -1.5811500  -1.8018099
H   -4.2911360  -1.8810995  -2.5297090
H   -4.0711169  -2.0672152  -1.0438101
O   -4.5303934   1.5913685   1.1075223
H   -4.1439981   1.4226977   0.2275027
H   -4.8146882   0.7614648   1.5348650
H   -3.9133636   2.0895949   1.6760558
52
   Energy =    -1002.1602910374  kJ/mol
O   -0.8994289   3.0372711   1.9978349
H   -0.2106587   3.5364065   1.5593024
H   -1.4370765   3.6998571   2.4311547
O    4.5625371  -0.2445597   3.6200583
H    5.1680960  -0.2207734   4.3607228
H    4.1049961   0.5951614   3.6571519
O    4.7414342  -0.5148465   0.8278198
H    4.6131973  -1.4481302   0.6593318
H    4.9268414  -0.4635303   1.7652856
O    3.6475538   3.6533377   1.0393538
H    4.3135833   4.3405292   1.0344770
H    3.9623944   3.0095484   0.4051124
O    0.7675181   1.8614143  -1.0910033
H   -0.1514537   1.6471204  -0.9315663
H    0.8592788   2.7646361  -0.7883126
O   -0.5833997  -1.3153885   0.7053219
H   -1.0085226  -0.4897282   0.4742228
H    0.1758876  -1.3649992   0.1249144
O    2.5974595   0.3949420  -2.3516545
H    2.7597058   0.4140879  -3.2946077
H    1.8690252   1.0017412  -2.2211577
O   -1.6958303   1.2305657   0.0437838
H   -2.6043341   1.2701401  -0.2543874
H   -1.6521560   1.8589950   0.7642146
O    2.5911300  -2.2318675   3.2872825
H    2.8430403  -2.5533163   2.4217982
H    3.2678633  -1.5938048   3.5125805
O    4.5653787   1.8206662  -0.7000988
H    4.8947523   1.0530115  -0.2331185
H    3.9913606   1.4619533  -1.3766190
O    2.0929087   0.3983337   0.9715090
H    2.9591413   0.0975973   0.6975565
H    1.7607904   0.8895224   0.2203217
O    1.0717606   4.2080863   0.3956703
H    1.9901384   4.1268436   0.6522498
H    0.9924615   5.1038122   0.0681981
O    3.4056272  -2.9841552   0.6529714
H    3.6272657  -3.8978257   0.4742712
H    2.7509240  -2.7622215  -0.0088144
O    1.5414822  -1.9319966  -1.1649182
H    1.9444162  -1.2011550  -1.6332835
H    1.1524920  -2.4722929  -1.8523902
O    2.8949430   1.8283341   3.0982196
H    2.5975112   1.3948134   2.2985663
H    3.2776645   2.6519501   2.7965041
O    0.3077126   1.2883117   3.9471363
H    1.2106407   1.6020749   3.9010429
H   -0.1729764   1.8505878   3.3399832
O    0.3009969  -1.1380130   3.1014675
H   -0.0314367  -1.1932483   2.1857041
H    1.1824746  -1.5483454   3.1839906
H    0.3077713  -0.2160939   3.4211626
52
   Energy =    -1002.1257159567  kJ/mol
O    1.5494834   3.6736887  -1.4813612
H    1.6546795   3.1291914  -0.7014203
H    2.2349670   4.3371210  -1.4050650
O   -2.5396603  -2.3101174  -2.1125615
H   -2.9324231  -3.1784987  -2.1991781
H   -1.8408441  -2.2965605  -2.7662613
O   -0.4671270  -1.8239517  -3.8504725
H   -0.2103880  -2.4420421  -4.5345051
H    0.3312509  -1.6838374  -3.3417369
O    1.3169012  -1.0482101   0.3857442
H    1.9232205  -1.5355750   0.9431521
H    1.4508903  -0.1323464   0.6288324
O   -1.0487056   2.8795779   1.8184533
H   -1.1139707   3.3815577   2.6306159
H   -1.2053617   3.5216309   1.1262986
O   -3.9190202   3.6539159  -1.7955952
H   -3.0993199   4.0077893  -1.4510428
H   -3.6805726   3.2772136  -2.6424065
O    1.7632808   1.7057425  -3.4740516
H    1.7561535   2.4411123  -2.8616533
H    2.5073298   1.8803627  -4.0500292
O   -1.3340655   3.8726559  -0.7028536
H   -0.5364660   4.2779534  -1.0425891
H   -1.2710800   2.9564710  -0.9720921
O   -4.4525303  -0.2242637  -2.4481848
H   -3.8121760  -0.9298499  -2.3590457
H   -4.1070068   0.3259817  -3.1508190
O    1.6403841  -1.0168357  -2.4596276
H    1.6135175  -1.0666389  -1.5043009
H    1.7869307  -0.0899796  -2.6475453
O   -1.0343144   1.2435562  -1.3274304
H   -0.9804482   1.0359583  -2.2600894
H   -1.3459681   0.4359155  -0.9194600
O    1.0735601   1.6875772   0.3577000
H    0.6053583   2.0643926   1.1024473
H    0.3895870   1.4958404  -0.2836026
O   -3.4299834   1.9069175  -4.0430155
H   -2.5174166   1.7011696  -4.2448593
H   -3.8188854   2.1279825  -4.8890278
O   -0.8649239   0.9227275  -4.0477914
H    0.0179346   1.2812406  -4.1365642
H   -0.7632544  -0.0121192  -4.2254886
O   -1.5054112  -1.0177018   0.1191967
H   -1.8312418  -1.6959273  -0.4721542
H   -0.6075666  -1.2831960   0.3172854
O   -3.0819222   0.9303188   1.3800245
H   -2.4338014   1.5994401   1.5992670
H   -2.5630175   0.1589727   1.1528367
O   -4.6081567   1.5141185  -0.5787371
H   -4.3880726   2.3755743  -0.9807852
H   -4.6066739   0.8012037  -1.2450223
H   -4.0103268   1.3064512   0.1640006
52
   Energy =    -1002.1205311008  kJ/mol
O   -0.2721385   2.7445059   0.1220987
H    0.4043636   3.3302919   0.4612903
H   -0.9661736   3.3295545  -0.1810262
O   -1.4186862   0.5249577   6.1988462
H   -0.9857616   1.3345009   5.9285365
H   -1.3411170   0.5183211   7.1526755
O   -0.3990002  -1.3708862   4.4363765
H   -0.6775607  -0.8243700   5.1709344
H   -0.0563972  -2.1655780   4.8449586
O    1.9713432   2.4561157   3.4916319
H    1.7224388   1.6072580   3.1264765
H    2.8818279   2.3426337   3.7636443
O   -1.0915438   5.7311934   2.1308034
H   -0.9529840   6.6691249   2.2609455
H   -0.2096103   5.3631509   2.0799191
O   -4.2045286   2.5284617   1.0815341
H   -3.7834983   1.7008566   0.8498995
H   -3.6405916   3.2000445   0.6983855
O   -0.2529711   0.0756037   0.0145109
H   -0.1001673   0.9941944  -0.2061548
H    0.2407268  -0.4143855  -0.6427745
O   -2.4293913   4.5124497   0.0076071
H   -2.7909699   5.0917778  -0.6628339
H   -2.0990632   5.1042140   0.6832916
O   -3.9423809   0.7156909   4.8793114
H   -3.2215927   0.7417109   5.5083094
H   -3.6460513   0.1105574   4.1997134
O    1.2410883   0.0457472   2.5608519
H    0.7275632  -0.4418651   3.2045736
H    0.7296336  -0.0099976   1.7539084
O   -1.4963222   1.9904577   2.5838192
H   -1.0458791   2.1181112   1.7491594
H   -1.7450522   1.0663450   2.5833585
O    1.3324055   4.4036073   1.6978407
H    2.1260354   4.8641440   1.4259789
H    1.6329391   3.7735722   2.3525060
O   -3.0434662  -0.0445822   0.2362492
H   -2.1287993  -0.0622262  -0.0446856
H   -3.5298894  -0.3989314  -0.5078478
O   -2.5072553  -0.5577266   2.8863639
H   -1.8849019  -1.2191102   3.1881903
H   -2.7809262  -0.8627345   2.0215369
O   -0.4541900   2.6826316   4.9241513
H    0.4958709   2.7863164   4.8743006
H   -0.7096415   2.3884644   4.0500453
O   -2.4389635   4.6174466   4.4114942
H   -1.7316464   4.1080072   4.8064943
H   -2.0399906   5.0271539   3.6441534
O   -4.2097698   2.9208394   3.6338194
H   -4.1705899   2.7629469   2.6716757
H   -4.1353717   2.0859390   4.1334111
H   -3.5321618   3.5640670   3.9154067
52
   Energy =    -1001.9533818514  kJ/mol
O   -2.0375996   1.5641828  -2.4728914
H   -1.2353211   1.1066651  -2.7236466
H   -2.3875699   1.0527066  -1.7436698
O   -1.7292460   3.7066233  -0.8828655
H   -1.7300455   3.1053291  -1.6273760
H   -1.3498943   4.5147880  -1.2275587
O    0.1193789  -0.2434545  -2.3290073
H   -0.4119620  -1.0375812  -2.3827738
H    0.8251278  -0.3837973  -2.9599381
O   -3.6521930  -1.8457107   1.0332719
H   -2.7789519  -2.1905201   1.2187650
H   -3.9237113  -1.4278759   1.8503051
O   -3.5562911   2.4039493   2.6097587
H   -2.6364760   2.2647505   2.3852254
H   -3.5322900   2.9798172   3.3737294
O   -4.9468747  -0.0183506   2.6641653
H   -4.4764918   0.8125576   2.7288403
H   -5.4028753  -0.1017217   3.5014011
O   -6.6237674   0.0735600   0.3369623
H   -6.4518999  -0.7856210  -0.0479024
H   -6.1025827   0.0855773   1.1395042
O   -0.9959789  -2.5234788   0.7309472
H   -0.4071305  -1.7693197   0.7497336
H   -0.4658626  -3.2500138   1.0580173
O   -4.3837749   3.6497372   0.1031983
H   -4.1954886   3.2823557   0.9665814
H   -3.5236796   3.7726452  -0.2980261
O   -1.5192797  -2.3158959  -2.1211259
H   -1.5207002  -2.5393374  -1.1905760
H   -2.4363323  -2.1341237  -2.3256368
O   -5.6731502  -2.4530887  -0.6240398
H   -4.9814490  -2.5412054   0.0314265
H   -6.1998854  -3.2459379  -0.5250877
O    0.4899967  -0.1516417   0.3925874
H    0.4958750  -0.1248642  -0.5640210
H    1.4140338  -0.1175583   0.6392555
O   -1.2779250   1.9492212   1.2136092
H   -0.5578321   1.3388397   1.0562818
H   -1.1599617   2.6341497   0.5557271
O   -4.6783885   1.0415940  -3.3091605
H   -3.7722779   1.3492391  -3.3221741
H   -4.6080548   0.0921895  -3.2115105
O   -3.2489404   0.6079694  -0.2711293
H   -2.6493162   0.9919958   0.3682656
H   -3.3819796  -0.2894427   0.0335073
O   -4.2316053  -1.7474364  -2.8793960
H   -4.8191572  -2.0774147  -2.1998752
H   -4.4407925  -2.2712170  -3.6525362
O   -5.8165571   1.9629020  -1.2030002
H   -5.3692135   1.6167184  -1.9981268
H   -6.1202049   1.2388829  -0.6235350
H   -5.2452477   2.5885517  -0.7188993
52
   Energy =    -1001.8951293206  kJ/mol
O   -3.2791685   1.0552488   0.7746161
H   -3.8291498   0.3124011   1.0227073
H   -3.5022583   1.2238626  -0.1406169
O   -3.1794266   1.0136959  -2.0436977
H   -3.7336759   1.3192206  -2.7615512
H   -3.2406577   0.0594517  -2.0826856
O   -4.3834874  -1.6165880   1.0656182
H   -3.8000720  -2.1927081   1.5591395
H   -5.2588974  -1.8261683   1.3905563
O    1.7147866  -3.0676668   1.4770416
H    2.2028700  -2.4725375   0.9083176
H    2.3797823  -3.6530371   1.8389442
O    0.5595777  -0.8863617  -1.7601938
H    0.2378210  -1.6603213  -2.2220492
H   -0.0174217  -0.8026688  -1.0013009
O    2.7280745  -1.1170015  -0.2040273
H    3.5867237  -1.1566134  -0.6247456
H    2.1055919  -1.0963536  -0.9306223
O    2.2517575   1.3615047   1.1051135
H    1.8075980   1.1080131   1.9140112
H    2.4496747   0.5323869   0.6700920
O   -0.7147357  -4.1493041   0.3933679
H    0.1720562  -3.8765054   0.6279575
H   -0.7886375  -3.9486388  -0.5394361
O   -0.4278497   1.7414461  -2.1607241
H   -0.0202112   0.8861119  -2.2952066
H   -1.3680808   1.5633415  -2.1705032
O   -2.4501805  -3.2703570   2.2539229
H   -1.9355997  -3.6463493   1.5399987
H   -2.7647373  -4.0274705   2.7475669
O    0.4218747   1.0102898   3.2838596
H    0.1537282   0.0942077   3.3527242
H    0.6884141   1.2496361   4.1712836
O   -2.9880878  -1.6566347  -1.3888679
H   -2.3785828  -1.4306195  -0.6865346
H   -3.7893259  -1.9189745  -0.9360472
O   -0.9657853  -3.2127171  -2.3210654
H   -1.0006828  -3.8127807  -3.0657513
H   -1.8504433  -2.8526122  -2.2614337
O   -1.3579574   2.7641618   1.8690525
H   -0.9398437   2.1889728   2.5095132
H   -2.1646732   2.3090170   1.6284199
O   -1.1376569  -0.6303056   0.3371015
H   -0.8384730  -0.9864011   1.1734843
H   -1.6883284   0.1147914   0.5767733
O   -0.2622579  -1.5865845   2.7543787
H   -0.9849900  -2.1857052   2.9402926
H    0.4675239  -2.1577702   2.5155973
O    0.4096711   2.7641696   0.0270744
H    1.1738083   2.2701562   0.3795379
H    0.0784674   2.3630860  -0.7985294
H   -0.2995883   2.8422491   0.6926872
52
   Energy =    -1001.7728728329  kJ/mol
O   -1.6763193   4.8624186   0.1923070
H   -0.8029047   4.5036699   0.0364306
H   -2.2084561   4.5185777  -0.5249482
O   -2.6763806   4.2515273   2.6003311
H   -2.8178314   5.0355280   3.1306008
H   -2.3299349   4.5816856   1.7715838
O    1.0175815   3.8712897  -0.0462094
H    1.2710055   3.3492362  -0.8071875
H    1.6159709   4.6180522  -0.0574889
O   -0.9432133  -1.4080480  -0.0577254
H   -1.1500886  -1.4444272  -0.9913904
H   -0.0195711  -1.1595767  -0.0261269
O   -3.4079279   0.2112780   3.3616338
H   -3.7776711  -0.1467431   4.1684560
H   -3.3450304  -0.5401882   2.7724022
O   -3.1968587  -1.8091994   1.4128104
H   -2.3077321  -1.8870433   1.0674910
H   -3.4541899  -2.7078779   1.6177712
O   -4.4457496  -0.5822446  -0.8774679
H   -3.7477917  -0.7081986  -1.5199953
H   -4.1250132  -1.0155434  -0.0867520
O    1.5660534  -0.1079328  -0.0780081
H    2.3649863  -0.6151581   0.0643997
H    1.5152410   0.4769244   0.6777771
O   -4.6996379   2.4021897   2.0768304
H   -4.3317054   1.6458987   2.5334493
H   -4.0884642   3.1149470   2.2620195
O    1.4512116   1.8830787  -1.9721691
H    1.6234604   1.1192064  -1.4220049
H    2.1447388   1.8652840  -2.6313767
O   -1.3328548   1.7085073  -2.2366866
H   -1.3577535   1.5998691  -1.2861977
H   -0.4102475   1.8662889  -2.4360656
O    1.3833402   1.7157673   1.8168652
H    1.3255899   2.5442419   1.3413171
H    0.5963732   1.6961204   2.3610603
O   -1.2139593   1.9236144   2.8410970
H   -1.5897579   2.7899952   2.9960521
H   -1.8115817   1.3204099   3.2825074
O   -3.2726764   3.4974957  -1.8397488
H   -2.5911700   2.9723719  -2.2588496
H   -3.7056832   3.9502080  -2.5632181
O   -1.9451899   1.1858510   0.2681533
H   -1.6509205   1.5809176   1.0886282
H   -1.6491731   0.2772390   0.3196275
O   -2.1591537  -0.8776847  -2.5289711
H   -2.2085136  -1.2832210  -3.3943931
H   -1.8445044   0.0102282  -2.6976652
O   -4.8164204   1.8939367  -0.3917591
H   -4.6388055   0.9514550  -0.5716666
H   -4.7475575   2.0920523   0.5612329
H   -4.2311777   2.4715674  -0.9171346
52
   Energy =    -1001.4736275509  kJ/mol
O   -0.7228284   1.6637697  -3.9290026
H    0.0215244   1.0624123  -3.9416261
H   -0.7435792   2.0384019  -4.8093840
O   -0.2864458   2.4118715  -1.2591403
H   -0.3978518   2.6539489  -2.1782913
H   -0.7266598   1.5659389  -1.1787599
O    1.4263821  -0.0933645  -3.3510356
H    1.8320590   0.3329154  -2.5963416
H    2.1571635  -0.2909941  -3.9364861
O   -1.9227199  -3.2162041   1.2047625
H   -2.6133372  -3.2134583   0.5422737
H   -2.1628289  -2.5102296   1.8045949
O   -0.9944328   1.0548496   2.5778866
H   -0.2172694   0.6244014   2.2221021
H   -0.6799699   1.5111633   3.3581059
O   -2.8731816  -0.9945004   2.7381309
H   -3.1714654  -1.1423697   3.6353559
H   -2.2500057  -0.2716252   2.8085190
O   -4.7960438  -0.5499420   0.7234248
H   -4.6507434  -1.3411170   0.2049837
H   -4.2050503  -0.6408091   1.4706337
O    0.5021304  -2.9319580   0.1776596
H    1.0356801  -3.7037252   0.3662106
H   -0.3447529  -3.1213454   0.5811102
O   -2.2984739   2.8376374   0.6930750
H   -1.6051563   3.0622550   0.0728260
H   -1.8714880   2.2711225   1.3354106
O   -0.3724373  -1.9858426  -2.2870698
H    0.0404016  -2.4743255  -1.5751711
H    0.3479102  -1.5118006  -2.7020817
O   -4.0611926  -2.8932635  -0.6666846
H   -3.7606073  -2.7128833  -1.5571691
H   -4.7066580  -3.5924718  -0.7683376
O    2.0936901   1.2018522  -0.9949130
H    1.3846574   1.8432352  -1.0367670
H    2.8818464   1.7246617  -0.8488610
O    0.8424156  -0.3096650   1.0878549
H    0.9402700  -1.2481581   0.9281474
H    1.4538695   0.1025580   0.4778980
O   -3.2842127   0.7320501  -3.0131190
H   -2.4342984   1.0445865  -3.3226638
H   -3.2302406  -0.2207128  -3.0850989
O   -1.3807712   0.0345229  -0.6176179
H   -0.7552522  -0.1309625   0.0875005
H   -1.1990617  -0.6470114  -1.2644130
O   -2.9402134  -2.1140732  -3.0917936
H   -3.1500104  -2.5539735  -3.9153980
H   -2.0000917  -2.2525835  -2.9784912
O   -4.0279003   1.4511504  -0.6300389
H   -4.3356614   0.6854524  -0.1092940
H   -3.3591864   1.9667570  -0.1410019
H   -3.6927742   1.1741346  -1.5036168
52
   Energy =    -1001.4619575028  kJ/mol
O    2.4049617  -3.6432725   0.2476184
H    2.6419324  -3.2248347   1.0750276
H    2.6022234  -4.5699920   0.3822663
O   -1.7820274  -2.6729113   1.9296658
H   -2.3703820  -3.3115978   2.3318717
H   -2.3336239  -1.9081104   1.7663498
O    3.5701796  -1.9878483  -1.6363228
H    3.2438292  -2.7206886  -1.1145069
H    4.2825489  -2.3611010  -2.1550363
O    3.3623255  -0.0763690   0.3790353
H    3.6972844  -0.6335905  -0.3232168
H    3.4183159  -0.6203814   1.1643804
O    0.4488954  -1.1509899   2.6899938
H    0.3848582  -0.8816625   1.7739079
H   -0.2279994  -1.8198684   2.7913156
O   -2.9047575  -0.2244571   1.3651039
H   -2.3172769   0.3831276   1.8140567
H   -3.7813543   0.0384018   1.6449868
O   -1.1289279   1.2655451   2.7404048
H   -0.5660479   1.9094035   2.3109124
H   -0.5267925   0.5895972   3.0508540
O   -0.3980421  -3.5212033  -0.3938222
H   -0.8966720  -3.2632303   0.3812065
H    0.5162140  -3.4879284  -0.1129667
O    1.4363121  -0.7046392  -3.0373548
H    1.5720476   0.2130999  -2.8024461
H    2.1686171  -1.1672919  -2.6304970
O    1.8015591   2.0973339  -2.3987782
H    2.3691420   2.3725573  -1.6790887
H    2.0895569   2.6219282  -3.1455775
O    2.9454091  -2.0076925   2.3874758
H    2.0799332  -1.7547413   2.7081291
H    3.4482157  -2.1985523   3.1790624
O    2.9981664   2.5807557   0.0873621
H    3.7622396   3.1390040   0.2301980
H    3.2997608   1.6999553   0.3089083
O   -2.4556509   0.0038112  -1.4119319
H   -1.9969777   0.8437339  -1.4119396
H   -2.6923242  -0.1403181  -0.4959277
O    0.4968060   3.2345423   1.3296234
H    0.5093474   4.0965689   1.7450799
H    1.4049976   3.0797923   1.0706029
O    0.5671508  -0.3687294   0.1210319
H    0.1307013   0.4305095  -0.1732134
H    1.5008656  -0.1658261   0.0675703
O   -0.5693488   1.9789332  -0.9337640
H   -0.4678400   2.6329219  -0.2425000
H    0.0938357   2.2114932  -1.5833435
O   -0.7800147  -1.7477086  -2.1979832
H   -0.6260692  -2.4173691  -1.5051330
H   -1.4288149  -1.0793771  -1.9071621
H    0.0559553  -1.3309658  -2.4802335
52
   Energy =    -1001.4607517578  kJ/mol
O   -0.3817831   0.1617682   3.9683700
H   -0.3988366  -0.3815520   4.7560016
H   -0.8823810   0.9424605   4.2045320
O   -4.2411374   0.2763581   1.5968146
H   -4.3159884   1.0269778   2.1857278
H   -4.8847669  -0.3512338   1.9250229
O    1.8845605   1.3045245   2.9290772
H    1.2161820   0.7906419   3.3818974
H    2.6982091   1.0980403   3.3886329
O    0.2702442   3.5756610   2.5600545
H   -0.1946149   3.0180962   1.9364530
H    1.0241074   3.0533080   2.8333472
O   -4.1274211   2.6794816   2.9696719
H   -4.8274164   3.0560315   3.5026522
H   -4.0517267   3.2704435   2.2207488
O   -4.2579535   1.4188405  -0.9423263
H   -5.0319305   1.2292216  -1.4722844
H   -4.3882594   0.9157417  -0.1387323
O   -3.5236186   3.6884492   0.5312825
H   -3.9017231   3.2006891  -0.2001396
H   -3.0739108   4.4266019   0.1204969
O   -1.6697885  -1.0055073   1.7592620
H   -2.4964180  -0.5260876   1.7073796
H   -1.2214068  -0.6294056   2.5164624
O    1.7836266   0.8669537   0.1470980
H    1.8559163   1.7543154  -0.2039214
H    1.8731535   0.9753527   1.0937161
O    1.9943283   3.5411897  -0.9373379
H    1.7930422   4.2864084  -0.3716665
H    2.8356963   3.7628321  -1.3358675
O   -1.6262450   2.4778451   4.4214976
H   -1.0403869   3.0839023   3.9683792
H   -2.4674206   2.5794710   3.9765851
O    0.7936326   5.4338191   0.7312204
H    0.6698387   4.8917853   1.5101464
H    1.1916170   6.2395112   1.0603403
O   -1.7917829   0.5818092  -2.1333711
H   -1.4027696   1.4418140  -2.2912057
H   -2.6551536   0.7725440  -1.7672255
O   -1.6422361   5.4662537  -0.6850107
H   -0.8688446   5.5993826  -0.1372939
H   -1.8246715   6.3291849  -1.0563842
O   -1.1723361   2.1754389   0.7954372
H   -0.8652749   2.3864126  -0.0860699
H   -2.0374379   2.5807749   0.8515869
O   -0.5986446   3.0786999  -1.8104479
H    0.3428203   3.2501623  -1.8202298
H   -0.9990799   3.9433083  -1.7212559
O   -0.3288138  -0.5242662  -0.3523326
H    0.4601476   0.0196743  -0.1683372
H   -0.8410421  -0.6924157   0.4610145
H   -0.8850860  -0.1193465  -1.0442769
52
   Energy =    -1001.2683089662  kJ/mol
O   -2.5690765   3.7673930  -0.4389147
H   -3.1123513   3.0257339  -0.7047071
H   -3.0351133   4.5360525  -0.7672797
O    1.0614485   0.6107767   4.0738039
H    0.9994412   1.3914046   3.5236890
H    1.5357032   0.9027456   4.8520634
O    2.0008855  -1.2949146   2.3122923
H    2.6363357  -1.8940964   2.7034899
H    1.7892150  -0.6785956   3.0131474
O    2.0721959   2.6282311  -0.0625275
H    2.8487189   3.1468697  -0.2719965
H    2.3614408   1.7196127  -0.1437758
O   -1.3643746   0.3660565  -2.7215721
H   -1.4604067   0.3699633  -3.6737348
H   -0.8820386   1.1690906  -2.5257674
O   -4.1536674   0.2740390   1.4297461
H   -3.7169281   0.5557098   0.6261470
H   -3.7060966  -0.5355271   1.6749692
O    0.4612953  -1.5211485  -1.6554805
H   -0.1765056  -0.9752059  -2.1148364
H    0.7747992  -2.1344871  -2.3198466
O   -3.6302638   1.2881336  -1.2094804
H   -2.9768390   0.8717091  -1.7711546
H   -4.4668782   1.0997016  -1.6342401
O   -1.7036131   0.0901105   4.5405881
H   -0.7671800   0.2623103   4.4441955
H   -1.8601200  -0.6899566   4.0087496
O    2.5018670  -0.0071507  -0.2067101
H    1.8767278  -0.4812979  -0.7546486
H    2.4406532  -0.4311224   0.6490657
O   -1.1625825   0.8038473   0.7885563
H   -0.8644308  -0.1053880   0.8043041
H   -0.8904886   1.1307651  -0.0687306
O   -0.3346137   2.4029752  -1.3849821
H    0.5386306   2.6565671  -1.0866754
H   -0.8930379   3.1436952  -1.1497218
O   -2.5931196  -1.8266642   2.5985601
H   -3.0025075  -2.6492586   2.8661255
H   -1.8810049  -2.0912397   2.0165432
O   -0.3805939  -1.8566833   1.0072983
H    0.4550331  -1.8488097   1.4736853
H   -0.1484410  -2.0648707   0.1025253
O    0.4561281   2.4258810   2.2247132
H    1.1489748   2.6975102   1.6230220
H   -0.0663621   1.8008506   1.7225258
O   -2.0138741   3.7553055   2.3813331
H   -1.0822182   3.5366450   2.3888303
H   -2.2378969   3.8190989   1.4531114
O   -3.2529002   1.7304616   3.3172809
H   -2.7760063   2.5068909   2.9681171
H   -3.6751301   1.2215513   2.5997031
H   -2.6656676   1.1657424   3.8543430
52
   Energy =    -1001.1402740167  kJ/mol
O   -2.4140087   5.3768789   1.4333492
H   -2.4125290   5.0905555   2.3465130
H   -2.5613876   6.3213954   1.4782863
O   -2.2873103   4.1679130   3.9229361
H   -2.2056270   4.6314358   4.7561982
H   -1.4865535   3.6478711   3.8581576
O    0.2420255   4.8761460   0.4412305
H    0.1326213   4.6503666  -0.4822985
H   -0.6473487   5.0368539   0.7559332
O   -0.7925970  -0.3382945  -0.4485156
H    0.0432798   0.0798464  -0.6542321
H   -1.3101627  -0.2462407  -1.2482050
O   -1.9082566   0.0039244   3.7874851
H   -2.0012847  -0.5974708   3.0488912
H   -1.9102192  -0.5618710   4.5593160
O   -2.2502271  -1.5474493   1.4892433
H   -2.2745321  -2.5031834   1.5320559
H   -1.5670409  -1.3533002   0.8478277
O   -4.4623783  -0.2787626   0.0802953
H   -3.8090454  -0.7495528   0.5973678
H   -4.0285938  -0.1066956  -0.7552136
O    1.4334253   1.4140788  -0.8841714
H    1.6155459   1.8318135  -0.0426364
H    2.2785452   1.0650570  -1.1666736
O   -4.0430810   1.9214486   3.6631035
H   -3.5749794   2.7404566   3.8242183
H   -3.3685251   1.2448056   3.7176923
O    0.1839310   3.6285991  -2.1291747
H    0.6266876   3.9919549  -2.8958496
H    0.6986987   2.8554187  -1.8988326
O   -2.4887172   2.8596925  -1.6190544
H   -2.1832353   2.6403339  -0.7390465
H   -1.7275421   3.2518478  -2.0464629
O    1.6241923   2.8586235   1.4713273
H    1.1699084   3.6434239   1.1654421
H    2.4778046   3.1751314   1.7663189
O   -0.5231720   2.3117807   3.1333707
H    0.3792448   2.3275333   2.8151774
H   -0.6385357   1.4288779   3.4841202
O   -4.4815085   4.0268481   0.0015963
H   -3.9905804   3.7782576  -0.7813747
H   -3.8590220   4.5312000   0.5250377
O   -2.0491690   1.8311318   0.8209896
H   -1.5471543   2.1491142   1.5711360
H   -1.5906092   1.0380655   0.5441863
O   -2.8638451   0.2572308  -2.1949613
H   -3.1559654  -0.0040087  -3.0680426
H   -2.8098786   1.2118423  -2.2356524
O   -5.0634981   1.8961284   1.3090141
H   -4.6711093   1.9135184   2.2022745
H   -4.8296992   2.6973243   0.8034364
H   -4.8111212   1.0863101   0.8266389
52
   Energy =    -1001.0664555571  kJ/mol
O   -0.4575770  -5.2261174  -0.3210943
H    0.3568451  -5.3487084   0.1662857
H   -0.9000377  -6.0728928  -0.2658552
O   -1.2767355  -2.9269886   3.5367267
H   -1.8733659  -3.1989476   4.2338076
H   -1.1276497  -1.9955826   3.6983048
O    0.6546463  -4.2188543  -2.6764285
H    0.1617281  -4.7289977  -2.0340606
H    0.5216375  -4.6816306  -3.5034702
O    3.1063596  -3.5849961  -1.2373525
H    2.4515809  -3.8147045  -1.8964050
H    2.8263057  -4.0493987  -0.4488404
O    1.3935861  -3.5971623   3.0029448
H    1.8638399  -2.8770878   3.4227130
H    0.5096790  -3.5509352   3.3668440
O   -0.3644420  -0.3288968   3.7041642
H   -0.6129120   0.3175124   4.3646708
H    0.5755423  -0.4542885   3.8328410
O    2.3152283  -1.0219196   3.8223196
H    2.7219119  -0.6221473   3.0537873
H    2.9089818  -0.8139562   4.5434710
O   -2.2366926  -3.2941646   0.8904271
H   -1.6251319  -3.9385604   0.5346198
H   -1.9544367  -3.1702046   1.7964165
O    0.2440013  -1.6329740  -1.8077627
H    0.6759102  -1.9310229  -1.0074672
H    0.2505978  -2.3977272  -2.3830543
O    1.9612184   0.6064853  -2.0700359
H    2.7696758   0.1405833  -1.8574725
H    1.3212997  -0.0859319  -2.2340899
O    1.9965087  -5.1995899   0.9167423
H    2.5225697  -5.9798884   1.0906541
H    1.9221590  -4.7660170   1.7666469
O    4.0230842  -1.0268922  -0.9589730
H    3.7172259  -1.9272075  -1.0672989
H    4.9295415  -1.0429172  -1.2654522
O   -1.1319552   0.7570070   1.1439719
H   -0.8029700   0.3565932   1.9485145
H   -0.3686971   1.1897374   0.7618297
O    2.8829690  -0.0626678   1.3854658
H    2.4936621   0.7534299   1.0719758
H    3.4867952  -0.3230712   0.6901707
O    0.8588976  -1.8640540   0.7799383
H    1.0026470  -2.5818744   1.3963158
H    1.5457641  -1.2301519   0.9854469
O    1.2776667   1.8323580   0.1762298
H    1.3316272   2.7857973   0.1138354
H    1.4695149   1.5227521  -0.7087502
O   -1.8508566  -1.1225368  -0.4116385
H   -2.0501418  -1.9361857   0.0888079
H   -1.6042244  -0.3908183   0.1849738
H   -1.1611718  -1.2797180  -1.0838100
52
   Energy =    -1000.9493476102  kJ/mol
O   -0.1601518   1.2597816   2.1523094
H   -0.9540145   0.7276853   2.1022408
H   -0.1653228   1.6154356   3.0407546
O   -2.3138342  -3.7040005   0.8792116
H   -1.5114446  -3.3419370   0.5038021
H   -2.2529780  -4.6446234   0.7137539
O   -0.1247813  -2.3160361  -0.0723184
H    0.3264677  -1.9919069   0.7068901
H    0.5504543  -2.7835768  -0.5635555
O   -0.4930629  -1.4588384   4.5853832
H   -0.7134665  -0.5489715   4.7839171
H   -0.1444499  -1.8058803   5.4062864
O   -3.8655261   1.7852557   4.1118677
H   -4.4164244   2.3503690   4.6531711
H   -3.8549358   2.2104329   3.2545676
O   -5.7872334   1.1401928  -0.0862804
H   -5.2939961   0.7961127  -0.8307112
H   -5.1650167   1.7027307   0.3744241
O   -1.1768508   2.4690998  -0.0600347
H   -0.6089863   2.3076852   0.6931760
H   -0.7551035   3.1891529  -0.5285472
O   -3.6958601   2.2244869   1.4304826
H   -3.0605318   2.7682669   0.9651736
H   -3.3000759   1.3533054   1.4462618
O   -4.7663520  -2.6895452  -0.1508851
H   -4.5193828  -2.1280873  -0.8854751
H   -3.9356176  -3.0289728   0.1815613
O    1.0413386  -1.3025567   2.0959803
H    0.6574488  -1.5577500   2.9346437
H    0.9238777  -0.3535842   2.0571793
O   -2.4323357  -0.1366519   1.6261807
H   -2.6186188  -0.9246447   2.1362956
H   -2.2737522  -0.4573474   0.7385676
O   -1.1972259   1.2696509   4.8139262
H   -0.9635766   1.7696542   5.5957549
H   -2.1207925   1.4724940   4.6665130
O   -4.2424584  -0.5174838  -1.8930076
H   -3.3026860  -0.3541791  -1.8154791
H   -4.4051690  -0.5396197  -2.8358154
O   -1.6904384  -0.1679741  -0.9805206
H   -1.3035783   0.7025014  -0.8885265
H   -0.9443403  -0.7665366  -0.9503220
O   -2.7818866  -2.2870988   3.2477394
H   -2.0003288  -2.2322454   3.7972936
H   -2.6061893  -3.0157936   2.6527725
O   -5.1160782  -0.7748967   3.6166630
H   -4.3840201  -1.3876301   3.6837448
H   -4.7303571   0.0810175   3.8023547
O   -6.0736926  -0.9984108   1.2594034
H   -6.0482955  -0.1525601   0.7735256
H   -5.6176498  -1.7052089   0.7647853
H   -5.7073096  -0.9018521   2.1586395
52
   Energy =    -1000.8620325710  kJ/mol
O   -0.9257160   1.0778800  -2.8637396
H   -1.0692285   0.4758014  -2.1338378
H   -0.1931314   0.6975518  -3.3480139
O    0.0335792   3.0284025  -1.3277286
H    0.0792650   3.9168225  -1.6805374
H   -0.3414222   2.5073702  -2.0374824
O    1.5303835  -0.1960624  -3.2952308
H    2.1889050  -0.2814062  -3.9843731
H    1.9735975   0.2875042  -2.5983980
O   -1.9617113  -2.6713528   0.7311231
H   -2.7351736  -3.0804725   0.3435301
H   -2.2763945  -2.2925793   1.5517060
O   -0.9796191   0.9988447   2.5185070
H   -0.1979559   0.6038349   2.1327335
H   -0.6539554   1.4850784   3.2757197
O   -2.9139781  -0.9929792   2.7394410
H   -3.1644363  -1.1417109   3.6510335
H   -2.2728611  -0.2835988   2.7794369
O   -4.8842062  -0.5640474   0.7337231
H   -4.2836647  -0.6786809   1.4699706
H   -4.7839074  -1.3624607   0.2157196
O    0.6508423  -2.8713657   0.1421455
H    1.1697484  -3.6455955   0.3592996
H   -0.2181717  -3.0576780   0.4970449
O   -2.1778114   2.7024194   0.5001777
H   -1.4518766   2.8869536  -0.0954875
H   -1.8012701   2.1280120   1.1666040
O   -0.1945332  -2.3992174  -2.5787122
H    0.4290287  -1.7324742  -2.8658974
H    0.1045161  -2.6464879  -1.7039105
O   -4.2797820  -2.9244979  -0.7596017
H   -3.8920224  -2.7305970  -1.6127700
H   -4.9499976  -3.5821176  -0.9445302
O    2.2299961   1.3749990  -1.0366022
H    3.0723993   1.8036346  -0.8866697
H    1.6029929   2.0949038  -1.1033498
O    0.9134249  -0.1751582   0.9161161
H    1.5383213   0.2785873   0.3508987
H    1.0767854  -1.1045685   0.7568640
O   -3.6607066   0.6718388  -3.0489395
H   -2.8260187   1.0563164  -3.3160057
H   -3.4957777  -0.2706638  -3.0305421
O   -1.4825779  -0.1503578  -0.5190919
H   -0.6602796  -0.0617716  -0.0376054
H   -1.7748308  -1.0423875  -0.3327520
O   -2.8631091  -2.0658753  -2.9617696
H   -2.9812368  -2.5060400  -3.8032874
H   -1.9248586  -2.1328776  -2.7855653
O   -4.1207545   1.4399779  -0.6479153
H   -3.3467703   1.8729075  -0.2408453
H   -3.9317342   1.1652604  -1.5649688
H   -4.4302602   0.6876050  -0.1090953
52
   Energy =    -1000.7836841378  kJ/mol
O   -1.7762492   4.6267328  -0.8666400
H   -2.4724890   5.1858095  -1.2109286
H   -1.5663767   5.0034856  -0.0123203
O    0.0465916  -1.3206401   1.0731979
H    0.8615950  -1.0820057   1.5144171
H   -0.0965819  -2.2361397   1.3123903
O    2.4787282  -0.5331187   2.1508984
H    2.9481676  -0.1463033   1.4120806
H    3.0763771  -1.1973209   2.4936847
O   -0.3369455   2.5920921   2.1657783
H   -0.6472451   3.4967342   2.1313103
H   -1.1355291   2.0650338   2.1838067
O    2.0103352   5.3767521   0.5055642
H    2.5278257   6.1806679   0.4634430
H    2.5991136   4.7327090   0.8985016
O    1.1163986   2.1014262  -3.6798971
H    1.1659147   2.9108424  -3.1717192
H    1.8632674   1.5837012  -3.3798987
O    3.6248418   3.4218573   1.5475336
H    4.4225960   3.7367896   1.9721006
H    3.1367557   2.9869216   2.2464286
O    0.8246358   4.0907190  -1.7349531
H   -0.0631368   4.4363274  -1.6440370
H    1.3574925   4.6452558  -1.1653884
O    0.4745811  -1.2932799  -1.7496976
H    1.3634441  -0.9841699  -1.9235505
H    0.3809540  -1.2323271  -0.7992399
O    2.1684938   2.0918052   3.3316381
H    2.2894279   1.1575124   3.1633432
H    1.2468565   2.2543164   3.1315726
O    0.7814008   1.7553329  -0.2297264
H    0.7639495   2.5269500  -0.7955478
H    0.4005212   2.0544160   0.5957015
O   -0.5617013   5.3163999   1.5390696
H    0.3535191   5.4521583   1.2945446
H   -0.7528232   6.0232756   2.1552273
O    2.8659494   0.1211374  -2.5188914
H    3.2939012   0.4077914  -1.7123321
H    3.5643055  -0.2898285  -3.0280643
O    3.2796367   0.9772303   0.0511753
H    2.3956644   1.3387187  -0.0102279
H    3.8127764   1.7013698   0.3786435
O   -2.0250341   0.5434494   1.3892496
H   -2.8015068   0.1037218   1.7350546
H   -1.3653828  -0.1471908   1.3281959
O   -2.3511658   1.8155862  -1.1477243
H   -2.2428063   1.4003211  -0.2923504
H   -2.1609999   2.7403668  -0.9912986
O   -0.7961784   0.6360215  -2.8212415
H   -0.3807705  -0.1552626  -2.4294620
H   -1.3497882   1.1054734  -2.1690784
H   -0.1282403   1.2301940  -3.2123980
52
   Energy =    -1000.7808172425  kJ/mol
O    2.7342544  -0.9740017  -0.5910405
H    2.3794454  -0.4097937   0.0957136
H    3.4877668  -1.4017307  -0.1846930
O   -3.2849458  -0.7908934  -2.6474785
H   -4.0745069  -1.2642137  -2.9090361
H   -2.5659460  -1.3815081  -2.8712304
O   -0.9758191  -2.2454271  -3.2081115
H   -1.0486120  -3.0989336  -3.6348186
H   -0.5465023  -2.4304853  -2.3730715
O   -0.9627282  -1.2168551   1.3139767
H   -1.1202698  -1.6126782   2.1709224
H   -0.2593863  -0.5861048   1.4666710
O    0.6690634   3.3766098   0.7868361
H    0.8775521   4.1072542   1.3686802
H    1.1554236   3.5629145  -0.0160309
O   -0.2536452   4.3926642  -3.6848198
H    0.4798151   4.1502444  -3.1199128
H   -0.2639688   3.7207731  -4.3662206
O    2.8649355   0.7177344  -2.7992318
H    2.9803303   0.1322170  -2.0510976
H    3.7155440   0.7172054  -3.2377705
O    1.4221655   3.1240482  -1.8329923
H    2.1939767   2.6398459  -2.1257496
H    0.7277815   2.4667677  -1.7921948
O   -3.2330741   1.7836733  -3.8592269
H   -3.2469991   0.9173810  -3.4527851
H   -2.5228496   1.7371678  -4.4989689
O    0.2915185  -2.5708321  -0.8921974
H    1.1487984  -2.1484459  -0.8420742
H   -0.1777903  -2.2534699  -0.1209116
O   -0.3320888   1.0834127  -1.5477626
H   -0.2446553   0.5859839  -2.3606409
H   -1.2221193   0.8990925  -1.2482245
O    1.0082509   0.5769343   0.7596265
H    1.1164101   1.4460778   1.1452979
H    0.5759111   0.7385476  -0.0787140
O   -0.8148547   2.0676999  -5.3094955
H   -0.2912066   1.3157007  -5.0335586
H   -0.7524089   2.0661190  -6.2644558
O    0.4047583   0.0315931  -3.9403871
H    1.3416755   0.0259703  -3.7454365
H    0.1530237  -0.8916904  -3.9350385
O   -2.6275244   0.4694572  -0.2109997
H   -3.1188941  -0.0414547  -0.8539431
H   -2.2758175  -0.1822169   0.3951971
O   -2.1128083   3.2693439  -0.0245282
H   -2.3842091   2.3632627   0.1211078
H   -1.2066692   3.3005710   0.2817202
O   -2.4369683   3.8077060  -2.5055633
H   -1.6150386   4.1185665  -2.9298072
H   -2.8175086   3.0474329  -2.9844782
H   -2.2921031   3.5970133  -1.5638584
52
   Energy =    -1000.3839816862  kJ/mol
O   -0.4691262   2.6133471  -2.3104482
H    0.4284846   2.7991878  -2.5854196
H   -1.0028424   3.2471828  -2.7892493
O    0.2381191  -1.4747982  -3.9425039
H   -0.0280926  -1.7064513  -4.8320653
H    0.4766902  -2.3089209  -3.5385553
O    0.1727981   2.1120833   0.3610588
H    0.4721127   1.2601175   0.0441735
H   -0.2834938   2.4991037  -0.3858442
O    2.6989247   3.1140609   0.1738993
H    2.8946572   3.9850738   0.5186841
H    1.7833762   2.9634063   0.4082611
O    2.3571629  -0.0711115  -2.8145054
H    2.4346500   0.8764091  -2.9242862
H    1.7053401  -0.3353349  -3.4634771
O    1.0830451  -3.5578586  -2.3619483
H    1.9549307  -3.2713666  -2.0906751
H    1.2137582  -4.4478312  -2.6886197
O    3.4381206  -2.4440023  -1.7374357
H    3.4505311  -1.5842313  -2.1575441
H    3.8318977  -2.2966831  -0.8777335
O   -1.5577465  -0.0316515  -2.3170844
H   -1.0117385  -0.5547668  -2.9036651
H   -1.1584642   0.8379867  -2.3295112
O   -1.2187338   0.2506288   1.9526452
H   -0.4505026  -0.0321743   2.4483210
H   -0.9734529   1.1042627   1.5962780
O    1.2727335  -0.3977893   3.2225996
H    2.0039491   0.1054002   2.8648631
H    1.3566663  -0.3017858   4.1710667
O    2.3097570   2.7669480  -2.5678856
H    2.8352274   3.3546109  -3.1104576
H    2.5826721   2.9600771  -1.6711863
O    3.2347548   0.5440602   1.4990061
H    2.6393476   0.3962987   0.7644940
H    3.5309913   1.4474748   1.3897488
O   -0.5545008  -3.4039215  -0.0686786
H   -0.0891242  -3.5301505  -0.8953238
H    0.1379954  -3.3309881   0.5878128
O    4.3231684  -1.9596784   0.9509982
H    4.2612203  -1.0432689   1.2197125
H    5.1831010  -2.2430089   1.2609839
O    1.3786179  -0.2540381  -0.2927791
H    1.6821614  -0.3703315  -1.1928838
H    1.3430894  -1.1409601   0.0649338
O    1.5827364  -2.4806546   1.3933194
H    2.5255685  -2.6383780   1.3481280
H    1.4598323  -1.9927505   2.2073805
O   -1.8405641  -1.2215090  -0.0599237
H   -1.3611480  -2.0714087  -0.0558941
H   -1.5870087  -0.6678314   0.7025305
H   -1.7115892  -0.7457131  -0.9020456
52
   Energy =    -1000.3089828711  kJ/mol
O    1.2939124   2.2297581  -2.5713896
H    1.3549472   3.1252321  -2.9034322
H    0.5109014   2.2307271  -2.0211677
O    2.9229788  -3.4785011  -0.5499473
H    2.9185239  -2.8145704  -1.2391696
H    3.7557389  -3.9362670  -0.6631392
O    0.4661711  -4.7324507  -0.9259609
H    1.3720883  -4.4412131  -0.8242460
H    0.5183790  -5.6879337  -0.9126274
O   -1.0941352  -1.2359911  -4.3692228
H   -0.2656779  -0.7790696  -4.5132107
H   -1.4961420  -1.2829172  -5.2364250
O   -2.1453831  -0.1181594  -2.0298487
H   -1.9671638  -0.4054452  -2.9251453
H   -2.7100294  -0.8002803  -1.6668929
O    0.3289989   1.1289980   1.6265785
H    0.0773665   0.2706594   1.9668538
H   -0.0294314   1.1499172   0.7394813
O   -3.1234500  -2.5632184  -1.0516451
H   -4.0159741  -2.9075847  -1.0258822
H   -2.6914334  -3.0676696  -1.7406603
O   -0.8926935   2.0348100  -0.9089132
H   -1.4019064   2.7961503  -0.6315787
H   -1.5394426   1.4370722  -1.2834481
O    2.9231878  -1.8619335   1.8507757
H    2.0372032  -1.9849593   2.1909920
H    2.9603811  -2.4169186   1.0720207
O   -1.4282098  -3.6425171  -2.8134654
H   -0.6538706  -3.9683011  -2.3550826
H   -1.0972456  -2.9427109  -3.3761245
O    0.1522410  -0.8288739  -0.6417258
H   -0.1338809  -1.6022674  -0.1560840
H   -0.6047881  -0.5865724  -1.1746875
O    1.3601507   0.0574753  -4.3218070
H    1.3138002   0.8767214  -3.8293248
H    1.8514489   0.2801859  -5.1122988
O    0.2204014  -1.5675220   2.6791701
H   -0.3483082  -2.1588234   2.1864396
H   -0.0238600  -1.7065625   3.5939681
O   -0.9747637  -2.9820153   0.6987929
H   -1.8473862  -2.9248577   0.3100588
H   -0.5785802  -3.7498147   0.2872422
O    2.3785159  -1.3128748  -2.0255868
H    1.5331439  -1.1563183  -1.6052448
H    2.2177950  -1.1516912  -2.9551243
O    3.4533454   1.0636985  -1.0794003
H    2.8289289   1.6659798  -1.4833961
H    3.2533140   0.2131699  -1.4698356
O    2.8086711   0.6511087   1.3461738
H    1.8828881   0.9212526   1.4949475
H    2.9427628  -0.2903694   1.5648609
H    3.0928355   0.8470174   0.4334548
52
   Energy =    -1000.2514757572  kJ/mol
O   -4.8468868   0.7742348  -1.4676253
H   -5.7770869   0.9158822  -1.2929395
H   -4.7644994  -0.1731248  -1.5752045
O   -3.2147054   1.9517764  -3.4032062
H   -3.6546140   2.4858864  -4.0643100
H   -3.8996435   1.7440307  -2.7679482
O   -4.3861716  -1.9607949  -2.0663226
H   -5.0997781  -2.5329277  -2.3478916
H   -3.8662909  -2.5007226  -1.4712987
O    1.1116882  -1.9777948   1.0530312
H    1.7272587  -2.4873303   1.5796219
H    1.5313231  -1.1235365   0.9530288
O    0.6704605   0.8934200  -1.7150850
H    0.8475223   0.2644080  -2.4142591
H   -0.1516771   0.5951483  -1.3265299
O    1.9479676   0.6185000   0.6033620
H    1.7148009   0.7572290  -0.3143736
H    2.8568471   0.9113316   0.6669143
O    0.0902541   2.3614890   1.8878773
H    0.7548270   1.8031112   1.4848781
H   -0.5045466   1.7508622   2.3228466
O   -0.1321256  -3.1224205  -1.2625269
H    0.0858856  -2.6087035  -2.0399697
H    0.4211074  -2.7585501  -0.5715979
O   -0.9074801   3.1895373  -2.1848697
H   -1.6616545   2.8048930  -2.6310995
H   -0.2351839   2.5093776  -2.2202522
O   -2.6529145  -3.3508147  -0.4160638
H   -1.7837334  -3.3407154  -0.8164056
H   -2.8427585  -4.2785918  -0.2780777
O   -2.1639053   0.8135432   2.7534867
H   -2.4335362   0.7917790   3.6714610
H   -2.0616743  -0.1067125   2.5115579
O   -2.2756067  -0.6682797  -3.3730441
H   -3.0555750  -1.2173911  -3.2957317
H   -2.6076887   0.1804990  -3.6648446
O    0.3485189  -1.3358527  -3.4265847
H   -0.5536246  -1.1675063  -3.6979660
H    0.7904919  -1.6204849  -4.2262695
O   -3.7124697   2.1654947   0.7672062
H   -3.3681289   1.6231882   1.4765611
H   -3.8557874   1.5537233   0.0453703
O   -1.7471736   0.2179614  -0.7409936
H   -1.7098552  -0.4317974  -0.0393725
H   -2.0222841  -0.2772965  -1.5122815
O   -1.5979462  -1.5012101   1.4478048
H   -2.0741096  -2.2634291   1.1189554
H   -0.6824060  -1.7793148   1.4649868
O   -1.5708273   3.4546398   0.2664052
H   -1.3067530   3.3558070  -0.6677695
H   -2.4349975   3.0347116   0.4368628
H   -0.8840803   3.1091477   0.8674039
52
   Energy =    -1000.2460569540  kJ/mol
O   -2.1664784   3.1681828   0.5858773
H   -2.5559535   3.9884865   0.2837808
H   -1.3240752   3.1218679   0.1341440
O    2.1321162   0.4504184   4.7546367
H    2.6066090   0.7553255   5.5277728
H    1.9333514   1.2482719   4.2649699
O    3.1939484  -1.2298625   2.8390324
H    3.9317916  -1.7483866   3.1593001
H    2.9512584  -0.6747865   3.5798721
O    2.5746713   2.7374303   0.6523610
H    3.2491957   3.3737920   0.4159039
H    2.9950930   1.8862036   0.5319037
O   -0.8034122   0.1079242  -1.9920260
H   -1.1278398  -0.0215754  -2.8829962
H   -1.5935842   0.1744587  -1.4562531
O   -3.1740218  -0.6047754   2.4118014
H   -2.6041437  -1.3502715   2.5997527
H   -2.8362854  -0.2453562   1.5916775
O    1.3415541  -1.4398919  -1.0114443
H    1.6744755  -1.9934191  -1.7175761
H    0.5826523  -0.9973241  -1.3909876
O   -2.9115641   0.6022546  -0.2051734
H   -3.8286702   0.5065156  -0.4613016
H   -2.8239801   1.5250515   0.0327892
O   -0.4945643  -0.5002448   5.3526329
H    0.3972703  -0.1897164   5.1975380
H   -0.5742394  -1.2829813   4.8078148
O    3.3419232   0.2000932   0.3567749
H    3.3949275  -0.2612737   1.1935439
H    2.7093724  -0.3034815  -0.1552243
O   -0.3342789   0.4860911   1.7231203
H    0.0742980  -0.3774265   1.6660815
H   -0.1985524   0.8733315   0.8585543
O    0.1249075   2.2190592  -0.4261168
H    0.1504959   1.7790191  -1.2755644
H    1.0237360   2.5141318  -0.2815804
O   -1.2445645  -2.4752381   3.4086022
H   -1.4972794  -3.3628329   3.6619043
H   -0.5454169  -2.5987307   2.7668909
O    0.8124780  -2.0554969   1.6804280
H    0.9908952  -2.1569851   0.7456988
H    1.6763367  -1.9568383   2.0802603
O    1.1694809   2.2725086   3.0672584
H    1.7699522   2.6556774   2.4281439
H    0.6995697   1.5963021   2.5796320
O   -1.4990919   3.1634321   3.3907966
H   -0.5433701   3.1183164   3.3705043
H   -1.7561238   3.2218989   2.4708143
O   -2.3465045   0.9219234   4.2866039
H   -2.0148360   1.7723529   3.9417107
H   -2.7359627   0.3787098   3.5756700
H   -1.6470419   0.4351373   4.7619743
52
   Energy =    -1000.2127309810  kJ/mol
O    0.4646660   3.0531951  -0.4975114
H   -0.2914604   2.8678079   0.0590456
H    0.3365656   3.9576413  -0.7828508
O    3.4988959  -1.3562146   1.5290341
H    2.7102608  -0.8801242   1.2697200
H    4.1746074  -1.0479326   0.9255215
O    2.3430846  -3.7747195   1.2309460
H    2.8243626  -4.5592749   1.4930445
H    2.9622051  -3.0574134   1.3651587
O    2.4719472  -1.0290359  -2.4086220
H    2.6671917  -1.1539962  -3.3371239
H    1.7373097  -0.4158042  -2.3983293
O   -2.1447805  -0.2283462  -0.9192402
H   -2.9449436  -0.2257264  -1.4442007
H   -2.0115415  -1.1477608  -0.6895112
O   -0.2074748   1.5723661   3.4060031
H   -0.5623767   1.4638635   2.5238903
H   -0.1661525   0.6837998   3.7589814
O   -1.4377091  -2.7864711  -0.2674598
H   -2.0009862  -3.5073872  -0.5482626
H   -0.6007567  -2.9532105  -0.7005418
O   -1.6083122   1.8452091   0.9239629
H   -1.8796367   1.1001535   0.3881211
H   -2.4284774   2.2328847   1.2287381
O    3.2587183  -0.2390316   4.0684145
H    2.4396918  -0.6712984   4.3096454
H    3.5506354  -0.6997681   3.2820573
O    1.0181176  -3.2365116  -1.2048780
H    1.5330822  -2.5619106  -1.6471182
H    1.5694270  -3.5197204  -0.4756990
O    1.0951709  -0.2059980   1.0670251
H    0.5916910  -0.9803770   1.3174174
H    0.8637498  -0.0552902   0.1507377
O    0.4427878   0.5250805  -1.6108540
H    0.4615675   1.4767033  -1.5112918
H   -0.4880577   0.3061175  -1.6487110
O    0.4667202  -1.0121349   4.3925174
H    0.1933316  -1.6742931   3.7579652
H    0.1212204  -1.3240323   5.2286999
O    0.0265277  -2.5421805   2.1543812
H    0.7356397  -3.1470063   1.9371319
H   -0.6919878  -2.7971749   1.5759656
O    4.2248925   0.2387431  -0.6423441
H    5.0341544   0.5473399  -1.0494245
H    3.7445833  -0.1842999  -1.3538137
O    2.9728801   2.4236974   0.7490626
H    3.3243491   1.6745153   0.2683890
H    2.1644272   2.6466972   0.2880570
O    2.3069082   1.9551437   3.1875149
H    2.7502318   1.1710419   3.5627936
H    2.5626720   2.0952598   2.2563125
H    1.3377598   1.8944187   3.2836894
52
   Energy =     -999.8546027030  kJ/mol
O   -1.7226208   4.0752817  -2.3567688
H   -2.4685790   4.5585341  -2.7115429
H   -1.8536397   4.0937064  -1.4089577
O    0.7463766  -1.7989684  -0.3653496
H    0.5254314  -2.7213091  -0.2375912
H    1.3247203  -1.5871003   0.3670995
O    2.5568266  -0.6862634   1.4644196
H    2.2050147   0.1637037   1.7283052
H    2.8380935  -1.0941868   2.2831618
O   -1.2445101   1.7463867   1.8052497
H   -0.3285726   1.7661507   2.0818706
H   -1.7375805   1.6252232   2.6164539
O    1.0518907   5.5487314   0.5289498
H    1.0969818   6.4395598   0.8757101
H    1.8352951   5.1182680   0.8707540
O    2.8568570   3.1261159  -3.5167243
H    3.3980075   2.9471208  -2.7479798
H    2.2614517   3.8202271  -3.2346721
O    3.2586893   3.9596015   1.2642169
H    3.9917624   4.3507945   1.7390043
H    3.6526357   3.5972302   0.4709045
O    0.9775584   4.4875442  -2.0588777
H    1.0469082   5.0973931  -1.3246256
H    0.0606067   4.5392149  -2.3279150
O    2.3039198  -0.9262639  -2.6128346
H    3.0094481  -0.6079436  -2.0500261
H    1.6680167  -1.3077510  -2.0078998
O    1.5194454   1.7671354   1.7595147
H    1.4856836   1.9586961   0.8224897
H    2.0919934   2.4428487   2.1220773
O    1.3523864   1.9824558  -0.8566133
H    0.5242967   1.5121014  -0.9508759
H    1.1867817   2.8404172  -1.2469062
O   -1.5228548   4.1871315   0.3222568
H   -1.5241299   3.3938704   0.8575944
H   -0.6931863   4.6160556   0.5308846
O    4.3090409   2.7328101  -1.0362790
H    5.2442285   2.8612490  -1.1936919
H    4.2186627   1.7927360  -0.8815413
O    4.2073160  -0.0502358  -0.6644225
H    5.0222239  -0.5518304  -0.6510373
H    3.7569105  -0.3026975   0.1413375
O   -0.9354313   0.4176079  -0.6785100
H   -0.5700296  -0.4481967  -0.4976368
H   -1.2829880   0.7119676   0.1631597
O   -1.0562576   1.5002690  -3.2487371
H   -1.2488146   1.0250537  -2.4406879
H   -1.3238527   2.4009410  -3.0669840
O    1.3776615   1.0814292  -3.9121646
H    1.9392659   1.8671320  -3.7726757
H    1.7248114   0.3073900  -3.4299448
H    0.4493803   1.2619344  -3.6715454
52
   Energy =     -999.8523913784  kJ/mol
O   -3.3147404  -1.9108814   0.8380257
H   -3.8377248  -1.8897610   0.0368437
H   -2.6783200  -1.2047137   0.7278096
O    1.5175098   1.4716526  -1.1035663
H    2.3279010   1.9002699  -1.3781651
H    1.7160600   0.5362424  -1.1414734
O    1.9930974  -1.2220388  -0.9582151
H    1.3325458  -1.7305834  -1.4282207
H    2.8288090  -1.5814340  -1.2553218
O   -1.8742233  -0.3948382  -2.1707367
H   -1.6994716   0.4253831  -2.6317681
H   -2.8225678  -0.5074474  -2.2324872
O   -4.9528917   1.2869777   0.0448644
H   -4.9182763   0.9234491   0.9294547
H   -5.7038550   1.8800395   0.0583955
O   -2.2899835   1.3605546   3.4916031
H   -2.9792712   0.8096034   3.1212161
H   -1.5192924   0.7939235   3.5201637
O   -1.1263260  -3.5921328   0.5449711
H   -2.0015567  -3.2392208   0.7039539
H   -1.2007663  -4.5225549   0.7562164
O   -4.5286557  -0.0751247   2.4254977
H   -4.2638649  -0.9164856   2.0542176
H   -5.1730812  -0.3009088   3.0960113
O    1.0290751   2.4308354   1.5353535
H    1.0422760   1.6956734   2.1479005
H    1.1853466   2.0326723   0.6792597
O   -0.0684460  -2.5375844  -1.9337357
H   -0.4734655  -3.0128692  -1.2085358
H   -0.7273478  -1.8956799  -2.1976642
O   -1.4858003   0.0414276   0.5418996
H   -0.6835604  -0.3974044   0.8241919
H   -1.4627535  -0.0078128  -0.4135560
O   -4.5470880  -0.9301866  -1.5443918
H   -4.9081032  -0.1477093  -1.1281605
H   -5.2568623  -1.2573067  -2.0967180
O    0.4016741   0.3355026   3.3760876
H    0.8574921   0.2439844   4.2125716
H    0.5804701  -0.4835557   2.9145396
O    0.6221392  -1.5622803   1.4521445
H    1.2961236  -1.5413263   0.7730589
H    0.1594696  -2.3870967   1.3056314
O   -0.8531682   2.1597712  -2.4310589
H   -0.6896111   2.8068706  -3.1168888
H    0.0098863   1.9829544  -2.0572621
O   -2.6963033   2.9929204  -0.4193694
H   -2.1134840   2.6752138  -1.1087427
H   -3.3753328   2.3220122  -0.3511614
O   -1.4290389   3.0718184   1.8004199
H   -1.9075736   3.0189416   0.9516595
H   -1.8137677   2.4670848   2.4625880
H   -0.4750129   2.9055865   1.6804741
52
   Energy =     -999.8444536408  kJ/mol
O   -1.5928098   0.8286057   2.2809642
H   -1.3957749   0.6786391   3.2053767
H   -2.0968353   0.0597030   2.0152609
O   -3.6620155  -5.0091170   0.6820050
H   -3.8366375  -5.9494439   0.6481858
H   -2.7978020  -4.9110546   0.2827931
O   -1.2141868  -4.2778566  -0.3940981
H   -0.5727185  -4.8790948  -0.7720960
H   -0.7216840  -3.7810684   0.2589669
O   -1.1880240  -2.6654311   4.0023104
H   -0.6083893  -3.1095027   4.6209179
H   -1.4155265  -1.8426653   4.4349190
O   -4.5764224   0.6173035   4.3572069
H   -4.4656256   1.3033659   3.6992603
H   -5.1751677   0.9962070   5.0004700
O   -4.7334977   1.0208592  -0.2017550
H   -4.5040471   1.4890561   0.6007382
H   -3.8917759   0.8068164  -0.6036770
O    0.0148163   0.1393705   0.2409173
H   -0.2877558   0.5798620   1.0348119
H    0.9022196   0.4711923   0.1057841
O   -3.8795401   2.2708396   2.2552213
H   -2.9577236   2.0140807   2.2417908
H   -3.8621140   3.2276820   2.2556819
O   -5.2634446  -3.1171484  -0.8132829
H   -4.9705970  -3.8404787  -0.2593110
H   -4.4641389  -2.7945268  -1.2290676
O   -0.0138513  -2.6162592   1.3340725
H   -0.4094699  -2.5208327   2.2002312
H   -0.0064223  -1.7293476   0.9746508
O   -3.0924279  -1.1311305   1.3498923
H   -2.8698724  -1.4745125   0.4847859
H   -3.2637859  -1.9092045   1.8800701
O   -1.9391692  -0.1090287   4.9260548
H   -2.8729007   0.0996209   4.9045565
H   -1.6379757   0.2253625   5.7706353
O   -2.1420842   0.5284162  -1.5191608
H   -1.9934266   1.1608413  -2.2218632
H   -1.3339584   0.5446820  -1.0067942
O   -2.7276436  -2.1486079  -1.2280512
H   -2.0388675  -2.8103300  -1.2877391
H   -2.3831604  -1.3992502  -1.7134846
O   -3.6762925  -3.3399003   2.8967794
H   -3.6589934  -4.0809631   2.2914879
H   -2.8706819  -3.4271121   3.4059327
O   -5.8636684  -1.5766208   3.0360014
H   -5.4697955  -0.8298265   3.4865719
H   -5.2275096  -2.2836496   3.1421314
O   -6.0395977  -1.0901625   0.5214092
H   -5.9690600  -1.2613115   1.4794896
H   -5.5173994  -0.3078498   0.2616375
H   -5.7844672  -1.8753764   0.0012812
52
   Energy =     -999.8016674062  kJ/mol
O    0.4676592   2.2261697  -0.3973920
H    0.0172204   1.4199732  -0.6483968
H    1.2200521   1.9310467   0.1151103
O   -1.6253606  -2.6547216  -3.9109107
H   -1.2747462  -1.9704915  -4.4807792
H   -1.6695740  -3.4316179  -4.4679820
O   -0.6283691  -0.4159479  -5.0998419
H   -0.4667209  -0.3475315  -6.0406077
H    0.2190089  -0.2284889  -4.6965293
O    2.2003074  -1.2092380  -1.4262963
H    3.0539178  -1.6386818  -1.4790093
H    2.1940191  -0.7928070  -0.5646717
O   -0.4880930  -0.6566268   2.3106477
H   -0.4994697  -0.8090389   3.2553658
H   -1.0670325   0.0944225   2.1817862
O   -4.6451908   0.5208607   0.3250917
H   -3.9272100   0.9265516   0.8106529
H   -4.5620027   0.8696220  -0.5622056
O    0.4920460   2.9053896  -3.0119838
H    0.6091729   2.9232270  -2.0623447
H    0.8264088   3.7507899  -3.3109004
O   -2.0769731   1.2824527   1.2541239
H   -1.8023812   1.0074028   0.3795965
H   -1.7433498   2.1752347   1.3406518
O   -4.1065695  -1.9537323  -2.7093583
H   -4.2084701  -1.0173294  -2.8785240
H   -3.2869130  -2.1882891  -3.1440969
O    1.5264094   0.3595536  -3.7698303
H    1.3383723   1.2582559  -3.4999645
H    1.7846364  -0.0844017  -2.9623195
O   -1.2796548   0.2769449  -1.1255708
H   -0.9978857  -0.6263041  -1.2690936
H   -1.5431799   0.5866093  -1.9918928
O    1.8945006   0.1172524   1.0166775
H    1.1505717  -0.1964749   1.5304831
H    2.6191335   0.1529640   1.6407633
O   -4.4273415   0.8817452  -2.5481331
H   -5.1791498   1.2931094  -2.9740616
H   -3.6660887   1.3107989  -2.9383359
O   -1.9124668   1.4869677  -3.5024224
H   -1.5935472   0.9278723  -4.2106271
H   -1.2564649   2.1799680  -3.4298741
O   -0.3616258  -2.2644991  -1.4887602
H   -0.6402268  -2.5925057  -2.3435376
H    0.5859169  -2.1576394  -1.5699705
O   -1.8692184  -2.6640484   0.7949207
H   -1.2595583  -2.7258502   0.0598381
H   -1.4597668  -2.0405507   1.3944632
O   -4.1233005  -1.9335158  -0.1534973
H   -4.1379417  -2.0346756  -1.1239292
H   -3.2598552  -2.1964085   0.2173601
H   -4.3613750  -1.0251783   0.1118877
52
   Energy =     -999.6820651608  kJ/mol
O   -0.1845701   0.1606648   1.1775708
H    0.1402282  -0.4526570   1.8365045
H   -1.1361006   0.1382563   1.2772644
O   -0.1455426   2.7877864   1.8142621
H    0.6824504   3.2610131   1.8938570
H    0.1094327   1.8962312   1.5776861
O   -0.7315259  -1.6329688   3.3791997
H   -1.3945848  -1.1347932   3.8567196
H   -0.1520729  -1.9749682   4.0597303
O   -4.3328359  -1.9756466   1.5381126
H   -3.6433116  -2.6338417   1.6228867
H   -4.7316906  -2.1542792   0.6867275
O   -4.2065566   3.7547859   1.9238162
H   -3.6750293   3.4562488   2.6615191
H   -4.5308720   4.6137193   2.1938241
O   -5.7948305   1.5083477   1.5427400
H   -5.3755788   2.3629583   1.6413300
H   -6.7307653   1.7036274   1.5009892
O   -4.9885723   0.6846079  -1.1073124
H   -5.2045563   0.8635414  -0.1923343
H   -4.9573905  -0.2701927  -1.1641878
O   -5.0291526  -0.3179888   3.6484040
H   -5.0184225  -1.0610051   3.0453593
H   -5.3542912   0.4128034   3.1229720
O   -2.1198860   3.5959700  -0.0551769
H   -2.8572460   3.7445683   0.5364904
H   -1.3865140   3.3872002   0.5231240
O   -1.9122107  -3.3994306   1.6000447
H   -1.7892738  -4.2925591   1.9210734
H   -1.4397299  -2.8519876   2.2268775
O   -2.0065866  -2.7606324  -1.1419825
H   -1.5499348  -3.4221381  -1.6613385
H   -1.8496398  -3.0182258  -0.2337619
O   -2.6072233  -0.0820134   4.7425558
H   -3.4954517  -0.1969612   4.4053785
H   -2.6907829  -0.2099049   5.6872847
O   -2.4325223   2.3214156   3.3083566
H   -2.3500440   1.7110816   4.0408462
H   -1.5302146   2.5243902   3.0624025
O   -0.8235869  -0.1737960  -1.5324972
H   -0.3500733  -0.0845322  -0.7056550
H   -1.2245764  -1.0415393  -1.4868879
O   -2.8264957   0.3976053   1.2500057
H   -2.9689184   0.9937670   1.9849603
H   -3.4062050  -0.3431831   1.4261330
O   -4.7458554  -2.1586269  -1.2195605
H   -5.2980282  -2.6474877  -1.8294552
H   -3.8561749  -2.4544300  -1.4114470
O   -2.6608446   1.6275642  -1.5920343
H   -1.9676924   0.9415325  -1.5590772
H   -3.5386462   1.2548440  -1.3853227
H   -2.4464722   2.3766452  -1.0045756
52
   Energy =     -999.6519692270  kJ/mol
O   -2.2118103   1.6542048  -1.7216526
H   -2.5205907   2.5471681  -1.8737132
H   -1.8817929   1.3662797  -2.5725574
O    1.2651577  -4.7720607  -2.4064197
H    1.8728594  -5.4883605  -2.5893531
H    1.3285701  -4.2020454  -3.1725219
O    1.1237459  -2.8965179  -4.4168724
H    1.5458365  -3.0400685  -5.2636805
H    1.4659008  -2.0542441  -4.1179477
O    2.2055729  -0.4518310  -0.7207575
H    2.9962127  -0.0342316  -0.3796553
H    1.4859462   0.0632477  -0.3565013
O   -1.9190109  -0.6377019   1.8642917
H   -2.6915819  -0.5265995   1.3105394
H   -2.2133208  -0.3872842   2.7398052
O   -4.1614764  -2.9498686  -0.9280411
H   -3.7678601  -2.0808771  -0.8520734
H   -4.0037531  -3.2061299  -1.8365040
O   -1.0096995   0.6454682  -3.9969353
H   -1.1090192   1.0995127  -4.8334940
H   -1.3148387  -0.2450095  -4.1695351
O   -3.7209272  -0.2027361  -0.2298218
H   -4.6404604   0.0568383  -0.1756823
H   -3.3204900   0.4507334  -0.8029526
O   -1.4008334  -5.6302254  -1.8702953
H   -0.5030467  -5.3606332  -2.0630395
H   -1.9251920  -5.2324742  -2.5650567
O    1.7030013  -0.4608850  -3.5191154
H    1.9319517  -0.4021689  -2.5917614
H    0.9093347   0.0670396  -3.6042045
O   -1.1782247  -1.8725701  -1.3051759
H   -0.4469564  -2.4148456  -1.0101586
H   -0.9671902  -0.9936027  -0.9909594
O   -0.2647047   0.5004494  -0.0654869
H   -0.7811913   1.1959985  -0.4720632
H   -0.6953953   0.3413254   0.7741776
O   -3.2422420  -4.0540094  -3.4015728
H   -2.7415543  -3.3628284  -3.8345071
H   -3.8287128  -4.3867572  -4.0806767
O   -1.5021135  -2.0296008  -3.9421784
H   -1.3234344  -1.9930774  -3.0027152
H   -0.7054137  -2.3976720  -4.3238119
O    1.1048907  -3.0097451  -0.2603236
H    1.4159611  -3.6719414  -0.8772374
H    1.7143587  -2.2793464  -0.3648107
O   -0.9021070  -3.3294022   1.6732003
H   -1.2165652  -2.4306284   1.7689755
H   -0.0788090  -3.2456153   1.1925640
O   -2.5379592  -4.5765582   0.1735215
H   -2.0754964  -5.0446418  -0.5470419
H   -1.9083935  -4.1072172   0.7527898
H   -3.2175213  -3.9700514  -0.1765220
52
   Energy =     -999.6278604663  kJ/mol
O   -0.6945067   0.9573883  -0.9675896
H   -1.2346253   0.4952032  -0.3268805
H    0.2007624   0.6841688  -0.7683523
O   -1.5152701   3.3559486  -0.0376081
H   -1.1510699   4.1667448  -0.3923177
H   -1.0673826   2.6608196  -0.5193173
O    1.5107311  -0.2086209   0.3530652
H    1.2653401  -1.1296894   0.2678160
H    2.4374337  -0.1842194   0.1154143
O   -3.3477518  -2.1298428   2.2728041
H   -3.6893359  -2.7824854   1.6618793
H   -4.1268735  -1.7004896   2.6256164
O   -4.5512976   2.1913766   2.5651038
H   -3.6258797   2.2322722   2.8054793
H   -4.9669994   2.8716464   3.0945151
O   -5.5748549  -0.4226945   2.5569798
H   -5.2656921   0.4798125   2.6328131
H   -6.3481407  -0.4594958   3.1195862
O   -5.8368518  -1.1528826  -0.1856399
H   -5.3458546  -1.9740516  -0.2069631
H   -5.8132011  -0.8829486   0.7321987
O   -0.6066147  -2.2342247   2.7635980
H   -0.3532808  -1.3395300   2.9898602
H   -1.5620918  -2.2339799   2.8175853
O   -4.2759540   2.7671332  -0.2643104
H   -4.4570845   2.5997512   0.6603659
H   -3.3601173   3.0441562  -0.2830907
O    0.2590909  -2.6633514   0.3244047
H   -0.0964563  -2.5714333   1.2081403
H    0.7791106  -3.4660654   0.3572824
O   -4.1859674  -3.4687593  -0.0338155
H   -3.4146457  -3.4058372  -0.5968029
H   -4.5387447  -4.3413838  -0.2068066
O    0.4376881   0.4570960   2.8923784
H    0.9307833   0.3477707   2.0795091
H    1.1059060   0.6154179   3.5589145
O   -1.8310972   2.1384225   2.4440754
H   -1.5435642   2.7256445   1.7452575
H   -1.0261605   1.7269098   2.7580584
O   -2.5075379  -0.3337639  -2.6660013
H   -1.7750009   0.2067355  -2.3708722
H   -2.3351691  -1.1970942  -2.2907667
O   -2.5874320   0.0692873   0.7092959
H   -2.4436213   0.7074447   1.4078121
H   -2.7710029  -0.7506300   1.1674320
O   -1.8727235  -2.8794562  -1.4655976
H   -1.5542731  -3.4557865  -2.1600644
H   -1.1378119  -2.8086620  -0.8567098
O   -4.6480439   0.6108081  -1.5993516
H   -4.4757270   1.4196637  -1.0814279
H   -3.8266196   0.2593275  -1.9916640
H   -5.1012466  -0.0651104  -1.0609028
52
   Energy =     -999.5731055064  kJ/mol
O   -1.9592718   1.3934980   1.7927673
H   -1.9451805   0.9614771   2.6465884
H   -1.0399674   1.4361886   1.5302635
O   -2.8718620  -3.5911400  -2.4282606
H   -2.9627801  -4.4571139  -2.8253429
H   -1.9286201  -3.4297774  -2.4178678
O   -0.3201156  -2.5896320  -2.2577285
H   -0.2365804  -2.2301728  -1.3747437
H    0.4717518  -3.1130239  -2.3796231
O   -2.0327477  -2.4096551   2.1260924
H   -1.6600032  -3.0549608   2.7265033
H   -2.4614784  -1.7713563   2.6958430
O   -5.4518668   0.6616805   2.1006301
H   -6.2673093   0.8890404   2.5469620
H   -5.1249510   1.4939126   1.7595038
O   -4.1088878   2.5237990  -1.8337842
H   -3.1835776   2.3666593  -2.0207587
H   -4.1431789   2.6561002  -0.8865927
O    0.2622948   1.2216479   0.1863721
H    1.1006776   1.6807111   0.1391855
H   -0.1764632   1.4382146  -0.6360886
O   -4.1198480   2.8411146   1.0384909
H   -4.2127261   3.7512207   1.3194389
H   -3.2503212   2.5832650   1.3439217
O   -3.8256534  -1.2459589  -3.7525604
H   -2.9542306  -0.8939258  -3.9329662
H   -3.6613168  -2.0951026  -3.3429268
O    0.0037958  -1.6292313   0.2025909
H    0.1550365  -0.6849397   0.2385202
H   -0.6789333  -1.7878426   0.8541848
O   -3.0890870  -0.0226251  -0.3148768
H   -3.2583449  -0.9586333  -0.2095595
H   -2.7355480   0.2538665   0.5303533
O   -3.2619802  -0.3305347   3.5520796
H   -3.4579768  -0.4056220   4.4857811
H   -4.0866933  -0.0504003   3.1555644
O   -1.0788221  -0.5216637  -3.9297018
H   -0.6392208  -0.4837987  -4.7789181
H   -0.6514620  -1.2442769  -3.4703057
O   -1.4681317   1.3741210  -1.8932511
H   -1.1714293   0.9845724  -2.7154863
H   -1.9890237   0.6877720  -1.4767804
O   -3.8577228  -2.6622813  -0.0044202
H   -3.3125241  -2.9282018   0.7357797
H   -3.5371309  -3.1855592  -0.7387583
O   -6.0853599  -0.9265143  -0.2136290
H   -5.8977824  -0.3688551   0.5411440
H   -5.5038163  -1.6789565  -0.1064424
O   -5.3010340   0.3006856  -2.3281087
H   -4.8443112   1.1382837  -2.1231227
H   -4.7429127  -0.2824792  -2.8763832
H   -5.5942526  -0.1515216  -1.5146487
52
   Energy =     -999.4792196200  kJ/mol
O    0.7959527   2.6137010  -1.3793396
H   -0.0179490   2.5077953  -0.8872021
H    0.7650337   3.5136384  -1.7033889
O    4.9480056  -1.5430555   1.7650718
H    4.7520397  -1.0442417   0.9722078
H    5.9020771  -1.5170481   1.8352323
O    3.3556953  -3.8083413   1.5367198
H    3.8121701  -4.6425275   1.6444947
H    4.0433479  -3.1470510   1.6120876
O    2.6621296  -1.5144518  -2.4512713
H    3.0020327  -1.9402693  -3.2380347
H    2.0474551  -0.8586819  -2.7798933
O   -0.8617507  -0.5774754  -1.0258800
H   -0.5444685  -0.5291181  -1.9274591
H   -1.1632061  -1.4802157  -0.9257004
O   -0.5588287   1.0397132   2.6560601
H   -0.6956158   0.0940073   2.6033266
H   -0.8937882   1.3772736   1.8255745
O   -1.0737605  -3.0979894   0.0033163
H   -1.5665671  -3.8851423  -0.2277316
H   -0.1606227  -3.3277798  -0.1676427
O   -1.4372271   1.8133645   0.0392812
H   -1.5238959   0.9480817  -0.3602502
H   -2.3119669   2.1961423  -0.0252396
O    3.2720444  -0.3218422   3.7248278
H    2.6425512  -1.0404174   3.6679140
H    3.9906941  -0.5863930   3.1508881
O    1.5047049  -3.4782681  -0.6230561
H    1.8650486  -2.8203058  -1.2172693
H    2.1782791  -3.5906464   0.0474066
O    1.3872189  -0.4377450   0.6883179
H    1.3404853  -1.1547851   1.3203944
H    0.6425339  -0.5831046   0.1050802
O    0.7063463   0.4088474  -3.0990185
H    0.8157939   1.2342185  -2.6271764
H    0.5155155   0.6707265  -3.9994930
O   -1.2197634  -1.8466374   2.5194324
H   -1.3245489  -2.3118755   1.6897187
H   -2.0251997  -2.0320571   3.0018670
O    1.4963882  -2.2340229   2.7879489
H    1.9029919  -3.0731203   2.5724486
H    0.5912537  -2.4550766   3.0063935
O    3.8434270  -0.1709427  -0.2543301
H    3.9326444  -0.5040466  -1.1470414
H    2.9409296  -0.3759857  -0.0107996
O    2.9521119   2.4095386   0.5223754
H    3.4607783   1.6747169   0.1801082
H    2.2316323   2.5127135  -0.0990064
O    1.9570089   1.6408515   2.7727135
H    2.4839101   0.9180490   3.1627356
H    2.3215010   1.9206594   1.9118775
H    1.0165582   1.3922787   2.6955793
52
   Energy =     -999.4660229130  kJ/mol
O   -2.1259006   0.6102349   2.1408091
H   -3.0534171   0.6250063   1.9055516
H   -1.8502369   1.5251206   2.0874714
O    3.5903214  -2.6097264   0.6806162
H    4.2131630  -2.2955443   1.3357568
H    3.9565033  -3.4415558   0.3809131
O    5.1169491  -1.3435990   2.6202445
H    4.5875275  -1.1513321   3.3939353
H    5.9482286  -1.6621576   2.9714509
O    0.9347212  -1.8723896   4.5648153
H    0.9126126  -2.5237561   5.2655892
H    0.1243368  -1.3751405   4.6737728
O    0.5843784   1.8667883   4.1153837
H    1.3583774   2.1408615   4.6069737
H    0.0875219   1.3281406   4.7308864
O    1.2146899   3.1045684   0.2271258
H    0.4863849   3.1387468   0.8470088
H    1.9979642   3.1649948   0.7736433
O    3.2108615   2.3985304   4.5782854
H    3.7360506   2.8628673   5.2297598
H    3.4161057   2.8330291   3.7506763
O   -0.8722659   3.0653401   2.2062819
H   -1.2942018   3.9102333   2.3611264
H   -0.3738245   2.8960131   3.0054915
O    3.3450833  -0.3207553  -1.1011316
H    3.3297321  -1.2053922  -0.7363946
H    3.8641866   0.1868577  -0.4776638
O    3.5086494  -0.5219337   4.6061860
H    2.6134740  -0.8600672   4.5928459
H    3.4067145   0.4286810   4.5638530
O    1.7099620   0.5171715   1.9107937
H    1.3236337   0.8911175   2.7024793
H    1.4570285  -0.4055288   1.9331567
O   -1.2556676  -0.1236042   4.6979946
H   -1.6763611   0.0307474   3.8523920
H   -1.9823078  -0.2383269   5.3101089
O    3.5735184   3.3568162   1.9840205
H    4.0690157   4.1444414   1.7604579
H    4.0995593   2.6361275   1.6379856
O    4.2671602   0.9138182   1.2152061
H    4.8925853   0.3315898   1.6461408
H    3.4186701   0.6703541   1.5848560
O    1.0754152  -2.1657978   1.7666392
H    1.8995607  -2.5378404   1.4532390
H    1.0368252  -2.4123566   2.6905282
O   -0.6707441  -0.7595965   0.0720634
H   -1.1885167  -0.2876130   0.7239793
H   -0.1887782  -1.4144626   0.5767520
O    1.0597283   0.8219367  -0.9826056
H    0.3988650   0.2302467  -0.5759750
H    1.1334359   1.6618548  -0.4913926
H    1.9268040   0.3818713  -1.0645065
52
   Energy =     -999.4317954777  kJ/mol
O    0.4435411  -1.7181169   0.8325891
H    1.2815497  -1.2951619   0.6463051
H    0.6804582  -2.5505961   1.2408781
O   -0.7717241   1.8295286   3.1484007
H   -0.8322398   1.8677680   4.1027208
H   -1.2053153   2.6281435   2.8482939
O   -0.6392095  -0.9919392  -1.6336357
H    0.1354912  -0.9173840  -2.1905303
H   -0.3466562  -1.5093614  -0.8836103
O    1.7015217  -0.0623499  -2.7874251
H    1.2807029   0.6971639  -3.1897950
H    2.2606932  -0.4200639  -3.4767865
O    1.1235537   2.0131429   1.1425766
H    1.7680573   1.3491724   0.8984258
H    0.8381128   1.7592508   2.0200238
O   -1.8001588   4.0349427   1.7885129
H   -1.0235908   4.3965303   1.3618424
H   -2.2137456   4.7872188   2.2114524
O    0.5807212   4.5986349   0.4786975
H    1.1900356   5.2984037   0.7130282
H    1.0381682   3.7924603   0.7167648
O   -1.9530336  -0.4109942   1.8625812
H   -1.1715591  -0.8332197   1.5063868
H   -1.6175776   0.3364489   2.3572017
O   -3.3085941  -0.5465087  -2.1731194
H   -3.2213682   0.1534140  -2.8199201
H   -2.4372706  -0.9394593  -2.1258293
O   -2.5867147   1.4864178  -3.9949932
H   -2.9800743   1.4174369  -4.8646834
H   -2.9015011   2.3237768  -3.6550068
O    2.5055751  -0.0684752  -0.1350342
H    2.3081157   0.0211181  -1.0671469
H    3.4507635  -0.2149118  -0.1029948
O    0.3206417   1.9076566  -3.9416143
H    0.2719341   2.7153910  -3.4306896
H   -0.5921086   1.6532990  -4.0759291
O   -3.8453807   2.9788040   0.0517920
H   -3.0844123   3.3066409   0.5306462
H   -3.7015442   3.2627724  -0.8507180
O   -0.5729342   3.7878028  -2.0359924
H   -0.7065442   3.0005163  -1.5085650
H   -0.0933068   4.3834808  -1.4606868
O   -1.0260395   1.5939354  -0.5706361
H   -0.3190103   1.6205151   0.0737664
H   -0.9180130   0.7510213  -1.0107241
O   -3.1732745   3.8191165  -2.6084593
H   -3.6170512   4.5881861  -2.9654543
H   -2.2694290   4.1039740  -2.4751521
O   -3.7114039   0.4229554   0.1443571
H   -3.7516978   1.3972127   0.1071455
H   -3.5825217   0.0392920  -0.7435491
H   -3.0219347   0.1200928   0.7649150
52
   Energy =     -999.2728956484  kJ/mol
O   -0.7974049   4.9431599   1.3313103
H   -0.2621835   4.4917355   0.6789259
H   -0.7080728   5.8709976   1.1145426
O   -0.2464491   4.0055266   3.9133486
H   -0.1962389   4.7591737   4.5010103
H   -0.3762455   4.3865161   3.0451026
O    0.1606652   3.0931057  -0.3438601
H    1.0267261   2.9295215  -0.7167273
H    0.0599492   2.4230753   0.3319852
O    0.1302889  -1.1102170   0.4696185
H   -0.3828511  -1.0166544  -0.3327435
H    1.0368583  -0.9825443   0.1909022
O   -0.6277902  -0.1328757   4.8314893
H   -0.6986008  -0.6090914   5.6585659
H   -0.7896265  -0.7943777   4.1591238
O   -1.1947055  -1.8873123   2.7073652
H   -1.2980754  -2.8264667   2.8595329
H   -0.5806910  -1.8289579   1.9756330
O   -3.3511842  -0.5686199   1.3343860
H   -2.7083823  -1.0509801   1.8539874
H   -2.9640090  -0.5177904   0.4606795
O    2.7681110  -0.3138229   0.0008459
H    3.4269763  -0.9348901  -0.3090304
H    3.0922591  -0.0259056   0.8540064
O   -2.3133187   2.1296254   4.4373227
H   -1.6587463   2.8106006   4.2835076
H   -1.8016074   1.3398045   4.6110633
O    2.5285782   2.1762489  -1.3571471
H    2.7056662   1.3272904  -0.9524738
H    3.3591105   2.6480500  -1.2982308
O   -2.0183240   2.3266237  -1.6591652
H   -1.1488918   2.6418435  -1.4130447
H   -2.1605366   2.6768773  -2.5383405
O    3.5470162   0.8602730   2.3168953
H    2.8429602   1.1384399   2.9023691
H    4.2682722   0.6290985   2.9018734
O    1.2628425   1.6207906   3.7296215
H    1.0028763   2.5057450   3.9848163
H    0.8034569   1.0490820   4.3444104
O   -3.2400985   3.6074696   0.5880870
H   -2.4936829   4.1378374   0.8663406
H   -2.9557357   3.2046312  -0.2321022
O   -0.4747113   1.3625751   1.5693565
H   -0.3054830   0.4840954   1.2295234
H    0.1259008   1.4535970   2.3088370
O   -2.0151640  -0.3993891  -1.1646043
H   -2.4277491  -0.8695478  -1.8888802
H   -2.0199704   0.5171743  -1.4398127
O   -3.6767750   1.7746061   2.3083700
H   -3.1452165   1.9089543   3.1155761
H   -3.5024867   2.4723919   1.6488974
H   -3.5309627   0.8863573   1.9316228
52
   Energy =     -999.1564909431  kJ/mol
O    2.4904948   0.5512248  -0.6622148
H    1.8426264   0.2264303  -0.0372138
H    3.3336997   0.3903037  -0.2391768
O   -4.2680549  -0.2855189  -3.2628895
H   -5.1200068  -0.5744804  -3.5892794
H   -3.6398379  -0.8793861  -3.6733970
O   -2.1411855  -1.7342019  -4.2396293
H   -2.2362833  -2.3894362  -4.9306255
H   -1.6993778  -2.1978280  -3.5284978
O   -1.6495400  -2.0181407   0.3108555
H   -1.7578651  -2.6842537   0.9893911
H   -0.9773518  -1.4309732   0.6561793
O   -0.4913791   2.5555786   1.5118394
H   -0.3952534   3.0469846   2.3273952
H    0.1367104   2.9591399   0.9130964
O   -0.4862032   4.2867199  -2.3882437
H    0.0657368   3.7445071  -1.8250218
H   -0.4844645   3.8353896  -3.2321330
O    1.7491427  -1.1050664  -2.8252438
H    2.1257352  -0.5585873  -2.1357585
H    2.4935611  -1.5907643  -3.1799127
O    1.3763964   3.1995350  -0.4937022
H    2.0655657   3.8625823  -0.4581315
H    1.8422173   2.3770887  -0.6435163
O   -3.7481778   2.4727491  -3.7848600
H   -3.9252296   1.5453162  -3.6287444
H   -2.9469756   2.4792883  -4.3081989
O   -0.6448474  -2.6840385  -2.2678512
H   -0.9656558  -2.5538410  -1.3756731
H    0.1906180  -2.2179641  -2.2928213
O   -0.9998238   1.1930784  -1.5643889
H   -0.7664057   0.8849803  -2.4398560
H   -1.8746487   0.8371009  -1.4100754
O    0.1602521   0.0216025   0.5402818
H    0.0074555   0.6635352   1.2334101
H   -0.2322077   0.4129056  -0.2399159
O   -1.0844495   2.8351841  -4.7793975
H   -0.6492601   1.9828894  -4.7719677
H   -0.8906119   3.1960338  -5.6443055
O   -0.2797860   0.3325207  -4.1310615
H    0.5413540  -0.1103665  -3.9179152
H   -0.8802991  -0.3749641  -4.3649431
O   -3.3356261   0.0392866  -0.6604881
H   -3.8642093  -0.2194783  -1.4151349
H   -3.0197698  -0.7865332  -0.2942808
O   -3.1475552   2.6212337   0.4260237
H   -3.3566093   1.7078720   0.2312979
H   -2.2793227   2.5883804   0.8272023
O   -2.9325590   3.8630662  -1.7884240
H   -2.0020890   4.0921509  -1.9726288
H   -3.3242263   3.3534336  -2.5226290
H   -3.0194600   3.3875090  -0.9407924
52
   Energy =     -998.8924615186  kJ/mol
O   -0.4831539   2.1196404   3.6669110
H   -1.1872536   2.7165394   3.9195106
H   -0.1935302   1.7279874   4.4906691
O   -3.9979357  -0.2464659   1.9554204
H   -4.3262037  -0.1938251   1.0580240
H   -4.3812491  -1.0509478   2.3043200
O    1.0606449   3.7500956   1.9862762
H    0.7436638   3.1404810   2.6524176
H    1.9360910   3.9967897   2.2839124
O   -1.4358643   4.9454533   1.5653126
H   -0.4925246   4.8988631   1.7195552
H   -1.6413479   4.1405279   1.0902096
O   -4.3196975   2.4529943   2.2130827
H   -3.9327404   2.9178791   2.9547009
H   -4.3172300   1.5335477   2.4785314
O   -4.8294410   0.3069970  -0.5325930
H   -4.1153162   0.4272957  -1.1582168
H   -5.2714385   1.1554260  -0.5069483
O   -5.9032250   2.9540776   0.0360315
H   -6.8467285   3.0844693   0.1290400
H   -5.5754589   2.9237816   0.9346431
O   -1.2139875   0.0147030   1.8661647
H   -1.0486753   0.7391819   2.4692016
H   -2.1575044  -0.1347344   1.9235721
O    0.9302101   2.6339867  -0.6498423
H    1.0361821   3.0033490   0.2266237
H    0.4628952   3.3100070  -1.1402143
O   -0.4732360   4.4468687  -2.1548390
H   -0.9997732   5.1367263  -1.7514704
H   -1.0766358   4.0007324  -2.7487433
O   -2.5442101   3.9632422   3.8372510
H   -2.7357271   4.5621644   4.5586835
H   -2.2131066   4.5272723   3.1386153
O   -2.2527715   6.2560434  -0.7211503
H   -1.9445173   6.0716480   0.1658835
H   -2.2090804   7.2090257  -0.7970919
O   -2.5122137   0.5763688  -2.2569224
H   -2.5401017   1.3811050  -2.7741004
H   -2.4115742  -0.1214008  -2.9041013
O   -3.9481259   4.2013932  -1.5053757
H   -4.7789349   4.0521749  -1.0544416
H   -3.6831369   5.0804739  -1.2354696
O   -2.3253651   2.7644796   0.2749509
H   -2.7915740   3.1853563  -0.4471040
H   -3.0132446   2.5153279   0.8918759
O   -2.6330080   3.0038701  -3.4948481
H   -2.8602168   3.1210387  -4.4170731
H   -3.3082688   3.4862521  -3.0182123
O   -0.5058667   0.5789087  -0.5186298
H   -0.7983000   0.3976921   0.3945126
H   -1.2643894   0.6290350  -1.1304437
H    0.0390506   1.3871915  -0.5625587
52
   Energy =     -998.6519016693  kJ/mol
O    2.8126822   1.1710788  -2.0246883
H    2.4075250   0.3492509  -2.3009088
H    3.5729116   1.2683143  -2.5977919
O    1.4798868   3.4108259   1.1805925
H    0.7975709   3.1837934   1.8120610
H    1.8626541   4.2191284   1.5211619
O    1.4038507  -1.1298527  -2.5669844
H    0.5168591  -0.8776254  -2.8228719
H    1.6677367  -1.7762461  -3.2215003
O   -1.1690183  -0.4265317  -3.4178760
H   -1.4326290  -0.4612554  -4.3371991
H   -1.3010745   0.4868872  -3.1647392
O    0.6468815   2.8533473  -1.4484740
H    0.8867090   3.2603667  -0.6162065
H    1.4670426   2.4918943  -1.7839421
O   -0.4803133   2.4403203   2.8776381
H   -1.2299228   2.1406882   2.3636756
H   -0.8634165   2.9817972   3.5674829
O   -3.6946818   1.2666093  -0.9449175
H   -4.5529312   1.6332499  -1.1566578
H   -3.0911064   1.7084843  -1.5418215
O    3.1869728   1.1739503   0.7749607
H    3.1554679   1.1204746  -0.1800257
H    2.6726611   1.9521597   0.9887945
O    1.1030487  -2.3716291   0.0015135
H    0.1690267  -2.4812311   0.1788311
H    1.1354276  -1.8659994  -0.8103618
O   -1.6525707  -2.7450523   0.5325635
H   -2.1374772  -2.3031601  -0.1641777
H   -1.8798316  -3.6694402   0.4340203
O   -1.7168445   2.2562495  -2.6920008
H   -1.8954604   2.9258978  -3.3519392
H   -0.9351251   2.5697066  -2.2375662
O   -2.9457649  -1.5058763  -1.4284179
H   -2.3108351  -1.2822069  -2.1086292
H   -3.3501821  -0.6708681  -1.1937707
O    0.3541504  -0.2327490   3.5309474
H    0.1389977   0.6945080   3.4321796
H   -0.4699987  -0.6894516   3.3634598
O   -0.3102352   0.2818990  -0.6622378
H   -0.9248706   0.4013887   0.0615002
H    0.0701798   1.1492267  -0.7996364
O   -2.1833407   1.0208328   1.3760553
H   -2.9079401   1.1957206   0.7758709
H   -2.4629117   0.2516037   1.8720170
O   -2.1455045  -1.3301384   2.7815823
H   -2.7139360  -1.7595410   3.4206052
H   -2.0426921  -1.9739917   2.0810584
O    2.1070795  -0.9040991   1.7934776
H    1.4442264  -0.6577846   2.4658916
H    1.7171242  -1.4725218   1.1028140
H    2.5293449  -0.1143442   1.4059666
52
   Energy =     -998.5509639031  kJ/mol
O   -2.2325177   0.8954906   0.7256428
H   -2.6092728   0.7631378   1.5953494
H   -2.3880451   1.8203225   0.5349900
O    0.5059173  -2.0549345  -1.2673903
H   -0.2858474  -2.2978067  -1.7469453
H    0.8106017  -2.8737976  -0.8769010
O   -2.6300097   3.4300172  -0.3756850
H   -3.0758519   4.1561128   0.0600457
H   -3.1813937   3.2288128  -1.1315578
O   -3.9641234   2.4269038  -2.6129225
H   -4.9056172   2.4330821  -2.7843942
H   -3.7542488   1.5059167  -2.4593429
O   -1.6981419  -2.1677128  -2.9955245
H   -2.3132849  -2.8942010  -3.0938357
H   -2.2232394  -1.4566594  -2.6287453
O    1.5413753  -0.3402103  -3.1888027
H    1.4126814  -1.0471894  -2.5567665
H    1.2369575  -0.7033275  -4.0202635
O   -0.1987371  -1.1617870  -5.2099130
H   -0.1884759  -1.7597683  -5.9570169
H   -0.8219942  -1.5529522  -4.5980376
O    0.5369194   0.2494622   0.5035860
H   -0.3851184   0.4790857   0.6174746
H    0.5254254  -0.5042347  -0.0860410
O    0.0870045   4.2957293  -0.7931038
H   -0.8092160   3.9619268  -0.7582345
H    0.1851426   4.6269021  -1.6855973
O    0.2113931   5.0317763  -3.5468961
H    0.1279486   5.9554475  -3.7829466
H   -0.6078615   4.6340230  -3.8409463
O   -2.6836426   0.1040135  -1.9247917
H   -1.8485515   0.5536401  -2.0525029
H   -2.7938096   0.0677567  -0.9748444
O   -1.6523003   3.2139419  -4.0562243
H   -1.4707779   2.6913776  -4.8371388
H   -2.5765801   3.0517317  -3.8684853
O    3.0738725   1.8599734  -2.5087930
H    2.8054933   2.4458564  -3.2162992
H    2.7904981   0.9920172  -2.7955024
O   -0.3172272   1.7021266  -5.8088858
H    0.5611767   2.0070714  -5.5824648
H   -0.2870436   0.7562943  -5.6662624
O   -0.4314264   1.4332504  -2.2894995
H    0.2502693   0.9052582  -2.7046699
H   -0.6769031   2.0750054  -2.9556400
O    1.9538054   3.2052727  -4.7225049
H    2.5827779   3.5703147  -5.3445895
H    1.4599356   3.9624357  -4.4084221
O    1.7255455   2.3566928  -0.4052553
H    2.2602604   2.1721630  -1.2003744
H    1.0922912   3.0818609  -0.5643334
H    1.2718217   1.5528607  -0.0887521
52
   Energy =     -998.4665429707  kJ/mol
O   -2.1159730  -2.2682277   0.2819916
H   -2.0912513  -1.5761822  -0.3785484
H   -2.7136799  -2.9228704  -0.0786201
O    0.4928846   0.3260566  -4.1558176
H    1.1083877   0.5315594  -4.8592207
H   -0.1293103  -0.2836939  -4.5519604
O   -1.4020939  -1.5366661  -4.9189748
H   -1.3084014  -2.2783666  -4.3215190
H   -1.3849975  -1.9282007  -5.7920496
O   -3.6761406  -3.7918908  -1.4927894
H   -4.0494811  -4.6674402  -1.3933834
H   -4.4196068  -3.2401075  -1.7349554
O   -5.3389503   0.2107468  -0.2914580
H   -4.6853325   0.0633656   0.3918529
H   -6.1125049   0.5204399   0.1792378
O   -1.7260581   2.1044721   0.9966624
H   -0.8198331   1.8561999   0.8150902
H   -2.1860538   1.2721113   1.1035776
O    0.2908088  -3.1329051  -0.7595647
H   -0.4351500  -2.9691029  -0.1578970
H    0.8325412  -3.7818096  -0.3108998
O   -3.3682502  -0.2221996   1.6094244
H   -3.5332515  -0.2858110   2.5499452
H   -2.9458758  -1.0506570   1.3833504
O   -0.1445507   2.7317426  -2.6783186
H    0.4368922   2.5146617  -1.9498604
H   -0.1033155   1.9683254  -3.2539446
O   -1.3048681  -3.5228354  -3.1272438
H   -0.6592685  -3.4901588  -2.4215634
H   -2.1407290  -3.6592420  -2.6816194
O   -1.9483645  -0.1155286  -1.2666092
H   -1.0214832  -0.1528906  -1.5018672
H   -2.4108026  -0.1836519  -2.1016910
O   -5.4702138  -1.8057771  -2.1871034
H   -5.5438133  -1.1721078  -1.4737328
H   -6.3700345  -1.9367828  -2.4854511
O    0.8921756   1.8131192  -0.1649334
H    1.1066374   0.9277484  -0.4581498
H    1.6761434   2.1093440   0.2971235
O    0.7954234  -0.5035927  -1.5499069
H    0.9907187  -0.4405038  -2.4846426
H    0.8792693  -1.4356420  -1.3496438
O   -3.5007768  -0.3182985  -3.5551122
H   -2.9536411  -0.7094469  -4.2359181
H   -4.1736464  -0.9760748  -3.3806755
O   -4.3659376   2.0149006  -2.2943453
H   -4.7327738   1.4673675  -1.6004505
H   -4.0975250   1.3951620  -2.9723792
O   -2.2839222   3.0934546  -1.2926098
H   -3.0759313   2.6806816  -1.6857074
H   -2.1132845   2.7497232  -0.3954381
H   -1.5039783   2.9835887  -1.8686330
52
   Energy =     -998.3218369690  kJ/mol
O   -0.0407481   0.4572000   1.0841543
H    0.5943263   0.4107499   0.3697496
H   -0.8700569   0.1942756   0.6854453
O   -0.0146490  -1.7952874   2.5646316
H    0.5668618  -1.9034095   3.3169653
H    0.1856255  -0.9212636   2.2302309
O    1.1609897  -0.4838651  -1.3325735
H    0.5835875  -0.3519304  -2.0842724
H    2.0441375  -0.3892256  -1.6888663
O   -4.7831013  -0.5817057  -2.8601471
H   -5.5557389  -0.4545544  -3.4103424
H   -5.1359273  -0.8008974  -1.9979870
O   -4.1022748  -2.9135187   1.0136784
H   -4.4409846  -3.7557396   1.3166483
H   -3.4326350  -3.1419897   0.3692912
O   -5.6447802  -1.0289107  -0.2764730
H   -6.5586394  -1.2658051  -0.1196489
H   -5.1406457  -1.7023512   0.1797918
O   -5.2086401   1.4024211   1.1808229
H   -5.2750648   0.6067623   0.6532188
H   -4.7170056   2.0135615   0.6325035
O   -2.6109113  -2.1628011  -3.5480078
H   -3.4560964  -1.7282179  -3.4355320
H   -2.7508462  -2.7768201  -4.2685979
O   -2.7655397  -1.4644779   3.1211137
H   -1.8294601  -1.6207607   2.9978985
H   -3.1856959  -1.9550769   2.4149745
O   -0.7430485  -0.0870637  -3.4393034
H   -1.2722081  -0.8683703  -3.5986818
H   -0.3880808   0.1416070  -4.2981159
O   -3.2978708   3.1305120  -0.0808510
H   -3.0726972   2.7549307  -0.9317839
H   -3.5170501   4.0423642  -0.2714743
O    0.3482998  -2.9554736  -0.0420383
H    0.7648946  -2.1954432  -0.4478137
H    0.3386693  -2.7529738   0.8932436
O   -2.1893685  -2.7801125  -0.8055494
H   -1.2749269  -2.9663758  -0.5935262
H   -2.2349854  -2.8559740  -1.7584478
O   -1.5191129   2.5419182   2.1682513
H   -1.9288615   2.8859719   1.3747877
H   -0.7993068   1.9975226   1.8498743
O   -2.4617762  -0.1914385   0.0998583
H   -2.6091027   0.3717189  -0.6597468
H   -2.3836396  -1.0722702  -0.2660400
O   -2.8451950   1.3852946  -2.1904585
H   -2.0849192   1.1137174  -2.7043435
H   -3.5787876   0.9067391  -2.5760461
O   -3.4119102   1.0043700   2.9616584
H   -4.1576914   1.1404590   2.3472677
H   -3.1390659   0.0678096   2.9860759
H   -2.6605820   1.5868904   2.7417458
52
   Energy =     -998.2711681121  kJ/mol
O   -0.1903013   2.4807598  -0.9006407
H    0.2153468   1.8529414  -0.3030246
H   -0.9425345   2.8210966  -0.4167323
O    3.9019212  -1.4298227   1.1765630
H    3.7006982  -1.3041909   0.2494292
H    4.8107720  -1.7293976   1.1863809
O    1.7316766  -3.0167958   1.8245243
H    1.9196124  -3.7697825   2.3844729
H    2.5768005  -2.5808253   1.7170691
O    2.4485088   0.9839695  -2.9783203
H    2.8740148   1.1336182  -3.8223589
H    1.5141795   0.9521518  -3.1829363
O   -2.1417126  -0.2691557   1.2978800
H   -1.8838511  -0.5600497   0.4233862
H   -3.0099235  -0.6491319   1.4308426
O    0.5607340   3.3560518   2.7153614
H   -0.2208701   3.0655544   2.2457259
H    0.7239562   2.6668538   3.3589574
O   -1.3513416  -1.2095028  -1.0811804
H   -0.6721808  -1.8786008  -0.9981159
H   -1.0089696  -0.5999301  -1.7346740
O   -1.8110267   2.4964863   1.3687495
H   -2.0430110   1.5683912   1.3947139
H   -2.5911743   2.9478984   1.6903829
O    3.8994439   1.1305771   2.5089436
H    3.2486623   0.9919061   3.1967698
H    3.8636596   0.3334755   1.9805500
O    0.7957563  -3.1086504  -0.8131021
H    0.6749439  -3.9754733  -1.2002373
H    1.0563199  -3.2838205   0.0909296
O    1.2876178   0.7763783   0.5594240
H    0.9226833   0.2642082   1.2807809
H    1.6697825   0.1248161  -0.0281712
O   -0.3087029   0.7770659  -2.9207860
H   -0.4644711   1.5083435  -2.3234413
H   -0.8927022   0.9429606  -3.6605664
O    1.5287444   1.0956646   4.1669788
H    0.9990677   0.3597951   3.8607274
H    1.5112669   1.0232129   5.1210734
O    0.2286531  -0.7601137   2.6409790
H    0.5512569  -1.6476899   2.4861037
H   -0.6854785  -0.7844270   2.3588025
O    2.6012296  -1.0358702  -1.1224232
H    2.6901559  -0.5147830  -1.9201773
H    2.0502570  -1.7751312  -1.3788870
O    2.4763124   3.2897581  -1.1422287
H    2.7101698   2.5258638  -1.6691324
H    1.5238223   3.3483845  -1.2141790
O    2.7798871   3.1937133   1.4288501
H    3.2461238   2.4046904   1.7638901
H    2.6664408   3.1539242   0.4604842
H    1.9243395   3.3186808   1.8811852
52
   Energy =     -998.1733589927  kJ/mol
O    0.9444148   0.0633911  -1.1633447
H    0.4893041   0.3060228  -0.3572086
H    0.4501575  -0.6825231  -1.5027163
O    0.1120746   1.4561885  -3.3095957
H    0.5364700   1.2160665  -2.4861388
H    0.3274870   2.3808462  -3.4298324
O   -1.2551188  -0.0046416   0.7670467
H   -1.3991944   0.4835833   1.5774355
H   -2.0666754   0.1068152   0.2722696
O   -2.5807387  -4.6394653  -2.5979001
H   -2.9804332  -4.0718848  -1.9391528
H   -1.7707987  -4.9461971  -2.1907587
O   -1.8005885  -1.2789319  -5.6961880
H   -1.8887909  -2.2235906  -5.5709226
H   -2.1652962  -1.1171548  -6.5660545
O   -1.8245927  -3.9377869  -5.0674150
H   -2.1780101  -4.0932045  -4.1917480
H   -2.2730961  -4.5744209  -5.6236462
O    0.8476331  -4.6274576  -4.3976639
H    0.6607740  -5.0156377  -3.5431165
H   -0.0119705  -4.3974968  -4.7498725
O   -3.6438418  -3.0090093  -0.4488224
H   -3.7949314  -2.0780693  -0.6112226
H   -4.4851463  -3.3368879  -0.1317207
O    0.9045550  -0.5237641  -5.1573489
H    0.7480250   0.2154657  -4.5700765
H    0.0308971  -0.7999234  -5.4335901
O   -1.0104420  -2.7748516   0.4751270
H   -1.0668796  -1.8696432   0.7805182
H   -1.9174707  -3.0796309   0.4590094
O    1.3361012  -4.0290576  -0.0253041
H    0.5749826  -3.6290671   0.3948831
H    1.8543180  -4.3783882   0.6994515
O   -3.5272175  -0.2355448  -0.8908701
H   -3.2178392  -0.1046610  -1.7869760
H   -4.2967747   0.3286449  -0.8179108
O   -2.1943453  -0.1208116  -3.2121433
H   -1.5398616   0.5735465  -3.2854189
H   -2.3411662  -0.4081935  -4.1130908
O    2.8034091  -2.0937223  -1.5959507
H    2.3310974  -2.7252066  -1.0537326
H    2.4844023  -1.2402312  -1.3033097
O   -0.4012528  -2.0481102  -2.1950227
H   -1.1481095  -1.5766206  -2.5634706
H   -0.7400376  -2.4447888  -1.3926997
O    0.0180684  -5.6088774  -1.8890962
H    0.1154927  -6.5462310  -1.7225789
H    0.5343248  -5.1881638  -1.2018331
O    2.1539861  -2.4772158  -4.0669328
H    1.6569028  -3.3086688  -4.1843200
H    1.6751279  -1.7202154  -4.4540127
H    2.3652473  -2.3201092  -3.1273202
52
   Energy =     -998.1530150695  kJ/mol
O   -0.1966917  -3.6084739  -2.6479453
H    0.7179380  -3.3278883  -2.6239532
H   -0.1837191  -4.4990553  -2.2978771
O    0.4667577  -0.2640517  -0.2864561
H    0.2714091   0.5857172   0.1079841
H    1.4133037  -0.2514496  -0.4269661
O   -1.2020574  -2.7245056  -5.1259084
H   -1.5136387  -3.3768001  -5.7530289
H   -1.0192698  -3.2244196  -4.3305934
O    1.0373989  -1.0955667  -4.8410883
H    0.3687203  -1.6846200  -5.1899957
H    1.6509265  -1.6718904  -4.3858015
O    3.0764012  -0.2346487  -1.4979438
H    3.0882254   0.5294007  -2.0740862
H    3.8951295  -0.1767584  -1.0058219
O   -0.3984554   2.3402298   0.2185142
H   -0.3236161   2.9124117   0.9819657
H    0.0842714   2.7957188  -0.4709464
O    2.9735793   2.0214408  -3.1552480
H    2.2985466   2.5876304  -2.7816020
H    3.7432601   2.5848244  -3.2329756
O   -1.7156700  -1.8888585  -0.9359767
H   -0.9974199  -1.4322013  -0.4984469
H   -1.2835595  -2.5128801  -1.5188393
O   -2.7503649  -0.3182904  -4.7459644
H   -2.2607958  -1.1204540  -4.9268150
H   -2.1557140   0.3877844  -4.9983529
O   -1.2390558   1.9577246  -5.5484181
H   -1.4587067   2.1898172  -6.4504923
H   -0.2874956   1.8558762  -5.5517759
O    2.4233182  -2.5603839  -2.8897529
H    3.1970152  -3.1128082  -2.9996243
H    2.7276913  -1.8238004  -2.3599860
O    1.4149265   1.5338740  -5.6375361
H    1.4631869   0.5792630  -5.5902062
H    1.9750610   1.8381211  -4.9237194
O   -2.8156350   2.1830443  -1.3456643
H   -2.1094902   2.2259007  -0.7011691
H   -2.5089818   2.7230261  -2.0738365
O    0.6251845   2.9328247  -2.2255866
H    0.2724706   2.1033572  -2.5471886
H    0.0827501   3.6019755  -2.6425439
O   -0.2482353   0.4888891  -2.8899464
H   -0.0402988   0.0502751  -2.0651850
H    0.2123601  -0.0213279  -3.5558156
O   -1.7188341   3.7032644  -3.4873676
H   -2.1871383   4.4918986  -3.7604947
H   -1.6538645   3.1751891  -4.2828339
O   -3.1565177  -0.1900539  -2.2271960
H   -2.6112135  -0.8354101  -1.7389908
H   -3.0286105   0.7141651  -1.8833743
H   -2.9824248  -0.2325349  -3.1864002
52
   Energy =     -998.0072691463  kJ/mol
O    2.5271699   0.2515410  -0.8720391
H    2.0130341   0.3769868  -0.0746816
H    3.4241842   0.4640956  -0.6150619
O    1.3541158   2.4093084  -1.8960849
H    1.3395204   2.5870541  -2.8363214
H    1.8514615   1.5958863  -1.8133620
O    4.4581451   1.6229114   0.7798715
H    3.9852208   2.4386309   0.6161780
H    5.3802869   1.8539369   0.6697210
O    0.0638872   2.1406712   4.4875896
H    0.4898854   2.6408987   3.7917813
H    0.6918680   1.4528527   4.7075831
O   -1.9576958   2.9830676   1.1229290
H   -2.2171589   2.4607164   1.8816644
H   -2.6819419   3.5952020   0.9940482
O   -2.1736518   1.3323555   3.2973424
H   -1.4100501   1.5976054   3.8095984
H   -2.9017906   1.3651999   3.9174927
O   -1.6384228  -1.2574130   2.3518310
H   -0.8598581  -1.5214472   2.8417026
H   -1.8402215  -0.3801359   2.6766594
O    1.9202647   0.0024175   5.0278105
H    2.1258534  -0.0819389   5.9586534
H    1.4533883  -0.8043834   4.8111310
O   -1.1754012   1.3063361  -1.0073254
H   -1.5002506   1.8900612  -0.3220597
H   -0.3596843   1.7116107  -1.3009402
O    3.4022034  -0.1766878   2.6866818
H    3.9334451   0.5176076   2.2973394
H    3.3006382   0.0835831   3.6019931
O    2.5544652  -2.6550564   1.9540260
H    3.0895435  -1.8848507   2.1446188
H    3.1738180  -3.3845988   1.9586174
O    0.6938654   3.1572064   1.9290897
H   -0.1516949   3.4222299   1.5676459
H    1.3395322   3.5978148   1.3769757
O    2.7371471   3.7779318   0.0686566
H    3.0560757   4.6518315  -0.1559208
H    2.3027390   3.4694234  -0.7263047
O    1.2455922  -2.2442995  -0.5914402
H    1.8161883  -1.5704428  -0.9604776
H    1.6500995  -2.4687799   0.2463149
O    1.0416530   0.4744053   1.3543024
H    1.7294689   0.2447243   1.9788079
H    0.8398373   1.3901019   1.5456695
O    0.6196962  -2.1912828   3.8737820
H    1.2620748  -2.5317304   3.2514506
H    0.3149959  -2.9631420   4.3504815
O   -1.0218854  -1.1085889  -0.1168887
H   -1.2444781  -1.1544243   0.8320777
H   -1.0400777  -0.1884586  -0.4412569
H   -0.1621578  -1.5321918  -0.3002318
52
   Energy =     -997.5721538918  kJ/mol
O   -1.6069497   1.3874268  -1.5408456
H   -1.2541281   0.4999076  -1.6014902
H   -1.2989174   1.8228955  -2.3354111
O   -3.4350107  -2.3675728  -2.0654054
H   -3.8134397  -2.8146745  -2.8222031
H   -3.5047542  -3.0019944  -1.3523162
O   -0.8253691   2.1420095   1.0081341
H   -1.0645776   2.0127595   0.0905694
H   -0.5874164   3.0671460   1.0660331
O    0.4638840  -0.1403072   1.9911975
H    0.3558508   0.7254251   1.5978940
H    0.9327074  -0.6478547   1.3290408
O   -1.0817907  -1.2352795  -1.2141190
H   -1.6255576  -1.7288431  -1.8277670
H   -1.5538250  -1.2833103  -0.3830185
O   -3.3397393  -3.8503592   0.2488652
H   -3.5696692  -4.7792931   0.2569489
H   -2.4582797  -3.8181205   0.6201346
O   -0.8355064  -3.9801587   1.3061232
H   -0.7230627  -3.8530660   2.2479592
H   -0.1461238  -3.4487911   0.9083150
O   -4.2787537   0.3141294  -1.4165832
H   -4.0713450  -0.5806795  -1.6851905
H   -3.4580694   0.7939680  -1.5265075
O   -3.2425461   1.6131882   2.5164484
H   -2.9366881   1.1335648   3.2860350
H   -2.4505786   1.7749099   2.0041157
O   -2.3163937   0.1401417   4.8280621
H   -2.5632255   0.5223283   5.6699996
H   -1.3796182  -0.0373432   4.9105361
O    1.0994251  -2.1175261   0.1181153
H    1.9041734  -2.4316219  -0.2936798
H    0.5275568  -1.8906250  -0.6149152
O    0.2983122  -0.8235641   4.5861919
H    1.0362923  -0.5917467   5.1496610
H    0.5515642  -0.5102848   3.7181074
O   -5.1070325  -2.2169917   1.7703738
H   -4.6076309  -2.7801295   1.1793366
H   -4.6832426  -2.3265995   2.6213964
O   -0.6048207  -3.4667560   4.1392414
H   -0.2414162  -4.1402282   4.7138923
H   -0.1470202  -2.6646866   4.3901492
O   -2.0988610  -0.9865340   1.2567563
H   -2.4867123  -1.5819206   1.8978003
H   -1.2735623  -0.7100923   1.6546423
O   -3.0835432  -2.2581231   3.6096470
H   -2.4433077  -2.8987898   3.9186711
H   -2.9609289  -1.5010687   4.1820853
O   -4.8793265   0.2305148   1.0685989
H   -4.9684878  -0.6979192   1.3553850
H   -4.2228268   0.7074759   1.6105417
H   -4.6645028   0.2890239   0.1185394
52
   Energy =     -997.4750353124  kJ/mol
O   -1.6326001   4.9682541   0.0854360
H   -0.7815517   4.5320727   0.0491902
H   -1.4534359   5.8671339  -0.1898214
O   -2.6472150   4.3148500   2.5858700
H   -2.8381793   5.0721932   3.1388757
H   -2.3179868   4.6906716   1.7696481
O    0.4427004   3.2131328  -0.0169883
H    1.0214758   3.1154368   0.7388726
H   -0.1724511   2.4836696   0.0559730
O   -0.9238711  -1.2399141  -0.1056146
H   -1.1183663  -1.3803370  -1.0320617
H    0.0237227  -1.1092632  -0.0765018
O   -3.3929849   0.2232846   3.3738034
H   -3.7946592  -0.1461614   4.1599450
H   -3.2965421  -0.5217012   2.7808901
O   -3.0941084  -1.7256434   1.4061488
H   -2.2126696  -1.7683677   1.0358899
H   -3.3200472  -2.6365141   1.5935459
O   -4.3643842  -0.5303635  -0.8965589
H   -3.6972736  -0.6915248  -1.5635235
H   -4.0292150  -0.9642766  -0.1121915
O    1.5881951  -0.2110534  -0.0025191
H    1.6861832   0.3615412  -0.7630354
H    1.6263233   0.3799060   0.7492551
O   -4.6821938   2.4084324   2.0697796
H   -4.0670949   3.1163549   2.2604375
H   -4.3285434   1.6512185   2.5360518
O    1.4089734   1.8198006  -2.1638138
H    1.3585000   2.5526510  -1.5504347
H    2.1260451   2.0500614  -2.7542708
O   -1.3843961   1.6352959  -2.5386309
H   -1.4149493   1.6131496  -1.5823740
H   -0.4574245   1.7509801  -2.7464584
O    1.4232797   1.8062071   2.1544658
H    0.6186378   1.7628253   2.6707223
H    2.1241431   1.8424416   2.8051030
O   -1.2236551   1.9342679   2.9514602
H   -1.8320169   1.3332843   3.3810715
H   -1.6085399   2.8004351   3.0836325
O   -3.3361110   3.5700245  -1.7766075
H   -2.7233631   3.0913039  -2.3344766
H   -2.7781077   4.0741522  -1.1847133
O   -1.5840624   1.3712107   0.2478601
H   -1.3646806   0.4400764   0.2211796
H   -1.6191662   1.5828189   1.1805127
O   -2.1667759  -0.9746636  -2.5975316
H   -1.8777713  -0.1029549  -2.8666996
H   -2.2541889  -1.4619835  -3.4165125
O   -4.8061483   1.9403873  -0.4354322
H   -4.7608553   2.1273075   0.5212261
H   -4.2241094   2.5382184  -0.9414107
H   -4.6032113   1.0047013  -0.6238303
52
   Energy =     -997.4719902283  kJ/mol
O   -0.8862319   1.8818064  -1.0165495
H   -1.2123782   1.1975340  -0.4323824
H   -0.1011999   1.5046134  -1.4131618
O   -0.2265532   3.4153306   1.1223320
H   -0.3589086   3.1042296   0.2270390
H    0.1472891   4.2902713   1.0195113
O    1.2987176   0.1354097  -1.5161849
H    2.0446951   0.2115366  -2.1108053
H    1.6849896  -0.1168198  -0.6777187
O   -2.3502377  -2.4242945   1.9611975
H   -3.0847122  -2.7363625   1.4329817
H   -2.7380766  -2.2125062   2.8100661
O   -1.7247809   1.1981765   4.2931702
H   -1.5307512   1.5669527   5.1546851
H   -0.8664836   1.0518044   3.8959898
O   -3.5140538  -0.9543654   4.0507289
H   -2.8990728  -0.2478231   4.2468098
H   -3.8917646  -1.1860022   4.8989802
O   -5.2407948  -0.2904394   1.8812610
H   -4.7208653  -0.4910340   2.6592624
H   -5.0988700  -1.0364854   1.2989175
O    0.3283342  -2.8944082   1.0020962
H   -0.0115696  -2.8637039   0.1080191
H   -0.4523937  -2.9005948   1.5555192
O   -2.7499745   3.0516013   2.3356033
H   -1.9337772   3.2924245   1.8977936
H   -2.4789489   2.4692517   3.0450153
O   -0.9180446  -1.5843474  -1.2797396
H   -1.0330536  -1.0048270  -0.5268915
H   -0.1709127  -1.2181173  -1.7525193
O   -4.5673638  -2.4723666   0.2165925
H   -4.2753455  -2.1578946  -0.6387928
H   -5.2252864  -3.1377087   0.0158215
O    1.9257885  -0.7376594   1.0700005
H    1.3975879  -1.5339220   1.1231153
H    2.8072282  -1.0175738   1.3160965
O    0.3233283   1.0550470   2.4936626
H    0.4431692   1.9092040   2.0790479
H    1.0610827   0.5313165   2.1817715
O   -3.6680419   1.5356840  -1.6019087
H   -3.6408944   0.6021912  -1.8109673
H   -2.7680119   1.8358807  -1.7271247
O   -1.6457402   0.0060031   0.8908163
H   -2.0129761  -0.7895657   1.2756013
H   -0.9868487   0.2955598   1.5215857
O   -3.4806143  -1.2788957  -2.0530840
H   -2.5444298  -1.4680701  -1.9928930
H   -3.7257900  -1.5589390  -2.9347392
O   -4.4496511   1.8838253   0.8220553
H   -4.1257414   1.7456440  -0.0879854
H   -4.7536611   1.0468383   1.2210745
H   -3.7735821   2.3162201   1.3771689
52
   Energy =     -997.3944806922  kJ/mol
O   -0.6290604   1.4667361  -1.0988208
H   -1.0128835   0.6429258  -0.7990413
H    0.3152128   1.3364458  -1.0138284
O   -2.6796804  -4.3375890  -1.1546871
H   -2.8563228  -5.2748160  -1.2337702
H   -2.6865259  -4.0152675  -2.0557493
O   -2.6375071  -2.9839221  -3.6307766
H   -2.9246129  -3.4012180  -4.4427406
H   -1.7871645  -2.6009460  -3.8454811
O    1.3184126  -2.0470649  -1.6756730
H    1.6131687  -1.2394932  -1.2551992
H    0.8404613  -1.7532764  -2.4509807
O    0.6372474   0.4784995   2.2429733
H    1.1007966   0.7280264   3.0421665
H   -0.0231954   1.1610638   2.1256166
O   -3.7948806   0.7524188   1.9189640
H   -4.2169725   0.5358808   1.0878196
H   -2.9828660   1.1924316   1.6682206
O   -1.5786370   0.9919109  -3.5811186
H   -1.6290846   1.7360563  -4.1807468
H   -1.1860543   1.3509616  -2.7856234
O   -1.3524913   2.2384693   1.4393321
H   -1.1389600   2.2659584   0.5068623
H   -1.4603018   3.1563019   1.6879512
O   -4.3966327  -3.0299809   0.7626916
H   -4.8050501  -2.3100246   0.2823694
H   -3.8329157  -3.4585892   0.1189763
O   -0.3495884  -1.4451943  -3.9949864
H    0.1874181  -1.4892109  -4.7858959
H   -0.6886255  -0.5503208  -3.9846617
O   -2.0054501  -0.6112929  -0.2479569
H   -2.6080782  -0.7677457  -0.9747397
H   -1.5283319  -1.4351075  -0.1502887
O    1.8506369   0.4470778  -0.2896803
H    2.7442203   0.7891647  -0.3080202
H    1.6250162   0.4150302   0.6397924
O   -5.2720748  -0.5026580  -0.2612171
H   -4.9413022  -0.4080974  -1.1542451
H   -6.2008930  -0.2810186  -0.3246517
O   -3.6806277  -0.6160033  -2.5025498
H   -3.1728723   0.0433051  -2.9751470
H   -3.5378665  -1.4255098  -2.9926211
O   -0.5793015  -2.9145369   0.0383519
H    0.1535554  -2.7964148  -0.5656507
H   -1.0855673  -3.6349068  -0.3366325
O   -0.7158810  -2.0236525   2.6307453
H   -0.5089448  -2.4873563   1.8195687
H   -0.2567932  -1.1875643   2.5529878
O   -3.2299920  -1.6460743   2.5957430
H   -3.6629855  -2.2367783   1.9509399
H   -2.2654160  -1.7919397   2.6181493
H   -3.4430339  -0.7105055   2.4182332
52
   Energy =     -997.1381741873  kJ/mol
O   -2.8092901  -2.0659991  -3.8804671
H   -2.7361518  -2.6469742  -4.6374148
H   -1.9214967  -2.0208078  -3.5260212
O   -2.3229922  -2.7840862  -0.1187061
H   -2.4150112  -2.7397646   0.8328292
H   -1.3949991  -2.9691382  -0.2616598
O   -3.1378725   0.6278423  -3.3932439
H   -2.3152419   1.0518877  -3.6367921
H   -3.1179405  -0.2137483  -3.8484133
O   -0.5016900   1.5715270  -3.2653722
H   -0.5649556   2.2342410  -2.5778703
H    0.1041075   1.9460164  -3.9046048
O    0.4598832  -2.3560539  -0.2150124
H    1.2673559  -2.8689486  -0.1871190
H    0.4927677  -1.8137421   0.5728123
O   -2.4821202  -1.9428607   2.5369359
H   -1.6151609  -1.5427476   2.6012972
H   -2.5871795  -2.4213507   3.3590436
O   -0.0073597  -0.7215151   2.0454350
H   -0.2977178   0.1212340   1.6971285
H    0.6702682  -0.4970712   2.6828491
O   -4.5861748  -2.6663580  -1.7406925
H   -3.8875367  -2.9798125  -1.1666695
H   -4.1471373  -2.4707323  -2.5682358
O   -5.3475536   1.4964749  -1.9718339
H   -4.9058130   2.1696147  -1.4545338
H   -4.7196921   1.2705020  -2.6578204
O   -3.8279579   3.5381977  -0.5742802
H   -2.9167391   3.5762033  -0.8642580
H   -4.1839073   4.4004625  -0.7879400
O   -0.4603864  -1.3040386  -2.7297815
H   -0.3206312  -0.3593977  -2.7928166
H   -0.0479818  -1.5529482  -1.9028487
O   -1.0466235   3.2795915  -1.0754443
H   -0.4738033   4.0288373  -0.9130895
H   -0.9041889   2.7018187  -0.3259496
O   -4.7689420  -0.3098261   1.8196921
H   -4.4357974   0.5863788   1.8607120
H   -4.0129427  -0.8567915   2.0321663
O   -1.2032613   1.3745931   0.8315634
H   -1.7093681   0.8203882   0.2377924
H   -1.8541792   1.7450815   1.4272945
O   -2.7321913  -0.0882127  -0.7068325
H   -2.5314907  -1.0226951  -0.6587372
H   -2.7739765   0.1002909  -1.6441541
O   -3.6088198   2.3140012   1.9121491
H   -3.8564114   2.8386004   2.6732965
H   -3.8372560   2.8598126   1.1599801
O   -5.6555146  -0.6413469  -0.5864119
H   -5.5476350   0.1727113  -1.1135332
H   -5.2528895  -1.4093840  -1.0338465
H   -5.2995766  -0.5296202   0.3152593
52
   Energy =     -997.1099672263  kJ/mol
O   -1.8515211   4.5766832  -0.9798497
H   -2.5845068   5.1624187  -1.1682565
H   -1.5941426   4.7948090  -0.0842892
O    0.1243472  -1.4599007   1.0164745
H    0.9368183  -1.2775677   1.4881701
H   -0.1466768  -2.3225308   1.3299497
O    2.4477391  -0.5570458   2.1453341
H    2.2613764   0.2165586   2.6769886
H    2.9935348  -1.1078406   2.7062114
O   -0.7070094   2.7124088   3.1384288
H   -1.1196183   2.9549263   3.9671569
H   -0.6938838   3.5234223   2.6305547
O    2.0075435   5.2502091   0.4038012
H    2.5890785   4.5702749   0.7434450
H    2.5021674   6.0628612   0.5076996
O    1.0847608   2.0251723  -3.7473992
H    1.1016244   2.8459009  -3.2554934
H    1.8245666   1.5244615  -3.4041392
O    3.7177382   3.3276998   1.4981674
H    3.7998460   2.5734846   0.9148415
H    4.6182822   3.5433006   1.7398036
O    0.7445731   4.1515796  -1.9469890
H    1.2936857   4.7317624  -1.4200028
H   -0.1358562   4.5185455  -1.8693263
O    0.4089500  -1.3544940  -1.8172419
H    1.3097645  -1.0708875  -1.9720058
H    0.3329482  -1.4028175  -0.8644881
O    2.0050512   1.7851472   3.3195187
H    2.5188035   2.4181405   2.8182910
H    1.1071779   2.1127540   3.2710554
O    0.8903546   2.4021093   0.2083107
H    0.1170772   1.8740479   0.4059078
H    0.6763625   2.8426555  -0.6138679
O   -0.5492170   4.9928217   1.4755393
H    0.3528630   5.0042565   1.1562084
H   -0.6604175   5.8378603   1.9107352
O    2.7711578   0.0835599  -2.5034615
H    3.5183774  -0.2874778  -2.9723381
H    3.1375919   0.3946145  -1.6759216
O    3.1956013   1.0824486  -0.0115287
H    3.1958411   0.3762738   0.6343570
H    2.3121227   1.4476492   0.0325766
O   -1.2776941   0.9311768   1.0655065
H   -0.9644061   0.0380836   1.2072326
H   -1.3129976   1.3149109   1.9414935
O   -2.3657076   1.7839977  -1.3298215
H   -2.2030451   1.4547470  -0.4460873
H   -2.2511261   2.7313793  -1.2577776
O   -0.8354400   0.5577543  -2.9633240
H   -0.4352764  -0.2251735  -2.5401469
H   -1.4175508   1.0369109  -2.3438552
H   -0.1528074   1.1470218  -3.3361002
52
   Energy =     -997.0065170397  kJ/mol
O   -0.3770793   3.4197671   2.1329100
H   -0.2884646   3.5161164   3.0809161
H   -0.3611202   2.4743546   1.9852899
O   -2.8979655   3.5565421   1.1278872
H   -3.3672112   4.3905499   1.1183537
H   -2.0535496   3.7609096   1.5291938
O   -0.2562290   2.6543021   4.8732703
H   -0.3830006   3.1929853   5.6540396
H   -0.9813715   2.0300711   4.8921170
O    0.3201432  -1.6568982   1.7477454
H    1.2538004  -1.7023695   1.5426407
H    0.2817184  -1.7040479   2.7028117
O   -3.3999897  -0.2994803  -0.3234766
H   -2.7221209  -0.9743595  -0.3531941
H   -4.1205357  -0.6602465  -0.8397251
O   -1.2489358  -2.0889164  -0.3831803
H   -0.8184208  -2.1602809   0.4685328
H   -1.3779518  -2.9948106  -0.6634691
O    0.8936150  -0.5802018  -1.5647389
H    1.5799996  -0.7465128  -0.9189309
H    0.1541191  -1.1120800  -1.2713065
O    0.1387114  -1.2007963   4.4079665
H    0.8190739  -0.5352328   4.5078835
H   -0.6825878  -0.7239733   4.5261133
O   -2.2957312   2.1677257  -1.2669887
H   -2.5039450   2.7446452  -0.5323717
H   -2.6665702   1.3208865  -1.0196164
O    1.9760370   1.0830582   4.3963942
H    2.5897952   1.1007969   5.1304497
H    1.3032311   1.7220336   4.6306887
O    3.1039314   1.3882747   1.8444861
H    3.9682220   1.7733138   1.9880061
H    2.7207955   1.3258864   2.7192237
O   -2.1150188   0.6280656   4.6380154
H   -2.6207531   0.7022993   3.8289582
H   -2.7653834   0.4234620   5.3095915
O   -3.3047281   0.9971553   2.1854175
H   -3.4251463   1.8974998   1.8842027
H   -3.6527741   0.4580417   1.4754374
O    1.6195192   3.2156019   0.1730871
H    1.0170329   3.6066165   0.8055182
H    2.1407314   2.5994870   0.6874717
O   -0.6293062   0.9005897   1.2973080
H   -0.1912028   0.0696160   1.4800627
H   -1.5322289   0.7638094   1.5834426
O    2.7535649  -1.0580124   0.5502281
H    3.0340667  -0.2468972   0.9736217
H    3.5674687  -1.5267489   0.3666577
O    0.2307666   1.8892586  -1.5443847
H    0.7429598   2.3909845  -0.8824822
H    0.4844229   0.9470156  -1.5490876
H   -0.7291295   1.9973049  -1.4061421
52
   Energy =     -996.8824949358  kJ/mol
O    0.1762000  -3.5057854  -1.1255455
H    0.3248186  -3.3389610  -0.1949901
H    0.7692892  -4.2262121  -1.3378701
O    0.2252959  -1.0645952  -2.3631498
H    0.9391684  -0.9679459  -2.9931468
H    0.3258371  -1.9526640  -2.0209853
O    0.6300565  -3.0124708   1.5656961
H    1.4578837  -3.2245922   1.9964605
H    0.4873573  -2.0868933   1.7626593
O   -4.2596415  -1.0585496   1.9062018
H   -4.6305861  -0.3615308   1.3654464
H   -4.9146896  -1.7557945   1.8814476
O   -3.0042290   1.4365521  -1.5320248
H   -2.9394774   2.3204833  -1.8930292
H   -2.2142081   1.3356061  -1.0014325
O   -5.2468264   0.5706957  -0.1502656
H   -4.5216129   0.9759411  -0.6253370
H   -5.9200962   1.2499138  -0.1153109
O   -5.8786776  -1.9983017  -1.2235164
H   -5.9377945  -2.5114148  -0.4178668
H   -5.7371628  -1.0998271  -0.9259123
O   -2.2231611  -1.1575026   3.6530062
H   -3.0275252  -0.9762887   3.1671964
H   -2.4187146  -0.8876418   4.5501045
O   -2.4384841  -0.7579661  -3.2933867
H   -2.6928450   0.0195901  -2.7968405
H   -1.5206248  -0.9002356  -3.0628549
O   -1.7794555  -3.9290739   2.8972796
H   -2.0130602  -3.0878671   3.2892633
H   -0.9895385  -3.7458479   2.3890368
O   -3.6110954  -4.8802155   1.2126865
H   -2.9699247  -4.5312928   1.8315600
H   -3.6560617  -5.8145061   1.4149990
O    0.0473397  -0.3583516   2.2818057
H   -0.7548634  -0.5241343   2.7766164
H    0.6093584   0.1216569   2.8897350
O   -0.7836079   0.5027418  -0.3112051
H   -0.3577587   0.4344228   0.5430994
H   -0.1574493   0.1161510  -0.9230256
O   -2.5074080  -4.4922891  -1.3682937
H   -2.8894889  -4.5997303  -0.4974769
H   -1.6621898  -4.0725379  -1.2093396
O   -2.0667048  -2.0021024   0.3095458
H   -1.7458361  -1.1574634  -0.0058579
H   -2.8376764  -1.7854288   0.8334796
O   -5.7961590  -3.2775107   1.2941838
H   -5.1286696  -3.9629567   1.3159292
H   -6.5657812  -3.6792011   1.6968968
O   -3.8732570  -2.7671488  -2.6077249
H   -3.3235678  -2.0056174  -2.8724839
H   -3.3474911  -3.4336240  -2.1265112
H   -4.6468423  -2.4816297  -2.0859680
52
   Energy =     -996.8664850659  kJ/mol
O   -3.5342488  -2.6715854   0.3134061
H   -4.3358158  -3.0059176   0.7153557
H   -3.8349686  -2.1899809  -0.4569679
O    2.1749763  -0.7742378  -3.3138156
H    2.1322941  -1.7299297  -3.2876916
H    2.8466214  -0.5818456  -3.9678259
O   -1.1528360  -3.8357109  -3.2673008
H   -0.2008530  -3.7476489  -3.3100158
H   -1.3271188  -4.1247645  -2.3717983
O   -2.4426939  -1.6180240  -3.8944588
H   -2.7937817  -1.7359761  -4.7768849
H   -1.9977858  -2.4429357  -3.7009937
O   -3.3114338   1.2838799  -0.4253703
H   -3.6786522   0.6388454  -1.0294667
H   -3.9948400   1.9482493  -0.3392277
O    0.5374735   0.3045406   2.3631500
H   -0.3567113  -0.0091076   2.2293229
H    1.0877470  -0.4599128   2.1938537
O   -1.5682924  -4.5236025  -0.5174962
H   -2.2597262  -3.9584621  -0.1734221
H   -1.8768413  -5.4128052  -0.3443855
O   -1.9982177  -0.4704232   1.3162470
H   -2.5540121   0.2275402   0.9701390
H   -2.5433395  -1.2557164   1.2714348
O    3.0144579   0.2480294  -0.7529266
H    2.7085682  -0.1042275  -1.5885089
H    2.9503808  -0.4878362  -0.1444472
O    1.6878911  -3.4723215  -2.9400106
H    2.2945088  -4.1618101  -3.2092161
H    1.6316469  -3.5602020  -1.9887142
O   -0.0470396  -0.9330199  -0.5922983
H   -0.7848497  -0.7296988  -0.0177133
H   -0.3016458  -0.5789422  -1.4441528
O   -4.1376445  -1.0096878  -1.8605671
H   -5.0270581  -1.0365546  -2.2128070
H   -3.5779037  -1.2283842  -2.6053579
O    2.4541585  -1.6420897   1.3714575
H    3.1448261  -1.9927671   1.9334671
H    2.0575621  -2.4142165   0.9684901
O    1.0187798  -3.3112545  -0.3391757
H    0.3615166  -3.9790496  -0.1444809
H    0.5131957  -2.5112310  -0.4812972
O   -0.4412480   0.1611679  -3.0942061
H    0.4090278  -0.1039758  -3.4443221
H   -1.0770711  -0.3465255  -3.5980192
O   -0.7160408   2.2398007  -1.2527848
H   -1.5891445   2.0259800  -0.9244223
H   -0.6177193   1.7039431  -2.0395763
O    1.2394179   1.7253498   0.3478216
H    1.9483446   1.2338772  -0.1083180
H    0.4885322   1.9010358  -0.2500837
H    0.9486184   1.2605786   1.1550446
52
   Energy =     -996.8298201597  kJ/mol
O    0.7562271   3.5569186  -0.2020005
H    0.7192698   3.6609995   0.7486059
H   -0.1345903   3.3117108  -0.4513372
O   -1.8406607   2.4275087  -0.6433223
H   -2.6473329   2.9142554  -0.8112777
H   -1.9747803   2.0303452   0.2169825
O    0.8535998   3.7362395   2.7090262
H    0.7293252   4.6109545   3.0768316
H    0.2978039   3.1698416   3.2439425
O    2.1232590  -1.7805846   2.2123599
H    3.0233175  -1.7000571   1.8973022
H    2.1242163  -1.3330923   3.0582919
O   -1.7406707  -1.6353004   0.2369795
H   -2.5179053  -2.1800871   0.1146474
H   -1.0265254  -2.2603346   0.3601868
O    0.5517628  -3.1971900   0.5385758
H    1.0330727  -2.9195831   1.3177590
H    0.5047327  -4.1501749   0.6124620
O    2.4468687  -2.1286318  -1.3783985
H    3.1489534  -1.8904160  -0.7732691
H    1.7931193  -2.5608852  -0.8291991
O    2.0383393   0.2288034   4.2534345
H    2.5163892   0.8509955   3.7055325
H    2.5285988   0.2065583   5.0750196
O   -1.0958740   0.0675075  -2.0024280
H   -1.3333388  -0.5384595  -1.3008115
H   -1.3849511   0.9238771  -1.6879176
O    2.8824461   1.8700371   2.2746956
H    2.5212105   2.7330861   2.4759578
H    2.2491234   1.4792066   1.6730269
O    4.6775290   1.3490825   0.3182263
H    4.2802644   1.7338957   1.0992198
H    5.5075943   1.8145066   0.2171165
O   -0.4139199   1.5612404   4.0361194
H    0.3576279   1.0393931   4.2557572
H   -0.9084068   1.6142876   4.8537501
O   -1.3780392   0.8116825   1.4881034
H   -1.2772530   0.9195973   2.4336444
H   -1.6908839  -0.0863877   1.3811013
O    2.6250626   2.1024079  -1.6387081
H    2.0159298   2.6054698  -1.0985810
H    3.3269477   1.8514352  -1.0385238
O    1.2890843   0.4421479   0.6880993
H    0.3702049   0.6691653   0.8294327
H    1.3980347  -0.4014059   1.1267313
O    4.3520261  -1.3825103   0.6012772
H    5.1915626  -1.8416714   0.5871047
H    4.5816497  -0.4593533   0.4968477
O    1.4361949   0.0030576  -2.4123300
H    0.4743569   0.0445712  -2.2531763
H    1.8837920   0.8084013  -2.0909828
H    1.8262748  -0.8002499  -2.0189849
52
   Energy =     -996.6461026574  kJ/mol
O   -0.9029891   1.7404039  -3.5811407
H   -0.6508958   2.3164714  -2.8597209
H   -0.1549906   1.1539332  -3.6925031
O    0.0969744   3.1036268  -1.2340938
H    0.9186282   2.6245247  -1.1282758
H    0.3611729   4.0208907  -1.3024849
O    1.3583995  -0.0750102  -3.3511571
H    1.8787983  -0.3390553  -4.1096534
H    0.8806839  -0.8656064  -3.1009637
O   -2.0245878  -2.7955195   1.0164061
H   -2.7807014  -3.1563148   0.5538369
H   -2.3846534  -2.4531345   1.8343159
O   -1.0099325   0.9523028   2.6020475
H   -0.6962593   1.4400300   3.3633507
H   -0.2203076   0.5691426   2.2205610
O   -3.0387200  -0.9748084   2.8621290
H   -3.3904782  -1.0082661   3.7515097
H   -2.3659344  -0.2950367   2.8956143
O   -4.8482777  -0.5922392   0.6658308
H   -4.3063486  -0.6903755   1.4484759
H   -4.7204353  -1.4077668   0.1816590
O    0.5952614  -2.9256739   0.2228234
H    1.1391411  -3.6605296   0.5057249
H   -0.2620759  -3.0980900   0.6115349
O   -2.0849464   2.6327624   0.5089382
H   -1.3256990   2.7987044  -0.0495042
H   -1.7412970   2.1073152   1.2311997
O   -0.3020290  -1.9487091  -2.3183782
H    0.1419154  -2.5819348  -1.7546497
H   -0.7215413  -1.3395629  -1.7110878
O   -4.1943303  -3.0163877  -0.7117533
H   -3.8387253  -2.8536993  -1.5852113
H   -4.8849192  -3.6641824  -0.8506784
O    2.1841543   1.2348044  -1.0923070
H    2.0542496   0.7577207  -1.9116770
H    3.1181536   1.4430784  -1.0814142
O    0.8553181  -0.1712792   0.9506010
H    1.0059220  -1.1051261   0.8053435
H    1.4607639   0.2653961   0.3517676
O   -3.3426290   0.6056864  -3.0675783
H   -2.4913752   0.9809655  -3.2920415
H   -3.1962157  -0.3400439  -3.0705081
O   -1.5466409  -0.4657743  -0.4686399
H   -1.8398097  -1.2031902   0.0662629
H   -0.7936359  -0.1111528   0.0036717
O   -2.9244106  -2.3006967  -3.0882826
H   -1.9779921  -2.4096771  -2.9973620
H   -3.1273547  -2.6721919  -3.9465695
O   -3.9638815   1.3741192  -0.7375157
H   -4.3137065   0.6356381  -0.2041737
H   -3.2242507   1.8201443  -0.2834303
H   -3.7039084   1.0753356  -1.6293273
52
   Energy =     -996.5777516255  kJ/mol
O    1.4722856   0.4037698   0.2048390
H    1.6931423  -0.0336740   1.0268588
H    0.6068541   0.0644105  -0.0225699
O    0.4106200   2.8714059   0.6092703
H    1.0155649   2.1326656   0.5448067
H    0.9593886   3.6082313   0.8772116
O    1.1602244  -1.1257785   2.5962576
H    1.7425372  -1.2330896   3.3480870
H    0.3181747  -0.8790322   2.9782521
O   -3.3422608  -1.9431182  -0.7379434
H   -3.3263117  -2.3442171   0.1308009
H   -3.0470085  -2.6364768  -1.3278003
O   -3.5231046   2.4156171  -0.5970056
H   -3.9543979   1.6752971  -1.0233431
H   -4.1558317   3.1308147  -0.6602508
O   -4.4811533   0.1550287  -1.9172127
H   -5.3933419   0.1107675  -2.2032271
H   -4.3557366  -0.6351454  -1.3920968
O   -2.4252065  -0.5335222  -3.8064382
H   -2.2779404  -1.4471997  -3.5628046
H   -3.1665127  -0.2579955  -3.2675491
O   -2.7421537  -2.8263323   1.7773226
H   -1.8949972  -3.2276529   1.5846599
H   -2.5309992  -2.0730775   2.3285687
O   -0.9894419   2.8653694  -1.8359971
H   -1.8705256   2.7484199  -1.4812216
H   -0.4292860   2.9488387  -1.0645637
O   -0.0392352  -2.7713649   0.6590094
H   -0.4257134  -1.9096511   0.5042989
H    0.6053551  -2.6245054   1.3509536
O    0.6296949  -3.1204017  -1.9229490
H    1.2483684  -3.8220698  -2.1248308
H    0.5351923  -3.1503413  -0.9710960
O   -1.5230947  -0.5538355   3.2347249
H   -1.8203771  -0.4635565   4.1398902
H   -1.7634346   0.2742319   2.8195231
O   -1.8967481   1.6053467   1.5629147
H   -2.6198917   1.9969440   1.0734597
H   -1.1613709   2.2014645   1.4225038
O    1.6024796  -0.5039992  -2.5062768
H    1.9258083  -0.1934223  -1.6607878
H    1.3266075  -1.4053935  -2.3412490
O   -1.1453086  -0.3673633  -0.2076524
H   -1.5198883   0.2610916   0.4092639
H   -1.8995360  -0.8480686  -0.5481150
O   -1.9888357  -3.1576632  -2.8479885
H   -2.1851863  -3.9001186  -3.4190031
H   -1.0699536  -3.2758744  -2.6081280
O   -0.3745552   0.9043104  -3.3471889
H   -0.5940723   1.6402781  -2.7452342
H    0.3674498   0.3730216  -3.0017234
H   -1.1558184   0.3478009  -3.5263837
52
   Energy =     -996.5478074605  kJ/mol
O    0.1896049   2.1938820   3.3939269
H   -0.6522796   2.4994916   3.7310981
H    0.6302518   1.8166395   4.1550903
O   -2.5424475  -0.9309552   1.3578624
H   -2.9326466  -0.8867866   0.4851397
H   -2.5950437  -1.8559284   1.5976736
O    1.0518726   4.4441603   1.9406350
H    1.8335021   4.9054856   2.2440911
H    0.9860907   3.6807398   2.5139700
O   -1.7070325   4.8356213   1.7383822
H   -1.6675953   4.0742842   1.1598826
H   -0.7921001   5.0805711   1.8753112
O   -3.6773024   1.4766907   2.0763125
H   -3.3946149   1.9637540   2.8500749
H   -3.3563089   0.5870270   2.2223021
O   -3.7367066  -0.2312745  -1.0720947
H   -4.1601625  -0.8538532  -1.6627994
H   -4.4368939   0.3670026  -0.8119915
O   -5.4450415   1.6915006   0.0256078
H   -6.3839228   1.5735738   0.1685984
H   -5.0659171   1.6856559   0.9042897
O    0.0846044   0.1975858   1.3350083
H   -0.7774495  -0.2175054   1.3553467
H    0.0430479   0.8703559   2.0143497
O    1.1469319   3.6804571  -0.8369139
H    1.1635548   3.9493860   0.0813738
H    0.4673159   4.2247419  -1.2340629
O   -0.8304718   5.1359361  -2.0534278
H   -1.2845166   4.6004785  -2.7037967
H   -1.5320996   5.5583314  -1.5582996
O   -2.3475074   3.2500083   3.8314081
H   -2.2319142   3.9803004   3.2238203
H   -2.6724831   3.6555887   4.6349916
O   -3.0241308   6.0675332  -0.3546098
H   -3.2932251   6.9848533  -0.3103013
H   -2.6198433   5.8947555   0.4954201
O   -1.5072359   0.8386514  -2.5718984
H   -2.2744917   0.5777849  -2.0628616
H   -1.7753913   1.6435717  -3.0146707
O   -3.9975792   3.6841095  -1.3992116
H   -3.9866782   4.5629320  -1.0205250
H   -4.7274492   3.2442298  -0.9637269
O   -1.9249760   2.6459471   0.2111841
H   -2.4864918   2.9603476  -0.4971264
H   -2.5112550   2.1447058   0.7776514
O   -2.4492664   3.2936392  -3.5810702
H   -3.2430298   3.4565805  -3.0719130
H   -2.7184994   3.4166460  -4.4911439
O    0.4804438   1.2492401  -0.9909704
H    0.3173439   0.8672032  -0.1080028
H   -0.2848508   1.1163775  -1.5816120
H    0.7215822   2.1928057  -0.9299637
52
   Energy =     -996.3857381297  kJ/mol
O    1.7018724  -4.0494053  -1.8083303
H    0.8462179  -4.0784593  -2.2359546
H    2.3235317  -4.2754707  -2.4999121
O    2.0844163  -3.3478004   2.2666509
H    2.8774936  -3.3448306   2.8022543
H    1.3677422  -3.2972554   2.8988492
O   -0.9283739  -4.0060878  -2.7297935
H   -1.1771736  -4.1800608  -3.6373636
H   -1.2003659  -3.1016001  -2.5756066
O   -1.3518385  -1.5088820  -1.7119418
H   -0.6544184  -0.8551574  -1.6661101
H   -2.1419399  -1.0354239  -1.4522719
O    2.1951644  -1.7829235  -0.1346883
H    2.0401177  -2.5036084  -0.7449546
H    2.0845063  -2.1741206   0.7316667
O   -0.1608676  -3.2598657   3.9325068
H   -0.6432265  -2.4668625   3.6994252
H   -0.0878577  -3.2247395   4.8860722
O   -1.1191976   1.0559168   1.0321280
H   -0.3877604   0.8769563   0.4415147
H   -0.9446343   1.9336736   1.3711293
O    1.7418673  -5.5733456   0.5639210
H    1.8631158  -4.8634867   1.1941990
H    1.7418985  -5.1394599  -0.2890705
O   -2.1497654  -5.9590303  -0.9770599
H   -1.7584225  -5.3006462  -1.5508477
H   -2.8151741  -5.4811517  -0.4823735
O   -3.1809879  -4.3020604   1.0572227
H   -3.8481502  -3.6333628   1.2108105
H   -2.3852409  -3.8070098   0.8634115
O    0.6515245   0.2183260  -0.8419782
H    1.2025293   0.8247682  -1.3364202
H    1.2554720  -0.4560943  -0.5317267
O   -3.2999583   0.1151611  -0.3770319
H   -3.8494124   0.7509284  -0.8350181
H   -2.6511391   0.6466899   0.0837956
O   -1.6462716  -5.5787492   3.0164090
H   -2.3854944  -5.1604698   2.5754518
H   -1.1281933  -4.8507671   3.3591746
O   -0.8029757  -3.0717138   0.5734737
H   -0.8560222  -2.4217540   1.2738947
H   -0.9130985  -2.5663094  -0.2316913
O   -1.4913256  -1.2742282   2.6302702
H   -2.4337613  -1.3506861   2.4825525
H   -1.2692115  -0.3985852   2.3144128
O   -4.1194115  -1.6048987   1.6779677
H   -4.9265482  -1.3641427   2.1323004
H   -4.0751699  -1.0052811   0.9334190
O   -0.5488718  -6.5870612   0.9348325
H   -1.1385852  -6.4106862   0.1776564
H    0.3370531  -6.2041626   0.7909181
H   -0.9405272  -6.2702435   1.7705466
52
   Energy =     -996.3307176933  kJ/mol
O   -0.3460074  -1.9447868   1.1631064
H   -0.4923339  -1.2224328   1.7735527
H   -1.0186281  -1.8316254   0.4918187
O   -1.7441989   1.5862133  -0.0981318
H   -1.6018611   1.2716365   0.7944110
H   -1.5324002   2.5187245  -0.0605099
O   -1.7833499   0.2172407   2.3481020
H   -1.7144529   0.6000818   3.2224801
H   -2.6308052  -0.2273597   2.3469333
O   -3.4647776  -4.1707363  -1.4244116
H   -3.7942552  -4.3297523  -0.5400984
H   -2.8461253  -4.8837265  -1.5817824
O   -3.6843089  -0.1065504  -3.3624759
H   -4.0319337   0.3624096  -4.1208193
H   -3.7954695  -1.0316574  -3.5808145
O   -3.8715772  -2.8706632  -3.7758972
H   -4.5130372  -3.2438254  -4.3801574
H   -4.0033183  -3.3515691  -2.9590588
O   -1.0948754  -3.5556169  -4.0601007
H   -1.0949540  -4.3558684  -3.5352684
H   -2.0132919  -3.2882978  -4.0901485
O   -3.8890877  -3.9954757   1.3531311
H   -4.5161378  -4.4306975   1.9304018
H   -4.0042012  -3.0627133   1.5335600
O   -0.9339493   0.4569744  -2.6571181
H   -1.8327570   0.2803101  -2.9342202
H   -1.0135836   0.7274148  -1.7425846
O   -1.0224418  -4.5572972   1.7250332
H   -0.7665217  -3.6353763   1.7454802
H   -1.9764964  -4.5399053   1.6520359
O    0.4470127  -5.3206483  -0.3433707
H    1.0931725  -5.9692691  -0.0647673
H   -0.0806878  -5.1567179   0.4379809
O   -4.2053049  -1.1608026   1.7795077
H   -4.9813034  -0.9487918   2.2978985
H   -4.3619359  -0.7448546   0.9319788
O   -4.0576148   0.1619290  -0.5994292
H   -4.2885075   0.1709855  -1.5281153
H   -3.4303879   0.8780129  -0.5011361
O    1.4400020  -2.6714982  -0.8232760
H    1.0452680  -2.2561281  -0.0567879
H    1.2370997  -3.6013963  -0.7234193
O   -2.0573949  -1.8265440  -0.9146610
H   -2.7789805  -1.2040810  -0.8268809
H   -2.4840947  -2.6660967  -1.0847488
O   -1.3747670  -5.7361011  -2.2842689
H   -0.6751074  -5.7355121  -1.6313313
H   -1.3933411  -6.6338606  -2.6152284
O    0.3527104  -1.7635564  -2.9396298
H   -0.1516328  -0.9436743  -2.7795776
H    0.7552679  -2.0985917  -2.1162924
H   -0.2024334  -2.4439057  -3.3652186
52
   Energy =     -996.0993151977  kJ/mol
O   -2.9106994   1.0280786   3.1072542
H   -3.2091610   0.4436550   2.4106761
H   -3.6956464   1.5080964   3.3704884
O    1.0919496   1.9136439   3.2896497
H    1.1711688   1.4688091   4.1332714
H    1.9952121   2.0747434   3.0175925
O   -3.2426902  -0.8722812   1.1370801
H   -4.0413046  -1.3552811   0.9254731
H   -2.6714615  -1.5211920   1.5475236
O   -1.2150296  -2.1645606   2.3957806
H   -1.3810097  -2.0918828   3.3354719
H   -0.6211894  -1.4400034   2.2002761
O    1.1111418  -0.1209736   5.2124996
H    0.1867923  -0.3688226   5.2121286
H    1.3665668  -0.1485051   6.1343735
O    3.5400900   1.6254183   2.0587928
H    3.5895547   0.7211927   2.3682771
H    4.4287105   1.9643751   2.1651559
O    3.0748042  -0.8238123   3.1590312
H    2.4048653  -0.7842001   3.8412803
H    2.9505495  -1.6801104   2.7501724
O   -1.0743446   2.8731849   1.8571314
H   -1.7457579   2.2911235   2.2124621
H   -0.3271333   2.7647313   2.4451486
O   -1.6017159  -0.1247300  -1.1052007
H   -1.0524674  -0.9054750  -1.1731320
H   -2.2124216  -0.3220207  -0.3952948
O   -0.0170337  -2.5577074  -1.2852005
H   -0.1278657  -3.0466893  -2.1003473
H   -0.0732677  -3.2212096  -0.5978477
O   -1.6171120  -0.7706374   4.8374514
H   -2.0871296  -0.0779564   4.3736327
H   -2.1658002  -0.9659733   5.5968171
O    0.1670572  -4.0638696   1.0848942
H   -0.1299246  -4.9653456   1.2073442
H   -0.3741135  -3.5495459   1.6836067
O    2.2373458   1.6288041  -0.4691852
H    2.3778432   0.6920595  -0.6056451
H    2.6900006   1.8222680   0.3515015
O    2.8186831  -3.2037218   1.5607474
H    1.9837313  -3.6646259   1.4815382
H    3.4699726  -3.8998419   1.6449499
O    0.2554039  -0.1631235   1.5909906
H    1.0099271  -0.4531194   1.0786935
H    0.6117151   0.4873661   2.1957689
O    2.1378207  -1.1396736  -0.2256119
H    1.5548276  -1.6505219  -0.7868644
H    2.6711680  -1.7940650   0.2251251
O   -0.2977270   2.0023477  -0.4234461
H    0.6689591   1.8699655  -0.4368106
H   -0.7709379   1.1847104  -0.6678357
H   -0.5973478   2.3403102   0.4415362
52
   Energy =     -995.9994831652  kJ/mol
O    2.0049159  -4.9739126  -2.4275299
H    2.5571919  -5.3156372  -3.1304287
H    2.3183054  -4.0803474  -2.2890396
O    2.4801964  -4.1444507   2.2261387
H    2.9729718  -4.5988445   2.9091833
H    1.6236225  -3.9775907   2.6189364
O    2.5207986  -2.4715526  -1.4539654
H    3.1779015  -2.2693688  -0.7882412
H    2.3674142  -1.6390341  -1.9003255
O    1.7918583   0.0712577  -2.3098311
H    0.8365696   0.1125886  -2.3494108
H    2.0854095   0.5716301  -3.0709530
O    3.6059852  -1.8757642   1.0436904
H    4.4819857  -1.7163429   1.3944884
H    3.2749611  -2.6158944   1.5521013
O   -0.0424697  -3.7269555   3.3565744
H   -0.1670007  -3.7901098   4.3033345
H   -0.3827969  -2.8624918   3.1269417
O   -0.5487534   0.7703717   0.7714750
H   -0.7829959   1.6236980   1.1359144
H    0.4081788   0.7610817   0.7782288
O    1.9989482  -6.1189833   0.1850990
H    2.1334023  -5.3974321   0.7992140
H    2.2172089  -5.7497618  -0.6704062
O   -0.8743730  -5.3181459  -2.5021501
H   -1.3212680  -4.4749764  -2.4300301
H    0.0351098  -5.0918718  -2.6957794
O   -1.7728928  -2.7927756  -1.5630235
H   -0.9882961  -2.8979167  -1.0252460
H   -1.7064103  -1.9046942  -1.9133701
O    2.0883945   0.5307494   0.5053364
H    2.2050241   0.4868619  -0.4435169
H    2.5485256  -0.2389710   0.8394938
O   -0.9706962   0.0250201  -1.8783058
H   -1.5394080   0.6304387  -2.3535809
H   -0.9674064   0.3542524  -0.9797256
O   -1.8468473  -5.2623859   1.6868318
H   -1.2406984  -4.8318257   2.2893703
H   -2.3975683  -4.5541678   1.3536881
O    0.3181362  -3.2127322   0.0675395
H    1.0948424  -2.8458421  -0.3543258
H    0.0875878  -2.5745487   0.7423880
O   -1.0736625  -1.6903797   1.9549338
H   -1.9385677  -1.9296512   1.6224592
H   -0.9845965  -0.7609478   1.7449934
O   -3.2068460  -2.9822560   0.7170585
H   -4.1633165  -2.9503947   0.7164494
H   -2.9634717  -2.9006992  -0.2048790
O   -0.5127452  -6.3768980  -0.1876452
H   -0.7184813  -6.0088866  -1.0676600
H    0.4452462  -6.3444390  -0.0049308
H   -1.0226289  -5.9275643   0.5125715
52
   Energy =     -995.2516502463  kJ/mol
O    0.5440038   2.7152203   2.3937259
H    0.9715378   1.9438717   2.0221251
H    0.1926384   2.4145233   3.2315654
O   -1.4297656   2.3217307   0.5164291
H   -2.0817772   2.9874661   0.2984185
H   -0.8542060   2.7483024   1.1509517
O    2.9394656   3.9160433   2.1924869
H    3.0894765   4.8530717   2.3162844
H    2.0076412   3.7961075   2.3746131
O    2.8683752  -1.6475080   2.1422740
H    2.8486855  -1.4150066   3.0703940
H    3.7963219  -1.6262168   1.9092227
O   -0.8202587  -1.6888636  -0.5969308
H   -1.3436616  -2.2387815  -1.1795894
H   -0.0475122  -2.2172984  -0.3982582
O    1.5717120  -2.9637103   0.1412706
H    1.6370965  -3.9184293   0.1506430
H    1.9048548  -2.6919904   0.9962766
O    3.4605134  -1.4085226  -1.3563681
H    2.8073598  -1.9943099  -0.9741446
H    4.1761225  -1.3998734  -0.7210099
O    2.4342640  -0.1933495   4.4941079
H    2.5935057  -0.3943465   5.4161131
H    1.5057429   0.0350986   4.4552321
O   -0.0749321   0.9293815  -1.5860123
H   -0.4632502   1.5088433  -0.9308143
H   -0.3507632   0.0514084  -1.3234636
O    4.3039784   1.8124459   3.5138202
H    3.6433615   1.2025407   3.8416192
H    3.8048721   2.5803864   3.2363105
O    5.6983940   1.2300477   1.3319346
H    5.2796407   1.3949995   2.1764983
H    6.5705662   1.6145783   1.4173937
O   -0.2453017   0.5958807   4.1704788
H   -0.6887478   0.1474044   3.4507040
H   -0.8549418   0.5312842   4.9053376
O   -1.2722202  -0.1868018   1.7264210
H   -1.4348864  -0.8925474   1.1008699
H   -1.6312347   0.5942033   1.3057183
O    3.7850077   2.6482150  -0.2298355
H    3.3443841   3.1235079   0.4742943
H    4.5175767   2.2073390   0.2000740
O    1.4079814   0.5003675   1.1481791
H    0.5569787   0.0759846   1.2556259
H    2.0384652  -0.1391069   1.4789571
O    5.2644777  -1.3832223   0.8247803
H    6.0481093  -1.9324594   0.8353329
H    5.5894924  -0.4982702   0.9893299
O    2.4996886   0.9468729  -1.6599711
H    2.8624269   0.0487526  -1.5417072
H    1.5301488   0.9549635  -1.5499125
H    2.9299366   1.5848410  -1.0599136
52
   Energy =     -994.8526198275  kJ/mol
O    0.0615940   4.6050796   0.2052658
H    0.1282596   5.4733067  -0.1917085
H    0.5261548   4.6857085   1.0380524
O   -2.3727427   3.3426455   0.6704359
H   -3.1420355   3.8943932   0.5303848
H   -1.6308390   3.9039059   0.4458991
O    1.3920506   4.8635955   2.6970409
H    0.9848931   4.3038546   3.3579222
H    1.3138401   5.7491195   3.0514158
O    2.2611158  -0.7794924   2.6702380
H    2.5252056  -0.1618729   3.3518934
H    3.0165384  -0.8280658   2.0847224
O   -2.0984867  -0.6447379   1.8981206
H   -2.8363824  -1.2089596   2.1283708
H   -1.3414335  -1.2301356   1.8925259
O    0.1950460  -2.2040969   1.7371343
H    0.1597480  -3.1400665   1.9335171
H    0.8963423  -1.8681707   2.2949769
O    1.3854671  -1.4402391  -0.7979574
H    2.2607629  -1.1883081  -0.5042922
H    0.9507333  -1.7617041  -0.0083258
O    2.7980801   1.3960904   4.2652648
H    1.9805806   1.8535537   4.4609005
H    3.3209992   2.0353697   3.7818098
O   -2.1996809   0.7722401  -0.5726638
H   -2.3164813   1.6662793  -0.2518789
H   -2.1971001   0.2322517   0.2174357
O    3.8925704   3.5555418   2.6015933
H    3.1788743   4.1904909   2.6592889
H    4.6742574   4.0502697   2.8466671
O    3.2080539   2.0461669   0.3305887
H    3.6955958   2.6306909   0.9106627
H    2.3883660   1.8766341   0.7945085
O    0.3951648   3.0512753   4.4853328
H   -0.3548052   2.6105277   4.0864119
H    0.1021069   3.2705996   5.3695642
O   -1.3822495   1.8966281   2.8319864
H   -1.9143942   2.4357963   2.2472035
H   -1.7547088   1.0185388   2.7539826
O    1.3765911   2.7764315  -1.6408806
H    2.2062504   2.6066159  -1.1951461
H    0.9072519   3.3709257  -1.0559457
O    0.8423685   1.1352739   1.2335360
H    1.2066029   0.4322419   1.7710586
H    0.1416271   1.5077708   1.7683806
O    3.8220934  -0.5968921   0.3526353
H    4.6672071  -0.9045619   0.0255676
H    3.8557517   0.3537138   0.2474364
O    0.0799470   0.5540495  -1.7223778
H    0.5817832   1.3897939  -1.6790500
H    0.5928977  -0.1872557  -1.3488355
H   -0.7888756   0.6392153  -1.2863965
52
   Energy =     -994.7699118937  kJ/mol
O   -2.8107891  -3.9696608  -1.4092455
H   -2.5449505  -4.1954151  -2.3004335
H   -2.7933205  -4.8011346  -0.9357506
O    2.9200609  -3.0169911   1.1019184
H    3.8488383  -3.0110362   1.3325444
H    2.6243151  -3.9006045   1.3201227
O    0.3276289  -6.5586723  -0.6021829
H   -0.5804124  -6.5675728  -0.3001350
H    0.4867874  -7.4506605  -0.9102037
O    0.9239923  -4.6678636  -2.7435380
H    0.1317878  -4.4066856  -3.2126320
H    0.6243033  -5.3211199  -2.1116409
O   -1.7886442  -0.9472255  -3.1727460
H   -2.0704999  -0.3020988  -3.8209898
H   -2.4943991  -0.9622070  -2.5265750
O   -2.3545996  -0.1888243   1.2048672
H   -2.6654925  -0.7204819   0.4723803
H   -2.1157172  -0.8250011   1.8787110
O   -2.1960612  -6.0535441   0.4299815
H   -2.8086349  -6.6743583   0.8239288
H   -1.9113915  -5.5022212   1.1585812
O   -3.5982735  -1.3853675  -1.1202774
H   -3.6132140  -2.3420111  -1.1417506
H   -4.5208109  -1.1312503  -1.1061213
O    1.4222240  -0.8457361   2.2506518
H    0.7128146  -1.2593499   2.7420917
H    1.9151434  -1.5771821   1.8793452
O    1.6275636  -5.4587128   1.6145532
H    1.3365337  -5.9213543   0.8289861
H    2.0354005  -6.1355560   2.1543713
O   -0.8209314  -2.6022373  -0.0161229
H   -1.3916112  -3.0395477  -0.6477362
H    0.0257195  -2.5433134  -0.4583463
O   -1.5622487  -3.6742672  -3.8523275
H   -1.7819989  -3.8713556  -4.7626666
H   -1.5947545  -2.7193064  -3.7989938
O   -1.0830879  -1.7906524   3.2824333
H   -1.1376399  -2.7323919   3.1211819
H   -1.3559901  -1.6870744   4.1938318
O   -0.9299340  -4.2603182   2.0340307
H   -0.7835732  -3.6837453   1.2843685
H   -0.0857302  -4.6880684   2.1761608
O    1.5887914  -2.4770500  -1.3000080
H    2.2742169  -2.6764686  -0.6626107
H    1.5556345  -3.2481398  -1.8658458
O    0.5608010   0.0114998  -1.8177470
H    1.0921130  -0.7841910  -1.7968874
H   -0.2349903  -0.2435264  -2.2841471
O    0.0142060   0.5455320   0.6085011
H    0.2229443   0.3459375  -0.3235804
H   -0.9191457   0.3475190   0.8130278
H    0.6173690   0.0762083   1.2152262
52
   Energy =     -994.7578671743  kJ/mol
O   -1.4704870   0.7231053  -1.0009239
H   -2.2426845   0.9982870  -1.4947227
H   -1.8108961   0.4758858  -0.1413569
O    2.8385596  -3.8496659   0.9216735
H    3.0773670  -4.7672768   0.7920101
H    3.0732981  -3.6668667   1.8312523
O    3.3525453  -2.9086603   3.4936937
H    3.8677408  -3.4051725   4.1292255
H    2.5451380  -2.6893226   3.9582749
O   -1.1993404  -2.3297957   2.8142119
H   -0.5789524  -2.2868160   3.5416201
H   -1.9450312  -2.8175497   3.1633429
O   -0.3720305   2.3840979   2.6567351
H    0.2419143   1.9990193   3.2817451
H   -0.7557728   3.1261959   3.1235154
O    3.0978820   1.5706173  -1.4876873
H    3.7954267   1.3495677  -0.8709056
H    2.3970484   1.9245770  -0.9405163
O    1.4262023   0.5380163   3.7455576
H    1.4371969   0.2291104   2.8398493
H    2.3331872   0.7842469   3.9261127
O    0.7478596   2.0168707   0.0150922
H    0.4374180   2.4510900   0.8094038
H   -0.0495323   1.8049566  -0.4697890
O    4.1375097  -2.2476020  -1.0922825
H    3.7346457  -2.7403833  -0.3776368
H    4.6535570  -1.5702184  -0.6555928
O    0.9407528  -1.9660890   4.6317522
H    0.7812231  -2.0818072   5.5682407
H    1.0827494  -1.0254990   4.5269732
O    1.5936942  -0.2722969   1.2090330
H    1.2548967   0.4421358   0.6699102
H    1.1068429  -1.0434590   0.9189708
O   -1.9637638   0.2254947   1.5922110
H   -1.5123672   0.9182139   2.0741159
H   -1.7178066  -0.5810779   2.0447559
O    5.1917669   0.1826781  -0.0387581
H    6.0980741   0.4687187  -0.1511825
H    5.0782059   0.1121862   0.9088631
O    4.0451775  -0.2896788   2.3761372
H    4.1485666  -1.1291803   2.8237968
H    3.2517947  -0.3937870   1.8512023
O    0.3777495  -2.6087045   0.5401984
H   -0.2477452  -2.7797014   1.2440219
H    1.0720458  -3.2535434   0.6743128
O    0.1004480  -1.3851188  -1.9496330
H    0.0491992  -1.9616327  -1.1874936
H   -0.4838832  -0.6569628  -1.7394018
O    2.5201949  -0.7442143  -2.3856483
H    3.1278502  -1.3754893  -1.9561922
H    1.5881270  -0.9779583  -2.2159460
H    2.7109903   0.1730396  -2.1128333
52
   Energy =     -994.6882364758  kJ/mol
O    2.9463238   0.7864122  -1.6859068
H    2.2823880   1.1890529  -2.2453002
H    3.7781481   1.0038769  -2.1061790
O    1.3539500   3.3070116   1.5676089
H    0.6564371   3.1216777   2.1960819
H    1.7966904   4.0783055   1.9210746
O    1.4739131  -1.5911396  -1.2929096
H    0.9408978  -1.0113997  -0.7491748
H    2.2377563  -1.0646246  -1.5278072
O   -0.3869866  -0.7750197  -3.2325191
H    0.2991135  -1.2697087  -2.7848578
H   -1.1929158  -1.0153269  -2.7758113
O   -0.2588735   2.5922458  -0.5704835
H    0.4365694   3.0984945  -0.1510520
H    0.0259481   2.5005406  -1.4795039
O   -0.9052853   2.4371643   2.9723704
H   -1.2351724   2.8470444   3.7717601
H   -1.6011496   2.5712386   2.3292155
O   -2.5952321   2.6028470   0.7722305
H   -3.2432865   3.2863705   0.6029010
H   -1.9100400   2.7554104   0.1217788
O    2.9283710   0.9671032   1.1640058
H    2.9214199   0.9086358   0.2088176
H    2.4572412   1.7771398   1.3582445
O    1.4952734  -3.0732659   1.0241725
H    0.5580867  -3.2613294   0.9776491
H    1.7238536  -2.7737635   0.1444563
O   -1.3504442  -3.4809675   0.6396729
H   -1.6586308  -3.0702248  -0.1678930
H   -1.5153028  -4.4149596   0.5118779
O    0.6540187   1.6708165  -3.0013517
H    0.1937851   0.8415623  -3.1293120
H    0.6340470   2.0914112  -3.8607424
O   -2.4174160  -1.9601287  -1.4811943
H   -3.1405237  -2.3373512  -1.9818634
H   -2.8287587  -1.2949979  -0.9296061
O   -0.3082792  -0.2936253   3.6498652
H   -1.0180935  -0.8643999   3.3562137
H   -0.5524386   0.5755816   3.3325060
O   -0.0603751  -0.0302995   0.3685975
H   -0.9932919  -0.2403598   0.4059088
H   -0.0309736   0.8801050   0.0750835
O   -2.8899319  -0.2054366   0.5220172
H   -3.0515608   0.7293810   0.6478883
H   -3.0488880  -0.5943284   1.3818703
O   -2.4419759  -1.9077010   2.6574065
H   -2.1205124  -2.6002176   2.0804028
H   -2.9643216  -2.3665346   3.3150370
O    1.8591891  -0.9915765   2.4624441
H    1.0293861  -0.7236452   2.9004227
H    1.7311984  -1.7926504   1.9201484
H    2.2327404  -0.2614670   1.9336859
52
   Energy =     -994.6042771090  kJ/mol
O   -4.3305156  -1.4673960   1.4490712
H   -3.8796246  -2.2815576   1.6719826
H   -4.8398745  -1.6813968   0.6676568
O    1.7258996   0.6291265  -0.8632394
H    1.8361397  -0.3156650  -0.7580370
H    2.5013107   0.9084848  -1.3496011
O    1.3204990  -2.0803857  -0.5510952
H    1.9624549  -2.7849153  -0.6370140
H    0.7009952  -2.2319331  -1.2646074
O   -2.8523839  -3.0035292  -1.3501411
H   -3.5636874  -2.3635491  -1.3321387
H   -2.7505557  -3.2748019  -0.4380592
O   -4.9117081   1.5491787  -0.3402079
H   -4.9869139   1.4691904   0.6104746
H   -5.6086248   2.1573663  -0.5856997
O   -2.3067807   1.9680986   3.3174989
H   -3.0969745   1.5443778   2.9829760
H   -1.6718388   1.2573536   3.4043410
O   -2.4911070  -3.5610867   1.4477679
H   -2.4504917  -4.4305073   1.8456492
H   -1.6626735  -3.1475533   1.6897169
O   -4.8227663   0.9882263   2.3806258
H   -5.4928332   1.1791385   3.0366854
H   -4.8042696   0.0328787   2.3275227
O    1.1518486   2.1249349   1.4655529
H    0.9925962   1.4720473   2.1468955
H    1.3972544   1.6128676   0.6952190
O   -0.6227260  -2.0831572  -2.4649057
H   -1.4213657  -2.4751781  -2.1122791
H   -0.5245902  -2.4769445  -3.3315960
O   -2.0163328   0.0286330   0.8088098
H   -2.8653474  -0.4119697   0.7788976
H   -1.8064074   0.2074841  -0.1075934
O   -5.1192948  -1.1664897  -1.1655838
H   -5.8562684  -1.3495856  -1.7479901
H   -5.1171821  -0.2139354  -1.0734582
O    0.1129395   0.3353386   3.4270310
H    0.5300280   0.2047621   4.2784053
H    0.0719883  -0.5403109   3.0430879
O   -0.3750523  -1.8416453   1.7572525
H   -0.9126931  -1.1790788   1.3238944
H    0.3128455  -2.0444576   1.1236004
O   -0.9548712   0.6141207  -1.6974301
H   -0.9854534  -0.1853483  -2.2225638
H   -0.0247690   0.7455617  -1.5144429
O   -2.3988723   2.8436743  -0.8334706
H   -1.9399905   2.1968119  -1.3690523
H   -3.2552374   2.4512968  -0.6645623
O   -1.1717091   3.1912448   1.3980543
H   -1.6305465   3.0294041   0.5522048
H   -1.6617158   2.8027856   2.1471728
H   -0.2517198   2.8671804   1.3699888
52
   Energy =     -993.6611881090  kJ/mol
O   -2.2702427   3.6978309   0.2131157
H   -2.1368112   3.5438069  -0.7219372
H   -1.6688115   4.4108234   0.4270632
O   -0.3123993   5.3844476   1.3027182
H   -0.2825981   6.3378548   1.2254014
H    0.5532414   5.0933565   1.0167403
O   -1.4090811   2.7605592  -2.3561427
H   -1.6417064   3.1438560  -3.2016131
H   -1.5254150   1.8187040  -2.4795385
O    0.7266884  -1.6361038   0.9620985
H    1.0469932  -2.5297428   1.0831992
H    0.8875315  -1.2076092   1.8025586
O    1.2644458   2.2400301   2.5732587
H    0.5260075   2.0636264   1.9906424
H    1.8727155   2.7526571   2.0412127
O    0.9800195  -0.3030917   3.3566140
H    1.3371346   0.5687144   3.1884650
H    1.5116045  -0.6456946   4.0748702
O   -1.7513982   0.1694480   4.3261473
H   -2.3336427  -0.1241612   3.6256930
H   -0.8704563   0.0488446   3.9722441
O    1.2947418  -0.2304084  -1.3732576
H    2.0887370  -0.5745589  -1.7818935
H    1.2322966  -0.6967623  -0.5399115
O   -0.3656304   4.1156944   3.8682916
H   -0.4718390   4.7007213   3.1184153
H    0.3216005   3.5055952   3.6011889
O   -1.2610749  -0.0702426  -2.4037079
H   -0.3247824  -0.2156374  -2.2692910
H   -1.4737618  -0.5819261  -3.1839614
O   -3.7072270  -0.1423328   2.2346235
H   -4.4669901  -0.7088559   2.3675254
H   -3.2627714  -0.5119922   1.4719556
O    1.3435321   2.6575583  -1.5304697
H    1.3747179   1.7158748  -1.3628069
H    0.4540332   2.8157451  -1.8460957
O    2.0273965   4.1095287   0.6021783
H    1.8467291   3.6357150  -0.2094319
H    2.8501131   4.5685489   0.4339845
O   -4.0389084   2.7449233   2.2506673
H   -3.6164080   3.1515088   1.4943387
H   -4.0566940   1.8110505   2.0423013
O   -1.0398861   1.5911252   1.4571590
H   -1.4750696   2.3034154   0.9890680
H   -1.2925230   0.8009043   0.9801088
O   -1.8841107  -0.8068667   0.2636759
H   -1.8638377  -0.6974915  -0.6868384
H   -1.1094440  -1.3328990   0.4612429
O   -2.4144516   2.6493425   4.2334676
H   -3.0604791   2.7480301   3.5088333
H   -2.1471821   1.7175927   4.3456952
H   -1.6394297   3.2266834   4.0985450
52
   Energy =     -993.5104901926  kJ/mol
O    0.4339319   0.7592534  -0.6538331
H    0.2828584  -0.1820322  -0.7375550
H    1.2332128   0.9195040  -1.1551524
O    1.0826943  -5.1701933  -0.9003926
H    1.3155836  -6.0978346  -0.8672945
H    1.2216517  -4.9203625  -1.8136979
O    1.2741747  -4.1475294  -3.4778612
H    1.6328198  -3.2612418  -3.5193261
H    1.6860534  -4.6074901  -4.2090543
O    2.9872463   0.2969274  -1.7646684
H    3.6624910   0.8545030  -2.1506805
H    3.3837244  -0.0385639  -0.9608637
O    1.3936925   0.4889050   1.8624554
H    1.3675838   1.2397334   2.4552676
H    0.9812504   0.8036596   1.0582961
O   -3.2777152  -1.2384035  -0.1532316
H   -3.5178670  -1.9214572  -0.7790239
H   -2.7415505  -0.6277099  -0.6586344
O   -0.8390146  -0.4378967  -4.1144289
H   -1.2881410   0.0986729  -3.4615661
H   -1.0579292  -0.0299740  -4.9520008
O   -1.9732176   0.7815773  -1.8921338
H   -2.5604811   1.5371740  -1.8989529
H   -1.1882360   1.0918566  -1.4411550
O   -1.6082585  -4.9532707   0.1805866
H   -2.2098433  -4.7813492  -0.5435611
H   -0.7436705  -4.9861530  -0.2283850
O    1.8206072  -1.5215168  -3.6397886
H    1.0088137  -1.0343836  -3.7795882
H    2.3030815  -1.0039402  -2.9954406
O   -0.2157260  -1.8013100  -0.6973566
H   -0.4684709  -2.2368588  -1.5111554
H    0.5344485  -2.3033540  -0.3794866
O    3.6018228  -0.7581793   0.7389368
H    4.4351124  -0.6803179   1.2030676
H    2.9777817  -0.2796575   1.2843181
O   -3.3877242  -3.7066941  -1.6713994
H   -2.7876989  -3.5364391  -2.3972327
H   -4.1545054  -4.1053741  -2.0824373
O   -1.2164232  -2.9704006  -3.0785862
H   -0.5301071  -3.5423538  -3.4216475
H   -1.1912958  -2.1992172  -3.6447099
O    1.8871555  -2.9918598   0.6103977
H    2.7418732  -2.5667715   0.5425087
H    2.0172852  -3.8559865   0.2202661
O    0.1655349  -1.9821216   2.5758651
H    0.8392472  -2.4696948   2.1023301
H    0.3942950  -1.0628867   2.4397496
O   -2.0163401  -2.7906759   1.5028681
H   -1.8584323  -3.6430186   1.0548025
H   -1.1945162  -2.4375814   1.8928878
H   -2.4287800  -2.1440673   0.8995637
52
   Energy =     -992.8649133130  kJ/mol
O    2.1908659  -4.5218737  -2.0932545
H    2.2765887  -3.5949793  -2.3154474
H    2.7936213  -4.9678963  -2.6878982
O    2.3647379  -2.9186237   2.3925171
H    1.5082327  -2.9794735   2.8150659
H    2.9912078  -2.9419288   3.1155964
O    2.5034813  -1.7847391  -2.3874227
H    3.1909624  -1.4723771  -2.9753435
H    1.7184383  -1.3123690  -2.6638738
O    0.3383660  -0.2821792  -2.8467506
H    0.3388045   0.3324984  -2.1132504
H   -0.5427584  -0.6556372  -2.8463113
O    1.9106174  -1.1768469   0.2341280
H    2.3711029  -1.5812470   0.9691551
H    2.4551762  -1.3737991  -0.5277885
O   -0.2080762  -3.2009652   3.5677197
H   -0.3061837  -3.1996915   4.5196780
H   -0.8553664  -2.5673006   3.2589546
O   -2.2560841   0.2383670   0.1668072
H   -1.3730561   0.6032588   0.1123393
H   -2.8130627   0.9880992   0.3754402
O    2.5908921  -5.1765766   0.6530563
H    2.6155160  -4.8082091  -0.2298651
H    2.5052050  -4.4162979   1.2279347
O   -0.3699248  -5.8618007  -1.9453577
H    0.3884327  -5.3397727  -2.2065703
H   -1.0999920  -5.2430621  -1.9493113
O   -2.1098411  -3.7441696  -1.3808755
H   -2.4139081  -3.0254329  -1.9347817
H   -1.3618703  -3.3816672  -0.9065519
O    0.3629367   1.0000030  -0.2521182
H    0.9954201   0.3707270   0.0940434
H    0.7351838   1.8557378  -0.0399831
O   -2.3893036  -1.0850233  -2.3381512
H   -2.5191346  -0.5920513  -1.5282291
H   -3.0274960  -0.7161576  -2.9484789
O   -1.3199582  -5.5227255   2.2197984
H   -0.9174121  -4.8065984   2.7106852
H   -2.0887765  -5.1288685   1.8079168
O   -0.1565357  -3.0541474   0.3026409
H   -0.7129334  -2.6337983   0.9580641
H    0.5402139  -2.4194348   0.1367155
O   -2.0646467  -1.9270986   2.0220586
H   -2.2320690  -1.1161004   1.5423682
H   -2.7627480  -2.5193137   1.7431551
O   -3.4194325  -4.1077468   0.9575639
H   -3.1789433  -4.0626676   0.0323699
H   -4.3061142  -4.4678120   0.9577277
O    0.3375732  -6.3649336   0.4638600
H    0.0176833  -6.2342979  -0.4487135
H    1.2201005  -5.9682877   0.5903639
H   -0.3020141  -6.0220892   1.1162183
52
   Energy =     -992.7951844979  kJ/mol
O   -2.0924350  -2.0191393  -4.3467262
H   -1.2112945  -2.2906101  -4.6031362
H   -2.0041951  -1.7504224  -3.4324744
O   -3.0352259   0.4305887  -5.1033121
H   -3.1872103   0.6621835  -6.0193448
H   -2.7116829  -0.4695421  -5.1338992
O    0.6756096  -2.4085971  -4.2081240
H    1.3174054  -2.6599970  -4.8720121
H    0.8283252  -3.0160657  -3.4845833
O   -1.4316415  -1.2045534   0.9124436
H   -1.9796242  -0.4884142   1.2329291
H   -1.8606753  -1.9973190   1.2338530
O   -3.6042273   2.1188624  -1.2698941
H   -3.8068111   3.0533544  -1.2307048
H   -2.7679975   2.0738522  -1.7330841
O   -3.6033383   0.5807809   1.0656743
H   -3.5962023   1.1807534   0.3201320
H   -3.9620693   1.0980513   1.7865034
O   -5.0623061  -1.7788571   0.3544532
H   -4.6348363  -0.9568308   0.5940228
H   -4.4509149  -2.4585759   0.6373569
O    1.0244479  -1.4495338  -0.2694669
H    0.2619948  -1.2976769   0.2886155
H    1.7752157  -1.2649602   0.2945647
O   -5.0949055   0.5183738  -3.1665103
H   -4.4797509   0.5006657  -3.8993967
H   -4.6827083   1.0922835  -2.5210862
O    0.7087434  -3.7496777  -1.7629573
H    1.3141522  -4.4534627  -1.5305394
H    0.9181824  -3.0420381  -1.1536685
O   -2.1224813  -3.9193928  -1.4536573
H   -1.1980201  -4.1417336  -1.5622266
H   -2.1722025  -2.9882522  -1.6689623
O    0.8507240   0.1076084  -2.7326247
H    0.9661185  -0.2895035  -1.8695850
H    0.8891256  -0.6287662  -3.3426485
O   -1.6167559   1.2579061  -2.8520067
H   -1.8854844   1.2050682  -3.7689824
H   -0.6842435   1.0430533  -2.8624976
O   -4.2095807  -3.6475865  -3.4235726
H   -3.5520744  -3.2310823  -3.9804038
H   -3.7023987  -4.1755400  -2.8072263
O   -2.4220124  -1.1092494  -1.7013739
H   -2.0421202  -1.0969040  -0.8230911
H   -2.1925577  -0.2581730  -2.0740275
O   -2.9562955  -3.5225137   1.0990436
H   -2.6621778  -3.9339612   0.2866047
H   -3.0810825  -4.2519084   1.7058903
O   -5.4977777  -1.7954845  -2.1654034
H   -5.3279885  -0.9174682  -2.5558450
H   -5.0008110  -2.4933238  -2.6325543
H   -5.3037592  -1.8017530  -1.2091069
52
   Energy =     -992.1113951119  kJ/mol
O   -2.7795175  -2.2409841   0.1895514
H   -2.5860745  -3.1645240   0.0298483
H   -3.3646178  -1.9912747  -0.5253990
O    2.2143753  -0.8611123  -3.3110273
H    2.1255261  -1.8128457  -3.3575114
H    2.8791914  -0.6499108  -3.9662103
O   -1.1329328  -4.1284021  -3.3609289
H   -1.3307085  -4.3789134  -2.4587205
H   -1.4222882  -4.8743475  -3.8859911
O   -2.3469051  -1.6345751  -4.0498794
H   -2.0264424  -2.5189872  -3.8738958
H   -2.7543478  -1.6944737  -4.9137393
O   -3.1964863   1.3890772  -0.3221966
H   -3.0444522   0.9690909   0.5241771
H   -3.8465293   2.0674170  -0.1401236
O    0.2989960   0.3087059   2.2459698
H   -0.6063315   0.0578655   2.0634525
H    0.8099686  -0.4757900   2.0476656
O   -1.4071846  -4.6497101  -0.6677689
H   -1.5104596  -5.5271346  -0.2999213
H   -0.5402166  -4.3679515  -0.3765133
O   -2.5031792  -0.1752142   1.8879240
H   -2.9410258  -0.1559654   2.7386713
H   -2.7104596  -1.0385809   1.5308748
O    2.9373362   0.2308528  -0.7344131
H    2.6955790  -0.1665527  -1.5707585
H    2.8955684  -0.4893354  -0.1055763
O    1.6236758  -3.5919940  -3.0923988
H    0.7269791  -3.8164965  -3.3401589
H    2.1614908  -4.2741781  -3.4939348
O   -0.3778564  -1.0721217  -0.5094949
H   -1.2672849  -1.3776447  -0.3322271
H   -0.4339176  -0.6564426  -1.3696805
O   -4.0449157  -0.9666882  -1.7874001
H   -3.5650751  -1.0629629  -2.6097963
H   -3.8492856  -0.0755999  -1.4983639
O    2.3401803  -1.6107255   1.3761091
H    2.9847743  -1.9096279   2.0172074
H    2.0122572  -2.4143442   0.9729780
O    0.9494835  -3.3370596  -0.3094474
H    1.4223280  -3.5490529  -1.1140145
H    0.5145535  -2.5058663  -0.4986689
O   -0.3933729   0.0879548  -3.0268283
H   -1.0067181  -0.3880949  -3.5863241
H    0.4707918  -0.1443651  -3.3660893
O   -0.7277356   2.2896382  -1.3385673
H   -1.5765984   2.0798416  -0.9496346
H   -0.6495300   1.6910539  -2.0811520
O    1.1319002   1.7404864   0.3091070
H    1.8522510   1.2447921  -0.1239837
H    0.4156564   1.9475423  -0.3204232
H    0.7914715   1.2624949   1.0887338
52
   Energy =     -991.7015178104  kJ/mol
O    2.9156884   0.5636575  -1.6108566
H    3.7935769   0.4454305  -1.9730517
H    2.5430828  -0.3176333  -1.5923403
O    1.2592170   3.2211654   1.5148606
H    0.6079596   3.0790431   2.2015311
H    1.6852175   4.0438553   1.7547693
O    1.3643448  -1.5631835  -1.3059299
H    0.8831386  -1.7244160  -2.1172843
H    0.7438676  -1.0945345  -0.7480523
O   -0.4818487  -0.8517470  -3.3194128
H   -0.7103519  -1.0592371  -4.2252746
H   -0.1548054   0.0469623  -3.3542784
O   -0.4543672   2.4552627  -0.5270851
H    0.2501361   2.8992310  -0.0554724
H   -0.1212255   2.3566554  -1.4187939
O   -0.9006229   2.4394958   3.0872709
H   -1.6271124   2.4489393   2.4643945
H   -1.2456778   2.8775695   3.8650111
O   -2.7196062   2.4680900   0.9007166
H   -2.0570475   2.6185477   0.2267508
H   -3.3067614   3.2206902   0.8322117
O    3.0295126   0.9805394   1.2330719
H    2.4606045   1.7375518   1.3713727
H    3.0230553   0.8454449   0.2856759
O    1.5480045  -3.0582835   1.0639746
H    1.7353773  -2.8048613   0.1603598
H    0.6269335  -3.3178713   1.0542928
O   -1.2180273  -3.5647949   0.6067392
H   -1.5123216  -3.1282443  -0.1924264
H   -1.5302979  -4.4649854   0.5173222
O    0.7796709   1.6821631  -2.9379510
H    0.9908280   2.2777897  -3.6566254
H    1.6303243   1.3994338  -2.6028330
O   -2.2486010  -1.9359335  -1.3221367
H   -2.7472069  -1.2454855  -0.8856450
H   -1.7446455  -1.4790226  -1.9952730
O   -0.0949595  -0.2587323   3.8093277
H   -0.2874814   0.6545222   3.5977790
H   -0.8239351  -0.7511255   3.4325059
O    0.0127330  -0.1230305   0.5016060
H   -0.3051350   0.7239241   0.1893897
H   -0.7327476  -0.5025818   0.9664187
O   -3.7824406  -0.1051051   0.3694466
H   -4.7326537  -0.1146544   0.2560662
H   -3.5651927   0.8182522   0.4961975
O   -1.9509681  -1.3662447   2.0834515
H   -2.7880476  -1.0661679   1.7297522
H   -1.8671303  -2.2666716   1.7703160
O    2.0042800  -0.9984381   2.5347254
H    1.2075607  -0.7216336   3.0254424
H    1.8227952  -1.7759012   1.9736550
H    2.3720975  -0.2616027   2.0113044
52
   Energy =     -991.1186970559  kJ/mol
O   -2.1320821   3.0166486   2.9646692
H   -2.9316466   3.5308927   2.8546653
H   -1.4555971   3.5267649   2.5196966
O    2.0184849  -1.8392671   2.0080968
H    2.3418844  -2.7268652   1.8550162
H    2.7285716  -1.4029741   2.4784972
O    3.8252596  -0.2467956   3.5157878
H    3.3915629  -0.0561564   4.3473016
H    4.6633019  -0.6353985   3.7658363
O   -0.2486564  -0.0321697   5.9203749
H   -0.7451051  -0.4876585   6.6000219
H   -0.6739315   0.8217533   5.8441659
O    1.7032689   3.2956178   5.3439761
H    2.0726361   2.4321288   5.5278396
H    0.7560635   3.1602985   5.3624653
O    0.2231836   3.0954018  -1.0381460
H    0.1049479   3.5767393  -0.2194972
H    1.1509601   2.8608638  -1.0467359
O    2.5433888   4.3441242   3.0134397
H    2.2883770   4.0572877   3.8901068
H    3.0282625   5.1563792   3.1583209
O    0.0542642   3.8416558   1.6967235
H    0.4186964   2.9638510   1.8085228
H    0.7118595   4.4245269   2.0757762
O    1.4022066  -0.7129061  -0.6236983
H    2.0238073   0.0054629  -0.7394987
H    1.5613258  -1.0267723   0.2662570
O    2.4678244   0.5358499   5.8416377
H    2.8887378   0.4217458   6.6934965
H    1.5752800   0.2153920   5.9701778
O    0.9426563   1.3492500   1.7388119
H    1.8882757   1.4069067   1.8742041
H    0.6452830   0.7143151   2.3901782
O   -1.0763758   2.5459420   5.4556056
H   -1.5790557   3.0517659   6.0938112
H   -1.5164361   2.7073744   4.6212568
O    2.8176669   1.7784414  -0.8675406
H    3.4991363   1.9246894  -1.5233319
H    3.2516588   1.9408170  -0.0302016
O    3.5936615   2.0697779   1.7990907
H    3.4519709   2.8882103   2.2744256
H    3.9856770   1.4821153   2.4447127
O   -0.2239056  -0.6726219   3.1945790
H    0.3822398  -1.3733291   2.9548950
H   -0.2681307  -0.7099338   4.1498294
O   -2.1115038   0.5389523   1.4709365
H   -1.6239233  -0.0176089   2.0778600
H   -2.1929460   1.3767306   1.9262891
O   -0.7234107   0.7368225  -0.6935260
H   -0.4379780   1.6539915  -0.8653251
H    0.0366154   0.1248949  -0.6840100
H   -1.2388477   0.6748160   0.1327097
52
   Energy =     -990.1603455627  kJ/mol
O    0.5882436   3.7006601  -0.0949778
H    0.6839121   3.7544300   0.8557101
H    0.7939677   4.5816521  -0.4070387
O   -1.7784720   2.3709659  -0.5970849
H   -2.4959055   2.9364518  -0.8823325
H   -1.0262467   2.9576617  -0.5209512
O    0.9260812   3.7132521   2.7158482
H    0.8803567   4.5329250   3.2076783
H    0.3367913   3.1205441   3.1819876
O    2.3185942  -2.1146413   2.4317658
H    3.0199639  -1.7682396   1.8804604
H    2.0526236  -1.3734614   2.9756069
O   -1.6810548  -1.6704219   0.1776682
H   -2.4138442  -2.2847315   0.1390072
H   -0.9166547  -2.2193950   0.3513697
O    0.6415193  -3.0175471   0.5715910
H    0.6457196  -3.9605058   0.7348773
H    1.1512719  -2.6470479   1.2918229
O    2.4109634  -2.1376958  -1.4594075
H    3.1312449  -1.8776851  -0.8854387
H    1.7552680  -2.5080465  -0.8688525
O    1.8461422   0.1371565   4.2224275
H    2.0227243  -0.1554241   5.1163327
H    0.9860225   0.5538148   4.2718371
O   -1.1248071   0.0080630  -2.0503770
H   -1.3717264   0.8507505  -1.6699037
H   -1.3407051  -0.6332326  -1.3736354
O    3.1100579   1.9228586   2.4710612
H    2.5537358   2.6859477   2.6261484
H    2.9403118   1.3467690   3.2161507
O    4.5986808   1.3761109   0.2686604
H    4.2623925   1.6938601   1.1063936
H    5.4468417   1.8084820   0.1710406
O   -0.5024498   1.6478210   3.8932867
H   -0.9797791   1.2466859   3.1672711
H   -1.1611090   1.7656835   4.5774853
O   -1.3485719   0.6889084   1.5736389
H   -1.7095330   1.2851745   0.9178760
H   -1.6225335  -0.1809743   1.2836381
O    2.5268648   2.1118073  -1.6041321
H    1.8874503   2.4507041  -0.9779138
H    3.2722746   1.8461738  -1.0659367
O    1.3664427   0.5131369   0.6191406
H    0.4860194   0.5762874   0.9888948
H    1.9279399   0.9475096   1.2609291
O    4.2937552  -1.3783288   0.4942198
H    5.1418282  -1.8202766   0.5303525
H    4.5102873  -0.4510934   0.3983053
O    1.4057497  -0.0379600  -2.4667992
H    1.8022841  -0.8415494  -2.0805478
H    0.4408376  -0.0146420  -2.3233192
H    1.8346932   0.7688187  -2.1243064
52
   Energy =     -989.5729774352  kJ/mol
O   -1.7624583   1.2588756  -3.2204851
H   -1.7674929   1.4560862  -4.1569326
H   -0.8751658   0.9456258  -3.0460206
O   -2.0441147   3.0795237  -1.1829987
H   -2.0472853   2.5620330  -1.9880109
H   -2.3413533   3.9476795  -1.4546713
O    0.7016094   0.5305815  -2.2050801
H    0.8367388   1.2258132  -1.5614620
H    1.5243748   0.4914265  -2.6922918
O   -1.9716896  -2.7603232   2.0923079
H   -2.6096541  -2.4255657   2.7222206
H   -2.4319349  -3.4643167   1.6357789
O   -2.8465532   1.2198472   2.8886058
H   -2.8186067   1.8865788   3.5745645
H   -1.9316513   1.0965938   2.6363870
O   -3.9955565  -1.2865064   3.3331867
H   -4.4240521  -1.3301711   4.1877838
H   -3.6549498  -0.3936996   3.2808957
O   -5.3972242  -2.0324364   0.9609119
H   -5.0110563  -1.7696661   1.7961827
H   -4.8626622  -2.7715343   0.6713794
O    0.5532629  -1.8576419   1.7140498
H   -0.2392494  -2.3109019   2.0009835
H    1.2618756  -2.2866573   2.1932837
O   -4.1567454   2.0026347   0.4698896
H   -3.4409403   2.3510153  -0.0612461
H   -3.7396756   1.7345449   1.2884444
O    0.3269851  -2.1587889  -1.1399726
H    0.4054554  -1.2460748  -1.4168241
H    0.4682870  -2.1355005  -0.1937471
O   -3.5604603  -4.0686952   0.2277192
H   -3.0815463  -3.8315343  -0.5661620
H   -3.8561356  -4.9652390   0.0707589
O    0.5121305   2.5304921  -0.2800442
H    1.0938214   3.2836721  -0.1790149
H   -0.3278774   2.9090722  -0.5387239
O   -0.4026757   0.7706231   1.7486433
H    0.1237462   1.3752035   1.2259447
H    0.1466167  -0.0075746   1.8410423
O   -3.6704451  -0.8410606  -2.6830014
H   -3.1452623  -1.5793943  -2.3749468
H   -3.0336478  -0.1460608  -2.8482760
O   -2.2735005  -0.6465630   0.1185906
H   -1.6485657  -0.0334664   0.5051398
H   -2.2497272  -1.4093728   0.6960050
O   -2.1169258  -3.0357826  -1.8537525
H   -1.8378699  -3.6094489  -2.5671149
H   -1.3030617  -2.6706191  -1.5071518
O   -5.0881833  -0.1069885  -0.6923068
H   -4.5378191  -0.3849449  -1.4486302
H   -5.2230090  -0.8407619  -0.0633519
H   -4.7111246   0.6758287  -0.2482240
52
   Energy =     -989.3884761061  kJ/mol
O   -2.4677288  -3.1382463   1.2969111
H   -1.7704383  -3.7458018   1.0509160
H   -3.1325288  -3.2481416   0.6173412
O    1.3735654   0.9581962  -1.4934038
H    1.7416155   0.0863199  -1.6356078
H    1.8828289   1.5301441  -2.0673180
O   -0.1860024  -3.2559420  -2.2660184
H   -0.1736189  -3.9007446  -2.9730739
H   -0.9956302  -2.7645764  -2.4035458
O   -2.5043024  -1.6847555  -2.5918835
H   -2.9526658  -1.6621611  -3.4370527
H   -3.1992514  -1.8539038  -1.9560485
O   -4.4184093  -0.1705339   1.3797103
H   -4.0301913  -0.5847056   2.1501646
H   -5.2566141   0.1727738   1.6885855
O   -0.8389895   0.2497164   3.9805522
H   -1.4569742  -0.3995328   3.6452589
H    0.0231006  -0.1081145   3.7693438
O   -0.2333381  -4.4034232   0.4472018
H    0.4543773  -3.8784729   0.8562568
H   -0.1990240  -4.1642329  -0.4787905
O   -3.0398291  -1.5140470   3.3483645
H   -3.3846733  -1.8343297   4.1816427
H   -2.8295947  -2.3067414   2.8551217
O    1.4895830   1.9233073   1.2252299
H    1.8230978   1.2081692   1.7667062
H    1.4700498   1.5638856   0.3385024
O    2.0651393  -1.7258794  -1.6233242
H    2.8408418  -2.0667043  -2.0682683
H    1.3414555  -2.2481062  -1.9688848
O   -0.9461246  -0.8398135   1.0250360
H   -1.5640293  -1.5704429   1.0100139
H   -1.1187882  -0.3628271   0.2135420
O   -4.3629788  -2.1652972  -0.5797653
H   -5.2483216  -2.4655819  -0.7843341
H   -4.4909167  -1.4385188   0.0295592
O    1.8591003  -0.2222204   3.0522307
H    2.5782474  -0.3037121   3.6783598
H    1.9205157  -1.0100575   2.5124231
O    1.4156144  -2.1252041   1.1631884
H    0.6012735  -1.6467936   1.0088395
H    1.9050035  -2.0359031   0.3456464
O   -1.3714308   0.5792171  -1.3335022
H   -1.6998968  -0.0310987  -1.9934082
H   -0.4842779   0.7911634  -1.6231395
O   -2.7205126   2.0149502   0.6431005
H   -2.3447637   1.6972543  -0.1777121
H   -3.3097066   1.3150978   0.9240069
O   -0.8071659   2.1877037   2.3341905
H   -1.5372336   2.1221114   1.6900753
H   -0.8693623   1.4893493   3.0128793
H    0.0609430   2.1729247   1.8888209
52
   Energy =     -988.5710258189  kJ/mol
O   -2.1907466  -1.0048920   1.5620707
H   -1.4591687  -1.5804597   1.7842570
H   -1.8458190  -0.1205467   1.6837650
O   -0.5061552   1.2664198   1.5881291
H   -0.2810618   1.5587203   0.7050976
H   -0.5522587   2.0717931   2.1030073
O   -3.0492592  -4.8427000   0.4233158
H   -3.4156798  -4.2769798   1.1026890
H   -3.4565557  -5.6952172   0.5755503
O   -0.2835716  -4.2947436   0.2356003
H   -0.3868740  -3.4192028  -0.1367009
H   -1.1725185  -4.6475779   0.2692553
O    1.4277937  -0.7933902   1.4243016
H    0.9308087  -0.0386669   1.7393413
H    1.1858721  -1.5044813   2.0173232
O    0.3491881   1.6469632  -1.0409936
H    0.6786729   2.4859806  -1.3624602
H    1.0853335   1.0443605  -1.1449703
O    2.3901173  -0.1417968  -1.0997323
H    2.5494911  -0.9179092  -1.6364825
H    2.4759804  -0.4516765  -0.1983704
O   -3.9492523  -3.0494015   2.2947600
H   -3.5842731  -2.1693756   2.2042291
H   -4.8753215  -2.9062612   2.4890741
O   -3.2492596  -3.3705369  -1.9395390
H   -3.2960823  -3.9917747  -1.2130939
H   -2.5039187  -3.6672608  -2.4613370
O   -1.0162993  -4.1633018  -3.5335637
H   -0.2897589  -4.6197419  -3.1097090
H   -1.2231133  -4.6998193  -4.2985658
O   -0.2132890  -2.7912386   2.5457333
H   -0.4112888  -3.1710193   3.4015452
H   -0.1532885  -3.5436536   1.9574113
O    1.1471281  -4.9370947  -1.9744456
H    0.7383470  -4.8870101  -1.1105933
H    1.6006047  -5.7798312  -1.9768066
O   -1.7314779   0.4945825  -2.5282121
H   -1.0819870   0.9900792  -2.0297185
H   -1.2140112  -0.0843965  -3.0875535
O    2.5495013  -2.5276108  -2.7421716
H    3.3938267  -2.7490947  -3.1344861
H    2.2134472  -3.3599185  -2.4102337
O   -0.2680666  -1.7759485  -0.6258317
H    0.4242078  -1.3331043  -0.1354273
H   -0.0522926  -1.6148140  -1.5441609
O   -0.0165003  -1.5522075  -3.4007773
H   -0.3908326  -2.3925500  -3.6645027
H    0.9249035  -1.6550043  -3.5387733
O   -2.9959567  -1.0314226  -0.9426306
H   -3.0895862  -1.9224468  -1.3292763
H   -2.5691021  -1.0684589  -0.0659271
H   -2.5166429  -0.4320334  -1.5452719
52
   Energy =     -988.2768791823  kJ/mol
O   -0.5365171   4.1637531   1.1769758
H   -0.5637858   4.2374555   2.1307449
H   -0.2419432   3.2679438   1.0138710
O   -3.1035397   3.4417791   0.4734533
H   -3.7501447   4.1108168   0.2495296
H   -2.2970573   3.9315361   0.6333769
O    3.6896189   4.9289338   0.6900482
H    4.4651566   5.2881982   0.2595583
H    2.9523798   5.3207499   0.2222770
O    1.3399693  -0.4627976   2.2206840
H    2.1410562  -0.5281751   1.7012258
H    1.5675837   0.1264706   2.9395761
O   -2.9957717  -0.7247273   0.9182999
H   -3.7128039  -1.3492484   0.8101823
H   -2.2116864  -1.2691336   0.9867353
O   -0.5328155  -2.0616834   1.0743827
H   -0.4961637  -2.9942746   1.2859994
H    0.0480862  -1.6478476   1.7124613
O    0.8780695  -1.1584352  -1.2710427
H    1.7064445  -0.8840781  -0.8781379
H    0.3822341  -1.5373428  -0.5454894
O    1.7898285   2.0126818   3.4825052
H    0.9407905   2.4023316   3.6902523
H    2.3672961   2.3060608   4.1869987
O   -2.6626638   1.1850452  -1.2071850
H   -2.8097609   2.0105964  -0.7460137
H   -2.7997761   0.5108616  -0.5419574
O    2.7648664   2.3718540   0.8049417
H    2.4078526   2.3567542   1.6927279
H    3.2889089   3.1718881   0.7706434
O    1.3586077   2.8754370  -1.5494513
H    1.7266376   2.6960132  -0.6844586
H    1.1506565   3.8094214  -1.5326986
O   -0.7569704   3.1230492   3.8386317
H   -1.4448181   2.5063200   3.5889082
H   -1.0363945   3.4628879   4.6885042
O   -2.6296605   1.5877849   2.5007699
H   -3.0913438   2.1862848   1.9138307
H   -2.9863014   0.7245424   2.2922729
O    1.1786857   5.5123056  -0.4913501
H    0.8766456   6.3637054  -0.8071688
H    0.5465871   5.2691823   0.1848109
O   -0.2922684   1.4643262   0.9192449
H    0.3464206   0.8501399   1.2807733
H   -1.0755597   1.3387329   1.4545320
O    3.1748180  -0.2364006   0.1866115
H    4.0523616  -0.5613059  -0.0139006
H    3.2815138   0.7115909   0.2626326
O   -0.2675871   0.9732715  -2.1034752
H    0.3028228   1.7389402  -1.9020561
H    0.1494825   0.1369223  -1.8228354
H   -1.1536729   1.0776256  -1.7083198
52
   Energy =     -987.4237616001  kJ/mol
O    3.2799062  -3.7766362  -1.2989196
H    2.6944464  -3.8468871  -2.0526788
H    4.1491995  -3.9652721  -1.6519024
O    2.2832788  -3.0012210   2.6827849
H    1.4219872  -2.9282035   3.0935116
H    2.8950940  -3.0567709   3.4165747
O    1.3124116  -3.8836727  -3.1864188
H    1.4859880  -4.1574510  -4.0868454
H    0.9540642  -3.0001578  -3.2691213
O    0.0468130  -1.5465737  -3.1556795
H    0.3673143  -0.8989315  -2.5282325
H   -0.8016801  -1.8191107  -2.8069184
O    2.4031645  -1.6175767   0.2045127
H    2.5930122  -1.8620795   1.1100664
H    2.8782581  -2.2600590  -0.3221313
O   -0.3347048  -2.9006575   3.7323282
H   -0.4749389  -2.9160242   4.6788743
H   -0.8352372  -2.1439384   3.4278700
O   -1.1958193   1.0638730   0.5140711
H   -0.4050759   0.8836830   0.0060280
H   -1.0861999   1.9650049   0.8170498
O    2.2217048  -5.2264054   0.8888318
H    2.6387906  -4.8504678   0.1138727
H    2.2497721  -4.5257716   1.5401196
O   -0.9419133  -5.1084252  -1.9635902
H   -0.1792685  -4.7760221  -2.4365937
H   -1.5568528  -4.3752026  -1.9543610
O   -2.1156159  -2.4801859  -1.4546250
H   -2.5685621  -1.6383949  -1.4090286
H   -1.4036817  -2.4042843  -0.8196133
O    0.9668439   0.3048807  -1.0817518
H    1.5917954  -0.2283117  -0.5908417
H    1.4948639   1.0098531  -1.4559979
O   -3.3552920  -0.0841795  -0.8236578
H   -2.7097588   0.5384051  -0.4897018
H   -3.9190731   0.4376760  -1.3943320
O   -1.7600939  -4.9384543   2.2376869
H   -1.2654283  -4.3313959   2.7878117
H   -2.4370422  -4.3972858   1.8318187
O   -0.1855771  -2.6926019   0.3866763
H   -0.5493263  -2.1680547   1.0996897
H    0.6905909  -2.3336747   0.2475637
O   -1.7468464  -1.2098759   2.1456245
H   -1.6798771  -0.3393934   1.7536722
H   -2.5629465  -1.5679156   1.7968560
O   -3.5073481  -3.1029273   0.9786488
H   -3.2962279  -3.0445492   0.0470526
H   -4.4600609  -3.1898651   1.0037757
O   -0.2168906  -5.8201263   0.4023564
H   -0.4940446  -5.5215944  -0.4843510
H    0.7133651  -5.5855919   0.5806919
H   -0.8093888  -5.4717171   1.0949908
52
   Energy =     -986.7635435393  kJ/mol
O   -0.9063120   2.4443768   1.3027468
H   -1.0873365   1.9003861   2.0690076
H    0.0485880   2.4636753   1.2423733
O   -1.2223843  -0.2522910  -4.1515195
H   -0.6743990   0.4147726  -4.5645442
H   -0.6553160  -0.6555575  -3.4945104
O    0.4146632  -1.6013669  -2.2736777
H    0.8681928  -1.2396075  -1.5125651
H    1.0285085  -2.2386592  -2.6382373
O   -0.7712821  -1.5638941   1.8475211
H   -0.6353808  -2.2736613   2.4749066
H   -1.3146111  -0.9304197   2.3158745
O   -4.3163043   1.1636875   0.9651821
H   -5.2231748   1.2835018   1.2463966
H   -4.0422143   2.0295894   0.6636198
O   -3.2448506   3.2244803  -2.7375546
H   -3.0814346   3.2731170  -1.7958641
H   -2.4495000   3.5755840  -3.1375480
O    1.7174508   2.1333057   0.3806388
H    2.5562185   2.5389048   0.5992922
H    1.5902190   2.3304519  -0.5471525
O   -3.1205355   3.5311757   0.1391315
H   -3.4124573   4.4062822   0.3937323
H   -2.2767075   3.4227720   0.5773713
O    0.4977312   1.7974925  -5.0132972
H    0.8884859   1.7538866  -5.8857997
H    0.0548895   2.6455715  -4.9908369
O    1.3899988  -0.7169915   0.1026984
H    1.6009213   0.2035556   0.2574755
H    0.7626990  -0.9383755   0.7906921
O   -1.4517141   1.0960379  -1.0695430
H   -1.5407132   0.1490672  -0.9638221
H   -1.3100083   1.4243027  -0.1818421
O   -2.3158536   0.5577131   2.8249012
H   -2.6337103   0.6063291   3.7262640
H   -3.0965318   0.6910168   2.2876649
O   -0.7199150   4.0131839  -3.7683997
H   -0.5209369   4.9453709  -3.8537598
H   -0.1465187   3.7088558  -3.0652266
O    0.6835293   2.3022657  -2.1493190
H    1.0631637   1.8807449  -2.9200649
H   -0.0457411   1.7348234  -1.9002708
O   -1.8782532  -1.6625635  -0.7223016
H   -1.5602233  -1.8581131   0.1588730
H   -1.1999458  -2.0055020  -1.3038026
O   -4.3488775  -0.5766450  -1.3495640
H   -4.3742745   0.0176820  -0.5999096
H   -3.6454789  -1.1921528  -1.1440602
O   -3.4413912   0.7453966  -3.3357311
H   -3.3543308   1.6893479  -3.1042961
H   -2.5881817   0.3714439  -3.6262108
H   -3.8200091   0.2326781  -2.5968442
