28
   Energy =     -591.7338468448  kJ/mol
O    1.2132633   3.6818035   1.9348611
H    1.6976393   4.0617632   2.6675696
H    1.8707193   3.1927672   1.4404459
O    0.0561181   0.9006021  -0.4360773
H   -0.4056246   1.0794250   0.3828655
H    0.9691964   1.1177807  -0.2490674
O    1.7958145   3.8597273  -2.0771257
H    1.0863304   3.3666855  -2.4886998
H    2.3203412   4.1822186  -2.8097390
O    0.3017774   5.4068581  -0.1315399
H    0.5705734   4.9509105   0.6657754
H    0.9651351   5.1691773  -0.7790858
O   -0.9433690   1.9412259   2.0588051
H   -0.2102473   2.5244131   2.2544490
H   -1.0201996   1.3842729   2.8332415
O    2.5606898   2.2339542   0.0316260
H    2.5573389   2.7674337  -0.7628799
H    3.4299647   1.8340424   0.0484450
O   -3.0611427   3.1418621   0.7914560
H   -2.4436739   2.7714296   1.4218235
H   -3.6659414   3.6587338   1.3233521
O   -0.6006695   2.4136511  -2.4619127
H   -0.4593795   1.7295088  -1.8078196
H   -1.0207407   1.9626015  -3.1939959
O   -1.7511350   4.2726353  -1.0795121
H   -1.0091243   4.7896252  -0.7130053
H   -1.4355390   3.5957649  -1.7075496
H   -2.2901581   3.8743402  -0.3702866
28
   Energy =     -590.1807669309  kJ/mol
O   -1.3236587  -3.7676914  -1.7111818
H   -1.4346390  -3.4717385  -2.6144794
H   -1.9414593  -4.4926766  -1.6186070
O   -4.2842600  -3.9540847   0.9078475
H   -5.1786624  -3.6157324   0.8702554
H   -3.7309934  -3.1856155   0.7692749
O   -2.9755214  -5.1670994   3.0736799
H   -3.6565642  -4.7841404   2.5210730
H   -3.4255236  -5.3923592   3.8876868
O   -0.7730089  -3.3487309   2.7466610
H   -1.5314110  -3.8084575   3.1062843
H   -1.1283279  -2.8241515   2.0294329
O   -3.0590302  -5.7224440  -0.8363090
H   -3.5894083  -6.3075408  -1.3768754
H   -3.6968951  -5.2164187  -0.3333993
O    1.2002321  -4.4033553  -0.6986997
H    1.7921576  -4.9252388  -1.2400989
H    0.4275012  -4.2705613  -1.2474291
O   -2.1694720  -2.2370613   0.4806229
H   -1.7999804  -2.5637743  -0.3394904
H   -2.1717252  -1.2853206   0.3804438
O   -1.5093172  -6.8814043   1.2992039
H   -2.0867614  -6.5800293   2.0003333
H   -1.9706789  -6.6514774   0.4928974
O    0.4377658  -5.2679703   1.6065155
H    0.7877304  -4.9742160   0.7442981
H    0.0843210  -4.5172667   2.1200390
H   -0.2319269  -5.9691882   1.4970129
28
   Energy =     -589.4535478169  kJ/mol
O    0.7535145   2.9329630   2.3078610
H    0.3212934   2.0898542   2.4427826
H    0.3533734   3.5139348   2.9545527
O   -3.7449957   2.7167759   1.4061042
H   -3.4481153   3.5865162   1.1391491
H   -3.6135402   2.6987960   2.3538633
O   -0.9192175   0.7127035   2.8021651
H   -0.5438601  -0.1118702   3.1104446
H   -1.3757570   0.4810605   1.9936081
O   -2.6854327   2.4382711   4.0601767
H   -3.1688053   2.1591673   4.8375462
H   -2.1209962   1.6948934   3.8488658
O   -2.1804361   5.2030174   1.1263021
H   -2.4595804   6.0805402   0.8657576
H   -1.9304204   5.2938260   2.0455938
O   -1.1549345   4.6636059   3.6160662
H   -1.7282260   3.9991502   3.9977554
H   -0.9773075   5.2691901   4.3354880
O   -0.9350017   2.1179614  -1.3965640
H   -0.3031149   1.6367064  -1.9303842
H   -1.3780555   1.4431834  -0.8825316
O   -2.3525822   0.6642902   0.4575643
H   -2.9694651   1.3520319   0.7072006
H   -2.9058695  -0.0596162   0.1648461
O   -0.0973379   3.9471859   0.1621436
H   -0.8341715   4.5402667   0.4019706
H    0.3185555   3.5598385   0.9553525
H   -0.3882892   3.2539779  -0.4599461
28
   Energy =     -588.7186229899  kJ/mol
O   -3.0014701   0.7405713   1.8840615
H   -3.5007514   0.5747254   1.0846464
H   -3.6333235   0.6155510   2.5918627
O    1.0700529   0.9737461   4.1571449
H    0.6518772   1.1291965   5.0037945
H    1.9484069   0.6636797   4.3766995
O   -0.7166249   1.3546256   6.2531815
H   -1.2160827   0.5383549   6.2434090
H   -0.5072768   1.4967848   7.1761200
O   -2.2526628  -0.7934562   5.5154224
H   -1.7705210  -1.0137955   4.7186532
H   -2.3604224  -1.6289739   5.9694590
O    0.5414974   2.8753256   2.2599235
H    0.9076945   2.3356279   2.9602644
H    1.0640989   3.6768647   2.2764774
O   -4.1936317   0.7495970   4.3672077
H   -5.1128979   0.6010475   4.5879654
H   -3.7173375   0.0830546   4.8618958
O   -0.9281736  -0.8874419   3.2289927
H   -1.4368242  -0.4664682   2.5362396
H   -0.1546258  -0.3330108   3.3293975
O   -2.5931388   3.0593423   4.9851521
H   -3.3169620   2.4333267   4.9911258
H   -1.9016552   2.6314339   5.4897274
O   -1.9834103   3.0514946   2.5397628
H   -1.0154792   3.0245861   2.4190526
H   -2.4120411   2.2698894   2.1428314
H   -2.2207368   3.1459745   3.4815352
28
   Energy =     -586.5086548503  kJ/mol
O   -1.7341742   3.1381506  -0.1257520
H   -1.6884824   2.3658144  -0.6890107
H   -1.2829913   2.8768836   0.6767596
O    0.1717065  -0.2535716   0.5574397
H   -0.2842080  -0.1081636  -0.2713242
H    1.0443218  -0.5522023   0.3020704
O   -3.0502030   0.8522399   2.7800752
H   -2.1359626   1.1100413   2.6636530
H   -3.0400827   0.2678898   3.5378904
O   -3.9216896  -0.2191989   0.3362249
H   -4.1288008  -1.1487740   0.4302792
H   -3.6465474   0.0550091   1.2108437
O   -0.6026159   1.7851271   2.0855452
H   -0.1269601   1.0898334   1.6314862
H    0.0419251   2.1677557   2.6805356
O   -5.3942354   1.7076321  -1.0174351
H   -5.1632878   0.9248287  -0.5177018
H   -6.3499358   1.6893737  -1.0638527
O   -1.7650353   0.5701103  -1.2873810
H   -2.5503200   0.1841565  -0.8998002
H   -1.8636276   0.4214606  -2.2276118
O   -4.6887037   3.0887763   2.7298967
H   -4.5724640   3.7411404   3.4203754
H   -4.1041561   2.3721330   2.9760223
O   -4.1833509   3.5816243   0.2624387
H   -4.3960925   3.4944143   1.2107640
H   -3.2275058   3.4688781   0.1017089
H   -4.7091627   2.9616524  -0.2773227
28
   Energy =     -586.2962687158  kJ/mol
O   -1.8724136   1.8547344   4.7622459
H   -2.4234361   2.4288969   5.2938123
H   -1.5917257   1.1662980   5.3648411
O   -1.3896604  -1.9375169   3.6353728
H   -1.7959484  -2.7955994   3.7556881
H   -1.2306534  -1.6205729   4.5242566
O    1.7827292   0.1422391   4.6319964
H    2.6652858   0.0677485   4.9944826
H    1.7831100  -0.4455925   3.8768109
O    0.5740427   2.4854385   3.4328778
H    1.1653844   1.9277132   3.9379606
H   -0.2169841   2.5434036   3.9683849
O   -2.5592787   0.3890348   2.4079803
H   -2.4481617  -0.4926959   2.7630231
H   -2.6143368   0.9530431   3.1791576
O   -0.6288814  -0.4224145   5.8445622
H   -0.6245316  -0.6986928   6.7608060
H    0.2918416  -0.2635446   5.6374852
O    2.1083995  -3.0949796   0.6630198
H    2.9293092  -3.5652561   0.8072366
H    2.0345120  -3.0275605  -0.2887399
O    0.9889181  -1.2659296   2.3832461
H    0.2472310  -1.7809116   2.7003346
H    1.4478750  -1.8516072   1.7814226
O   -0.2096827   0.8960220   1.6216949
H    0.3063908   0.0737470   1.7202719
H   -1.1597964   0.7393515   1.7795686
H    0.1342440   1.6020220   2.2008875
28
   Energy =     -586.1277949315  kJ/mol
O    0.2279131  -1.9236067  -3.9577774
H    1.0442379  -1.4629269  -4.1507521
H   -0.3614538  -1.2423482  -3.6346908
O    3.4278587  -2.7042528  -1.9492710
H    4.0527418  -3.3787292  -2.2147027
H    2.5835948  -3.1543814  -1.9279656
O    1.5852761   1.3565538  -2.1494826
H    1.9536360   2.2361929  -2.2294659
H    2.1280457   0.8160591  -2.7231706
O    0.8318090  -3.4615293  -1.9030622
H    0.5238526  -3.0815279  -2.7256271
H    0.5006874  -4.3593456  -1.9147089
O    2.7967650  -0.5718487  -3.6565478
H    3.4389528  -0.4014038  -4.3453108
H    3.1864900  -1.2717486  -3.1329967
O   -0.3014465  -1.5244522  -0.2112693
H    0.0335282  -2.2945821  -0.6701193
H   -0.8375904  -1.0717703  -0.8620228
O   -1.0430039   0.1502952  -2.4468555
H   -1.8625302   0.5990255  -2.6539043
H   -0.3822769   0.8425789  -2.4527195
O    3.7917032  -1.1692196   0.3008857
H    4.0203098  -1.6096412   1.1191883
H    3.7757515  -1.8688962  -0.3518390
O    1.5805311   0.0916374   0.1392271
H    0.8344422  -0.5342825   0.0778983
H    2.4275329  -0.3772545   0.2613503
H    1.6114781   0.6834013  -0.6360428
28
   Energy =     -585.8215186864  kJ/mol
O    2.7156216   2.8151207  -0.4183205
H    3.5356016   2.5966209   0.0241067
H    2.4342470   1.9939984  -0.8213560
O    3.2533012  -0.6064128   1.2615515
H    2.6733950  -0.4198392   1.9996235
H    3.5820707  -1.4888895   1.4318356
O   -0.4338230   0.9625425   0.9612099
H    0.0467388   0.5611374   0.2374795
H   -1.3549447   0.8669965   0.7198453
O    4.4279667   3.3766676   3.1598027
H    5.1198708   3.4383731   3.8180674
H    4.7571608   2.7411230   2.5245346
O    4.8341089   1.6426845   1.0146796
H    5.6921393   1.5028062   0.6145932
H    4.4776805   0.7623174   1.1319996
O    1.5724857   0.2022331  -0.7535998
H    1.5051409  -0.3216415  -1.5516420
H    2.1738570  -0.2889466  -0.1941837
O    1.8571071   2.9511722   3.6107534
H    1.5163867   3.5068222   4.3114772
H    2.7923951   3.1513831   3.5790778
O    1.4534789   0.1370012   3.0836927
H    1.6046165   0.9851728   3.5003623
H    0.6113659   0.2344851   2.6396275
O    0.8715210   3.1909518   1.2414733
H    1.5898357   3.1394061   0.5830261
H    0.2248265   2.4707689   1.1177455
H    1.2243628   3.1981694   2.1512184
28
   Energy =     -585.7468201701  kJ/mol
O   -2.4089470   0.2632523   4.9587503
H   -2.8926873   0.6117446   5.7073488
H   -2.6794292   0.8111223   4.2221846
O   -2.1892845  -0.3073762   0.7880204
H   -2.8233618  -0.6631249   0.1657342
H   -2.1173451  -0.9779044   1.4670403
O    0.5583223  -0.0254726   0.5315079
H   -0.3769658  -0.1109342   0.3477042
H    0.9429023   0.2451416  -0.3019892
O    1.1337792  -2.3467515   1.9857860
H    1.5694678  -3.0573148   1.5155451
H    1.1095667  -1.6237893   1.3592154
O   -2.4966186   1.7826124   2.5793508
H   -2.6025978   1.1674490   1.8539588
H   -3.1024480   2.4959603   2.3794590
O    1.4160750  -1.6599145   4.6285219
H    1.5616286  -1.9164135   3.7180969
H    2.2857672  -1.6857179   5.0270454
O   -1.3864304  -1.6369635   2.9420732
H   -1.8477756  -1.9653541   3.7135468
H   -0.6850395  -2.2709775   2.7939912
O    0.3770251   1.8970285   2.6265789
H   -0.5410007   2.1279404   2.4860102
H    0.5879206   1.3028145   1.9066594
O    0.1659366   0.5834637   4.7771484
H    0.6339738  -0.2707552   4.7185230
H    0.3112946   1.1229879   3.9771670
H   -0.7858004   0.4551042   4.9500823
28
   Energy =     -585.2553710651  kJ/mol
O   -0.6247955   1.4019958   2.8894987
H    0.1134970   1.6960805   3.4226870
H   -1.0404035   0.7166163   3.4123526
O    1.3884676  -2.1142478   3.9880734
H    1.3960345  -3.0149788   4.3113034
H    0.6602142  -1.6996015   4.4502061
O    3.4048960  -0.2423785   4.0492542
H    2.8425296  -1.0101640   4.1497564
H    4.1291026  -0.3943186   4.6561233
O    2.4377334   1.9144173   0.2523156
H    3.1249562   1.2753795   0.4399502
H    2.6754079   2.2790890  -0.5999617
O    1.3437461  -1.7478547   1.1632260
H    1.2186886  -1.9853288   2.0818217
H    2.2712971  -1.5214616   1.0980606
O    1.4023416   1.5814068   4.8663460
H    1.6705455   2.3869436   5.3079661
H    2.2244053   1.1525633   4.6293737
O   -0.4600561  -0.4320253   5.1310340
H    0.0952359   0.2733319   5.4626562
H   -1.0588782  -0.6251572   5.8521189
O    3.8235797  -0.3161989   1.2617850
H    3.8879432  -0.2222997   2.2119910
H    4.6893880  -0.6215865   0.9916634
O    0.3160581   0.5287119   0.6992085
H   -0.0962560   0.8713507   1.5145498
H    1.0384243   1.1103549   0.3957879
H    0.6257349  -0.3890895   0.8172190
28
   Energy =     -585.1431769097  kJ/mol
O   -1.5740212   0.7137794  -0.3582550
H   -2.2925362   1.2665721  -0.6648617
H   -1.5262368   0.0048996  -0.9993925
O   -3.4626488   4.2339975   1.3824904
H   -3.1192723   3.7172383   2.1111219
H   -4.3156819   4.5421045   1.6878688
O   -2.5170968   0.2563291   2.3104638
H   -2.1243134   0.1530082   1.4439205
H   -2.3389251  -0.5722202   2.7549997
O   -2.0530601   2.7541336   3.1876606
H   -2.2055051   1.8215760   3.0361740
H   -2.1099639   2.8553534   4.1375910
O   -1.2187710   5.7643226   0.6962382
H   -1.1751880   6.7082889   0.8474979
H   -2.0973347   5.5157038   0.9828841
O    0.2855344   3.6422668   1.8925729
H   -0.3918931   3.2504599   2.4434183
H   -0.0511804   4.5126680   1.6807330
O   -0.9147420   4.3472574  -1.7516379
H   -0.9842466   5.0559059  -1.1122337
H   -1.7925318   3.9675171  -1.7853074
O   -3.2460771   2.7932677  -0.9879236
H   -4.0779965   2.7010888  -1.4518896
H   -3.4742395   3.2392462  -0.1725119
O    0.2866818   2.5848637  -0.3962357
H    0.3772734   2.9478769   0.5049858
H   -0.2761902   1.7877928  -0.4024504
H   -0.0464602   3.2589829  -1.0181404
28
   Energy =     -583.5237387133  kJ/mol
O    0.8044268   4.5471389  -3.5580966
H   -0.1033452   4.3195949  -3.7581594
H    0.9128019   5.4313523  -3.9077718
O   -0.3377545   0.9700543  -4.6807165
H   -0.5521829   0.3241992  -5.3535782
H    0.5371160   1.2791936  -4.9149934
O    2.4090322   1.3058013  -1.8264280
H    3.0818206   0.8850005  -1.2915133
H    2.2151990   2.1235341  -1.3686147
O   -1.3258942   2.2801770  -1.1735213
H   -0.6224165   2.8579883  -0.8783863
H   -1.6814729   2.7122425  -1.9498810
O    2.0253869   2.1692166  -4.6361679
H    2.5085210   1.8420790  -3.8776077
H    1.7997448   3.0704323  -4.4065004
O    1.2032410   3.6303862  -1.0019194
H    1.1526430   4.1569120  -1.7994542
H    1.4856823   4.2457920  -0.3256400
O   -1.6224396   3.2536041  -3.8490836
H   -1.3755874   2.4702822  -4.3403290
H   -2.4236324   3.5602563  -4.2732365
O   -1.0761188  -0.8660421  -6.5993646
H   -0.9713597  -1.8144688  -6.5261287
H   -1.0662456  -0.6955568  -7.5410060
O   -0.0052891   0.4106685  -2.2293930
H   -0.1672055   0.4586993  -3.1904663
H    0.9338897   0.5722638  -2.0195936
H   -0.5879963   1.0220855  -1.7407141
28
   Energy =     -583.0782945712  kJ/mol
O    3.1513453   2.9578030   2.0182097
H    3.4473935   3.2902359   1.1710408
H    3.7276631   2.2155918   2.1994046
O    4.2535472  -0.3430202  -1.8839985
H    4.4617074  -0.9481920  -2.5955374
H    3.6201726   0.2654393  -2.2640840
O    2.3691024   1.7928102  -2.1163257
H    2.8835019   2.5079214  -1.7423467
H    1.8848970   2.1965480  -2.8363203
O    0.5931909   2.3466354   1.6365078
H    0.0775563   2.1302623   2.4131383
H    1.4456858   2.6122230   1.9808434
O    5.9639431   1.3294435  -0.5024919
H    5.5900972   0.6722647  -1.0891830
H    6.8906702   1.3627697  -0.7389606
O    4.0976679   3.3743066  -0.7254314
H    4.9013213   2.8549505  -0.7092526
H    4.3841337   4.2518469  -0.9778432
O    4.8377512   0.6301759   1.9712769
H    5.3718694   0.3312956   2.7069667
H    5.4698978   0.8276931   1.2804594
O    2.9250383  -0.9633140   0.6772485
H    3.5298451  -0.5050266   1.2603718
H    3.4299175  -1.1141715  -0.1216196
O    1.1115352   0.6187990  -0.1054653
H    0.8641563   1.2628363   0.5846109
H    1.4439963   1.0670384  -0.9059256
H    1.7571558  -0.0309132   0.2310369
28
   Energy =     -582.5093698245  kJ/mol
O    1.0327481   4.1009960  -3.9803152
H    0.1906053   4.3543759  -3.6028958
H    0.8059433   3.5098442  -4.6979157
O   -2.5782018   2.6907800  -5.0396031
H   -3.2277801   2.9122500  -5.7065740
H   -1.7716631   2.5380378  -5.5315548
O   -0.0213236  -0.1913055  -4.0679429
H    0.2071337  -1.0968729  -4.2767637
H   -0.9636450  -0.2136289  -3.9024637
O   -1.3829329   2.1282859  -1.2143587
H   -2.0256389   1.5824352  -1.6669372
H   -1.4383029   2.9773432  -1.6524079
O   -0.0090564   2.0685863  -5.8140415
H    0.3678945   2.0067354  -6.6915002
H    0.1690751   1.2168144  -5.4157891
O    2.5745981   2.6305171  -2.3928791
H    3.0485956   3.0978424  -1.7052856
H    2.1402554   3.3193507  -2.8955778
O   -1.6415170   4.3182461  -2.9526814
H   -2.0630970   5.1455408  -2.7209378
H   -2.1551586   3.9849729  -3.6881761
O   -2.5630217   0.5036003  -3.3488301
H   -3.3390829  -0.0531466  -3.2887209
H   -2.8026022   1.1818388  -3.9800551
O    0.7837626   0.9728791  -1.8155165
H    1.4993820   1.6109812  -1.9969010
H   -0.0239610   1.4245511  -1.5060646
H    0.6011932   0.4140947  -2.5943708
28
   Energy =     -582.2717631101  kJ/mol
O   -0.5944437   0.8989340   3.8710722
H    0.1702637   1.4375481   4.0734797
H   -0.4880632   0.1177309   4.4135260
O   -0.1639990  -1.7651474   4.7506004
H   -0.4475519  -2.0388059   5.6227013
H    0.7891836  -1.8480288   4.7712130
O    1.9083019   2.0247999   4.6049213
H    2.0088161   2.9599535   4.7816576
H    2.0175804   1.6061838   5.4585430
O    3.2965256   0.4065928   2.9107684
H    4.2238457   0.6183383   2.8054471
H    2.9476273   1.1174480   3.4481752
O   -0.9598068  -2.6455010   2.2190701
H   -0.8552232  -2.6060104   3.1695195
H   -1.7861608  -3.1099725   2.0877059
O    2.0518917   0.2462513   6.6193089
H    2.4873071  -0.5102361   6.2268915
H    2.4336918   0.3157583   7.4940938
O    1.7664229  -0.0013455   0.6133487
H    2.3782969   0.2416529   1.3079084
H    1.9310831   0.6328376  -0.0841827
O    2.6463838  -1.6795843   4.6843443
H    3.1673944  -2.4786619   4.6077008
H    2.9638737  -1.1174605   3.9778967
O   -0.6034020  -0.1840175   1.5884077
H   -0.8366533  -1.1222637   1.7205952
H   -0.6513660   0.3145973   2.4258254
H    0.2737654  -0.0922008   1.1708761
28
   Energy =     -581.9975627352  kJ/mol
O    2.3959633   1.3632520  -2.0725384
H    2.3913044   1.6120373  -1.1484521
H    1.6297227   0.7987593  -2.1729108
O    2.1870728   2.8641643   0.3413629
H    2.4535749   2.6070730   1.2238208
H    1.2491185   3.0391290   0.4153929
O   -0.5495539   3.3833018   0.0289594
H   -1.0094512   3.9702601   0.6288142
H   -1.0980718   2.5999610  -0.0078726
O   -1.9410520   1.0628721  -0.6442914
H   -2.6584776   0.6898892  -0.1323974
H   -2.3421228   1.3044684  -1.4789319
O    3.0665956   5.0931870  -1.1476864
H    3.0209546   4.4482949  -0.4420786
H    3.9681913   5.4130900  -1.1224142
O   -1.9140173   1.6963307  -3.3372876
H   -1.2891487   0.9840671  -3.4717165
H   -2.5030665   1.6439459  -4.0897025
O   -0.0182094  -0.1331753  -2.3645999
H   -0.5469748  -0.0959886  -1.5678091
H    0.1275013  -1.0673861  -2.5124847
O   -0.4551834   4.0755407  -2.7511920
H   -0.9793996   3.3608784  -3.1121717
H   -0.5640007   3.9980072  -1.8035641
O    2.0327171   3.6845557  -3.0339350
H    2.2212662   2.7577120  -2.7939441
H    1.0739570   3.8657497  -3.0223835
H    2.5178254   4.3055170  -2.4583809
28
   Energy =     -581.4873761232  kJ/mol
O    1.1495061  -0.9625358  -1.7575554
H    1.0284764  -1.9055712  -1.8665842
H    0.2982127  -0.5844137  -1.9770420
O   -2.9564953  -0.4042358   2.8959528
H   -2.7313571  -0.3024258   3.8205061
H   -3.8639203  -0.1062318   2.8357464
O   -2.0985748  -2.8971483   1.6638522
H   -2.3942962  -2.8285198   0.7562783
H   -2.4830003  -2.1367675   2.0996150
O   -1.0377810   0.6845583   1.0281583
H   -1.6859644   0.3982035   1.6713616
H   -1.4509943   0.5189135   0.1810055
O   -2.3332912  -2.7882867  -1.1887686
H   -3.0093211  -3.2942691  -1.6391203
H   -1.5200584  -3.2586206  -1.3712230
O    0.2965629  -3.6794271  -1.2885963
H    0.5123795  -3.7677997  -0.3604451
H    0.6363417  -4.4784345  -1.6910745
O   -1.5948863  -0.1446617  -1.6138861
H   -2.0633467   0.3784455  -2.2640821
H   -2.0356565  -0.9940225  -1.6265023
O    0.5025267  -3.1298578   1.4592566
H   -0.4234802  -3.1082140   1.6998687
H    0.9285091  -3.5851014   2.1853031
O    1.0781267  -0.6905700   0.7540573
H    0.9535620  -1.5821654   1.1305236
H    1.2567431  -0.7322016  -0.2043521
H    0.3149550  -0.1141661   0.9477406
28
   Energy =     -581.3878255470  kJ/mol
O   -0.9721261  -2.9411906   2.6660835
H   -0.6682862  -2.1847705   3.1674428
H   -1.3015956  -3.5502424   3.3266568
O    0.1200613  -1.6391891  -2.4486234
H    0.3452578  -1.3246395  -3.3239498
H    0.9539172  -1.6607110  -1.9795046
O    0.6503834   0.2609065   0.9398449
H    0.5222747   0.0478760   1.8639972
H    1.3068833  -0.3664743   0.6377647
O    0.0556415  -0.4911663   3.6951739
H    0.8027732  -0.5037758   4.2930757
H   -0.5576656   0.1280004   4.0905703
O   -1.1954756  -3.9697426  -1.4083938
H   -0.8166047  -3.3733526  -2.0538603
H   -1.5104410  -4.7122150  -1.9235468
O    1.9925528  -1.7296870  -0.4937847
H    2.9409088  -1.8081895  -0.5953200
H    1.7288507  -2.5439902  -0.0657394
O    0.8446725  -3.8389931   0.6066739
H    0.3354147  -3.6229948   1.3876044
H    0.1933380  -4.1278595  -0.0322086
O   -2.5354297  -2.2481587   0.4123113
H   -2.3170577  -2.9770518  -0.1681021
H   -2.1340722  -2.4796704   1.2496677
O   -1.2450992  -0.3515118  -0.6279951
H   -0.8361656  -0.6785396  -1.4514098
H   -1.8076235  -1.0342172  -0.2160906
H   -0.5710006  -0.0233860  -0.0034071
28
   Energy =     -581.3649631460  kJ/mol
O   -3.3007114   1.0312736  -0.5199815
H   -3.8880929   0.6142943  -1.1500310
H   -3.8101499   1.7577181  -0.1613703
O   -1.1439551   5.8433607   2.2268366
H   -0.2369045   5.6658364   1.9786520
H   -1.1015866   6.6613275   2.7217977
O    0.1277665   2.1673015   1.8712231
H   -0.6581402   2.4046973   2.3630007
H    0.5401780   1.4805971   2.3948691
O    1.1190418   4.5882295   1.0884932
H    1.0422185   3.7093662   1.4593691
H    2.0572692   4.7758211   1.1082432
O   -2.4972261   5.3553464  -0.2963837
H   -2.2262557   5.7677401   0.5235905
H   -3.1555199   4.7117103  -0.0351691
O   -0.7024386   1.7273434  -0.8757379
H   -1.6196580   1.4599161  -0.9308964
H   -0.4606296   1.5684665   0.0364779
O   -4.0978843   3.3674164   0.8893981
H   -3.6215912   3.2672168   1.7133860
H   -4.9984529   3.5540275   1.1539805
O   -2.1606817   3.3783528   2.9655696
H   -2.3961317   3.2333148   3.8817456
H   -1.8688590   4.2892331   2.9341364
O   -0.3822608   4.1897490  -1.0604566
H    0.3312001   4.4398385  -0.4435170
H   -0.5133671   3.2229498  -1.0776608
H   -1.2129102   4.6564627  -0.8497777
28
   Energy =     -581.3399401103  kJ/mol
O   -1.4516870  -2.9314855  -1.5312960
H   -2.0151118  -2.7084628  -0.7905771
H   -1.9032492  -2.5698758  -2.2936485
O   -1.8942299  -5.2556459   1.5872256
H   -2.4983796  -5.8859862   1.9790490
H   -1.6887145  -5.6226727   0.7276292
O    0.8304161  -4.9469909   2.5672275
H    0.9292193  -4.1593323   3.1017208
H   -0.1132668  -5.1043933   2.5440240
O    0.6521208  -2.6259978   3.9619076
H    1.2751494  -2.2834428   4.6024876
H    0.4725787  -1.8859348   3.3823192
O   -0.7725940  -5.5280602  -1.0096553
H   -0.8103378  -6.2027946  -1.6872688
H   -1.0983214  -4.7376219  -1.4397255
O   -0.2930162  -1.0360855   1.8070199
H   -0.4665976  -0.0970816   1.8702053
H   -1.1541866  -1.4306484   1.6707959
O   -2.5216777  -2.6043038   1.0095642
H   -3.4197431  -2.3600945   1.2324805
H   -2.4249310  -3.4952440   1.3452977
O    1.0897853  -2.1253474  -0.3867481
H    0.7816113  -1.6520082   0.3857997
H    0.3315562  -2.1521147  -0.9700348
O    1.4002531  -4.5744903   0.1683953
H    1.3756262  -3.6226009  -0.0448786
H    1.2524925  -4.7283960   1.1205851
H    0.7634582  -5.0760958  -0.3748080
28
   Energy =     -581.2707714483  kJ/mol
O   -2.8878461   2.0572528   3.4969463
H   -2.4696503   1.5876740   4.2183750
H   -3.8250417   1.9172782   3.6308221
O   -0.2554693  -1.4393730   3.9019782
H    0.6506031  -1.1839858   3.7297533
H   -0.1873056  -2.2952365   4.3247105
O    2.1125069  -0.3800917   3.4199893
H    2.0380008   0.5105711   3.7620710
H    2.3533240  -0.2647892   2.5009878
O    0.5949620   2.4440429   1.4448430
H    1.2662508   1.8700210   1.0764390
H    0.8099448   2.4979761   2.3758237
O   -1.2945577  -1.1663311   1.3701081
H   -1.0328805  -1.4294541   2.2522320
H   -2.0031342  -1.7672980   1.1407410
O    1.1521976   2.1887541   4.1928441
H    0.3830533   1.9090916   4.6888857
H    1.5270717   2.8998616   4.7121193
O   -1.1051638   0.8233535   5.2104520
H   -0.8788325  -0.0557772   4.9075417
H   -1.2479639   0.7235490   6.1514613
O    2.5421452   0.4695025   0.6618953
H    2.2795293  -0.1271710  -0.0387222
H    3.4193315   0.7602734   0.4132032
O   -1.6841920   1.3748504   1.3373984
H   -1.5849623   0.4045567   1.3079135
H   -2.2095493   1.6541518   2.1108168
H   -0.8164081   1.8206999   1.3185607
28
   Energy =     -580.9892595062  kJ/mol
O    1.9778463   1.2153751  -1.4914355
H    2.6959737   1.5373333  -0.9469290
H    1.6302673   0.4644185  -1.0107023
O    2.3839973   0.7503545   2.5135541
H    1.6700829   1.2988850   2.8380411
H    2.7907690   0.3940724   3.3031433
O    0.2395663   2.4301808   2.7821581
H   -0.2265529   2.6798169   3.5798209
H   -0.4150713   1.9726394   2.2549421
O   -1.0626545   1.0981422   0.8498604
H   -0.5436713   0.3131183   0.6759491
H   -1.9711362   0.8055791   0.7797247
O    3.4892571   2.4419263   0.6011619
H    4.4220095   2.6555540   0.6148536
H    3.3674526   1.8512697   1.3442230
O    1.2314141   4.9218852  -3.2807327
H    0.8567784   5.8024802  -3.2735337
H    1.1288550   4.6248870  -4.1846823
O    1.0913418  -0.6363936   0.4662729
H    1.1609643  -1.5886599   0.4015206
H    1.6138430  -0.4093495   1.2352298
O    1.2637660   4.2321717   0.8545039
H    2.1434576   3.8556498   0.8695141
H    0.8125352   3.8170722   1.5893061
O    0.5158458   3.2701404  -1.3578173
H    0.9741121   2.4139626  -1.4534061
H    0.6868315   3.6680869  -0.4834100
H    0.7548102   3.8826032  -2.0789074
28
   Energy =     -580.7835363795  kJ/mol
O   -2.8760777  -3.9002958  -3.4639756
H   -1.9529130  -3.8763450  -3.7150626
H   -2.8718422  -3.7472563  -2.5192998
O   -2.2427945   0.0017018  -1.4989551
H   -2.1278135   0.4766992  -0.6761500
H   -1.9413078  -0.8861812  -1.3075895
O   -0.9503763   0.8671610  -3.8173047
H   -1.3146455   0.6804655  -2.9522590
H   -0.7519930   1.8031584  -3.7972004
O    0.3406138  -1.2260235  -5.1136536
H    1.1582862  -1.0936819  -5.5929748
H    0.2266800  -0.4221668  -4.6070129
O   -0.1003371  -3.3984647  -3.4736436
H    0.1875730  -2.6999250  -4.0610117
H    0.5602424  -4.0836365  -3.5737714
O   -4.8435856  -0.5092983  -2.4632465
H   -4.0543695  -0.1512033  -2.0573435
H   -5.4335405   0.2400057  -2.5429219
O   -1.4845754  -2.6279188  -1.2140198
H   -1.2233134  -2.9709365  -0.3596590
H   -0.7643945  -2.8647016  -1.7980786
O   -2.4139900  -0.5266025  -5.7869263
H   -2.0681162   0.1288997  -5.1815012
H   -1.6479901  -1.0341831  -6.0542416
O   -4.0982485  -1.9217826  -4.4863070
H   -4.4802552  -1.3825853  -3.7683078
H   -3.4810921  -1.3990914  -5.0322900
H   -3.6688405  -2.7251141  -4.1363744
28
   Energy =     -580.6973378597  kJ/mol
O   -0.0114819  -0.8085058   0.3294283
H    0.6410549  -0.1458387   0.1037751
H    0.4915230  -1.6166089   0.4284570
O   -0.8186920  -4.2563105  -1.5999717
H   -0.5340230  -4.4645175  -2.4896147
H   -1.2694835  -3.4161977  -1.6827279
O   -0.7420428  -3.9408369   2.6199079
H   -0.4276457  -4.6003422   3.2380168
H   -0.0713936  -3.9122441   1.9378057
O   -1.9704216  -1.8897932  -1.4424823
H   -1.3510165  -1.3352639  -0.9684719
H   -2.7717337  -1.8550690  -0.9204244
O    0.8755091  -3.4931376   0.4206537
H    1.7844900  -3.7841140   0.3503841
H    0.4472596  -3.8544494  -0.3551732
O   -3.8344223  -1.8840438   0.7916252
H   -3.3878947  -1.2383336   1.3389119
H   -4.7597331  -1.6459665   0.8461259
O   -2.0919422  -0.5008417   2.2025130
H   -2.1389795   0.3424393   2.6525306
H   -1.2810103  -0.4576945   1.6961740
O   -2.8960358  -5.6627633  -0.4796646
H   -2.1260130  -5.3725065  -0.9682001
H   -2.7992913  -6.6131013  -0.4217900
O   -3.0751228  -4.2098074   1.6039325
H   -3.4300909  -3.3364200   1.3521832
H   -3.0401594  -4.8126341   0.8374059
H   -2.2013871  -4.1278021   2.0306018
28
   Energy =     -580.4578523569  kJ/mol
O   -2.7001494   4.3515195  -4.4474604
H   -2.5681353   4.1143590  -5.3651632
H   -3.6150240   4.6283604  -4.4003990
O    1.2382116   3.0162168   0.1440693
H    0.3036576   3.0815099   0.3395094
H    1.5904522   2.4606386   0.8391309
O   -1.4488343   3.5775346   0.1151381
H   -2.1006157   3.2240849   0.7202047
H   -1.6842871   3.2062276  -0.7348880
O   -0.7518137   6.1344721  -3.2717951
H   -1.0688701   6.2281911  -2.3737176
H   -1.4115195   5.5922376  -3.7037919
O    1.8582017   5.7758332  -0.3960774
H    1.8503776   4.9169300   0.0259125
H    0.9915917   6.1396290  -0.2158252
O   -1.6807557   2.5972664  -2.3571673
H   -0.7865738   2.4383936  -2.6589111
H   -2.0951887   3.0746306  -3.0756518
O    1.2209770   2.5666296  -2.5539125
H    1.8090819   1.9202900  -2.9440778
H    1.3664894   2.4854220  -1.6115310
O   -0.9618510   6.2370431  -0.4597507
H   -1.4450714   6.9108369   0.0181105
H   -1.3020458   5.4102239  -0.1184461
O    1.5429074   5.1573851  -2.8195328
H    0.6932930   5.5493611  -3.0964727
H    1.8060047   5.4709404  -1.9337288
H    1.5123031   4.1827464  -2.8559794
28
   Energy =     -580.3530685642  kJ/mol
O   -2.8983206   1.5203634  -2.9809036
H   -3.0657890   2.3899555  -3.3436917
H   -1.9486530   1.4160016  -3.0365041
O   -0.3740827  -1.4844469  -1.3743208
H   -0.2297717  -0.7459325  -1.9656093
H   -0.0851801  -2.2496348  -1.8711851
O   -0.1986757  -0.9187088   1.3258931
H    0.0507319  -1.2033158   0.4468902
H    0.2795886  -1.5044119   1.9124648
O   -2.5832794   2.8086893   0.9916443
H   -1.7309845   2.5111430   1.3093089
H   -3.0639366   3.0490170   1.7835170
O    0.6928414   2.6898690  -1.0975741
H    1.5070593   3.1921666  -1.1220214
H    0.5878120   2.4477523  -0.1776830
O   -2.7915741  -1.2238203   0.0490852
H   -2.2846341  -1.1891274   0.8600473
H   -2.1531292  -1.4616491  -0.6229839
O   -0.1989826   0.8609268  -2.8438943
H    0.2442104   1.5080931  -2.2956179
H    0.2939584   0.8634765  -3.6641711
O   -0.0255884   1.8241204   1.4992538
H    0.4753700   2.1095022   2.2630923
H   -0.0017809   0.8682895   1.5401392
O   -3.6522739   1.0790339  -0.5752973
H   -3.2825662   1.7472629   0.0321332
H   -3.4145149   1.2720048  -1.5018061
H   -3.3792266   0.1777974  -0.3195560
28
   Energy =     -580.1610099862  kJ/mol
O   -0.6513060   3.1052732   2.1032857
H   -1.5828175   2.9628715   2.2701969
H   -0.5996893   4.0060049   1.7841158
O   -4.1449614   1.0210869   0.2730623
H   -4.9222992   1.2898453  -0.2161882
H   -4.2941192   0.0968846   0.4716911
O   -3.9082040  -1.5818722   1.1458746
H   -3.4413710  -1.4327961   1.9678810
H   -4.6020881  -2.2006385   1.3728204
O   -2.4279358  -0.5660028   3.3207880
H   -2.6800755   0.3560434   3.2748799
H   -2.5922331  -0.8146858   4.2301913
O   -1.6363560   0.7576149  -1.1254133
H   -1.6882128  -0.1879113  -1.2637695
H   -2.4945143   0.9963293  -0.7755121
O    0.1342940  -0.9098329   2.1800125
H   -0.6433218  -0.8442916   2.7339704
H    0.8589744  -1.0182213   2.7955947
O   -3.1874322   2.0374188   2.6263493
H   -3.6653525   1.8332785   1.8227510
H   -3.8112627   2.5320003   3.1574574
O   -1.9602946  -1.9451447  -0.9525078
H   -2.0815601  -2.6241222  -1.6159349
H   -2.6520589  -2.1093296  -0.3119169
O    0.1188984   1.1411459   0.6212095
H    0.2074160   0.3528906   1.1895439
H   -0.5352961   0.9952349  -0.0879626
H   -0.0985491   1.9342749   1.1464223
28
   Energy =     -579.8904679986  kJ/mol
O    1.7286374  -0.0761187   2.9858324
H    2.1563527   0.3804651   3.7100162
H    2.3644851  -0.7356002   2.7090056
O    2.2364807  -0.6396756  -0.9072946
H    2.6816254  -0.0180431  -1.4828556
H    1.8034303  -1.2506440  -1.5031437
O    0.8574897  -3.6563852   0.5863602
H    1.0064571  -3.6190925  -0.3582398
H    1.6517838  -3.2845833   0.9693897
O    0.2084465   0.2712781   0.7960970
H    0.9533256   0.0806333   0.2263068
H    0.5991109   0.4404684   1.6531894
O    3.0478461  -2.0447022   1.3623800
H    3.9274924  -2.3989898   1.4910429
H    3.1065652  -1.5468359   0.5471914
O   -1.8923736  -1.7809377  -1.6214830
H   -1.9493435  -0.8285021  -1.6954578
H   -2.7312610  -2.0981385  -1.9554035
O   -1.4974057   0.8584686  -1.3597900
H   -1.0767057   1.0425300  -0.5201567
H   -2.0535095   1.6203117  -1.5216384
O    0.7594757  -2.6514078  -2.1271560
H   -0.1636563  -2.4134166  -2.2110522
H    0.9734311  -3.0786372  -2.9563420
O   -0.9880259  -1.9626880   0.8219350
H   -1.5331154  -1.9881259   0.0129752
H   -0.3140123  -2.6682888   0.8175972
H   -0.5813121  -1.0846791   0.9479110
28
   Energy =     -579.7604740672  kJ/mol
O    0.7071877  -0.4847328   4.6842643
H    0.5826844  -1.3669856   4.3350076
H    0.2452576   0.0843179   4.0689163
O    0.9453214  -3.0183181   3.3246171
H    1.8994703  -3.0747186   3.3722629
H    0.6381925  -3.8610712   3.6582192
O    3.3039195   0.0024683   4.4994852
H    2.3971306  -0.1231856   4.7784049
H    3.7514315   0.3308502   5.2790681
O    2.5792731   1.3171840   2.0836432
H    1.6453190   1.4715979   2.2241332
H    2.9308811   1.1597569   2.9596795
O   -1.4913183   0.0479420   0.5020513
H   -2.3959812  -0.2502073   0.5944808
H   -1.4608402   0.4576673  -0.3622678
O   -0.1950554   1.3748550   2.6651604
H   -0.7477864   1.0641532   1.9483591
H   -0.6138682   2.1841022   2.9576774
O    0.5757480  -1.9893348   0.7252089
H   -0.1569654  -1.3781127   0.6517930
H    0.4414047  -2.4249882   1.5666417
O    3.7054018  -2.2835990   3.1484427
H    3.7745552  -1.5617525   3.7729479
H    4.5329832  -2.7562435   3.2354339
O    2.8756122  -0.9588532   1.0570134
H    2.0049050  -1.3422052   0.8399975
H    2.7893318  -0.0401617   1.3744204
H    3.3563100  -1.5126749   1.7007500
28
   Energy =     -578.9854372812  kJ/mol
O    2.5158700   4.6202952  -0.4936910
H    2.1808867   4.1339243   0.2593567
H    2.9864205   5.3606240  -0.1111380
O    2.9223007  -1.5657411  -0.8528646
H    3.8240617  -1.5302341  -1.1713261
H    2.5233240  -2.2851934  -1.3417994
O    4.0594441  -1.4676949   1.6863558
H    3.9598805  -2.1311227   2.3688525
H    3.4091849  -1.7041401   1.0252144
O    5.4289491   1.7798091  -0.2765737
H    5.0312432   1.7057153   0.5907159
H    5.6764480   0.8838733  -0.5043775
O    1.6993146   0.9576850  -1.3983769
H    1.4422334   1.2762199  -0.5333358
H    2.0350604   0.0757464  -1.2392842
O    3.9562898   1.2785566   2.1145063
H    3.9442766   0.3218641   2.1356361
H    4.3276569   1.5325631   2.9591472
O    1.6285275   2.4371596   1.0728850
H    0.8784605   2.4889085   1.6649769
H    2.3260523   2.0512914   1.6024284
O    5.6705121  -1.0524705  -0.6029400
H    5.5967550  -1.3764792   0.2945172
H    6.4763007  -1.4476138  -0.9352317
O    3.5590566   2.6413896  -1.7663564
H    2.8506513   1.9705708  -1.7850575
H    3.2314635   3.4934222  -1.4215247
H    4.3314873   2.3272478  -1.2595515
28
   Energy =     -578.6890935759  kJ/mol
O    1.1289844  -2.9928533  -2.4402270
H    0.2307632  -2.9377346  -2.7658216
H    1.6624622  -3.1084940  -3.2262804
O    3.7349307  -2.7516270   0.6457361
H    4.6488369  -2.9131106   0.4121769
H    3.2660021  -3.5225851   0.3270187
O    1.9122589   0.2035502   3.1049638
H    2.2925482  -0.6005012   3.4581391
H    1.5648337   0.6610167   3.8703861
O    1.7558282  -4.4786413  -0.2038581
H    1.7389688  -5.4297068  -0.3089365
H    1.4819145  -4.1382779  -1.0553129
O    2.8396288  -3.2721905  -4.5692416
H    2.8095059  -3.9779816  -5.2148442
H    3.1081475  -2.5013543  -5.0688020
O    0.3442969  -3.2255849   1.9523858
H    0.6711665  -3.7671195   1.2342299
H    1.0583402  -3.2154556   2.5894814
O    2.0543962  -0.8925040  -0.7715135
H    1.7187296  -1.4797253  -1.4485292
H    2.7922176  -1.3658642  -0.3875851
O    2.7708903  -2.4632464   3.2649930
H    3.2777821  -2.8766062   3.9635956
H    3.3137155  -2.5633439   2.4832177
O    0.4868454  -0.7939027   1.2195956
H    0.9127809  -0.2956377   1.9424349
H    1.0236196  -0.7655767   0.4051898
H    0.2962332  -1.7128515   1.4867766
28
   Energy =     -578.3557054435  kJ/mol
O   -1.1941313  -0.3022028   1.4035048
H   -2.1006552  -0.4302525   1.6821962
H   -0.6819084  -0.8582901   1.9902295
O    2.4624224  -0.2966218   4.0253783
H    2.9986099  -0.4391670   4.8051444
H    3.0933699  -0.2333790   3.3086100
O   -1.5421938   1.6650180   5.6282262
H   -1.7579514   0.7330948   5.6568473
H   -1.6534529   1.9648720   6.5302019
O   -2.0841747  -1.0433472   5.0823363
H   -1.3046497  -1.4056563   4.6617128
H   -2.3199304  -1.6894130   5.7478207
O    0.7708398   2.0997013   4.0671784
H    0.1475004   1.9379443   4.7750865
H    1.3810653   1.3638568   4.1119995
O   -3.6347973  -0.2229540   2.8693734
H   -4.4808615  -0.6215887   2.6666003
H   -3.3585154  -0.6465822   3.6818134
O    0.1091207  -1.7895929   3.5033862
H    0.3009920  -2.7070041   3.3100126
H    0.9601665  -1.4055755   3.7133929
O   -3.0495384   2.5566242   3.3212118
H   -2.7368242   2.4662192   4.2211496
H   -3.5206009   1.7418160   3.1478941
O   -0.8668080   2.1352590   2.0933340
H   -1.7208983   2.4387785   2.4547082
H   -0.1595045   2.1878981   2.7635105
H   -0.9382254   1.2352068   1.7232108
28
   Energy =     -578.3069556083  kJ/mol
O   -4.8995102  -3.2197111   2.3298527
H   -4.9102984  -4.1715097   2.4289198
H   -4.0144545  -2.9617569   2.5867325
O   -2.6195036   0.5998632   2.7388500
H   -2.5877332   1.1489630   3.5220047
H   -1.8221515   0.8211878   2.2581252
O   -0.7265456   0.8013291   0.8840958
H   -0.5374917  -0.0981127   0.6174230
H    0.1094739   1.2585892   0.7955758
O   -3.4547179  -1.1379161  -0.9184205
H   -3.5444090  -0.2652567  -0.5359648
H   -2.6258143  -1.4676835  -0.5719762
O   -1.0776451  -1.9291351   0.4128825
H   -1.3461035  -2.2533203   1.2723505
H   -0.5036992  -2.6124845   0.0672367
O   -6.9425040  -0.1123134   0.5115306
H   -6.2435814   0.4987320   0.7438710
H   -7.5633427  -0.0540047   1.2374856
O   -2.3615856  -2.1558661   2.8862989
H   -1.9383756  -2.4404982   3.6960699
H   -2.4800859  -1.2126130   2.9962192
O   -4.4171455   1.0871205   0.6195634
H   -3.8842551   1.0625838   1.4140928
H   -4.3032175   1.9751721   0.2815751
O   -5.5304104  -2.2041983   0.0454536
H   -4.7286728  -1.8790210  -0.4058360
H   -5.3095128  -2.6415029   0.8893462
H   -6.1788072  -1.4869258   0.1769351
28
   Energy =     -577.8290771653  kJ/mol
O   -3.8275985   1.4567086   3.4109482
H   -4.1388592   2.2723325   3.0188696
H   -3.7013983   0.8663747   2.6683644
O   -0.3828435  -0.8604034   1.6097252
H   -0.2121123  -1.6033079   2.1883400
H    0.0837288  -1.0733786   0.8017628
O   -0.3369434  -2.7783749   3.5725174
H   -1.2392739  -3.0959289   3.6009845
H    0.1978494  -3.5704532   3.6221147
O   -3.0569483  -2.5340176   3.8605409
H   -3.3352844  -1.9931976   3.1216945
H   -3.8203714  -3.0742518   4.0634777
O    0.1867117   1.6245971   2.8494768
H    0.2192792   0.7801039   2.4004535
H    1.0871748   1.7800332   3.1338304
O   -1.4167721  -0.9754335   5.5715380
H   -0.6710160  -1.4424656   5.1952666
H   -2.1840272  -1.4392906   5.2368629
O   -3.1575307  -0.6901416   1.7430781
H   -3.6024627  -0.8643327   0.9138952
H   -2.2262455  -0.7037227   1.5231356
O    2.8573005   1.9569758   3.5703218
H    3.3680385   2.5625552   3.0334125
H    3.1436825   2.1310271   4.4667272
O   -1.5658289   1.3896856   4.6395847
H   -0.8527824   1.5329929   3.9890362
H   -2.4450404   1.5150804   4.2352965
H   -1.4909040   0.5123945   5.0602179
28
   Energy =     -577.5577698707  kJ/mol
O   -3.5350702   3.4571085  -1.8947678
H   -3.7687261   2.7114145  -1.3423217
H   -2.8038046   3.1424294  -2.4258788
O   -2.5070173   3.0029600   1.6333880
H   -2.7596466   3.4872385   2.4192023
H   -1.6193349   2.6955263   1.8160238
O    0.0443228   2.0259530   1.1892233
H   -0.1632516   1.3115309   0.5872556
H    0.7738245   1.6944970   1.7124972
O   -0.8678187   2.6037448  -2.6084413
H   -0.5042927   2.4686397  -3.4833394
H   -0.8322581   1.7400382  -2.1978350
O   -1.0945708   0.4605330  -0.8128363
H   -2.0226977   0.5129297  -0.5854900
H   -0.9428235  -0.4677165  -0.9894061
O   -3.3876102   5.8023888   1.9278689
H   -4.3040745   6.0670116   1.8509323
H   -2.9473860   6.5670398   2.2984936
O   -3.6221807   1.2692444  -0.0905447
H   -4.3830126   0.7330139   0.1318131
H   -3.4352696   1.7631947   0.7075333
O    0.0888364   4.3074236  -0.4890422
H    0.0745419   3.8330525  -1.3200772
H    0.2034842   3.6267567   0.1738302
O   -2.2977604   5.1510693  -0.4718737
H   -1.3614606   4.8776517  -0.4441061
H   -2.8288080   4.5422013  -1.0190975
H   -2.6691534   5.2357391   0.4265048
28
   Energy =     -577.0046846772  kJ/mol
O   -5.5896984   1.7073154   1.9703140
H   -5.8496812   1.8220072   1.0564727
H   -6.3954997   1.4514421   2.4187160
O   -0.8502842  -0.3662152   1.1724535
H   -0.2775508  -0.5694357   1.9117296
H   -0.7170952  -1.0893201   0.5598923
O    0.4518087  -0.5849584   3.5848588
H   -0.2539460  -0.8107279   4.1904904
H    1.1619648  -1.1859437   3.8092385
O   -1.8641143  -0.2318118   5.0031969
H   -2.3606297  -0.6330352   5.7161790
H   -2.5141402  -0.0693886   4.3198695
O   -1.0369973   2.2960959   0.5127305
H   -0.8211067   1.3696118   0.6169885
H   -0.3104714   2.6560226   0.0043368
O   -3.9871201   3.6393083   3.3487503
H   -4.3379027   4.5242075   3.2499770
H   -4.5724107   3.0896780   2.8279886
O   -3.0021239   0.6064070   2.7006502
H   -3.8918984   0.7007474   2.3611616
H   -2.5297177   0.1421741   2.0098742
O   -0.2667625   2.0381451   4.6350177
H    0.3930113   1.4623389   4.2490164
H   -0.9081767   1.4425743   5.0219733
O   -1.4606938   3.3519444   2.8241992
H   -0.9997266   2.8545847   3.5258603
H   -1.3009661   2.9570205   1.9462996
H   -2.4155404   3.4262133   3.0111153
28
   Energy =     -576.5463758706  kJ/mol
O    0.7771357   1.3220218   3.0076562
H    0.7501441   0.9902571   2.1104077
H    0.7594211   2.2740732   2.9120766
O    0.0791996  -2.2627509   2.6880853
H   -0.3306583  -1.7891452   3.4116634
H   -0.3189994  -3.1325728   2.7145197
O   -0.5970446  -0.3359307   4.5819736
H   -1.4893984  -0.1198504   4.8519090
H   -0.3294895   0.3976020   4.0286245
O    3.7937438   2.5385457   3.5012889
H    3.0448012   3.1339573   3.5218149
H    4.4966080   3.0220488   3.9349454
O    2.7900929  -1.4814560   2.4956679
H    2.5456915  -0.9909295   1.7111279
H    2.0029260  -1.9750678   2.7249428
O    1.4305117   4.1434103   3.2449751
H    1.4803726   4.7760795   2.5286687
H    1.0423204   4.6323080   3.9703286
O    0.7964886  -0.3674927   0.7929058
H    0.5765365  -0.3133097  -0.1368988
H    0.2700274  -1.0957876   1.1219592
O    1.6001224   0.0244857   6.2358545
H    0.7561569  -0.2113479   5.8512039
H    1.7317995  -0.6147204   6.9358030
O    3.3712968   0.1259003   4.3647552
H    3.1457524  -0.4868764   3.6396206
H    3.4826037   1.0380313   4.0364055
H    2.7105208   0.0853317   5.0816337
28
   Energy =     -576.1580942571  kJ/mol
O    0.1528969   2.1189843   1.4652539
H   -0.1421472   1.4548042   2.0878814
H   -0.0636964   2.9523851   1.8828444
O    0.1734630  -2.3310160   1.0518292
H    0.8858326  -2.7656252   1.5203328
H   -0.3545901  -3.0474353   0.7000415
O    1.5713209  -1.2263524   4.6549015
H    1.4196401  -1.2388776   5.5997228
H    1.6007725  -2.1495064   4.4043611
O    2.6034296   0.9304476   0.7655972
H    1.9602216   1.5270442   1.1479678
H    2.9682423   0.4590315   1.5142826
O   -0.9448774   1.0942983  -0.8540126
H   -0.7373879   1.7026803  -0.1450199
H   -1.0879944   1.6544369  -1.6166486
O   -0.4274259  -0.0926411   2.8866203
H   -0.5212799  -0.8523628   2.3122811
H    0.1684256  -0.3851677   3.5759972
O    2.2722254  -3.1190077   2.6399790
H    2.6938379  -3.9771591   2.5991098
H    2.9887584  -2.4941763   2.5303550
O    3.6165744  -0.6911678   2.8643888
H    4.5250038  -0.4866611   3.0852604
H    3.1407718  -0.5906129   3.6886169
O    1.0308716  -0.4811401  -0.5890422
H    0.7321860  -1.2364669  -0.0482520
H    0.2817574   0.0886290  -0.8466787
H    1.7243137   0.0304391  -0.1312100
28
   Energy =     -575.8287817904  kJ/mol
O    3.5465783   1.1899163   0.6157974
H    4.0061820   1.8982671   1.0661915
H    2.6494924   1.2381214   0.9455921
O    0.4817396  -1.8731479   1.3564432
H   -0.3938447  -2.1396922   1.0768767
H    0.6295075  -2.3521359   2.1716649
O    1.5627609  -3.3049633   3.4834554
H    1.9648217  -4.0755389   3.0829411
H    1.1417306  -3.6383618   4.2755603
O    3.7301811  -1.3984560   3.7497534
H    3.3696174  -0.5447586   3.9885961
H    2.9893485  -2.0001266   3.8205405
O    2.8500269  -2.8384696   0.0797995
H    1.9670209  -2.5488645   0.3084488
H    2.9268539  -3.7075609   0.4730288
O    2.6888105   1.1398124   3.9075591
H    2.4960633   1.6584357   4.6884109
H    1.8935461   1.1981984   3.3784117
O    0.9650446   0.8932823   1.7111501
H    0.6890790  -0.0123149   1.5711936
H    0.2292806   1.4193667   1.3985198
O    2.8983997  -5.1903954   1.8361078
H    3.7764097  -5.4604462   2.1044774
H    2.4840349  -5.9954077   1.5260944
O    4.3262161  -1.1447278   1.3067308
H    4.1086520  -0.2400550   1.0127605
H    4.1715729  -1.2532255   2.2640705
H    3.8365775  -1.8125902   0.7905917
28
   Energy =     -575.3318751758  kJ/mol
O    2.1742723  -2.6785779  -0.4893407
H    2.2104936  -3.5451133  -0.8938845
H    1.9206421  -2.8476979   0.4178094
O    0.0587024  -3.3649222  -5.3545986
H    0.8787380  -2.8765333  -5.2848196
H   -0.1351555  -3.3756926  -6.2916975
O    0.7848498   0.3783050  -0.8950029
H    1.7215088   0.3763670  -1.0912613
H    0.5150490   1.2877125  -1.0216397
O    3.2712374  -0.5674578  -1.7474488
H    3.1913474  -1.3048331  -1.1426789
H    4.1488108  -0.2205309  -1.5882074
O   -0.2084841  -5.2123944  -3.3771015
H   -0.5741684  -6.0662186  -3.6075586
H   -0.2076312  -4.7220115  -4.1989136
O    2.0842294  -2.2202702  -3.7678647
H    2.3458642  -3.0398496  -3.3487131
H    2.7136074  -1.5748834  -3.4466010
O    2.3293621  -4.6502069  -2.4648717
H    1.5246194  -5.0865299  -2.7439105
H    3.0137708  -5.3077564  -2.5876094
O   -1.1396828  -3.4732121  -1.4106840
H   -2.0843905  -3.4139173  -1.2697486
H   -1.0354818  -4.1847586  -2.0421070
O   -0.0338768  -1.4254846  -2.5222840
H    0.2172822  -0.7235982  -1.8926330
H    0.7331411  -1.7211430  -3.0480742
H   -0.4609643  -2.1748669  -2.0659859
28
   Energy =     -570.8100305724  kJ/mol
O   -1.5005303   0.7271020  -1.9918647
H   -0.5503168   0.8198763  -1.9259967
H   -1.8176563   0.8667829  -1.0998044
O   -2.2572400   4.0209226  -0.2030524
H   -2.2657376   4.7120023   0.4589052
H   -2.3244345   3.2081687   0.2977143
O    0.1637938   4.0860910  -1.8803322
H    0.6171952   3.2667865  -1.6828010
H   -0.5885090   4.0926343  -1.2888518
O    1.2787820   1.5130839  -4.5687947
H    1.9542362   1.3079704  -5.2149690
H    0.9487078   2.3721874  -4.8311751
O    1.1775497   1.4368665  -1.8831881
H    1.8907069   1.0198782  -1.4000952
H    1.4425185   1.3775446  -2.8008611
O   -3.8646427   4.0771869  -2.4609416
H   -3.5124058   4.1389911  -1.5732701
H   -4.8089704   3.9820563  -2.3382766
O   -2.3958577   1.3507414   0.7438385
H   -3.2440299   0.9691617   0.9693428
H   -1.8011167   1.0314073   1.4221896
O   -0.3415487   3.8072163  -4.4435382
H   -0.1114695   4.1494831  -3.5799594
H   -0.4637320   4.5863288  -4.9856693
O   -2.3721938   2.3962236  -3.6978607
H   -3.0213055   2.9953089  -3.2832086
H   -1.6322158   2.8943494  -4.0934477
H   -2.0507722   1.7280032  -3.0635460
28
   Energy =     -568.9963372683  kJ/mol
O   -3.1709272   1.8613905  -1.2496936
H   -2.5302439   1.4093698  -1.7983770
H   -2.9153475   1.6437799  -0.3534928
O   -3.1014272   3.9829526   2.7529658
H   -2.6494140   4.1759425   3.5741176
H   -4.0225075   4.1658727   2.9373635
O    0.0595134   3.1253284   0.7506845
H    0.4543982   2.8902909  -0.0887645
H   -0.5076404   2.3848163   0.9647630
O   -1.1097429   1.2622306  -3.2131121
H   -1.1762295   0.4929561  -3.7784861
H   -1.2194550   2.0056812  -3.8056454
O    0.9860668   2.6379269  -1.9564459
H    1.9251455   2.4746315  -2.0419856
H    0.5722393   1.8617171  -2.3334027
O   -1.6692954   5.1827658   0.4876008
H   -0.9665710   4.5517625   0.6420828
H   -2.2618194   5.0686420   1.2303944
O   -2.2847600   1.5894091   1.4122947
H   -2.6604661   2.2774927   1.9611455
H   -2.4146170   0.7847565   1.9138151
O   -0.7443213   4.1661585  -3.4454820
H    0.0663618   3.9524445  -2.9839947
H   -0.5190400   4.9206561  -3.9893873
O   -2.6461180   4.3078441  -1.6360422
H   -2.3074407   4.7004602  -0.8094008
H   -1.9858532   4.3651296  -2.3522506
H   -2.9396405   3.3876487  -1.4972235
