37
   Energy =    -742.6667909      kJ/mol
O   -0.5551063   2.6661748  -1.9915189
H   -0.1908538   3.4000425  -2.4860991
H    0.1726695   2.0507812  -1.9050062
O   -2.7621132   0.2654006  -2.1656623
H   -2.7178248   0.8432559  -1.4041026
H   -2.2982072  -0.5260596  -1.8932044
O    0.9368744  -1.6280660  -3.1869229
H    0.2496111  -1.9118614  -2.5844442
H    1.3764299  -2.4372901  -3.4473048
O   -2.2277634   1.9810876   0.2162571
H   -1.7313577   2.4800407  -0.4321860
H   -2.7937603   2.6291244   0.6352404
O   -1.0730614  -1.9449968  -1.1157001
H   -1.4514687  -2.7331361  -0.7264756
H   -0.7531714  -1.4389227  -0.3691008
O    0.4891514   4.6468888  -3.9290334
H    0.8559116   5.5233826  -3.8145920
H    1.2530435   4.0767431  -4.0142032
O   -0.0970767   0.0458359   0.7875447
H    0.1506896  -0.0198724   1.7095781
H   -0.7833791   0.7125887   0.7707805
O    2.4383467   2.4628052  -3.7904021
H    2.4082423   1.9846505  -2.9619619
H    3.3637063   2.4612911  -4.0344481
O    0.3303165   0.6464482  -4.8577900
H    1.0362974   1.2496662  -4.6263377
H    0.5533723  -0.1677234  -4.4069885
O    1.6308980   0.7405985  -1.5577365
H    1.2776804   0.5617331  -0.6864755
H    1.4840448  -0.0688774  -2.0466476
O   -2.1872325   3.7767963  -4.5113296
H   -1.3303656   4.1973402  -4.4422423
H   -2.6024191   4.2008152  -5.2621154
O   -1.9793409   1.3036234  -4.2745839
H   -2.2667335   0.9569885  -3.4088846
H   -2.0862904   2.2723953  -4.3217896
H   -1.0622891   1.0379517  -4.4761283
37
   Energy =    -742.5038860      kJ/mol
O    0.2888828   1.6110261   2.2791261
H    0.2135491   2.4999053   1.9326151
H    0.0859829   1.6988280   3.2102403
O    1.4497097  -1.6406883  -1.0006184
H    1.8907555  -1.0533313  -0.3871515
H    1.7538066  -1.3586505  -1.8630748
O    1.6250398   2.1421412  -3.9084465
H    1.7333106   2.2523600  -2.9639993
H    2.2761534   2.7278573  -4.2942430
O    2.4884372   0.2404555   0.9233983
H    3.2791351   0.1251023   1.4500308
H    1.8396330   0.5839441   1.5373364
O    1.6856924  -0.7900764  -3.7911109
H    1.8307712   0.1464147  -3.9244818
H    2.2141814  -1.2131451  -4.4675453
O   -2.2336758   3.0355918  -1.1823723
H   -1.9746137   2.8673928  -2.0881577
H   -3.1444589   3.3230629  -1.2430830
O    1.7002362   2.2811912  -1.0946240
H    1.1762499   2.8811904  -0.5642556
H    2.0445193   1.6454339  -0.4676209
O   -0.1057922   3.9367266   0.5833789
H   -0.8592065   3.8336905   0.0023438
H   -0.0212659   4.8827436   0.7006757
O   -1.2542096  -0.5557461  -3.5412058
H   -0.3550692  -0.7109670  -3.8298305
H   -1.3990793   0.3768754  -3.6995764
O   -1.3035885   2.3962747  -3.8796285
H   -1.6323440   2.8071374  -4.6789801
H   -0.3511421   2.4398733  -3.9620679
O   -1.6939460   0.5946430   0.3325854
H   -1.0843279   0.8761428   1.0144761
H   -1.9126221   1.3977285  -0.1397341
O   -0.9876433  -1.2243844  -1.1614495
H   -1.1738304  -0.9822377  -2.0882100
H   -0.0430014  -1.4320771  -1.0322172
H   -1.2847849  -0.5275303  -0.5463991
37
   Energy =    -741.8600120      kJ/mol
O    0.7511186  -1.6632390   2.9683826
H    0.7499607  -2.2862274   3.6948366
H    1.2342863  -0.9073912   3.3016909
O    1.2968418   0.7998959  -0.7101790
H    1.6544600  -0.0139154  -0.3556769
H    1.9864883   1.4475412  -0.5659766
O    1.7980286   4.6475174   1.4190417
H    2.3820061   4.0843554   0.9114297
H    2.0428598   5.5372182   1.1653854
O    2.4050725  -1.5900017   0.5435203
H    2.4503480  -2.4235133   0.0754820
H    1.8300932  -1.7643867   1.2883960
O    3.4474723   2.7319651  -0.0278467
H    4.0722694   2.9820759  -0.7082322
H    3.9006989   2.0572833   0.4773675
O   -1.4556469   2.5483871   3.6983362
H   -0.6024136   2.8405978   4.0184256
H   -2.0709838   2.8106719   4.3827472
O    4.3084365   0.4202852   1.4837304
H    5.1660249   0.0963730   1.7584562
H    3.8447353  -0.3589610   1.1777764
O    2.1367693   0.7452141   3.5046983
H    1.9176435   1.6592143   3.6848058
H    2.9000052   0.7907214   2.9291539
O   -0.9465168   3.7142669   1.0158523
H   -0.0754849   4.1020357   1.0982541
H   -1.2178169   3.5408122   1.9170520
O    1.2683586   3.5124122   4.0488842
H    1.6771472   3.9982540   4.7649155
H    1.5216545   3.9906000   3.2595625
O   -1.4922132   0.0635913   2.1706850
H   -0.8213319  -0.5465452   2.4764676
H   -1.5109368   0.7519207   2.8352926
O   -0.9311400   1.3800228   0.1531712
H   -0.9518187   2.3200722   0.4140642
H   -0.0632821   1.1344772  -0.2192743
H   -1.1738242   0.7996545   0.8991354
37
   Energy =    -741.6285141      kJ/mol
O   -1.5050521   0.4579165   3.7290651
H   -2.2409371  -0.0578836   4.0581166
H   -1.4233704   0.2002932   2.8110184
O   -1.3337646   3.3572191   3.2456026
H   -1.5245571   2.4629311   3.5279118
H   -1.8426783   3.9094701   3.8387949
O   -1.5531050   2.9834850   0.3607930
H   -2.2412298   3.4994638  -0.0588514
H   -1.5599345   3.2720405   1.2732295
O    1.7530709   0.1746437   1.8881076
H    0.8490556   0.2189943   1.5772367
H    1.6801749   0.2037612   2.8418841
O    1.6395309   3.1801003   3.3461650
H    1.6734065   2.4072612   3.9095684
H    0.7099923   3.4032092   3.3010910
O    3.3998424  -1.1264931  -0.0088018
H    2.8615886  -0.9067711   0.7513669
H    3.7017606  -2.0185728   0.1611701
O    1.2456441   0.6252435   4.7537500
H    0.3078705   0.4546888   4.6680589
H    1.4893312   0.2134543   5.5825427
O    1.1171692   2.5219501  -0.6757867
H    0.2233004   2.7416682  -0.4139209
H    1.0610436   1.6178337  -0.9844526
O   -1.0253026   0.1432516   0.8645696
H   -1.2937169   1.0277870   0.6167749
H   -0.6446377  -0.2239142   0.0669890
O    0.8957970  -0.3005289  -1.4263573
H    1.7349663  -0.6464253  -1.1230392
H    0.8218905  -0.6087269  -2.3293541
O    4.6386343   1.3769570   0.9819461
H    4.3917025   0.5412678   0.5863461
H    5.4818830   1.5909443   0.5832075
O    2.7349993   2.9618549   1.1337401
H    2.3188297   2.9836580   2.0160740
H    3.4768581   2.3285080   1.1072291
H    2.0793465   2.7692345   0.4371754
37
   Energy =    -740.8277570      kJ/mol
O   -2.9533929   1.1616738   0.1849615
H   -3.7496204   0.7485632   0.5184471
H   -2.4344530   1.3479906   0.9671627
O   -0.7036559   0.0361032  -1.3109288
H   -0.9884353  -0.4837037  -2.0622961
H   -1.5127090   0.2482978  -0.8458936
O    1.5681250  -0.6483570   0.3956398
H    1.8710533  -1.5253137   0.1610493
H    0.8203614  -0.4910486  -0.1805154
O   -1.2036247   1.9558252   2.2675687
H   -0.3754209   1.5872536   2.5743009
H   -1.0555774   2.9012379   2.2562495
O    0.0564464   2.8624014  -1.7189053
H   -0.1452699   1.9287234  -1.6605351
H   -0.7439465   3.2990966  -1.4281824
O   -1.1088158   4.8891964   1.7898541
H   -1.6137278   4.7440375   0.9899516
H   -1.5985736   5.5610711   2.2637453
O   -2.4582601   3.9584035  -0.6394317
H   -3.1249036   4.3793162  -1.1818984
H   -2.8366529   3.1098196  -0.4101380
O    3.4114300   1.6128943   0.1790163
H    2.8794081   0.8180386   0.2107711
H    3.4985697   1.8796150   1.0939578
O    1.2725794   0.5126419   3.0557500
H    1.3364950   0.0051475   2.2469141
H    1.1230714  -0.1416388   3.7379635
O    3.0455387   2.7897300   2.8929303
H    3.6635612   2.8954740   3.6159225
H    2.4916401   2.0552299   3.1566674
O    1.7385058   4.8919049   1.3575392
H    2.1074442   4.3241108   2.0338126
H    0.8092676   4.9542292   1.5777285
O    2.1666433   3.5814420  -0.7006393
H    2.6891194   2.8009713  -0.4359322
H    1.3371339   3.3194378  -1.1427405
H    1.9930940   4.1667024   0.0606336
37
   Energy =    -740.4032093      kJ/mol
O   -3.5123838   4.1050501   0.3866872
H   -2.5851817   3.8686512   0.3704677
H   -3.5855207   4.7392962   1.0995926
O   -4.0303311   1.1718025   0.4083297
H   -4.8372170   0.8753322   0.8289148
H   -4.0030102   2.1130622   0.5790194
O   -1.2588382   0.2329972   0.6788992
H   -1.1126585  -0.2900581   1.4668687
H   -2.2043275   0.3798753   0.6607841
O   -0.9073646   3.0729361   0.0251046
H   -0.0530691   3.2509442  -0.3677612
H   -0.8640700   2.1532688   0.2862345
O   -3.8004120   1.5820460  -2.5138364
H   -3.9340976   1.3551025  -1.5937950
H   -3.8895917   2.5344929  -2.5410974
O    1.4352265   3.7926316  -1.5132762
H    1.9337252   3.0219242  -1.7841276
H    2.1005132   4.4267082  -1.2464586
O   -3.3693270   4.5165159  -2.5232662
H   -3.9441881   5.1977033  -2.8716477
H   -3.4718840   4.5789087  -1.5738240
O   -0.0896582  -0.0350320  -1.9385615
H    0.8147909   0.2776590  -1.9316824
H   -0.3545989  -0.0222744  -1.0190535
O    1.1752845   2.0578361  -4.9093557
H    1.3145042   2.0624767  -5.8561649
H    0.6326093   2.8283819  -4.7431812
O    2.4837929   1.2545592  -2.4789305
H    3.3410455   0.8393611  -2.5715581
H    2.1985394   1.4183846  -3.3776200
O   -0.7025379   3.7955465  -3.4549387
H   -0.0556028   3.9445000  -2.7656354
H   -1.5001500   4.2120092  -3.1290170
O   -1.4818568   1.4029017  -3.3710907
H   -2.3995674   1.4091121  -3.0394971
H   -1.1201024   2.3072447  -3.4301092
H   -0.9119382   0.8279462  -2.8262928
37
   Energy =    -739.7956160      kJ/mol
O    1.0041900  -1.5478167   4.0355919
H    0.8604778  -2.1730502   4.7457194
H    1.5534716  -0.8668340   4.4234108
O    1.6102475   0.2136464  -0.0053977
H    1.9780764  -0.5178840   0.4899975
H    2.2453504   0.9210172   0.1047026
O    1.4525004   3.9892830   1.5140337
H    1.7036584   4.9123251   1.5416745
H    2.2165465   3.5439086   1.1483474
O    2.7228067  -1.8920785   1.6856990
H    2.7675069  -2.7893574   1.3559358
H    2.1166878  -1.9383565   2.4248400
O    3.6210951   2.2933049   0.5915497
H    4.1038373   1.7362507   1.2018791
H    4.2698905   2.5492258  -0.0637520
O   -2.1429810   2.1412285   3.5808697
H   -2.6568408   2.5183637   4.2947103
H   -1.2326961   2.2782161   3.8425319
O    4.6237776   0.1995531   2.4214383
H    5.5354999  -0.0847355   2.4830317
H    4.1455496  -0.5853118   2.1547242
O    2.8454629   0.5934679   4.7520471
H    3.5446192   0.5339966   4.1012823
H    3.2917652   0.8425033   5.5611496
O   -1.2223527   3.0317132   0.8650284
H   -1.6570624   2.9934934   1.7167431
H   -0.3892132   3.4686278   1.0406292
O    0.6747347   2.3040326   3.7841456
H    1.4289451   1.8131408   4.1097885
H    1.0342115   2.8710520   3.1021510
O   -1.3577934  -0.5413869   2.6361916
H   -1.7066405   0.2052184   3.1227484
H   -0.6131351  -0.8404165   3.1576478
O   -0.7609671   0.6074603   0.5196189
H   -1.0093117   0.1195436   1.3273614
H   -0.9480175   1.5609129   0.6097627
H    0.1726304   0.4501260   0.2833410
37
   Energy =    -739.3823696      kJ/mol
O    0.8042184   1.0281206  -2.1021281
H    1.1565887   0.4361608  -2.7664097
H    1.3433411   0.8675959  -1.3278995
O   -0.3892345   1.9101136   5.0387055
H   -0.3105208   2.3493111   5.8853229
H   -1.3084284   1.6484485   4.9890549
O   -1.3722693  -0.7270719   2.7061275
H   -0.5207636  -0.6092266   3.1267244
H   -1.9775332  -0.2160321   3.2431052
O   -3.0811965   1.0140349   4.3145281
H   -3.8484656   0.6666272   4.7689037
H   -3.4419329   1.5935488   3.6437941
O   -0.8835867   2.9618837   2.3359211
H   -0.1664281   3.4034128   1.8814028
H   -0.5364314   2.7766972   3.2082974
O   -0.5813857   3.5190805  -1.7863357
H   -0.7493344   4.0047266  -2.5936723
H   -0.1369736   2.7219333  -2.0742689
O   -2.5348915   1.8095323  -0.3906121
H   -3.0005789   2.2526848   0.3183324
H   -2.0575648   2.5083983  -0.8373748
O    1.1657527   3.9260522   0.5231611
H    1.7456603   4.6845627   0.4581981
H    0.6439572   3.9539996  -0.2785868
O    1.3589318   0.1841645   3.5116804
H    2.0148108  -0.2979338   4.0149251
H    0.9482160   0.7671951   4.1498333
O    1.5266939   1.0712699   0.7408440
H    1.5312741   2.0282591   0.7394098
H    1.6476433   0.8324511   1.6596411
O   -3.6988757   2.9448686   2.1250749
H   -4.1627214   3.7759789   2.2248446
H   -2.7759712   3.1701727   2.2405597
O   -0.8416247   0.2254461   0.4731742
H    0.0536934   0.6109089   0.5180023
H   -1.1147656  -0.1380048   1.3365878
H   -1.4904549   0.8737538   0.1401546
37
   Energy =    -739.3034736      kJ/mol
O   -1.7691124  -2.0526931   2.0670136
H   -1.4992477  -2.2586753   1.1722535
H   -1.7394881  -1.0972218   2.1122719
O   -5.1632518   1.4640267   0.1119946
H   -5.9524657   1.9812083  -0.0477424
H   -5.1567083   1.3229709   1.0585207
O   -1.3176174  -2.9932979  -0.6977995
H   -1.8865965  -3.7589937  -0.6214844
H   -0.5206885  -3.3270249  -1.1093598
O   -2.9578111  -0.7648781  -1.5162576
H   -2.6143211   0.0554353  -1.1627724
H   -2.3016810  -1.4205823  -1.2808931
O   -5.3013395  -3.7778347  -1.7406669
H   -4.7234088  -4.3602410  -1.2480714
H   -6.0664538  -4.3154583  -1.9441669
O   -3.8190581  -3.9563962   2.5143778
H   -3.8006308  -4.3512442   3.3859320
H   -3.0749984  -3.3545755   2.5081886
O   -3.3196828  -5.1057923  -0.1187039
H   -3.1271865  -6.0421826  -0.0743228
H   -3.5029714  -4.8556724   0.7866671
O   -5.5056308  -1.7171191   1.5972977
H   -5.2216693  -0.9585618   2.1070112
H   -5.0129230  -2.4507019   1.9646484
O   -2.3430512   1.8723609  -0.3719560
H   -3.2956158   1.9332334  -0.3029167
H   -2.0928437   2.6261688  -0.9058297
O   -4.6651359   0.7170689   2.8818804
H   -3.7128249   0.8090846   2.8597895
H   -4.9216192   1.0826493   3.7282956
O   -1.8180235   0.8807409   2.3148079
H   -1.8568771   1.2986134   1.4547357
H   -1.0775784   1.3007593   2.7520457
O   -5.2160427  -1.4818462  -0.8396624
H   -5.3342921  -2.3728746  -1.2194929
H   -5.3383162  -1.4900455   0.1284117
H   -4.3502449  -1.1041482  -1.0844562
37
   Energy =    -739.1520046      kJ/mol
O   -1.0267956   2.0712950  -0.0726611
H   -0.1290128   2.3720077   0.0666560
H   -1.5721863   2.7996132   0.2239072
O   -0.6789921   0.7267878  -2.6273706
H   -1.2996345   0.9940554  -3.3050300
H   -0.9436768   1.2208811  -1.8516999
O    0.2577572  -1.9040328  -1.9372146
H   -0.3898014  -2.3400223  -1.3836513
H   -0.1491367  -1.0698233  -2.1704164
O   -1.4553598  -0.5667645   1.1631789
H   -0.7674931  -0.6849774   1.8179434
H   -1.3019541   0.3093427   0.8099735
O    2.1976043   1.0091087  -2.2716624
H    2.7096257   1.1139984  -3.0733378
H    1.2918897   0.9405979  -2.5730568
O    0.7320121  -1.3692419   2.9868783
H    0.6732701  -2.3015955   2.7792309
H    0.7322239  -1.3363174   3.9433129
O    1.8405573   2.5518056   0.1417932
H    2.4138075   3.3076528   0.2680085
H    2.0890767   2.2028387  -0.7139588
O    2.7524592  -3.9456762   0.1861957
H    3.5390316  -4.3314124   0.5713746
H    2.0610615  -4.1250894   0.8230876
O   -1.5771038  -3.1542438   0.0087617
H   -1.6959652  -2.2890564   0.4001362
H   -2.4663006  -3.4645926  -0.1611323
O    0.4282042  -4.1030186   1.9054510
H    0.1364088  -4.8839686   2.3753699
H   -0.2806091  -3.9144351   1.2907386
O    2.5053583  -0.1578882   1.0640101
H    2.2570173   0.7518561   0.9010889
H    1.9277121  -0.4407266   1.7726557
O    2.4577021  -1.7215434  -0.8414587
H    2.4795454  -1.0269374  -0.1564543
H    2.6535316  -2.5992573  -0.4627047
H    1.6060986  -1.7229872  -1.3178568
37
   Energy =    -739.0041536      kJ/mol
O   -0.4492284   1.1440933   0.3492043
H   -0.4599906   0.7975283   1.2411842
H   -0.8489007   0.4545834  -0.1805971
O    1.3862821   4.8363105   2.5208529
H    1.8777864   4.0404994   2.7232376
H    1.6162327   5.4449555   3.2226544
O    2.1681860   2.1381974  -0.2837804
H    1.2746618   1.8760249  -0.0630284
H    2.1272338   3.0915881  -0.3560324
O    1.7108118   5.0726328  -0.3754101
H    2.2106849   5.8393941  -0.6547938
H    1.6157283   5.1803068   0.5707489
O   -0.5824672   3.9184897  -1.7302161
H   -0.2186206   3.1485822  -2.1669188
H    0.1790523   4.3702521  -1.3671044
O   -1.6453836  -0.1884545  -1.9645105
H   -0.9376016   0.2649836  -2.4219927
H   -1.6858254  -1.0498115  -2.3795764
O    0.6144568   1.4490046  -2.9000232
H    1.0573257   1.4245225  -3.7480320
H    1.3247080   1.4469054  -2.2586261
O   -3.5424611   1.4307547  -0.5464681
H   -3.0531591   0.8503582  -1.1291985
H   -4.4280429   1.4432645  -0.9090142
O    2.5589271   2.1349034   2.7104937
H    3.4158612   1.8481009   3.0255487
H    2.6041114   2.0261659   1.7607644
O   -1.2887772   3.5525359   2.3314470
H   -1.0278141   2.6984136   2.6752851
H   -0.5043229   4.0943022   2.4149458
O   -0.1124743   0.9885153   3.2075215
H    0.8154891   1.2218726   3.2242459
H   -0.2373286   0.4465336   3.9863145
O   -2.2428979   3.4715858   0.0429797
H   -1.8520214   3.4394884   0.9364957
H   -1.5618282   3.6359447  -0.6362227
H   -2.7493332   2.6605501  -0.1517768
37
   Energy =    -738.8936625      kJ/mol
O    5.3075096  -1.2006773   2.5253061
H    5.4056419  -1.3792240   3.4603689
H    4.8681527  -1.9766909   2.1780028
O    3.7401809  -2.7378640   0.5660463
H    4.4534866  -2.6940677  -0.0704504
H    3.0260831  -3.1684069   0.0964203
O    1.3201870  -2.3078317  -3.4256780
H    1.0820403  -2.6152228  -4.3001197
H    0.9623930  -1.4215366  -3.3775569
O    5.9351983  -2.2371575  -1.2099684
H    6.6883504  -2.7425772  -1.5151964
H    6.3181961  -1.4798054  -0.7677223
O    1.3299567  -3.5377265  -0.8208330
H    0.8387634  -4.3561223  -0.7514867
H    1.2992602  -3.3179888  -1.7517596
O    3.1478047   1.7055150  -2.8374202
H    3.5294504   2.2736875  -3.5062834
H    3.5146629   0.8406666  -3.0199125
O    3.9613968  -0.9926667  -2.9869235
H    3.2338351  -1.6003619  -3.1181171
H    4.5942571  -1.4856653  -2.4651080
O    6.6340339   0.1321742   0.3511639
H    7.4457031   0.5900911   0.5687794
H    6.3328946  -0.2305924   1.1839704
O    0.4854321  -0.7509665  -0.1558449
H    0.5138653  -1.6844503  -0.3647728
H    0.4053617  -0.3176233  -1.0053469
O    0.4832067   0.4325112  -2.8180848
H   -0.2178787   1.0140025  -3.1116803
H    1.2718533   0.9737866  -2.8482312
O    3.9994191   1.3607300  -0.0409416
H    4.9211721   1.1034087  -0.0380390
H    3.8067583   1.5513909  -0.9587550
O    2.6967026  -0.4817567   0.9380229
H    1.8100470  -0.5179851   0.5321721
H    3.1652482  -1.3323838   0.8427116
H    3.2229165   0.2554599   0.5749853
37
   Energy =    -738.8275265      kJ/mol
O   -2.9943842   5.2919689  -0.5194996
H   -2.4064640   4.8564214  -1.1363459
H   -2.7302422   6.2114354  -0.5452208
O   -4.7944511   0.0629127   2.0719893
H   -4.4037352  -0.0902785   1.2119167
H   -5.5695935  -0.4981556   2.0864080
O   -1.6258408   2.6126270   4.1577147
H   -1.7959755   2.8693430   5.0638065
H   -1.8489206   1.6825206   4.1262706
O   -2.2833075  -0.1263720   3.5529620
H   -3.1576961  -0.1382477   3.1641758
H   -2.2737723  -0.8787462   4.1443109
O   -3.3425504  -0.0861828  -0.3629588
H   -3.4274012   0.5604216  -1.0633546
H   -2.4297973  -0.0182875  -0.0834534
O   -1.4966260   3.4775433  -2.2491124
H   -2.2369195   2.9266730  -2.5028027
H   -0.9786872   3.5661227  -3.0489526
O   -0.7187362   2.8826400   0.4467364
H   -0.9036981   2.9907881  -0.4859717
H   -0.6216454   1.9377989   0.5637826
O   -3.9115427   1.8983777  -2.4919119
H   -4.5381992   2.4958985  -2.0843315
H   -4.3884595   1.5170883  -3.2288108
O   -4.6556232   2.9661914   1.6999247
H   -5.0167481   3.1796662   0.8397686
H   -4.7981680   2.0244177   1.7926315
O   -5.4588330   3.8704025  -0.9771061
H   -4.7524016   4.5086769  -0.8800919
H   -6.2382576   4.3994366  -1.1458410
O   -0.7262737   0.0654511   1.0375274
H    0.0034733  -0.5522644   0.9957175
H   -1.1078854  -0.0728072   1.9041924
O   -2.3521491   3.7399607   2.0846906
H   -3.2713485   3.4947217   1.8676285
H   -2.0813305   3.3722461   2.9470298
H   -1.7370185   3.4721140   1.3761301
37
   Energy =    -738.4534976      kJ/mol
O   -3.0409623   5.2942721  -0.5043302
H   -3.1520627   6.2413290  -0.4231446
H   -3.9217899   4.9638612  -0.6798938
O   -4.7454446   0.3246739   2.2221862
H   -5.4443899  -0.2310378   2.5664407
H   -3.9766898   0.0930306   2.7429632
O   -1.7931156   2.6365106   4.2153381
H   -2.0846449   2.8426733   5.1032338
H   -1.8933364   1.6874083   4.1445430
O   -2.1330881  -0.1491291   3.5135575
H   -1.6080600  -0.2387256   2.7184668
H   -1.8774121  -0.8957197   4.0549295
O   -3.3437853  -0.0799628  -0.3713252
H   -3.5778015   0.5753279  -1.0283502
H   -3.9424477   0.0861488   0.3565907
O   -1.4468398   3.5893865  -2.1999993
H   -1.8896854   4.3085655  -1.7499764
H   -0.8244593   4.0201962  -2.7855733
O   -0.7430054   2.7070401   0.5143755
H   -0.6911039   1.7526708   0.5627164
H   -0.8941455   2.8921569  -0.4123066
O   -3.8103640   1.8973333  -2.5313350
H   -2.9922477   2.3929767  -2.5609092
H   -3.8744756   1.4890023  -3.3944727
O   -4.6905101   3.1426715   1.6525589
H   -4.8283528   2.2119171   1.8273354
H   -5.0365775   3.2745918   0.7701273
O   -5.4611954   3.7531585  -1.0433069
H   -6.3169404   3.9416173  -1.4280602
H   -5.0608544   3.1258305  -1.6450027
O   -0.8089570  -0.1992949   0.9066002
H   -0.2223644  -0.8537216   0.5278046
H   -1.6133451  -0.2728385   0.3933726
O   -2.3342826   3.7426834   2.0776758
H   -1.7223522   3.3974501   1.4005194
H   -3.2640277   3.5728766   1.8349301
H   -2.1266875   3.3817257   2.9601719
37
   Energy =    -737.7378507      kJ/mol
O   -0.6260676   1.2729552  -0.1630994
H   -0.9960726   0.6027526   0.4111618
H   -0.6065553   0.8634029  -1.0278176
O   -0.2078517   0.1865185  -2.8649437
H   -0.6748983   0.5022738  -3.6382595
H   -0.3886290  -0.7529935  -2.8428488
O   -0.6378773  -2.6496087  -2.3833314
H   -0.8925508  -3.2978953  -3.0396217
H   -1.2092350  -2.8274910  -1.6364984
O   -1.6559412  -0.6969562   1.8048752
H   -0.8812801  -0.8640160   2.3413847
H   -2.2647384  -0.2528567   2.3947845
O    2.4656771   1.0433615  -2.0990067
H    1.6016296   0.8271093  -2.4490184
H    2.2975799   1.7281720  -1.4519911
O    0.8642735  -1.4979921   3.1018112
H    1.0641633  -1.6724885   4.0212928
H    0.8721287  -2.3604068   2.6870457
O    1.8577580   2.5236956   0.4348303
H    0.9524572   2.2416417   0.3054966
H    1.7901823   3.4524998   0.6553014
O    1.9077572  -2.8028884  -0.8994287
H    1.5752855  -3.2202700  -0.1050066
H    1.1511260  -2.7635693  -1.4840778
O   -1.9738562  -3.0981912   0.1882830
H   -2.8494480  -3.4735830   0.2792286
H   -2.0081929  -2.2852092   0.6920017
O    0.5521744  -3.9156050   1.4787586
H   -0.3385449  -3.8433275   1.1363460
H    0.6379514  -4.8346851   1.7313160
O    2.8836794   0.1062515   1.6994687
H    2.5163910   0.9675681   1.5017716
H    2.1999521  -0.3361752   2.2020887
O    3.2500841  -0.7711333  -0.5893759
H    2.9838926  -0.0819640  -1.2268501
H    3.1611894  -0.4568824   0.3301510
H    2.7507999  -1.5973940  -0.7314818
37
   Energy =    -737.6074458      kJ/mol
O    1.8590871  -1.3690145   3.1329633
H    2.1820493  -2.1317844   3.6122636
H    2.0978433  -0.6223531   3.6819110
O    0.4974174   1.2415609  -0.4541679
H    1.2066443   0.6275994  -0.2646959
H    0.8664121   2.1022192  -0.2567810
O   -0.3050684   4.5530976   2.4367007
H   -0.5134168   5.4833390   2.3524794
H    0.3502794   4.3919388   1.7581740
O    2.5690802  -0.5987144   0.3947528
H    3.0240226  -1.2626570  -0.1229913
H    2.3545835  -1.0407314   1.2160100
O    1.6787745   3.8132222   0.4628038
H    2.3305446   3.2909245   0.9299784
H    2.1932089   4.3837231  -0.1079302
O   -1.9407775   1.0796276   4.5765886
H   -2.5037725   0.9512551   5.3397455
H   -1.2662459   1.6888017   4.8761970
O    3.3303603   1.9220566   1.8256960
H    3.0845138   1.7046555   2.7246663
H    3.2656485   1.0928187   1.3523798
O    0.1987335   3.0549644   4.9041120
H    0.0976218   3.6004291   4.1243069
H    0.2478754   3.6788039   5.6281705
O   -2.4290252   2.5813974   2.0525262
H   -1.8036878   3.3018810   2.1280751
H   -2.4700471   2.2064993   2.9320828
O    2.3892726   1.1124641   4.5397213
H    1.6991697   1.7517608   4.7155305
H    3.0283415   1.2514971   5.2383714
O   -0.9830836  -0.9020177   2.6697228
H   -1.2668582  -0.3898841   3.4267185
H   -0.0671831  -1.1113778   2.8517830
O   -1.5240230   0.6273230   0.7999908
H   -1.3114281  -0.0478412   1.4716621
H   -1.9210392   1.4200987   1.2075083
H   -0.7391086   0.8575403   0.2679240
37
   Energy =    -737.2858317      kJ/mol
O   -2.6900133  -0.2727107   0.5470938
H   -2.6095823  -0.7094397  -0.3006384
H   -2.8089983   0.6517291   0.3300572
O    0.1374359  -0.8645537   3.4013211
H    0.5177865  -0.1141547   3.8574855
H   -0.7820737  -0.8653110   3.6665619
O   -1.0601778   2.2831469   1.9147736
H   -0.1404971   2.5445507   1.9560861
H   -1.3328550   2.2206225   2.8299725
O   -1.8086942   1.8130633   4.7264622
H   -2.4294023   2.3022809   5.2661278
H   -2.2942438   1.0374827   4.4461632
O    1.8362170   2.7447789   2.0668476
H    1.8312427   2.4045314   2.9613073
H    2.4372719   3.4888776   2.0968732
O   -0.5461564   1.7308695  -2.1504522
H   -1.2876827   2.1145847  -1.6827421
H   -0.4696606   2.2536735  -2.9483717
O    1.1143375   1.6196042   4.6880903
H    0.2098995   1.8277732   4.9215618
H    1.5827610   1.6172614   5.5226113
O   -2.8046426  -0.6155780   3.4733297
H   -3.4226013  -1.2987268   3.7327250
H   -2.8987417  -0.5556930   2.5228506
O    1.3632880   0.9137617  -0.1273655
H    0.8641598   1.3588838  -0.8119007
H    1.6061156   1.6096478   0.4830677
O   -1.3450146  -1.1021783  -1.8757143
H   -1.1531285  -1.7113369  -2.5884251
H   -1.0099255  -0.2602133  -2.1833853
O   -2.7091279   2.5490125  -0.3566554
H   -3.3554105   3.2548001  -0.3508247
H   -2.1900076   2.6929306   0.4343269
O   -0.1965373  -0.6814500   0.9481627
H   -0.0441889  -0.7209053   1.9111886
H   -1.1306334  -0.4858377   0.7447272
H    0.4013290  -0.0395928   0.5206572
37
   Energy =    -736.8994899      kJ/mol
O   -0.5714332  -3.8968875   0.4471688
H   -1.1334842  -4.4674023  -0.0767232
H   -0.0793654  -4.4954572   1.0088046
O   -1.0624377  -1.7357384   2.3503126
H   -1.8847502  -1.8032741   2.8351759
H   -1.0669937  -2.4922972   1.7642671
O    0.1474790   0.4053154   0.8019091
H   -0.3769165  -0.1525079   1.3760989
H   -0.4832137   1.0142201   0.4180952
O    3.2105140  -3.2449149   1.7944088
H    2.7435873  -2.8041052   1.0848191
H    4.1274336  -3.0039047   1.6639335
O    1.4966253  -1.9144668   3.7857119
H    1.9654929  -2.5402224   3.2339472
H    0.6186515  -1.8721624   3.4072630
O    5.8978010  -2.0256332   1.2294274
H    5.4937510  -1.5555892   0.5002817
H    6.6647408  -2.4500435   0.8453304
O    1.1188547  -5.1960349   2.3407526
H    1.9862148  -4.8151378   2.2049033
H    1.2894477  -6.0317549   2.7747127
O    2.9036972   1.0099808   1.3785172
H    3.3694520   0.5612064   0.6731624
H    1.9796868   0.9357077   1.1407368
O    1.5670549  -1.9656381  -0.2786629
H    1.0914026  -1.1901485   0.0183591
H    0.9126107  -2.6638824  -0.2756919
O    4.1460356  -0.7130952  -0.7102403
H    4.3494190  -0.4429073  -1.6054972
H    3.3292602  -1.2056737  -0.7883145
O    5.3499570  -0.9649156   3.8239837
H    5.7034410  -1.2869177   2.9949994
H    6.1077395  -0.6035319   4.2833514
O    3.0846246  -0.0297251   3.6145403
H    2.9961108   0.4113977   2.7486525
H    2.4313161  -0.7475339   3.7151590
H    3.9936489  -0.3554089   3.7552188
37
   Energy =    -736.8203497      kJ/mol
O   -3.0454070   3.8192783  -2.0371878
H   -2.9774372   2.8705957  -1.9312035
H   -3.6543215   3.9359227  -2.7662066
O   -0.1421980   3.6897012  -1.6173369
H    0.4288500   4.4077781  -1.8895884
H   -1.0082938   3.9363181  -1.9412343
O    2.0384237   5.5291739  -2.0406058
H    2.6404412   4.8253321  -2.2815061
H    2.3582175   6.2928065  -2.5206563
O    0.5873943   0.9684052  -2.2235587
H    1.1937663   0.9029836  -2.9610438
H    0.5045377   1.9083891  -2.0641336
O   -2.2714919   5.4634251   0.1693881
H   -2.7017333   4.9775227  -0.5339201
H   -2.9836389   5.9236215   0.6131415
O    1.4769340   0.1792248   0.4346401
H    1.2699800   0.2752132  -0.4947723
H    1.6080676  -0.7610707   0.5550546
O   -2.3126812   1.0247663  -1.5554436
H   -2.8143230   0.2242977  -1.7085996
H   -1.4614253   0.8548599  -1.9583661
O    1.8035294   4.7893477   0.7984093
H    1.9109409   5.1591502  -0.0776958
H    2.3777983   4.0238512   0.8074395
O    3.4608107   3.0210916  -2.2802019
H    4.3252029   2.8738860  -2.6636179
H    3.5542963   2.7498299  -1.3672240
O    3.4165396   2.3588388   0.6040987
H    4.1163554   2.1916743   1.2351021
H    2.8440627   1.5950733   0.6732632
O   -0.9950420   1.7143759   1.0326814
H   -1.4983200   1.5047114   0.2461680
H   -0.2089571   1.1726877   0.9656315
O   -0.5281471   4.1220874   1.3246049
H    0.3749877   4.3810366   1.0610173
H   -1.1996056   4.6633727   0.8681629
H   -0.6809501   3.1695819   1.1777367
37
   Energy =    -736.4514622      kJ/mol
O    0.2418838  -5.0905605  -4.0090637
H   -0.6721503  -4.8131615  -4.0677385
H    0.2397485  -5.9921318  -4.3300245
O    1.5483646  -2.6215445  -4.8666890
H    1.1447372  -3.4815947  -4.7515809
H    1.7149303  -2.5589404  -5.8070017
O    3.2555414  -2.3012179  -2.5348951
H    2.8542231  -2.3240193  -3.4033852
H    4.1772270  -2.5058067  -2.6913891
O   -1.5359304  -2.4099334  -1.5191061
H   -1.7340959  -2.0591370  -0.6510487
H   -0.7115573  -2.8822266  -1.4042172
O   -0.2906051  -0.7252434  -3.5785281
H   -0.8227164  -1.3240523  -3.0549475
H    0.2848723  -1.2973049  -4.0858966
O   -1.6594950  -1.2376671   1.2318391
H   -2.2184884  -1.4545581   1.9777184
H   -0.8269485  -1.6692085   1.4228615
O   -2.2751175  -3.7503863  -3.9989325
H   -3.1828605  -3.8326539  -4.2906276
H   -2.3372648  -3.3478761  -3.1329219
O    2.2756631  -0.5487692  -0.4700746
H    1.9135492  -1.1593135   0.1717669
H    2.7240729  -1.1068090  -1.1051900
O    1.0065279  -3.8746503  -1.4067060
H    0.7607882  -4.4770181  -2.1085723
H    1.7647300  -3.4026676  -1.7505275
O    0.9270867  -2.6153276   1.2070512
H    1.3428534  -3.0905344   1.9261949
H    0.9479112  -3.2274136   0.4716816
O   -1.2098237   1.2180181  -0.1786748
H   -1.9889725   1.7706161  -0.2371026
H   -1.4780371   0.4831631   0.3725973
O    0.5877159   0.7079214  -1.7689769
H    0.2670512   0.1717625  -2.5185725
H   -0.1463927   0.9740514  -1.1837889
H    1.2857584   0.2409792  -1.2720994
37
   Energy =    -736.3116268      kJ/mol
O   -2.3304382  -1.8410429  -1.5508404
H   -2.2557371  -1.0016527  -2.0043766
H   -1.6913104  -1.7873390  -0.8405709
O   -1.6691443   0.6921269  -2.9072845
H   -2.1847357   1.4833868  -3.0619604
H   -0.9829221   0.9681750  -2.3000384
O    3.9236795  -1.9701094  -1.1755359
H    4.8676731  -1.8943218  -1.0377547
H    3.6866963  -1.1754699  -1.6532788
O   -0.1778308  -1.6246646   0.4281303
H   -0.4115246  -1.7328652   1.3498304
H    0.4533943  -2.3234082   0.2573569
O   -0.9532419  -1.4059822  -4.7891604
H   -1.1547621  -0.6342030  -4.2603904
H    0.0026323  -1.4523851  -4.7908057
O    1.9223781  -1.8104699  -4.5583701
H    2.5336113  -1.9223429  -5.2861953
H    2.3020334  -1.1066725  -4.0326493
O    2.7795797   0.2655207  -2.7107723
H    3.2092233   1.0817392  -2.9658113
H    2.0507782   0.5417317  -2.1554282
O    1.7870168  -3.6255590  -0.3392857
H    2.5921840  -3.1409063  -0.5200308
H    2.0779267  -4.4066050   0.1310224
O    0.7127993  -3.9601440  -3.0419417
H    1.1082395  -3.9087666  -2.1719770
H    1.1707510  -3.2931582  -3.5530790
O   -2.7961511  -3.4824286  -5.2641965
H   -2.2529048  -2.7204513  -5.4645095
H   -2.7592647  -4.0179478  -6.0564779
O    0.5069416   0.8771848  -0.9378464
H    0.3367494   0.0894917  -0.4216823
H    0.6005921   1.5737143  -0.2882869
O   -1.7449640  -3.7611916  -3.0113359
H   -0.7744765  -3.8554857  -3.0493908
H   -2.0060555  -3.0053202  -2.4521621
H   -2.1295977  -3.6903672  -3.9053305
37
   Energy =    -736.2196445      kJ/mol
O   -1.3047166  -0.3360457  -1.7061216
H   -0.3952712  -0.5104613  -1.4645858
H   -1.7769911  -1.1276551  -1.4489005
O   -0.8331655   0.9210411  -4.3063885
H    0.1215916   0.9783451  -4.2746640
H   -1.0692105   0.4200931  -3.5258853
O    1.3575333   2.5650717  -0.2944606
H    1.5666210   2.6842260   0.6317877
H    1.5160160   1.6356031  -0.4582368
O    1.6098097  -0.1615019  -1.3826726
H    2.2418455  -0.8467256  -1.1662228
H    1.8809008   0.1505525  -2.2457965
O    2.2517446   3.8433992  -2.7250006
H    3.0052322   4.4261421  -2.6327059
H    2.0709821   3.5426112  -1.8346620
O   -1.5797797   6.4174037  -1.6356756
H   -1.9117993   7.3145787  -1.6619673
H   -2.3112452   5.9010177  -1.2978075
O    2.0671363   1.1855481  -3.9470166
H    2.6498106   1.0551151  -4.6948997
H    2.2120199   2.0948255  -3.6861054
O   -1.4642435   2.5919830  -1.3405822
H   -1.5575742   1.6411953  -1.3966476
H   -0.5859400   2.7259761  -0.9849417
O   -0.2888859   4.9179660  -3.6903310
H   -0.6673604   5.4594614  -2.9979502
H    0.5541097   4.6332115  -3.3380179
O   -4.0621909   3.3116727  -3.3917263
H   -4.0473824   3.7200905  -2.5263785
H   -4.8377311   3.6779064  -3.8162986
O   -3.5701800   4.4127909  -0.7429306
H   -4.0049337   4.3102225   0.1034264
H   -2.8758630   3.7542012  -0.7370281
O   -1.8367035   3.1792463  -4.4626814
H   -1.2274927   3.8640345  -4.1278489
H   -1.4564033   2.2863090  -4.3615854
H   -2.7112241   3.2426894  -4.0344592
37
   Energy =    -736.1819742      kJ/mol
O   -1.5143936  -4.2039085   1.9329595
H   -1.6431086  -3.2612769   1.8293772
H   -2.1079661  -4.4503072   2.6420508
O   -3.0163085  -3.5596731  -2.5323526
H   -2.9353554  -2.6636416  -2.2061234
H   -3.9034738  -3.6058674  -2.8882388
O    2.5493396  -1.6828076  -1.4704998
H    1.8758727  -1.3697452  -2.0740605
H    3.3512721  -1.2480483  -1.7598780
O   -2.2573621  -0.9202823  -1.5207121
H   -2.0658934  -1.0080946  -0.5871812
H   -2.8452078  -0.1670565  -1.5749302
O   -0.3749002  -3.7446577  -3.8619480
H   -1.3088742  -3.6978414  -3.6585957
H   -0.0600471  -2.8478969  -3.7499709
O    2.2561093  -4.4971650  -0.8284713
H    2.4465978  -3.5828191  -1.0371261
H    2.0692423  -4.4948423   0.1101056
O    0.2474206  -0.9398657  -3.1049249
H    0.2506399  -0.2084753  -3.7221032
H   -0.5439359  -0.8093524  -2.5828402
O    1.2437807  -1.5231229   1.1887620
H    1.7153898  -1.4787213   0.3572185
H    1.4369746  -2.3970974   1.5274298
O    1.4257675  -4.3981848   1.9460632
H    1.7966005  -4.8795010   2.6854338
H    0.4788203  -4.4803890   2.0573501
O   -1.7099396  -5.4182546  -0.7023326
H   -1.6918367  -5.0441175   0.1783177
H   -2.2969540  -4.8445434  -1.1943903
O   -1.5905894  -1.3042518   1.3170459
H   -1.8228066  -0.6503536   1.9760934
H   -0.6339955  -1.2906503   1.2926664
O    0.3315780  -5.3561499  -2.1010093
H   -0.4401480  -5.4649836  -1.5138298
H    0.1287251  -4.7597605  -2.8462314
H    1.1141511  -5.0501239  -1.6049115
37
   Energy =    -735.9093456      kJ/mol
O    2.5921597  -1.8670095  -0.4047598
H    3.4471976  -2.2289799  -0.1729432
H    2.1194619  -2.6010672  -0.7966364
O    2.3112017   2.8608683   0.6495791
H    3.1616415   3.0464957   1.0472545
H    2.0704312   3.6749622   0.2078416
O   -1.2633582  -3.7170695   0.8320890
H   -1.3377519  -4.1298211   1.6922941
H   -0.9013560  -2.8498342   1.0129442
O    1.8930735   0.7536845  -1.3619586
H    2.2596641  -0.0748795  -1.0538282
H    2.1324197   1.3876449  -0.6861933
O   -4.0734515  -0.2071326   0.3251902
H   -3.9772721  -1.0612698  -0.0955832
H   -4.9914674   0.0256826   0.1877302
O    0.0632272  -1.1697233   0.9353728
H    0.9557998  -1.3289678   0.6290940
H    0.1073168  -0.3181468   1.3697975
O   -3.4428116  -2.8093601  -0.9009970
H   -2.8781541  -3.2331403  -0.2549138
H   -4.0741821  -3.4850437  -1.1473184
O   -1.8804173   1.5509723  -0.1161444
H   -1.3767882   1.5833286   0.6969743
H   -2.6358590   1.0014314   0.0916145
O   -1.1139713  -1.8027676  -2.4138496
H   -1.9341895  -2.0976021  -2.0186712
H   -0.4741280  -2.4687231  -2.1629410
O    0.0728871   1.5470117   2.0287661
H    0.8097643   2.0645781   1.7047471
H   -0.0315298   1.8226224   2.9392534
O    0.7193278  -3.8869950  -1.3525297
H    0.1332057  -4.0620441  -0.6165474
H    0.8461917  -4.7406420  -1.7661039
O   -0.5119364   0.5249917  -1.8922114
H    0.4359499   0.6075093  -1.6756749
H   -0.7542271  -0.4022414  -2.0758408
H   -1.0707869   0.9046765  -1.1881438
37
   Energy =    -735.7902672      kJ/mol
O   -0.9255046  -2.9303267  -1.9300529
H   -1.0221643  -3.8588890  -1.7196243
H   -0.2114238  -2.9019497  -2.5665548
O   -2.6707262  -0.8110004  -3.0156622
H   -2.2490904  -1.5517076  -2.5804297
H   -2.2755519  -0.7884431  -3.8869714
O    1.3013473   0.7486331  -2.8055091
H    1.5000589   1.4958954  -2.2416260
H    0.8189758   1.1252381  -3.5412657
O    1.0965835  -1.9799714  -3.8474014
H    1.3415763  -1.1339546  -3.4731215
H    1.9281955  -2.3790229  -4.1024125
O   -0.3317833   1.8721124  -4.9794863
H   -0.1167926   2.3824168  -5.7600116
H   -0.6501145   1.0362523  -5.3198602
O    0.7364547   1.5155936   1.4387557
H    0.6986394   0.6860772   0.9630208
H    1.3151135   1.3402301   2.1805461
O   -1.0773221  -0.8819480  -5.5009131
H   -1.3102410  -1.3559445  -6.2989903
H   -0.3276968  -1.3608280  -5.1479442
O   -0.0414103  -0.5041330  -0.4924616
H   -0.2957535  -1.3810364  -0.7791691
H    0.3265811  -0.0936093  -1.2747045
O   -1.4069914   2.9981428  -2.5294857
H   -1.0789138   2.7437776  -3.3917587
H   -0.6196816   3.1107767  -1.9972187
O    1.0817762   3.0866803  -0.9849597
H    1.5877382   3.8866366  -0.8438088
H    1.0103812   2.6918771  -0.1161189
O   -2.4148942   0.7239586   0.6302779
H   -1.5685055   0.3136706   0.4538092
H   -2.2312809   1.3673350   1.3145324
O   -2.9624243   1.2573371  -1.7299516
H   -2.8039496   1.0877077  -0.7821662
H   -2.3737992   1.9584070  -2.0678970
H   -2.8777853   0.4395048  -2.2554726
37
   Energy =    -735.6858732      kJ/mol
O   -2.0702548   0.7415687   1.2806498
H   -2.7055666   1.4570230   1.2994994
H   -1.3509474   1.0452112   1.8340479
O    1.7427772   0.3393724  -0.7395862
H    1.8342684  -0.4475933  -0.2027756
H    2.3875383   0.9495678  -0.3821007
O    2.0168606   4.5909434   0.3896761
H    2.5398925   5.2771853  -0.0242817
H    2.6051281   3.8376535   0.4381216
O    1.8569834  -1.8929947   1.1779959
H    2.2132882  -2.7667378   1.0183993
H    0.9144752  -1.9903540   1.0436424
O    3.6593927   2.1831376   0.6173055
H    4.5898983   2.1562540   0.3952966
H    3.5821812   1.6289521   1.3936869
O   -2.3769098   3.8928274   1.3606684
H   -3.0738753   4.5382851   1.4767485
H   -1.6742468   4.1926347   1.9370638
O    2.9193341   0.3122307   2.7134913
H    2.6113006  -0.5107123   2.3343720
H    3.2691652   0.0656093   3.5694395
O    0.3876735   1.6866485   2.1975947
H    1.2124408   1.2974416   2.4876434
H    0.4429110   2.6005217   2.4762269
O   -0.4700972   3.7052887  -0.8833705
H    0.3530153   4.0462968  -0.5340133
H   -1.1260461   3.9463061  -0.2295411
O    0.1826809   4.5661136   2.6420016
H    0.4013293   5.1376253   3.3778131
H    0.8500215   4.7575915   1.9833333
O   -0.9333362  -1.8017405   0.4923974
H   -1.4991490  -1.1137633   0.8422466
H   -1.5382934  -2.4788589   0.1900918
O   -0.5652810   1.2251311  -0.7469510
H    0.3223584   0.8232746  -0.6940992
H   -1.1159137   0.9702292   0.0172573
H   -0.5104735   2.1952619  -0.8365504
37
   Energy =    -735.4713687      kJ/mol
O    2.2559732  -4.5713062  -3.8528289
H    1.6007443  -3.9597982  -4.1883648
H    2.3170468  -5.2497108  -4.5250555
O    4.4713863  -2.7731029  -3.0843255
H    3.8895302  -3.4788712  -3.3657252
H    5.2164309  -2.8238040  -3.6828146
O    4.4784309  -2.1137779  -0.2560656
H    4.6465205  -2.3430427  -1.1698680
H    5.3442062  -1.9302731   0.1080914
O   -0.5796499  -2.6243276  -1.7970364
H   -1.2967414  -2.4600352  -1.1849587
H   -0.2182621  -3.4667619  -1.5221645
O    2.2660549  -0.8019421  -3.0742590
H    1.6364219  -1.2526198  -3.6366674
H    3.0588710  -1.3353732  -3.1266532
O   -2.4886618  -1.7155434   0.2097996
H   -1.9402111  -1.8339142   0.9850683
H   -3.3771996  -1.8982675   0.5146992
O    0.3216649  -2.4846450  -4.5066628
H   -0.1861789  -2.4812198  -3.6955313
H   -0.3017346  -2.2149305  -5.1808128
O    1.8398646  -2.7759432   0.5182521
H    2.7866671  -2.6843830   0.4132136
H    1.6153988  -3.5504728   0.0029171
O    1.0526634  -4.9498513  -1.1884461
H    0.8844863  -5.8667042  -0.9717702
H    1.4911279  -4.9810662  -2.0385202
O   -0.3781712  -1.8443676   2.1168616
H   -0.2229837  -1.8337049   3.0611361
H    0.4244064  -2.2109367   1.7462573
O   -0.8264970   0.4241134  -0.7848155
H   -1.0025294   1.2773826  -0.3888413
H   -1.4991859  -0.1517989  -0.4219576
O    1.4345271  -0.6029622  -0.7535473
H    1.5050728  -1.4500712  -0.2743654
H    1.7497809  -0.6884657  -1.6730525
H    0.5243774  -0.2525120  -0.7219579
37
   Energy =    -735.2801792      kJ/mol
O    3.1096780   2.9844568   0.0985125
H    4.0179462   3.2685347  -0.0024818
H    2.9701933   2.9596943   1.0449702
O   -0.5525091  -0.2760864   4.4083017
H   -1.0770079  -0.8273884   3.8279411
H   -0.6742357  -0.6587839   5.2769654
O   -0.5993093   0.4675680   0.9537534
H   -0.6567989   0.8397375   0.0739601
H   -0.5453629   1.2278417   1.5324804
O   -2.0233543  -1.6303626   2.2216563
H   -1.7498063  -0.8720400   1.7059340
H   -2.9630652  -1.7057533   2.0570024
O    0.1465135  -2.7977314   0.6219917
H   -0.6180377  -2.5840063   1.1564393
H    0.2237277  -3.7495925   0.6840368
O    2.1571458   0.4520098  -1.0114073
H    2.5418548   1.2741350  -0.7081573
H    1.3167763   0.7066800  -1.3918983
O   -0.4965415   1.4403231  -1.7740787
H   -0.2710357   2.3680263  -1.7080092
H   -1.0171688   1.3767039  -2.5745480
O    0.5881919   3.9774106  -1.0642170
H    1.4632624   3.8216533  -0.7094739
H    0.6414423   4.8470334  -1.4601614
O   -0.4871922   2.3907383   3.2237184
H   -0.6517188   1.6164350   3.7615257
H   -1.2006780   2.9900513   3.4419227
O    2.0582900  -0.1460989   3.0781656
H    1.2323574  -0.2220813   3.5555682
H    2.2486688   0.7917734   3.0764710
O    2.3729748   2.8025948   2.9122846
H    2.7528910   3.3418869   3.6055948
H    1.4277147   2.8757875   3.0425820
O    2.0102609  -1.1843692   0.8359403
H    1.2671450  -1.8098731   0.7426173
H    2.0166642  -0.5308148   0.1113638
H    1.9978951  -0.7467306   1.7080098
37
   Energy =    -735.2757165      kJ/mol
O   -1.9509950  -1.3019767   0.3854785
H   -1.3345895  -1.9222583   0.7742539
H   -2.2010777  -0.7274401   1.1088163
O    1.1766355   0.2025635  -1.7231987
H    1.4075665   1.0747787  -1.4041957
H    1.6245661  -0.3970567  -1.1268222
O   -1.0096337   2.0706253   0.6472301
H   -1.6171885   2.2055954  -0.0797578
H   -1.5533298   1.7184173   1.3516414
O    1.2470530   0.6181409   1.9134915
H    0.5466142   0.9961127   1.3821028
H    1.6256268  -0.0648196   1.3602302
O   -0.3603400   3.4932139  -3.0421094
H    0.0212478   3.9174661  -3.8103880
H    0.3582653   3.4479691  -2.4117043
O   -2.4192782   0.5010455   2.6444958
H   -3.2012902   0.6619315   3.1721550
H   -1.7952064   0.1083403   3.2545517
O    1.4015202   2.9505142  -0.7693325
H    0.6891092   2.8447129  -0.1391516
H    2.0783107   3.4262778  -0.2882349
O    2.1748488  -1.6527699   0.2440212
H    1.5621631  -2.2371185   0.6901199
H    3.0000318  -2.1372186   0.2287331
O   -2.4193028   1.9861104  -1.9224005
H   -3.2791523   2.1224701  -2.3197872
H   -1.8339387   2.5614556  -2.4145165
O    0.0503064  -2.9429988   1.7943621
H    0.0141598  -2.4592526   2.6193071
H   -0.0880687  -3.8559795   2.0456980
O   -0.1698046  -0.9048696   3.9251187
H    0.4033844  -0.3517403   3.3946909
H    0.1923553  -0.8470717   4.8090592
O   -1.2481730  -0.1998435  -1.6886776
H   -1.7374558   0.6325111  -1.8300065
H   -0.2838688  -0.0514190  -1.7052068
H   -1.5253074  -0.6380016  -0.8619977
37
   Energy =    -735.1190760      kJ/mol
O   -3.0154576   5.3343472  -0.3569888
H   -3.1493648   6.2725007  -0.2236161
H   -3.8939802   4.9859171  -0.5074734
O   -4.8603229   0.0872770   1.9461639
H   -5.5441494  -0.5226523   2.2222412
H   -4.5695814  -0.2467377   1.0977802
O   -1.4743130   3.0512749   4.5019900
H   -1.6792289   2.1265990   4.3647485
H   -1.8271310   3.2487116   5.3693939
O   -2.2339730   0.6735968   3.1806302
H   -3.1234938   0.4132877   2.9422121
H   -1.6827885   0.3011606   2.4926344
O   -3.6021266  -0.5583078  -0.6295725
H   -3.6579411   0.1843808  -1.2305298
H   -3.8549096  -1.3144203  -1.1589551
O   -1.4577013   3.6229735  -2.0568361
H   -1.8868975   4.3415007  -1.5927666
H   -0.8181534   4.0525265  -2.6245632
O   -0.7214845   2.6031675   0.5986344
H   -0.7318219   1.6469639   0.5609631
H   -0.8656165   2.8801786  -0.3059882
O   -3.7172372   1.8008059  -2.4075827
H   -2.9364028   2.3525246  -2.3656842
H   -3.8576742   1.6549643  -3.3429217
O   -4.5975115   2.9689399   1.8350100
H   -4.7546915   2.0277268   1.9075604
H   -4.9387600   3.2030469   0.9721110
O   -5.3780929   3.7006056  -0.8558466
H   -6.2440806   3.8749014  -1.2240010
H   -4.9877505   3.0628237  -1.4531056
O   -0.9632808  -0.2701703   0.6554308
H   -0.3538308  -0.9938223   0.5113826
H   -1.7520354  -0.5220471   0.1755605
O   -2.2560559   3.6769692   2.2102295
H   -1.9843933   3.4599868   3.1219880
H   -1.6527585   3.2769512   1.5558569
H   -3.1817634   3.4165207   2.0446460
37
   Energy =    -735.0977886      kJ/mol
O   -1.9351139  -5.2942541  -0.6050660
H   -2.2324909  -6.1183760  -0.2200448
H   -2.7058259  -4.7273793  -0.5825449
O   -0.0918006  -3.1784876   0.1230902
H   -0.6271975  -3.9466254  -0.0748131
H    0.8074335  -3.5059318   0.1199874
O   -1.2352264  -1.5569523   2.2614021
H   -0.9406697  -1.9038698   3.1032666
H   -0.8288799  -2.1293676   1.6109604
O   -4.0050120  -3.3506692  -0.6088717
H   -4.1947012  -2.8606726  -1.4087296
H   -4.0571359  -2.6985899   0.0896460
O   -0.5485484  -1.1828672  -1.9647885
H   -0.3962776  -1.8989021  -1.3483804
H   -0.9568046  -1.6015723  -2.7223267
O   -4.4639616  -1.6553660  -3.0017856
H   -5.2008445  -1.7563711  -3.6039924
H   -3.6932467  -1.8651505  -3.5288911
O   -0.9077292  -4.8167486  -3.2991660
H   -1.2783206  -5.1173704  -2.4696241
H   -0.6188277  -5.6173595  -3.7366696
O   -0.7658399   1.0871527   1.2019895
H   -0.8745861   1.7936897   1.8382528
H   -0.8729194   0.2854574   1.7135263
O   -4.0324034  -1.2130480   1.4596012
H   -4.6278795  -1.2267051   2.2086492
H   -3.1627667  -1.3261153   1.8427447
O   -4.0828235   0.3792534  -0.9724463
H   -4.2191291  -0.1033426  -0.1573554
H   -4.3138981  -0.2436643  -1.6612347
O   -1.9478784  -2.3519339  -4.2503331
H   -1.6489265  -3.2484025  -4.0992605
H   -1.6428867  -2.1431945  -5.1330897
O   -1.6466805   0.8121520  -1.0809087
H   -1.3033151   1.0034273  -0.1877684
H   -1.1907850   0.0470735  -1.4796565
H   -2.6136399   0.6816814  -1.0685515
37
   Energy =    -734.9778215      kJ/mol
O    1.5869911  -4.7344894   0.8265251
H    1.8893260  -5.2269866   1.5893431
H    1.3752694  -3.8667348   1.1700758
O    3.1396076  -3.7141778  -1.4706164
H    3.9270568  -4.2000600  -1.7149392
H    2.8028377  -4.1744522  -0.7021213
O    2.6519589  -0.9489124  -0.7152743
H    2.9649856  -1.7943085  -1.0364768
H    3.4484402  -0.4410486  -0.5618365
O    0.9651937  -1.9465623   1.4815721
H    1.4078947  -1.5709322   0.7208033
H    0.0510689  -1.6814080   1.3819714
O    0.5764054  -3.7073383  -2.9626662
H    1.4758363  -3.6695443  -2.6379403
H    0.1464969  -4.3535867  -2.4028511
O   -1.8622679  -1.0601115   1.4047722
H   -2.4054323  -1.0253305   2.1919279
H   -1.7154344  -0.1429683   1.1742520
O   -0.8075599  -5.1809440  -0.8046758
H   -1.1388291  -6.0787552  -0.7978263
H   -0.0796645  -5.1893680  -0.1834282
O    0.2095442   0.1580184  -1.7222307
H    1.0834414  -0.0941790  -1.4246549
H   -0.1440116   0.6862743  -1.0068321
O    1.3671335   1.0560518   2.3244975
H    1.7494294   1.3822583   3.1389239
H    1.4123068   0.1033721   2.4033137
O   -0.8583293   1.5511342   0.5973891
H   -0.1362763   1.5909648   1.2242098
H   -1.2006662   2.4443638   0.5691460
O   -2.4452841  -2.7614787  -0.8479137
H   -2.0317931  -3.6061139  -0.6705221
H   -2.3377823  -2.2667922  -0.0357684
O   -0.9729717  -1.8014147  -2.6031907
H   -0.5218459  -0.9944098  -2.2910780
H   -0.3312907  -2.4984873  -2.8366878
H   -1.6210721  -2.1213417  -1.9476008
37
   Energy =    -734.8841698      kJ/mol
O   -5.0620693   1.2948916  -2.5519703
H   -5.5003383   0.8992427  -3.3051193
H   -4.1316406   1.2667430  -2.7741444
O   -5.3902692   1.2336980   1.3228302
H   -4.6945598   0.7387589   0.8905398
H   -5.6868008   1.8581892   0.6610666
O   -1.7209464   2.5308058  -0.3440644
H   -1.1938375   2.5448523   0.4545658
H   -2.3236210   3.2677540  -0.2463811
O   -2.1877091   1.1043542  -2.8215705
H   -1.8256738   1.6928432  -2.1594056
H   -1.5855532   1.1771672  -3.5618123
O   -3.6553904   4.6925371   0.1392608
H   -3.6326314   5.5771247  -0.2252086
H   -4.4868837   4.3293467  -0.1649809
O   -1.4741964  -0.4189388   2.6332244
H   -1.9592052  -0.4436630   1.8085994
H   -0.9271940  -1.2039453   2.6131165
O   -6.0109826   3.2412369  -0.7228016
H   -6.8983185   3.5471236  -0.9096693
H   -5.7897038   2.6797508  -1.4655130
O   -3.0047518  -0.0468350   0.1940235
H   -3.0919363  -0.5413111  -0.6206811
H   -2.6055521   0.7818307  -0.0701810
O   -2.9418030   3.9705829   2.8625885
H   -3.1497443   4.3196475   1.9961213
H   -2.0866666   3.5547590   2.7544982
O   -0.5412226   2.3769293   2.3703455
H    0.3305761   2.5407829   2.7294699
H   -0.7111349   1.4554135   2.5647410
O   -3.3154675   0.4819755   4.6467540
H   -3.6386515  -0.1961644   5.2396534
H   -2.7007176   0.0253419   4.0728032
O   -4.5812678   2.2039053   3.4254324
H   -4.1525281   1.5085931   3.9592009
H   -3.9651449   2.9367886   3.2371236
H   -4.9584676   1.8377545   2.6033378
37
   Energy =    -734.8701393      kJ/mol
O   -0.4272827  -1.6543423  -3.8878294
H   -0.9309563  -0.8420547  -3.8393214
H   -1.0888427  -2.3454575  -3.9112662
O   -2.6907561  -3.5279065  -3.6985411
H   -3.1368899  -4.0710123  -4.3480425
H   -3.3577412  -2.9067473  -3.4067476
O   -1.4563059  -3.8088238  -0.9655553
H   -1.6465821  -2.8782762  -0.8483913
H   -1.8559927  -4.0311323  -1.8061982
O   -2.2110900  -1.0867246  -0.1661338
H   -1.7475236  -0.2581699  -0.2863607
H   -1.9558266  -1.3793834   0.7085334
O   -1.1526121  -2.9532510   1.9385370
H   -1.3311311  -3.5902619   1.2470174
H   -1.5382243  -3.3389004   2.7249396
O   -2.1742661   0.6991805  -3.5149751
H   -2.4731654   1.2384548  -4.2468861
H   -2.9463416   0.1958918  -3.2571938
O    1.4628045  -3.8594334  -1.0089124
H    0.5176900  -4.0073384  -0.9818212
H    1.6676032  -3.4626652  -0.1624588
O   -4.0625025  -1.2614717  -2.3930882
H   -4.9854051  -1.1717203  -2.1563466
H   -3.5970367  -1.2345858  -1.5573430
O    1.5981411  -0.0152880  -0.7897453
H    0.8070899   0.5233085  -0.7880331
H    1.5564647  -0.5048662   0.0314901
O   -0.9136235   1.4058499  -0.9780011
H   -1.0233949   2.3232009  -0.7284642
H   -1.2866866   1.3504928  -1.8575526
O    1.5341857  -1.9851722   1.3544125
H    2.1310238  -1.9815870   2.1024919
H    0.6973475  -2.2752407   1.7169222
O    1.5665602  -1.8306696  -2.4793964
H    1.5634815  -2.6685220  -1.9792170
H    0.7952077  -1.7698884  -3.0739605
H    1.6148186  -1.0610197  -1.8814869
37
   Energy =    -734.7715372      kJ/mol
O    4.0736115  -4.2114377  -1.2816490
H    4.4335902  -5.0978226  -1.2573908
H    4.4777204  -3.7682091  -0.5359307
O    4.9188152  -2.6683521   0.9865409
H    4.5716937  -1.7766976   0.9689308
H    5.7805931  -2.5819959   1.3936438
O    3.3440186  -0.1986892   1.0207091
H    3.6550774   0.7044048   1.0799962
H    2.6720539  -0.2656737   1.6988151
O    1.1912041  -0.8168779   2.8452137
H    1.1429137  -0.6109241   3.7785424
H    0.2791278  -0.9240059   2.5759710
O   -1.5662860  -1.1754583   1.8810647
H   -2.2959051  -0.9027696   2.4370756
H   -1.8023570  -2.0563140   1.5908665
O    0.5625028  -4.8382785   0.4514029
H    1.0688683  -4.4685716   1.1744257
H   -0.3390744  -4.5709051   0.6289449
O    1.6693106  -1.1986792  -1.1736235
H    0.8214359  -0.7738151  -1.0453644
H    2.2294602  -0.8260092  -0.4930350
O    2.3174314  -3.4991110   2.2578508
H    1.9818892  -2.6396713   2.5120672
H    3.2050442  -3.3266645   1.9443911
O   -1.3088651  -2.8531861  -1.9030699
H   -1.2793915  -1.9111932  -1.7368412
H   -1.6196584  -2.9277122  -2.8051256
O   -2.1850469  -3.7776881   0.6851322
H   -2.0682829  -3.5675153  -0.2411749
H   -2.9295158  -4.3787847   0.7024586
O   -0.9942909  -0.1642279  -0.8142977
H   -1.3906534   0.6810558  -1.0246390
H   -1.2691028  -0.3405195   0.0852860
O    1.6724855  -3.6500611  -1.4251068
H    1.5910421  -2.6801366  -1.3558311
H    2.6073110  -3.9293892  -1.4088963
H    1.1560067  -4.0997452  -0.7299669
37
   Energy =    -734.6720661      kJ/mol
O   -1.0937108   1.4532216   0.4357477
H   -1.1923687   2.3890228   0.2614086
H   -0.2370861   1.2306717   0.0717192
O   -3.0432093  -0.4094405  -0.4158548
H   -3.4852390  -0.8414823   0.3147619
H   -2.4283939   0.1949017  -0.0003744
O   -0.8423488  -1.4021557  -2.0986965
H   -1.6235158  -1.2165798  -1.5779364
H   -0.9357522  -2.3202977  -2.3519598
O   -1.6523700   4.2780090  -0.1168443
H   -1.6004950   4.9374537   0.5747430
H   -2.5250033   4.3929381  -0.4925485
O   -4.2195147   1.4746001  -2.2891386
H   -4.2957263   2.3236591  -1.8542341
H   -3.8871351   0.8869417  -1.6108815
O   -0.3721215   4.1786831  -2.7432570
H   -0.6408324   4.2225161  -1.8258016
H    0.3588603   3.5610451  -2.7495954
O   -4.1403300   4.3660185  -1.6996170
H   -4.9283173   4.9015336  -1.6093353
H   -3.8211767   4.5561210  -2.5815771
O   -0.6770279   0.7391027  -4.0716942
H    0.1070704   1.2144900  -3.7977453
H   -0.7218973  -0.0108587  -3.4789076
O    1.3019176   0.1773095  -0.8490826
H    0.7031239  -0.4923018  -1.1791101
H    1.8965033  -0.2978582  -0.2689665
O    1.6523710   2.1222925  -2.9533145
H    2.5413358   2.2473768  -3.2848965
H    1.7541707   1.5213221  -2.2155323
O   -2.6352636   4.4071868  -4.3261756
H   -2.5381359   4.9426362  -5.1133931
H   -1.7907290   4.4790252  -3.8818202
O   -2.8216143   1.9055178  -4.2635758
H   -3.3851718   1.7009406  -3.4936818
H   -2.7092594   2.8684252  -4.3748018
H   -1.9594046   1.4527494  -4.2020880
37
   Energy =    -734.5666668      kJ/mol
O   -2.0981016  -0.4588857   1.4386578
H   -2.4888425  -1.3161168   1.2703494
H   -2.8340558   0.1516382   1.4001464
O   -2.8969362  -3.2445545   1.0162810
H   -3.7128772  -3.7018068   0.8137672
H   -2.5850071  -3.6564456   1.8218225
O    1.9212480  -1.6531699   3.4924625
H    1.0074163  -1.6172513   3.7743714
H    2.2388620  -2.4959624   3.8159953
O   -0.7037933  -3.2061236  -0.9153863
H   -1.4771966  -3.2820474  -0.3568756
H   -0.5550888  -2.2638517  -0.9919496
O    2.4394152  -1.6586469   0.7144445
H    1.8164599  -1.0762987   0.2801074
H    2.2637115  -1.5439700   1.6481622
O    3.0722473  -4.3370359   3.9490394
H    3.6301418  -4.7336069   4.6178716
H    3.6445123  -4.2361644   3.1886521
O   -0.9658276  -1.3236649   4.0584085
H   -1.3058934  -0.8919214   3.2749520
H   -1.1345071  -0.7025090   4.7666202
O    0.7968014  -5.0907615   2.3359152
H    0.0079816  -4.8035747   2.7954131
H    1.5046316  -4.9509764   2.9646344
O    4.2978259  -3.8339891   1.3850447
H    4.0300216  -2.9695233   1.0738677
H    5.1513054  -3.9813795   0.9779821
O   -1.6619432  -4.0878856   3.5396644
H   -2.0741036  -4.5350537   4.2785932
H   -1.4694877  -3.2098317   3.8680444
O    0.1117300  -0.3774167  -0.5299006
H   -0.5801649  -0.1994234   0.1068498
H    0.0971031   0.3781071  -1.1171154
O    1.3788102  -3.8998763   0.2595292
H    1.8759808  -3.0814440   0.4470807
H    1.1963773  -4.3992493   1.0777776
H    0.5568046  -3.7107838  -0.2311198
37
   Energy =    -734.5425791      kJ/mol
O   -2.0838374  -1.1394656  -0.6227308
H   -1.6381132  -0.2930013  -0.5966680
H   -1.3996070  -1.7769255  -0.4194457
O   -4.9290221  -2.4221148  -3.8585816
H   -5.5924505  -3.0721810  -4.0890766
H   -5.1304024  -2.1847156  -2.9536292
O   -2.0018916  -2.5158542  -3.2387979
H   -2.8825205  -2.6723740  -3.5791588
H   -2.1395042  -1.9914915  -2.4501549
O   -4.9217393  -1.2314885  -1.1359174
H   -5.4077093  -1.5531157  -0.3768124
H   -4.0065375  -1.2415357  -0.8563535
O   -4.3854174   0.3074475  -4.8717670
H   -4.7862783   0.7363045  -4.1159605
H   -4.5580218  -0.6243089  -4.7380171
O   -0.4995315   1.3710682  -0.7161814
H   -0.1101769   1.8820614  -0.0068576
H    0.2446766   0.9450963  -1.1410972
O   -5.0362470   1.4869159  -2.2385994
H   -5.1136870   0.6619435  -1.7597728
H   -5.8117630   1.9860190  -1.9830172
O   -0.3815287  -0.4329954  -4.4809676
H   -0.8690226  -1.1998729  -4.1808012
H    0.3024391  -0.3111476  -3.8227940
O    0.3023968  -2.9501662  -1.3392028
H    0.7113522  -3.7716731  -1.0676642
H   -0.2734208  -3.1968226  -2.0626985
O    1.4029652  -0.3510832  -2.0996056
H    1.2244605  -1.2430897  -1.8024328
H    2.3569210  -0.3052214  -2.1605676
O   -2.3491255   2.5628852  -2.5904788
H   -3.2224582   2.3084445  -2.2931553
H   -1.7603854   2.2403828  -1.9084021
O   -2.1212497   1.3051370  -4.7174961
H   -2.9863969   0.8860779  -4.8851127
H   -2.1459602   1.8610460  -3.9159101
H   -1.4091961   0.6399364  -4.6657903
37
   Energy =    -734.4089557      kJ/mol
O   -2.7956219  -1.5278608   4.9330967
H   -3.4895089  -1.2864996   5.5463804
H   -2.2188005  -0.7645403   4.9114137
O    0.8178481  -2.7154966   2.7847337
H    0.4547164  -2.9165871   3.6470267
H    1.4557603  -2.0213560   2.9493185
O    0.0736048  -0.8703171  -0.7439921
H   -0.6487050  -0.3615562  -1.1117993
H    0.5536010  -1.1912997  -1.5071599
O   -0.3463316  -3.1020464   5.4366888
H   -0.4893968  -3.9669031   5.8206241
H   -1.2251534  -2.7378638   5.3323118
O    2.5564355  -0.4224318   3.3812738
H    3.5066240  -0.3211042   3.3290654
H    2.3684535  -0.4393103   4.3194791
O   -2.3089758   1.6515133   1.4273831
H   -2.5395230   2.4726792   1.8614175
H   -1.3744089   1.5423200   1.6020622
O    1.3907227  -0.7949644   6.0004579
H    0.8874977  -1.6085947   6.0253907
H    1.6658184  -0.6555110   6.9063974
O   -0.8283733   0.5107191   4.4892627
H   -0.4864722   0.4634807   3.5966691
H   -0.0900740   0.2562277   5.0424349
O   -2.1494946   0.7022493  -1.3388765
H   -2.8807458   0.9024402  -1.9228684
H   -2.3754580   1.1340391  -0.5152568
O    0.4029349   0.6219547   1.7540097
H    1.2264011   0.4027984   2.1895842
H    0.4981292   0.2685374   0.8697667
O   -2.8666136  -1.1566629   1.9884288
H   -2.8035244  -0.2079922   1.8793648
H   -2.9671078  -1.2832567   2.9316818
O   -0.8873664  -2.2827606   1.0691831
H   -0.2127809  -2.4459245   1.7551114
H   -1.6737385  -1.8422344   1.4430030
H   -0.5179485  -1.7748653   0.3223509
37
   Energy =    -734.4067208      kJ/mol
O   -0.6411819  -2.5218705   3.3490875
H   -0.0000099  -2.3007021   2.6739325
H   -1.1145446  -3.2735082   2.9929698
O   -3.8516720   1.2058307   0.0149096
H   -3.3095022   1.5538621  -0.6927465
H   -3.3637981   1.4091276   0.8127196
O    1.1611301  -1.9226857   1.0420275
H    0.8048943  -1.0900546   0.7327173
H    2.0888646  -1.7443795   1.1948897
O   -0.3916911   0.3565373   0.0947491
H   -0.8692480   0.6887128   0.8546505
H   -0.6275771   0.9526109  -0.6158179
O   -1.7989012  -1.9056620  -1.1149609
H   -1.3620154  -2.7175349  -0.8583592
H   -1.2538414  -1.2124203  -0.7432390
O   -2.3717851  -4.5616225   1.9968047
H   -2.5691142  -5.4694431   2.2265312
H   -1.7546462  -4.6275105   1.2683477
O   -0.3007510  -4.2050650  -0.0278942
H    0.3577273  -3.6061073   0.3235419
H    0.2026386  -4.8500444  -0.5243332
O   -4.1395255  -2.2655386   2.1377457
H   -3.6308058  -3.0761222   2.1408873
H   -3.7659633  -1.7454397   2.8489416
O   -1.8007473   1.9803339  -1.9980356
H   -1.6189281   2.8887915  -2.2378230
H   -1.9141080   1.5297690  -2.8346908
O   -2.6605685  -0.6706363   4.1460983
H   -2.8040414  -0.6644904   5.0922637
H   -1.9177992  -1.2608022   4.0202044
O   -2.0496567   1.4442666   2.2776211
H   -2.2551624   0.8072456   2.9615969
H   -1.8524465   2.2510758   2.7530349
O   -3.9711660  -1.2723342  -0.1067999
H   -3.9902913  -0.2975888  -0.0656748
H   -3.1553326  -1.5931474  -0.5353794
H   -4.0853179  -1.6668225   0.7783747
37
   Energy =    -734.2851660      kJ/mol
O   -3.6832488   3.0689044   3.5429086
H   -3.8523899   3.6208081   4.3062204
H   -2.7393278   2.9127171   3.5645844
O   -4.8790268   2.3870530   1.0535514
H   -5.3808602   3.0927648   0.6461384
H   -4.6501160   2.7246796   1.9192647
O   -2.8655337  -1.4752395   2.6101151
H   -3.6521848  -1.0876137   2.2269996
H   -2.7690477  -2.3148246   2.1610732
O   -2.0631956   1.7963293   0.4681081
H   -2.9833451   2.0307342   0.5873996
H   -1.6442715   2.0430329   1.2924206
O    0.2858461  -1.3984496   1.0285319
H    0.1440389  -1.1714610   1.9473453
H    0.3846247  -2.3503390   1.0293642
O    0.4006168  -4.3130468   0.7657183
H    0.7359794  -4.5175888  -0.1069476
H    0.9091790  -4.8702805   1.3545361
O   -2.5048720  -3.9560541   1.0150597
H   -2.9422942  -4.7854330   1.2064852
H   -1.5812446  -4.1883518   0.9212444
O   -3.4192721  -1.8413918  -0.7742934
H   -4.1289875  -1.4327210  -0.2791736
H   -3.2269123  -2.6477506  -0.2961361
O   -0.4657119  -0.4509801   3.7117386
H   -0.3267174  -0.7427009   4.6125331
H   -1.3364188  -0.7775616   3.4857625
O   -5.2039520  -0.4747601   1.0656801
H   -5.1944335   0.4820661   1.0500506
H   -6.1079513  -0.7018816   1.2825959
O   -0.8650839   2.3763254   3.0610706
H   -0.6269191   1.4914399   3.3369444
H   -0.0577591   2.8817346   3.1540195
O   -1.4289087  -0.3855294  -0.4271106
H   -2.2066657  -0.9607418  -0.5552139
H   -1.6877792   0.4881836  -0.0781160
H   -0.7626333  -0.8122017   0.1440404
37
   Energy =    -734.2812992      kJ/mol
O    0.7109050   4.5268007  -1.0231956
H    1.4559714   4.9760016  -0.6245153
H    0.8524834   3.6021504  -0.8211348
O   -2.0265111   4.0294744  -0.2182429
H   -2.5850341   4.7487745  -0.5123700
H   -1.1409914   4.2988010  -0.4614903
O   -1.6275400   2.9978323   2.5581814
H   -2.3134206   3.2613522   3.1713506
H   -1.8831194   3.3969663   1.7267835
O    0.4708096   1.7478991  -0.5377921
H    0.4013564   1.3667630   0.3372866
H    0.6451116   1.0016591  -1.1110250
O   -1.3337194   1.4829346  -3.4418559
H   -0.5598074   0.9461833  -3.2721221
H   -0.9848073   2.3544829  -3.6276379
O   -1.4939772  -2.1727604  -1.6826210
H   -1.6534258  -3.1158747  -1.6515904
H   -2.1715017  -1.8343209  -2.2676598
O   -0.5571109   4.2002390  -3.6208803
H   -0.2856277   4.7994793  -4.3159049
H   -0.0050797   4.4330315  -2.8746093
O   -2.2409981  -0.1299069   0.2756827
H   -1.9778109  -0.9014045  -0.2256906
H   -1.5532973  -0.0251933   0.9329147
O   -0.1215717   0.6291723   2.0872965
H   -0.5856093   1.3969447   2.4205322
H    0.3569023   0.2912271   2.8440705
O   -3.3020525  -0.6405857  -3.2959506
H   -3.9944762  -0.7429070  -3.9485846
H   -2.7710815   0.0858622  -3.6218257
O    0.6480739  -0.3814918  -2.5034339
H    1.4147760  -0.8181706  -2.8740158
H    0.0571657  -1.0957084  -2.2655823
O   -2.5224446   1.7854612  -1.2541441
H   -2.2996314   2.6374998  -0.8339416
H   -2.0301976   1.6617366  -2.0875532
H   -2.3766287   1.0395158  -0.6421891
37
   Energy =    -734.1973388      kJ/mol
O    1.5499786  -3.0376544  -3.0165441
H    0.9298585  -3.2491286  -3.7140978
H    1.4293053  -3.7326690  -2.3698263
O    1.2022417  -4.7188818  -0.6793837
H    1.8448682  -4.3899539  -0.0511411
H    1.2210538  -5.6689789  -0.5661896
O    3.0156690  -3.3211391   1.1476002
H    3.8766783  -3.1139148   0.7848712
H    3.1913114  -3.5689938   2.0551073
O   -1.4395427  -1.3764299   1.5151386
H   -1.6758439  -0.5582636   1.0785417
H   -1.9561626  -1.3760339   2.3207161
O   -1.1840741  -3.0534272  -0.8667747
H   -0.4502787  -3.6421868  -0.6913960
H   -1.3310780  -2.5999739  -0.0369427
O   -0.4726531  -3.2062774  -5.0858304
H   -0.6363170  -3.8133852  -5.8072772
H   -1.2883675  -3.2033717  -4.5853779
O    1.2512128  -1.0679983   0.4723025
H    1.8015214  -1.7845538   0.7878335
H    0.4399239  -1.1504945   0.9731577
O   -2.7091925  -2.8890431  -3.2394698
H   -2.3131017  -3.0975998  -2.3936167
H   -3.6114761  -3.1990662  -3.1644946
O    0.1622295  -0.3325968  -5.1072712
H    0.4922795   0.0749286  -5.9077968
H    0.0572722  -1.2563259  -5.3343388
O   -1.5060917  -0.2281777  -2.7811952
H   -2.0292434  -1.0225413  -2.8867887
H   -1.1418696  -0.0637828  -3.6507744
O   -1.6964755   0.9079289  -0.1436000
H   -1.8485279   1.8523572  -0.1155551
H   -1.7281519   0.6876645  -1.0743693
O    0.8201892  -0.9081275  -1.9617380
H    0.9185550  -0.9634407  -0.9924856
H    1.0949672  -1.7387211  -2.3939382
H   -0.0903704  -0.6625213  -2.2122263
37
   Energy =    -734.1520873      kJ/mol
O   -5.1991371  -1.1470394   1.8921769
H   -5.5946338  -0.8242847   2.7016601
H   -5.7534128  -1.8822513   1.6312302
O   -3.5693487   3.0297543   0.0055155
H   -2.9869169   3.3195334  -0.6963766
H   -3.9518556   3.8372833   0.3482059
O    0.9563157  -0.5493164  -1.8876755
H    1.8380340  -0.8967189  -1.7544998
H    0.9840313   0.3276141  -1.5054764
O    0.6814809   2.1170013  -0.6644533
H    1.3764579   2.5647152  -0.1823636
H    0.0551743   1.8519998   0.0088710
O   -2.4991415   1.3128374  -3.6394906
H   -1.7187536   0.9450887  -4.0537451
H   -2.1828132   2.0908421  -3.1806917
O   -1.5828547  -1.7377328  -1.1447457
H   -0.7080997  -1.3865901  -1.3101354
H   -1.6853636  -1.6878654  -0.1945581
O   -0.1444276   0.0088141  -4.5632380
H    0.1000237  -0.6169016  -5.2448352
H    0.3178867  -0.2948179  -3.7822614
O   -1.4057261   1.3351952   1.1105862
H   -2.1762457   1.8457619   0.8626497
H   -1.7501022   0.4663952   1.3166028
O   -2.2855523  -1.4179643   1.6479953
H   -1.9040283  -1.8828636   2.3924141
H   -3.2291880  -1.4486984   1.8043866
O   -4.8405823   0.5061056  -0.5009771
H   -4.5229945   1.3765508  -0.2615728
H   -4.9862534   0.0656047   0.3360356
O   -1.5308964   3.5476937  -2.0270046
H   -1.2581724   4.3606152  -2.4520123
H   -0.7253719   3.1906295  -1.6535254
O   -3.4055183  -0.4879965  -2.2353532
H   -4.0017652  -0.1158330  -1.5584710
H   -3.0542170   0.2094516  -2.8204507
H   -2.6851911  -1.0048681  -1.8277282
37
   Energy =    -734.0023215      kJ/mol
O   -1.8201152  -2.1961459   2.2671053
H   -1.7024961  -2.4648640   3.1780431
H   -2.2267837  -1.3316468   2.3229024
O   -0.4425672  -4.3389453  -1.3717719
H   -1.2878210  -4.3829070  -0.9251573
H   -0.1829006  -5.2532107  -1.4837687
O   -3.9673914  -1.6777949  -1.5596775
H   -3.6003830  -2.4754441  -1.1790046
H   -3.7593499  -1.7394181  -2.4917572
O   -2.3117750   0.5293948  -0.7288283
H   -2.4868174   0.6830879   0.1993903
H   -2.9260977  -0.1610179  -0.9774029
O   -0.4162210  -2.1228479  -3.2575029
H   -1.2513467  -2.0302215  -3.7155822
H   -0.4730889  -2.9749129  -2.8255276
O   -1.8738754   1.0763452  -3.5741863
H   -2.1108269   1.2699706  -2.6674258
H   -1.6756228   1.9304535  -3.9576521
O   -3.0454548  -1.4453480  -4.3273252
H   -3.4443332  -1.5123152  -5.1946560
H   -2.7607196  -0.5338656  -4.2642620
O   -5.3908555  -0.6761326   0.7971821
H   -5.1440282  -1.0360224  -0.0545261
H   -6.3347428  -0.5322869   0.7320953
O   -3.1190971   0.4132578   2.1156589
H   -4.0000352   0.1510248   1.8491384
H   -3.2601712   1.1053222   2.7614115
O    0.4601739  -2.1528394   0.4502017
H   -0.2084008  -2.1733767   1.1346266
H    0.3544512  -2.9835499  -0.0130411
O   -2.8965945  -3.8574495   0.1101095
H   -3.5554146  -4.4718805   0.4330366
H   -2.6446758  -3.3492523   0.8809039
O   -0.1488422  -0.5528661  -1.3560336
H   -0.2539704  -1.0698334  -2.1769346
H   -0.9692787  -0.0752334  -1.1303424
H    0.1475267  -1.1171879  -0.6171885
37
   Energy =    -733.9642100      kJ/mol
O   -2.9704378  -0.5364827   0.3506932
H   -3.7107945  -1.1212774   0.1902614
H   -2.2508299  -1.1207124   0.5887928
O    0.6822256   0.7148498   1.0423527
H    0.8561127   0.9174380   1.9613590
H    0.3164254  -0.1693605   1.0569638
O   -3.0196908   1.0278618   2.8752916
H   -2.3887612   1.7469760   2.9008641
H   -2.9284436   0.6601765   1.9964670
O   -1.2079615  -0.9646417   4.1885231
H   -1.9160191  -0.3831160   3.9122379
H   -1.5592154  -1.4245126   4.9507506
O   -1.1057035   3.2186404   3.4755772
H   -0.3713725   2.6640571   3.7383446
H   -1.2898485   3.7539070   4.2472193
O   -3.6458614   4.0116115  -0.3365822
H   -4.2629579   3.7496910   0.3463826
H   -4.1177244   4.6700125  -0.8461944
O    0.8517458   1.1236841   3.9512782
H    0.3108464   0.3860374   4.2326259
H    1.6392402   1.0632217   4.4916929
O   -0.6406086  -1.8815545   1.4504278
H   -0.2527758  -2.7468358   1.3211015
H   -0.7860412  -1.8228275   2.3944891
O   -0.9940994   4.3843991   0.8345627
H   -1.9036209   4.4385866   0.5418415
H   -1.0533430   4.1267347   1.7543183
O   -2.3586488   1.6365225  -1.4521290
H   -2.9398318   2.3519047  -1.1946298
H   -2.6628711   0.8855317  -0.9429014
O   -5.1519486   2.9562563   1.8302601
H   -5.9930991   2.9955782   2.2849807
H   -4.6479353   2.3027807   2.3148131
O   -0.2099687   2.4179986  -0.4718874
H   -0.9967811   2.0700314  -0.9323553
H   -0.4221810   3.2271386   0.0305508
H    0.1936778   1.7399094   0.1020902
37
   Energy =    -733.8655827      kJ/mol
O    0.9798272  -1.0675051   3.5403053
H    0.8380933  -1.5464651   4.3566141
H    1.5788797  -0.3601921   3.7784135
O    0.2471228  -0.6864507  -1.2749660
H    0.6759428  -1.2879490  -0.6665546
H   -0.1580267  -1.2556099  -1.9290019
O    2.4989198   5.2151185   1.5293550
H    2.7587247   6.0970491   1.2637404
H    2.7069657   4.6661909   0.7735464
O    1.6577368  -1.9743505   0.8322281
H    2.2365820  -2.7364040   0.8242336
H    1.4065983  -1.8738303   1.7502022
O    2.6949875   3.3271627  -0.6729857
H    3.1435553   3.1998583  -1.5087080
H    2.6419015   2.4502187  -0.2935091
O   -0.7066158   3.4071090   2.7626349
H   -1.4228226   3.9566220   3.0803368
H    0.0571499   3.6971051   3.2610479
O    2.0667063   0.9971495   0.8638051
H    2.0810704   0.0479039   0.7430665
H    2.2986796   1.1252663   1.7833842
O    2.6702204   1.2655391   3.7444158
H    3.5887917   1.2004997   4.0048918
H    2.4358800   2.1770130   3.9180567
O   -0.2160169   3.3900193  -0.1586545
H    0.7139071   3.4650487  -0.3718757
H   -0.2683112   3.6186115   0.7691720
O    1.8432124   4.0417157   4.0236860
H    2.0209266   4.6234302   4.7625210
H    2.1642875   4.5200234   3.2594977
O   -1.1790772   0.5703275   2.4061339
H   -0.4972535   0.0380459   2.8155774
H   -1.0111579   1.4583490   2.7208913
O   -1.0300287   1.0421427  -0.0256693
H   -0.5191397   0.3788369  -0.5268713
H   -1.0861290   0.8062679   0.9195298
H   -0.6624193   1.9379656  -0.1462941
37
   Energy =    -733.7508476      kJ/mol
O   -1.1017291   0.7447124  -2.2047429
H   -1.3514430   0.5123491  -1.3105944
H   -1.7633013   1.3785231  -2.4812522
O    1.6950579   1.2246672  -1.8300780
H    0.8060353   1.0265439  -2.1237398
H    2.2334886   1.1303414  -2.6156009
O   -1.8091545   3.3549651   0.0642886
H   -2.2981447   3.3471693  -0.7583165
H   -1.6510086   2.4311709   0.2577968
O    1.1072082   3.6564850  -0.3205867
H    0.1510956   3.6219213  -0.2981065
H    1.3613378   2.9091742  -0.8616931
O    0.4831721   5.3581600   3.1492493
H    0.6022118   5.8334783   3.9712914
H   -0.4419508   5.1132363   3.1458823
O   -1.3520688   1.5408912   3.6248571
H   -1.6901686   2.4280228   3.5042860
H   -1.7953726   1.2201668   4.4100124
O   -1.2529114   0.5848831   0.8069386
H   -0.3514210   0.2646902   0.7815847
H   -1.4287795   0.7323309   1.7360138
O    1.5122953   1.5015534   3.0368035
H    1.5889488   0.8492560   2.3407549
H    0.6011821   1.4404776   3.3231491
O   -2.1631083   4.2560967   2.7924949
H   -2.9994001   4.6986643   2.9360258
H   -2.1516598   4.0635952   1.8551245
O    1.5831223  -0.2109101   0.7026507
H    1.9469523  -1.0945417   0.6509378
H    1.7778672   0.1786551  -0.1495023
O   -3.0628236   3.0104146  -2.5981169
H   -3.9812631   2.7779812  -2.7333756
H   -2.8686450   3.6358102  -3.2959896
O    1.9067334   3.7149891   2.0032332
H    1.8021140   2.8369564   2.4159061
H    1.6488532   3.6974688   1.0622888
H    1.4122067   4.3984211   2.4936918
37
   Energy =    -733.7508475      kJ/mol
O   -2.5629254   4.2551192  -1.9356849
H   -2.9913141   4.7315935  -2.6465342
H   -1.6303254   4.4330888  -2.0558321
O    0.3256859   4.4133017  -2.0421445
H    1.0037717   4.7923056  -2.6010783
H    0.5014706   3.4726918  -2.0564340
O    2.6883920   5.2985664  -3.5954416
H    2.7420802   5.2770777  -4.5506940
H    3.1411862   6.1045669  -3.3480717
O    0.7170513   1.5187709  -1.9890948
H   -0.2193634   1.3277756  -2.0390892
H    1.0042018   1.0992956  -1.1782703
O   -2.8405473   4.7241851   0.9011301
H   -2.9048959   4.6423013  -0.0501877
H   -3.7455271   4.8282935   1.1944288
O    1.5679997   0.4014958   0.6022046
H    1.9894690  -0.4406898   0.7723172
H    2.2464327   1.0506436   0.7871021
O   -2.2310669   1.3379934  -1.6144387
H   -2.9137060   0.8148105  -2.0341227
H   -2.4909709   2.2447936  -1.7757289
O    1.0592257   4.3918469   0.8224102
H    1.8643618   3.8763071   0.8651403
H    0.8913619   4.4968820  -0.1138807
O    3.4565923   2.7836547  -2.1057673
H    3.3760189   3.5674442  -2.6489369
H    2.6746307   2.2704193  -2.3081946
O    3.4081075   2.6552302   0.7532366
H    4.2540699   2.7852597   1.1813618
H    3.6002834   2.7206574  -0.1819847
O   -1.1984323   1.0903350   1.1103120
H   -0.3140109   0.7472078   0.9841628
H   -1.5921722   1.0642906   0.2384509
O   -0.9662890   3.4427858   1.8419076
H   -1.0521907   2.5007259   1.6024714
H   -0.1373368   3.8227084   1.4945136
H   -1.7422680   3.9557069   1.5470276
37
   Energy =    -733.6438332      kJ/mol
O   -1.3984332   1.8967340   1.4155147
H   -0.8043832   1.2306447   1.7608854
H   -2.2036941   1.7845713   1.9203174
O   -0.6126953  -0.2326281  -2.5199349
H   -0.8510962  -0.7948351  -3.2567792
H   -0.2849688  -0.8366493  -1.8538981
O    0.6055584  -1.6037334  -0.2645937
H    0.4971764  -1.2522687   0.6189091
H    0.7179687  -2.5453387  -0.1357730
O    0.0050834   4.4923131   1.3936955
H   -0.2557450   4.8241836   0.5348115
H   -0.4905490   3.6802534   1.4974198
O   -1.0820832   2.3326132  -1.4141427
H   -1.2111544   1.4773264  -1.8236256
H   -1.2431170   2.1793759  -0.4833163
O    2.8409377   4.2481838   1.5863515
H    1.8951960   4.3785624   1.6528747
H    3.2166404   4.9317375   2.1408360
O   -0.4986130   5.2174988  -1.4625198
H   -0.9069880   4.3764196  -1.6666441
H   -1.0431527   5.8635827  -1.9118564
O    2.5799736   0.4959087  -0.8850482
H    2.0320121  -0.2761301  -0.7452426
H    2.8661143   0.7487452  -0.0075241
O    0.6312310  -0.0506557   2.2527152
H    0.6048324  -0.4243898   3.1333270
H    1.4563222   0.4332429   2.2224179
O    3.1461180   1.3705493   1.8325416
H    3.9964643   1.1764152   2.2263362
H    3.1099087   2.3262973   1.7995874
O    2.3527413   4.4910036  -1.3488119
H    1.5500757   5.0113904  -1.3766836
H    2.6162699   4.5060944  -0.4289336
O    1.3687558   2.3147525  -2.0257710
H    1.8442053   1.5709435  -1.6099807
H    0.4167716   2.2903237  -1.8128981
H    1.7653832   3.1714226  -1.7788122
37
   Energy =    -733.3983976      kJ/mol
O    5.4239079  -3.0326534  -1.0104486
H    5.3308145  -3.0403249  -0.0580169
H    4.6978933  -3.5701132  -1.3265039
O    6.0652036   0.8344683   0.0117741
H    5.8766142   0.5938849   0.9186395
H    5.5186064   1.6029919  -0.1508732
O    3.8436986   2.6350180  -0.7555810
H    3.4452430   1.9745697  -1.3220547
H    3.8605212   3.4294811  -1.2888695
O    1.1353317  -0.0750298   0.4585404
H    0.1995911   0.0240944   0.6329400
H    1.5558991   0.5574090   1.0407735
O    2.8572458   1.8522838   1.8867145
H    3.1552448   2.2522865   1.0699858
H    2.5378115   2.5866846   2.4106118
O    4.8669808  -2.6922232   1.8204530
H    4.9902293  -1.8222261   2.1996179
H    5.1192542  -3.2959172   2.5188532
O    5.0806684   0.0778185   2.6937210
H    5.4772832   0.3516783   3.5204911
H    4.3054021   0.6318049   2.6047684
O    2.2577107  -2.7806394   0.4595074
H    3.0438405  -2.7307984   1.0029842
H    1.8491846  -1.9199146   0.5495652
O    3.0380232  -2.0017215  -3.6670797
H    3.0232475  -2.2119245  -4.6005933
H    2.9392302  -2.8470811  -3.2295202
O    2.8920645  -4.2756167  -1.8995271
H    2.5095266  -5.1525740  -1.9210192
H    2.5191711  -3.8706573  -1.1167055
O    2.7406301   0.1732850  -1.9146297
H    2.5370757  -0.4875799  -2.5761994
H    2.1290763  -0.0060514  -1.2007028
O    5.1143575  -0.6824935  -1.7126605
H    4.1780756  -0.4434815  -1.8484369
H    5.5341918  -0.1066051  -1.0461192
H    5.2091784  -1.6247268  -1.4773073
37
   Energy =    -733.3664066      kJ/mol
O   -0.5217402   0.1869519  -0.3795849
H   -0.2923985   0.7278380   0.3758593
H    0.1913640   0.3295104  -1.0016868
O   -3.4457247  -2.9984119  -2.5906228
H   -3.3759020  -2.2363484  -2.0159618
H   -2.7987972  -3.6157203  -2.2496441
O    0.5718024  -4.4727910  -3.8963371
H    0.7634666  -5.2938118  -4.3491516
H   -0.0773737  -4.7100932  -3.2344389
O   -3.1664122  -0.3446673  -1.3977725
H   -2.3419235  -0.1317049  -0.9610612
H   -3.8418723   0.0143607  -0.8227041
O   -1.3334929  -4.8039983  -1.6890341
H   -0.8554786  -4.1936476  -1.1279408
H   -1.5108839  -5.5577468  -1.1266758
O    0.0018185   0.3110363  -4.7836503
H    0.3707733   0.9050663  -5.4369894
H    0.6053433   0.3648670  -4.0428997
O    0.1666379  -2.7634354  -0.3835026
H   -0.1080365  -1.8543127  -0.2655995
H    0.9481338  -2.7082756  -0.9331141
O    1.6593704   0.1774952  -2.3833039
H    1.9737335  -0.7259947  -2.4103797
H    2.4507108   0.7031891  -2.2680755
O   -0.6922249  -2.4308768  -5.5528231
H   -0.2175091  -3.0808267  -5.0350767
H   -0.2658123  -1.6000371  -5.3437082
O    2.3375412  -2.6330930  -2.4359267
H    1.8729345  -3.2762564  -2.9710273
H    3.1949479  -3.0276189  -2.2776413
O   -2.8725021   0.4889741  -4.2045936
H   -1.9356568   0.6344537  -4.3350071
H   -2.9756175   0.4279052  -3.2551258
O   -3.0075289  -1.9498055  -4.7877213
H   -3.2242423  -2.4417847  -3.9733643
H   -3.0464917  -0.9859481  -4.6405936
H   -2.1401436  -2.2192016  -5.1444481
37
   Energy =    -733.3036225      kJ/mol
O    3.3602338   6.0559630  -0.7108880
H    3.6456966   6.9351046  -0.9588243
H    3.8033985   5.8855653   0.1200277
O    4.4404183   5.1300158   1.7491166
H    3.8109717   4.9936852   2.4569741
H    5.2770162   5.2623632   2.1945819
O    2.2715751   4.3236935   3.5227689
H    2.0392889   4.5964250   4.4101876
H    2.2439983   3.3675068   3.5510144
O    2.0394454   1.5147408   2.8686433
H    1.2040209   1.3232617   2.4429052
H    2.2772650   0.6983656   3.3077613
O    3.3160611   2.6640226   0.4371475
H    2.9641595   2.2323352   1.2153907
H    3.8122451   3.4074212   0.7792167
O    0.9252933   3.4884252  -2.6193650
H    1.5909208   2.8065693  -2.5306867
H    0.0935968   3.0154188  -2.5994384
O    0.2841193   4.3305612   1.3046920
H    0.0473390   3.4043031   1.2618875
H    0.8939579   4.3882560   2.0399603
O    2.8272656   1.3356836  -2.0192885
H    3.6203394   1.1307625  -2.5141547
H    3.1443419   1.7696597  -1.2274686
O   -1.4982273   1.9260261  -2.2432479
H   -1.0446250   1.1139258  -2.0183274
H   -2.1627042   1.6611700  -2.8789939
O    0.3957594  -0.0050009  -1.1482320
H    1.2458285   0.3143026  -1.4503562
H    0.4464188  -0.9551339  -1.2508583
O   -0.3620796   1.4669240   1.2627411
H   -1.2995567   1.3343267   1.4020461
H   -0.1724667   1.0006260   0.4488219
O    1.0524223   5.2046751  -0.8655501
H    1.9531815   5.5754887  -0.8079667
H    0.9937555   4.5221823  -1.5604943
H    0.7556984   4.8585626  -0.0027949
37
   Energy =    -733.2221855      kJ/mol
O   -3.1307622  -0.8044254   0.0432158
H   -2.5992399  -1.5568381  -0.2160341
H   -3.4568422  -1.0301088   0.9141866
O   -4.5038849   3.1892366  -1.0606607
H   -5.1152596   3.5695234  -0.4302209
H   -4.4259630   3.8507222  -1.7478406
O    1.3377765  -1.6006749  -3.7980428
H    1.8858852  -2.1862007  -4.3201421
H    1.4991340  -1.8653312  -2.8926301
O    0.8807721   0.7151566  -0.7158540
H    1.1263657   1.0419691  -1.5811451
H    0.0521820   1.1524902  -0.5208440
O   -1.3264796   2.2059230  -3.2864793
H   -1.4068813   2.1683736  -2.3336011
H   -0.4076662   2.0002199  -3.4577086
O   -1.6121454  -1.7800505  -3.6365036
H   -0.6750264  -1.7229589  -3.8219749
H   -1.6628162  -2.2354898  -2.7963496
O    1.4113394   1.3258766  -3.5926492
H    1.4897253   0.3977829  -3.8125333
H    2.1478958   1.7413144  -4.0406975
O    1.3025519  -2.1064061  -0.8942099
H    2.0086865  -2.3712864  -0.3050888
H    1.1886169  -1.1711508  -0.7263781
O   -1.4745001  -2.9656309  -0.9502085
H   -0.5415910  -2.8013988  -0.8139744
H   -1.5817718  -3.8998689  -0.7726041
O   -4.6579218   0.4159097  -2.1071626
H   -4.3080743  -0.0621947  -1.3555815
H   -4.7623422   1.3136719  -1.7925665
O   -1.8944686   1.8255796  -0.4463584
H   -2.2569842   0.9644839  -0.2391196
H   -2.6530951   2.4088801  -0.4562373
O   -2.8588177   0.3244117  -3.8202889
H   -2.2464215   1.0711997  -3.6807744
H   -2.3895794  -0.5303908  -3.7840422
H   -3.5991705   0.3496340  -3.1851298
37
   Energy =    -733.2180403      kJ/mol
O   -0.2188694  -2.3141104   0.5474432
H    0.2365467  -2.6780235   1.3063995
H    0.2675387  -2.6473495  -0.2063539
O   -3.6781751  -4.0681409  -2.4958851
H   -3.4468330  -3.7957013  -1.6081302
H   -4.1140633  -4.9123985  -2.3815093
O   -1.1850952  -3.4794395  -3.8638135
H   -2.0127307  -3.7513891  -3.4676896
H   -1.1546181  -3.9455944  -4.6990511
O   -3.0382991  -2.8532064  -0.0196712
H   -3.5308129  -2.0618715   0.1972862
H   -2.1385044  -2.6536029   0.2379703
O   -5.0590307  -1.4188355  -2.5648850
H   -5.2084342  -1.2800683  -1.6298591
H   -4.7103151  -2.3081825  -2.6224227
O   -0.5751933   0.4939457  -0.3361590
H    0.0752781   0.4713933  -1.0377498
H   -0.4978802  -0.3595371   0.0897999
O   -4.8443438  -0.5344148   0.2152664
H   -4.3790992   0.2873672   0.0601114
H   -5.4552809  -0.3337623   0.9240300
O   -1.3457426  -0.5670750  -3.8862637
H   -0.4942209  -0.3271481  -3.5213018
H   -1.3201125  -1.5218203  -3.9467259
O    1.0515158  -2.9874445  -2.0270647
H    0.3481472  -3.2678154  -2.6123134
H    1.7246164  -3.6611491  -2.1214516
O    1.2389277  -0.1067111  -2.6036095
H    1.4360808  -1.0257498  -2.4237491
H    2.0687707   0.2616021  -2.9061935
O   -3.0807750   1.5852783  -0.8596128
H   -3.0666916   2.5385809  -0.7767451
H   -2.1982458   1.3101728  -0.6120034
O   -3.4263790   0.3795240  -3.0246576
H   -3.2759207   0.9084928  -2.2185932
H   -2.5891700   0.0205702  -3.3745418
H   -4.0777117  -0.3297272  -2.8668159
37
   Energy =    -733.1545776      kJ/mol
O   -1.0822602   0.2910157  -5.4227556
H   -0.2834756   0.5769981  -5.8654840
H   -1.6478501   1.0629903  -5.4266012
O    1.1818511   2.0456774  -3.6958039
H    0.5662376   2.6885641  -3.3442816
H    1.9596970   2.1327411  -3.1451435
O   -1.1648900   3.6284017  -2.9888263
H   -1.7792554   3.4335268  -3.6962372
H   -1.3739136   4.5258169  -2.7303569
O    0.6210502   1.2073047   0.6188848
H    0.4807788   0.9708670   1.5355486
H    1.4426516   0.7767596   0.3833996
O    3.6212391  -0.2724612  -4.8173665
H    4.1653335  -0.8798056  -5.3183108
H    3.0251410   0.1045769  -5.4641744
O    3.9509184   1.6639727  -2.6430678
H    4.6991807   2.2562953  -2.7145429
H    4.0250879   1.0910706  -3.4060444
O   -2.9158919   2.5908006  -5.1280330
H   -3.7134263   2.2027002  -4.7686332
H   -3.2135609   3.0881907  -5.8895101
O    1.5877309   1.2326084  -6.3762636
H    1.8054521   1.9079080  -7.0184624
H    1.5041025   1.7066097  -5.5491117
O    1.7439263  -1.2482012  -2.7857102
H    2.1524943  -0.9513681  -1.9728058
H    2.3590043  -0.9890793  -3.4715572
O    3.0647890  -0.0159504  -0.4362472
H    3.7676426  -0.3921742   0.0931899
H    3.5071453   0.6031152  -1.0167039
O   -1.3256811   1.1761411  -1.4525923
H   -1.3094600   2.0584648  -1.8228530
H   -0.7215662   1.2161565  -0.7114477
O   -0.5788648  -0.4856874  -3.1180783
H   -0.7425836  -0.1619052  -4.0239187
H    0.3522140  -0.7527353  -2.9999127
H   -0.8453592   0.1754507  -2.4516978
37
   Energy =    -733.1010054      kJ/mol
O    1.4936548  -2.7374418  -0.1538277
H    1.2828013  -3.6703682  -0.1215736
H    1.2470998  -2.4060735   0.7094549
O    2.4572514  -0.5623839  -1.7539381
H    3.0894824  -0.8080653  -2.4290499
H    2.3190830  -1.3651065  -1.2515465
O    1.7245555   1.8966360  -0.4939042
H    2.1085816   1.1373931  -0.9319972
H    2.0881651   2.6504123  -0.9580816
O    0.2317223  -1.3360496   1.9434051
H    0.4608426  -0.4176367   2.0843768
H   -0.6821140  -1.4002443   2.2202326
O    0.5277474  -5.4057695  -0.2105640
H    0.9451811  -6.2406287  -0.4217763
H   -0.3943531  -5.6254511  -0.0789513
O   -2.7164657  -1.3152821   2.4166777
H   -3.2354736  -1.4119788   3.2148830
H   -2.6921469  -0.3715850   2.2595292
O   -2.3896956  -5.7416662   0.2524007
H   -2.8950824  -6.1464123  -0.4523092
H   -2.6334746  -6.2345045   1.0356845
O   -0.9258566   0.6836735  -0.8564134
H   -0.0944933   1.1564821  -0.8226746
H   -1.3865618   0.9520479  -0.0616951
O    0.7779351   1.5580950   2.2127559
H    1.3719561   1.8945788   2.8834041
H    1.2276583   1.7307887   1.3858477
O   -2.0892227   1.4568399   1.7766082
H   -1.2020902   1.6554016   2.0756408
H   -2.5771408   2.2677444   1.9188089
O   -2.5460246  -2.8305511  -0.0192472
H   -2.5282558  -3.7697513   0.1636151
H   -2.7053232  -2.4236399   0.8321625
O   -0.6374458  -1.7497904  -1.1375603
H   -0.6904263  -0.7816300  -1.0278143
H    0.2050885  -2.1001929  -0.7918153
H   -1.4020550  -2.1955309  -0.7266177
37
   Energy =    -732.9786429      kJ/mol
O    1.7103250   2.4028566  -0.4092842
H    2.6265770   2.6768877  -0.4445065
H    1.2864771   3.0549140   0.1484122
O   -1.8172279   2.5661108   5.7478270
H   -2.3069943   2.9482372   6.4758102
H   -2.3987472   2.6580373   4.9933496
O    0.9877029   0.7401083   3.3705427
H    0.9811136   1.6451043   3.6816537
H    0.3297956   0.2976825   3.9065171
O   -1.2397959  -0.2336514   5.0579154
H   -1.1166849  -0.8267807   5.7987882
H   -1.4580851   0.6077281   5.4582673
O   -3.3359230   2.5567114   3.3370093
H   -3.2141161   3.0346397   2.5168880
H   -3.3417303   1.6352323   3.0787580
O   -3.1203393   2.1733001  -1.3914592
H   -2.5527801   2.2884553  -2.1533431
H   -3.9730718   1.9439618  -1.7603799
O   -1.6757426   0.3007174   0.3611913
H   -2.2253411   0.0886455   1.1153917
H   -2.2064032   0.9026231  -0.1603065
O   -2.8020307   4.0250093   0.8468099
H   -3.1809880   4.8913239   0.6993595
H   -2.9711230   3.5480908   0.0345243
O    0.5786053   3.4673352   4.3472888
H    1.1412702   4.0688853   4.8345228
H   -0.1715875   3.3213194   4.9232588
O   -0.0197486   3.4498509   1.5139262
H   -0.9286201   3.6992068   1.3477169
H    0.0955054   3.5778058   2.4553057
O   -3.0817876  -0.3490601   2.7876352
H   -3.7588649  -1.0163478   2.8978380
H   -2.5063870  -0.4644107   3.5435846
O    0.7009879   0.5343490   0.9310813
H    0.8146852   0.6379562   1.8946809
H   -0.2420979   0.4623946   0.6910871
H    1.1368335   1.2581118   0.4428276
37
   Energy =    -732.9707496      kJ/mol
O   -0.7803769   0.2731130   1.6075378
H    0.1023324   0.3515776   1.2462640
H   -0.7128481   0.6429742   2.4875911
O   -2.0966597  -2.3924685  -1.8556933
H   -1.4785151  -3.0630343  -2.1456763
H   -2.0879369  -2.4553991  -0.9008033
O    1.8761913  -2.3190372  -3.3053891
H    1.2645998  -3.0520944  -3.2387989
H    2.4329700  -2.5385797  -4.0521486
O   -1.8346050  -2.4074705   1.0602069
H   -1.5261749  -1.5328549   1.2963628
H   -2.6299423  -2.5290934   1.5783745
O   -0.0237213  -4.3916184  -2.5121712
H   -0.2058278  -5.2462261  -2.9024713
H    0.1346658  -4.5794585  -1.5872491
O   -3.4558649   3.9089633  -0.2379903
H   -3.0603189   4.6942293  -0.6158157
H   -4.3853292   4.1229199  -0.1594414
O    0.2609658  -4.3247974   0.3792093
H   -0.4190040  -3.7646717   0.7530430
H    0.4374803  -4.9740940   1.0597296
O    1.7944856   0.3944243   0.2847368
H    2.5899141   0.8540608   0.5528396
H    2.0680417  -0.5166114   0.1797028
O    0.8241294   0.2683286  -2.5276845
H    1.2313279  -0.5384481  -2.8425688
H    1.1994718   0.4024232  -1.6576339
O    2.3465474  -2.3290429  -0.3475493
H    1.7326108  -2.9975310  -0.0441408
H    2.3348258  -2.4080887  -1.3012084
O   -2.4916571   1.2314641  -0.5193288
H   -2.7958697   2.1351295  -0.4375069
H   -1.9695094   1.0821378   0.2686527
O   -1.6216014  -0.0350978  -2.4089247
H   -1.8323267  -0.9742998  -2.2486743
H   -1.9940352   0.5359191  -1.7107711
H   -0.6599991   0.1014140  -2.5031116
37
   Energy =    -732.8744612      kJ/mol
O   -0.5977334   3.5643566   0.4297001
H   -0.4690129   4.4790150   0.1793358
H   -1.4607191   3.3399775   0.0821933
O   -3.1235510   2.4674448  -0.5644299
H   -3.7227074   2.8402093  -1.2108891
H   -3.6914642   2.1759411   0.1485578
O   -3.0930729   1.8336026   4.1565881
H   -3.3141269   2.3354046   4.9409230
H   -2.2421864   2.1768075   3.8844597
O   -1.4465947   0.2048578  -1.4146493
H   -2.0268026   0.9396627  -1.2164782
H   -0.6079274   0.4496684  -1.0240650
O   -0.2172699  -1.0624183   1.5671492
H   -0.6652503  -0.8366559   2.3821316
H    0.1910400  -0.2446288   1.2836804
O   -0.5082612   2.4093299   3.1173157
H   -0.4878150   2.8770816   2.2826652
H    0.2878635   2.6894175   3.5685226
O   -2.0075271  -0.8969651   3.8628455
H   -2.3267976  -0.0475503   4.1668390
H   -1.9188013  -1.4188946   4.6600711
O   -3.7207808  -1.3337422   1.5290250
H   -3.1845164  -1.3323251   2.3216597
H   -4.1303318  -0.4689128   1.5152623
O   -0.5686721  -3.5248742   0.2621137
H   -0.1344806  -2.8627386   0.7996130
H    0.1428001  -3.9476543  -0.2184231
O   -4.6529604   1.4838124   1.7169508
H   -5.5823001   1.6516833   1.8718649
H   -4.2301960   1.6889028   2.5506530
O    0.9389540   1.1372366   0.0441648
H    1.8370324   1.2248440  -0.2746319
H    0.6300321   2.0378473   0.1406993
O   -2.3355836  -1.8956715  -0.4374016
H   -2.8884496  -1.6940809   0.3409852
H   -1.9649970  -1.0824533  -0.8292273
H   -1.6323791  -2.5352001  -0.2167385
37
   Energy =    -732.8687773      kJ/mol
O   -1.4815381   0.3485549   3.7489669
H   -2.3104250   0.0127380   4.0895911
H   -1.4746230   0.0820544   2.8298473
O   -1.0634907   3.2006452   2.9383367
H   -1.2526772   2.3401588   3.3119981
H   -0.1345462   3.3417761   3.1199831
O   -1.7806723   2.8428736   0.1857155
H   -1.6414776   3.1174063   1.0918656
H   -2.4985020   3.3946788  -0.1242567
O    1.6514621   0.3746299   1.9530608
H    0.7570352   0.3471933   1.6137985
H    1.5473261   0.3645846   2.9043263
O    1.9557828   3.2124392   3.5206163
H    2.3559238   3.8538711   4.1073902
H    1.8015538   2.4461086   4.0727051
O    3.3105867  -1.1153815   0.1661143
H    2.7680957  -0.8315776   0.9016482
H    3.5878745  -2.0008303   0.4005142
O    1.1565550   0.7985201   4.8257790
H    0.2343682   0.5793880   4.6938553
H    1.4073272   0.3156639   5.6130619
O    0.9982258   2.5126001  -0.5734532
H    0.0805565   2.7123879  -0.3895533
H    0.9858922   1.6160254  -0.9078974
O   -1.0843739   0.0606898   0.8685771
H   -1.4279329   0.9095395   0.5905974
H   -0.6861067  -0.3066015   0.0796972
O    0.8982289  -0.3002583  -1.3894291
H    0.8557474  -0.6061625  -2.2952267
H    1.7210044  -0.6563281  -1.0546067
O    4.6089921   1.4401911   0.8051843
H    4.3315704   0.5706063   0.5175898
H    5.3769037   1.6363024   0.2688043
O    2.7026091   2.9821849   1.1301652
H    2.3934820   2.9835587   2.0557051
H    3.4530262   2.3705309   1.0079392
H    1.9745140   2.7777148   0.5135169
37
   Energy =    -732.7040439      kJ/mol
O   -1.6372348   2.5151482   1.3170919
H   -1.8958760   3.3162419   0.8618942
H   -2.0477442   2.5859322   2.1786736
O   -1.0252091  -1.5988822  -1.3400154
H   -1.2667780  -2.5231651  -1.2834731
H   -0.1825599  -1.5434760  -0.8897670
O    0.7270457   2.3558744  -2.0934487
H    0.9359339   2.1094208  -1.1926282
H    0.4522044   1.5382613  -2.5079635
O    1.1485044   1.7672894   0.7846025
H    1.7695793   2.2823408   1.2992279
H    0.2880998   2.0642094   1.0802268
O   -0.5089949   0.1401367  -3.6159597
H   -0.0622909  -0.3132089  -4.3306516
H   -0.6886472  -0.5452314  -2.9726503
O   -0.9370915   4.5455606  -2.7450096
H   -0.2704766   3.8953487  -2.5243281
H   -0.4801718   5.1789731  -3.2980596
O    1.4310144  -0.9848204  -0.1043690
H    1.4533683  -0.1153188   0.2947783
H    2.2408582  -1.4031842   0.1871375
O   -2.8478464   0.3788051  -0.2983193
H   -2.3594411   0.9760797   0.2678737
H   -2.2040601  -0.2759205  -0.5679950
O   -2.4875949   2.2381570  -3.8235459
H   -1.8198787   1.5538679  -3.8654361
H   -2.0037415   3.0313658  -3.5942928
O   -4.8844730   3.6435659  -0.9164485
H   -4.1526940   4.2224446  -0.7037275
H   -5.5824654   4.2338623  -1.1996588
O   -2.3772962   4.8991683  -0.2611103
H   -2.2343730   5.7815877   0.0805915
H   -1.8701818   4.8712565  -1.0722251
O   -4.0674577   1.6042018  -2.0381102
H   -3.6118253   1.0660385  -1.3635993
H   -4.4637062   2.4044995  -1.6447956
H   -3.4689185   1.8303689  -2.7748495
37
   Energy =    -732.6762505      kJ/mol
O   -4.1617603   0.0982080   0.8790181
H   -3.4486428   0.6309276   1.2304788
H   -4.1497176  -0.6982848   1.4094004
O   -3.1156557  -4.6877688   0.6299283
H   -3.4669387  -5.5779563   0.6257121
H   -2.1661359  -4.8047531   0.6058850
O   -0.3526567  -3.2737370  -2.4272964
H   -0.0178278  -2.3985340  -2.2329755
H   -0.0499023  -3.4540161  -3.3170663
O   -1.5529376   1.2174610   1.8773443
H   -1.2497008   1.4865092   2.7442421
H   -1.1771151   0.3463543   1.7517190
O   -0.2298191  -4.3489017   0.2949637
H   -0.1167738  -4.1426758  -0.6326908
H    0.5156786  -4.9097610   0.5083212
O   -3.6690435  -2.3706097   2.2741785
H   -4.0053803  -2.5722297   3.1471495
H   -3.6503986  -3.2147604   1.8237196
O   -3.1667466  -2.8678165  -1.6970897
H   -3.2605401  -3.4807247  -0.9681194
H   -2.2817538  -3.0217049  -2.0271767
O   -0.9695751  -1.6242712   1.2308070
H   -1.8474940  -1.8059945   1.5655999
H   -0.5950901  -2.4880441   1.0590260
O   -1.8821320   0.8364082  -2.3602646
H   -1.8999449   1.6432543  -1.8459366
H   -1.0684816   0.4046552  -2.1006231
O   -2.0327727   2.9365700  -0.4334796
H   -1.8151965   2.5525590   0.4156655
H   -2.1859215   3.8623682  -0.2456114
O    0.3552503  -0.7064397  -1.2412674
H   -0.0425741  -0.8952403  -0.3915961
H    1.2028287  -0.3167512  -1.0277143
O   -3.7782368  -0.4978830  -1.4929034
H   -3.0635887   0.0550160  -1.8613683
H   -3.5740753  -1.4477824  -1.5834281
H   -3.9658559  -0.2624799  -0.5646954
37
   Energy =    -732.5849369      kJ/mol
O   -3.8855857  -1.7358157  -1.4710598
H   -3.7515833  -0.8781144  -1.0682656
H   -3.4433595  -1.6747296  -2.3175560
O   -3.6427063   0.9111714  -0.2194768
H   -3.7610247   1.0931230   0.7125885
H   -2.7210446   1.1071485  -0.3867608
O   -2.5240854  -2.3279400  -4.0409919
H   -1.7459862  -1.8616690  -4.3459578
H   -2.1797686  -3.0589765  -3.5282710
O    0.4388706  -1.3388756  -1.7752442
H   -0.1177219  -2.0975210  -1.6005643
H    1.2891397  -1.5751852  -1.4050395
O   -2.0182676   1.3540584  -3.8479480
H   -1.3995286   0.7445862  -4.2498895
H   -1.7113710   1.4472319  -2.9462915
O   -4.9550246  -1.1719068  -5.0613093
H   -4.1995644  -1.7139186  -4.8346945
H   -5.6295327  -1.4257058  -4.4316458
O   -0.1208023  -0.7314010  -4.5986932
H    0.3102299  -0.9491209  -3.7724605
H    0.5722493  -0.7978281  -5.2552890
O   -1.4386997  -3.5638030  -1.4474659
H   -1.3783014  -4.4237444  -1.0318891
H   -2.2608302  -3.1976396  -1.1220784
O   -6.6263377  -1.3842583  -2.5905547
H   -5.8687168  -1.6967546  -2.0963807
H   -7.3517146  -1.9300985  -2.2876717
O   -5.6933885   1.4315986  -2.2238595
H   -6.2021021   0.6212977  -2.2020804
H   -5.0958482   1.3594506  -1.4798222
O   -0.9089310   1.1926183  -1.1122393
H   -0.3985173   0.3892601  -1.2119621
H   -0.2795672   1.8380547  -0.7910471
O   -4.4080149   1.1465657  -4.3360150
H   -3.4505695   1.2566363  -4.1831477
H   -4.6111453   0.2594095  -4.6879774
H   -4.9199754   1.3325250  -3.5263847
37
   Energy =    -732.5028502      kJ/mol
O    1.2790625  -0.6025025   0.7074493
H    1.5642132  -1.1945258   0.0117131
H    0.8116744  -1.1653229   1.3244037
O    2.2285021   3.7635588   2.3893553
H    1.7580223   4.0274043   3.1798524
H    2.4662767   2.8498556   2.5457554
O   -1.7339677   2.3694713   2.5383168
H   -1.0131204   2.1759085   3.1372859
H   -1.9238137   3.2961616   2.6834193
O    0.3139153   1.4602820   4.4543047
H   -0.2602001   0.7103471   4.6087079
H    1.0549410   1.0987372   3.9684883
O   -1.7151536   5.3285935   3.2182484
H   -1.0073484   5.1389557   3.8337974
H   -2.3557759   5.8186419   3.7333280
O   -2.1616864  -0.2729232   4.0414940
H   -2.4439699   0.4630508   3.4988066
H   -2.9531184  -0.5463776   4.5048615
O    0.5281074   4.3006110   4.7779662
H    0.4293440   3.3548140   4.8855070
H    0.8690969   4.6031336   5.6194277
O    2.6565967   0.9261816   2.7807405
H    2.3441482   0.3868960   2.0545186
H    3.4872836   0.5256896   3.0365074
O   -0.7759045   5.6274528   0.5367099
H   -1.1384600   5.6969505   1.4196452
H   -0.7988366   6.5219033   0.1971751
O   -0.3113409   1.7378294   0.0589961
H    0.1768242   0.9297695   0.2157931
H   -0.8991086   1.8123583   0.8105450
O   -0.0496931  -1.8729941   2.8630606
H   -0.1070986  -2.7956436   3.1105960
H   -0.8475925  -1.4800393   3.2163230
O    0.9221559   3.8695870   0.2988775
H    0.4681774   3.0187409   0.1500484
H    0.2865010   4.6090816   0.3346036
H    1.4768879   3.8398612   1.1011083
37
   Energy =    -732.3714982      kJ/mol
O    0.9319277  -0.5723297  -0.2899417
H    1.4233423  -1.1766690   0.2660592
H    0.5382111  -1.1300531  -0.9606005
O   -2.0941831   4.1956274   0.0459961
H   -1.9364429   4.7149712   0.8341911
H   -1.6409215   3.3687243   0.2092026
O   -4.5771322   3.0626576  -0.9673610
H   -5.3224234   3.6608576  -1.0178490
H   -3.8581728   3.6027123  -0.6398102
O   -0.9849387   1.4994315   0.1323876
H   -1.8702235   1.1422759   0.1999304
H   -0.4162915   0.7297834   0.1208356
O   -0.6414688   4.4791539  -2.5515074
H    0.1886700   4.1386260  -2.2186988
H   -1.1873938   4.5831397  -1.7724027
O   -0.5041961  -1.6790087  -2.5640176
H   -0.4103780  -2.4695295  -3.0951732
H   -1.4491328  -1.5751978  -2.4537035
O    1.3659819   2.6389374  -1.3948077
H    2.2074956   2.5717122  -0.9440454
H    0.7361144   2.2554624  -0.7848363
O   -3.4841947   1.6376629  -3.2713228
H   -3.9065049   2.1242412  -2.5636881
H   -3.4743452   0.7307609  -2.9659003
O   -3.7798033   0.5519191   0.2746465
H   -4.2028180   1.3654783   0.0007282
H   -4.1867223   0.3413661   1.1148463
O   -3.3322331  -1.0865214  -2.0919473
H   -4.0278593  -1.7249460  -2.2480546
H   -3.5281560  -0.7251841  -1.2277131
O    0.4829616   0.8682296  -3.5894647
H    0.9558754   1.2569731  -2.8538817
H    0.2108612   0.0076050  -3.2714429
O   -1.3015762   2.5385919  -3.9650009
H   -0.6115595   1.8543554  -3.8762139
H   -2.1793356   2.1910312  -3.7181698
H   -1.0782809   3.3362841  -3.4492375
37
   Energy =    -732.3175247      kJ/mol
O   -3.0516716  -0.7389121  -2.2238605
H   -3.8445389  -0.2188591  -2.0944096
H   -2.3737847  -0.2665551  -1.7409531
O   -5.5539209   0.8103231  -2.2536573
H   -5.5862386   1.6912910  -1.8812296
H   -6.3591590   0.3919691  -1.9496461
O    0.9462989  -3.6290903  -4.5811397
H    0.8411811  -3.9528549  -3.6867248
H    1.3429448  -4.3596086  -5.0553405
O    1.1664591  -1.3992091  -1.4708724
H    0.8745088  -2.3099866  -1.5040482
H    1.5185764  -1.2284937  -2.3442114
O   -0.4933003   0.8627597  -3.9337498
H   -0.5789962   0.8893494  -2.9809642
H    0.3288625   0.3977211  -4.0874986
O   -1.9101613  -2.8848747  -4.7756014
H   -0.9950876  -3.1632144  -4.8075128
H   -2.2212036  -3.1816353  -3.9205943
O    1.8143930  -0.8459637  -4.3524872
H    1.6281629  -1.7539567  -4.5906434
H    2.6486868  -0.6525172  -4.7795510
O    0.1769929  -4.1823826  -1.8405509
H   -0.7702411  -4.0694506  -1.7640967
H    0.3927555  -4.8463171  -1.1859605
O   -2.6628021  -3.5838194  -2.0097695
H   -2.8905906  -2.6573057  -1.9353653
H   -3.4517362  -4.0477403  -1.7301060
O   -4.5432966   0.3023053  -4.9276819
H   -5.0076799   0.8205885  -5.5846309
H   -4.9577028   0.5397360  -4.0983777
O   -0.8156854   0.6061988  -1.0206722
H   -0.5915348   1.1834946  -0.2910577
H   -0.1308130  -0.0622198  -1.0164921
O   -2.1953399  -0.4607730  -5.1538369
H   -3.1088490  -0.1542587  -4.9997730
H   -1.5541192   0.0611217  -4.6355246
H   -2.1059994  -1.4150950  -4.9708795
37
   Energy =    -732.2781821      kJ/mol
O   -3.3176823  -4.2846762   0.2666660
H   -3.4273163  -3.3377482   0.1820540
H   -4.1951210  -4.6407885   0.1283308
O   -1.8139732  -3.8138930   2.7714294
H   -2.4021251  -4.1015233   2.0734341
H   -1.8830421  -4.4959165   3.4392054
O   -2.2163750  -0.9180409   2.8972666
H   -2.0673767  -1.8562382   3.0131834
H   -2.6708157  -0.6472619   3.6947713
O   -3.2811950  -1.4509897   0.1896072
H   -2.9853127  -1.1374763   1.0440159
H   -3.0429484  -0.7511332  -0.4180858
O    0.5005662  -3.5409917   0.9443253
H    0.1075795  -3.9562735   0.1768920
H   -0.1541284  -3.6448317   1.6345742
O   -2.4539129   0.5134837  -1.8142004
H   -3.0639602   0.8566276  -2.4668457
H   -2.1026560   1.2917297  -1.3819933
O   -0.9913404  -4.2168444  -1.5182141
H   -1.8248071  -4.3614459  -1.0706931
H   -0.8955624  -4.9732207  -2.0966367
O   -0.2047812   0.4711613   1.3911757
H   -0.8910889   0.1195132   1.9579002
H   -0.6166588   1.2125070   0.9477632
O   -2.9611993   4.5154099   1.1464295
H   -2.6949509   5.1032455   1.8531207
H   -3.7995157   4.8660000   0.8461572
O   -1.2873765   2.6276840  -0.2105821
H   -1.8277280   3.2926633   0.2156504
H   -0.5619006   3.1190340  -0.5954342
O   -0.3543264  -1.4415239  -2.2008137
H   -1.1169832  -0.8634763  -2.1926381
H   -0.7215337  -2.3234959  -2.1448192
O    0.8087239  -1.2712177  -0.0112521
H    0.4320949  -0.5648400   0.5467503
H    0.7427104  -2.1412586   0.4256194
H    0.3930269  -1.2852990  -0.8939658
37
   Energy =    -732.1544629      kJ/mol
O   -2.1845149   3.5533472   2.3207181
H   -1.8228479   3.1725934   1.5206713
H   -3.1308968   3.5553626   2.1785618
O   -4.1359404   0.4458973   4.0447188
H   -3.8793448  -0.0244374   4.8376848
H   -4.1399304  -0.2228540   3.3601700
O   -0.0067512   0.5827586   3.9188299
H    0.2186727   0.3879746   3.0093825
H   -0.0814203  -0.2751829   4.3362172
O   -0.5900789  -2.1385590   4.8775297
H   -0.8384664  -2.4432176   4.0049828
H   -0.0267024  -2.8313125   5.2218418
O   -4.0420777  -1.4827570   1.8405835
H   -4.0183810  -0.7364483   1.2419909
H   -4.8021697  -1.9915966   1.5591696
O   -1.1542427   2.0352413   0.0732663
H   -0.5920174   1.3030658   0.3256012
H   -0.7623955   2.3716555  -0.7324214
O    0.3210384  -0.2670127   1.1046752
H    1.1461403  -0.5739328   0.7293644
H   -0.1814041  -1.0657258   1.2642380
O   -3.8810051   0.9358395   0.3566726
H   -4.3061442   1.5986584   0.9005285
H   -3.0131513   1.2958109   0.1747344
O   -2.6367752  -0.5709676   6.2139835
H   -1.9615577  -1.1895496   5.9359749
H   -2.6807083  -0.6753031   7.1642652
O   -5.0169734   2.7630808   2.4211529
H   -5.8629225   3.1945529   2.5396991
H   -4.9942830   2.0894481   3.1005316
O   -1.3257006  -2.5352672   2.0476552
H   -2.2316889  -2.2417334   1.9534505
H   -1.3052512  -3.3908211   1.6193321
O   -2.0752275   1.8957887   4.1685188
H   -2.1161951   2.5651981   3.4597181
H   -2.8628450   1.3198228   4.1581483
H   -1.2530039   1.3730033   4.1153271
37
   Energy =    -732.1479870      kJ/mol
O    0.1449048  -5.8390393  -0.0451521
H    0.3898837  -6.7583235  -0.1488490
H    0.9238623  -5.3518095  -0.3128903
O   -3.0553876  -2.3946955  -0.3238572
H   -2.7564484  -3.1741643  -0.7917406
H   -2.9030096  -1.6747929  -0.9357170
O   -2.1643026  -0.3788206  -2.3498834
H   -2.6936535   0.2662500  -2.8184161
H   -1.9578690  -1.0426244  -3.0076075
O   -1.9973211  -4.7558944  -1.7756473
H   -1.3420296  -5.1637311  -1.2098615
H   -2.6726333  -5.4256569  -1.8815854
O   -1.8467887  -2.1352137   2.2562497
H   -1.5614911  -3.0207477   2.4804956
H   -2.3441007  -2.2417702   1.4455847
O    2.4276314  -4.1407205  -0.7319156
H    3.3236146  -4.4109613  -0.9320038
H    2.2103671  -3.5067140  -1.4150578
O   -0.3800381  -4.6705994   2.6305136
H   -0.3349157  -5.2024369   1.8361811
H   -0.5059158  -5.3044112   3.3364093
O    0.2809003  -0.3433837  -0.7387056
H    0.7934674  -0.8813776  -1.3417717
H   -0.5578191  -0.2188382  -1.1824279
O   -1.1281218  -2.7817426  -3.7294037
H   -1.3423541  -3.0722902  -4.6157094
H   -1.4398663  -3.4879772  -3.1638072
O    1.5422761  -2.1850368  -2.6938189
H    2.1022565  -1.8070554  -3.3716120
H    0.7332770  -2.4133973  -3.1512281
O    1.9044516  -2.9336943   1.8892822
H    1.3158165  -3.5870845   2.2666959
H    2.1806827  -3.3132955   1.0553454
O    0.2910833  -1.0502366   1.6107489
H    0.2738456  -0.7216149   0.6921106
H   -0.5810912  -1.3948875   1.8804024
H    0.9904803  -1.7192837   1.7348675
37
   Energy =    -732.0546189      kJ/mol
O   -1.0697187   5.5151100   0.7725740
H   -0.3818233   5.8401727   0.1920695
H   -1.7233119   6.2140560   0.7844747
O   -0.2966148   1.4246801   3.1438934
H   -0.3136656   1.7064672   4.0583094
H    0.6169427   1.5281553   2.8782682
O   -0.2621381  -1.2677537   1.9671371
H   -0.4224735  -0.4404457   2.4206847
H   -1.0400266  -1.7949627   2.1482212
O    2.3588454   1.3920763   2.0978457
H    2.8106782   1.7299634   1.3248447
H    2.5800882   0.4611954   2.1169180
O   -1.6024145   2.7184130   0.8965328
H   -1.4780628   3.6658676   0.9486626
H   -1.2215536   2.3817837   1.7073823
O    3.7719286   2.0517232  -0.5052006
H    3.7369910   1.1163057  -0.7042605
H    4.7001575   2.2757482  -0.5688809
O    1.2330530   6.2448929  -0.9723249
H    1.0601812   6.7411091  -1.7721600
H    1.8792050   6.7694162  -0.4998695
O    0.3686815  -0.3610408  -0.7445276
H    0.1290647  -0.6995212   0.1179492
H    1.3088413  -0.5257942  -0.8138611
O    2.6431000  -1.5752240   1.9729989
H    3.0248646  -2.1431069   2.6420402
H    1.6980463  -1.6594593   2.0980157
O    3.2949728  -0.8135563  -0.7367588
H    3.6975135  -1.4806783  -1.2924210
H    3.2589224  -1.2146691   0.1313772
O    1.4819760   3.3976118  -1.5925157
H    1.4831893   4.3221269  -1.3452879
H    2.3078691   3.0567928  -1.2495954
O   -0.4295976   1.9338897  -1.1178288
H    0.3124966   2.5289361  -1.3355480
H   -0.1230455   1.0159719  -0.9927757
H   -0.9224182   2.2523965  -0.3381706
37
   Energy =    -732.0266524      kJ/mol
O    1.2042541   3.1632342   0.1293101
H    1.3583770   3.4640938   1.0246206
H    1.9874529   2.6600086  -0.0925342
O    2.8855082  -0.0163116   1.9581447
H    3.1693350   0.4187150   1.1543752
H    2.7548039  -0.9293928   1.7030950
O    0.3484205   1.1359277   2.6516262
H    0.5621208   2.0366151   2.8944133
H    1.1915022   0.7410533   2.4299538
O   -1.8143127  -0.5225410   3.3113069
H   -1.0183005   0.0081139   3.2863806
H   -1.9891260  -0.6486411   4.2437180
O    2.5622508  -1.2669095  -1.4466414
H    2.6244318  -1.8996550  -0.7313667
H    2.7719474  -1.7718093  -2.2321061
O    2.2198181  -2.7579832   1.0223089
H    2.6379548  -3.5064769   1.4474796
H    1.3032662  -2.8100938   1.2926207
O    1.2505394   3.9489563   2.9432477
H    0.6504161   4.6709233   3.1289005
H    2.0153910   4.1264106   3.4903887
O    3.3896301   1.4103842  -0.6236709
H    4.2137197   1.6983847  -1.0158231
H    3.1847168   0.5900866  -1.0719718
O   -0.1978762  -0.5910040  -0.6599945
H   -0.3705222  -1.2427625   0.0191634
H    0.6819949  -0.7990842  -0.9736516
O   -0.6610118  -2.5287548   1.4751623
H   -1.0792250  -1.9606679   2.1218665
H   -1.2885453  -3.2381294   1.3379013
O   -2.5658215   1.7917287   1.5947163
H   -3.5008370   1.8290454   1.3942052
H   -2.4780305   1.0480058   2.1905520
O   -0.8000508   1.7319793  -0.1635744
H   -1.4573922   1.7769374   0.5561940
H   -0.0237896   2.2907258   0.0298335
H   -0.5367720   0.8102836  -0.3461857
37
   Energy =    -731.9086220      kJ/mol
O   -1.2196080  -3.1023740   4.3651784
H   -2.0045489  -3.6476526   4.4140704
H   -0.4975079  -3.7056650   4.5397139
O   -0.3721522  -0.5920972   5.5755961
H   -0.7096877  -0.4012175   6.4505166
H   -0.8211789  -1.3962671   5.3157169
O   -0.0863602   1.0374256   3.2018429
H   -0.2221149   0.6780388   4.0783491
H   -0.6816576   1.7852525   3.1546486
O    2.0392383  -3.6890651   2.1190447
H    1.4467447  -2.9478782   1.9947688
H    2.9043070  -3.3437659   1.8993273
O    2.3256485  -1.6804754   5.0500684
H    2.1034603  -2.6104281   5.0091829
H    1.5056644  -1.2484599   5.2884796
O    4.0415426  -1.6145934  -0.7153114
H    3.1088349  -1.4091281  -0.7760704
H    4.3579069  -1.5611374  -1.6169251
O    1.3350103  -4.4573195   4.7862553
H    1.6469703  -4.4088521   3.8828267
H    1.6535957  -5.3016473   5.1047911
O    2.4055005   0.7511848   1.7976837
H    2.1124675   0.3542470   0.9776694
H    1.5971620   0.9961494   2.2476087
O   -0.1159611  -1.6781871   1.9850602
H   -0.1375545  -0.7971119   2.3580100
H   -0.5996252  -2.2156723   2.6119812
O    1.2592271  -0.8396286  -0.4416834
H    0.6885445  -0.6399079  -1.1834949
H    0.6816973  -1.2511333   0.2009475
O    4.7365693  -2.4522965   1.8439536
H    4.6681948  -2.1964822   0.9243150
H    5.6104204  -2.8345864   1.9219913
O    3.7138613  -0.7123066   3.2831024
H    3.1887543  -0.1193879   2.7131061
H    3.1624420  -1.1126594   3.9815578
H    4.1716827  -1.3953626   2.7577267
37
   Energy =    -731.6964139      kJ/mol
O   -4.2192205   0.4475391  -0.2876974
H   -3.3940397   0.9311355  -0.3202923
H   -4.8122876   1.0182466   0.2005808
O   -5.6101153   2.1934448   1.7404640
H   -6.0778846   3.0273824   1.7005758
H   -4.7370526   2.4233683   2.0578722
O   -4.1137506  -1.4903556  -2.3763240
H   -4.6581191  -1.3239871  -3.1456326
H   -4.2608207  -0.7327939  -1.8103541
O   -6.3369604  -0.5123853   2.1832189
H   -6.2221336   0.4371060   2.1495702
H   -7.0426992  -0.6461355   2.8155914
O   -2.2031589  -5.0906849  -0.7655922
H   -1.6968950  -5.5110960  -0.0707522
H   -2.3413936  -5.7817537  -1.4130227
O   -0.2732343  -0.5649038   0.2104490
H    0.6641204  -0.7359472   0.2996762
H   -0.5742018  -1.2082171  -0.4309697
O   -1.6510746   1.9224566  -0.2576077
H   -1.0689591   1.1632122  -0.2343503
H   -1.3344201   2.4446925  -0.9943918
O   -2.2471750  -0.5137592   2.3495609
H   -2.4073595   0.4249701   2.4443209
H   -1.5642162  -0.5740997   1.6818951
O   -1.3472532  -2.3662840  -1.7212406
H   -1.5082524  -3.2768481  -1.4746568
H   -2.1908824  -2.0536092  -2.0473933
O   -2.7637787   2.4371488   2.3579009
H   -2.3046847   2.4960747   1.5202782
H   -2.2940037   3.0420604   2.9316995
O   -4.3698243  -3.2261966  -0.0512679
H   -3.7093936  -3.8990800  -0.2153122
H   -4.3755338  -2.6966758  -0.8484043
O   -4.2816408  -1.8641160   1.9929507
H   -5.0912043  -1.3252418   2.0729946
H   -4.2779590  -2.3772693   1.1629833
H   -3.4799581  -1.3135763   2.0729297
37
   Energy =    -731.5719233      kJ/mol
O   -2.1568094  -1.0040902  -2.9983557
H   -2.1391499  -0.8891923  -3.9482703
H   -1.2349617  -1.0478327  -2.7451074
O   -1.8688687  -3.6399870   0.3007875
H   -1.9923468  -2.8545960   0.8334839
H   -0.9645250  -3.9039515   0.4691220
O    1.5447719  -4.4041528  -2.0679986
H    1.4925462  -4.4874479  -1.1160607
H    2.4140936  -4.7368832  -2.2903080
O   -2.0475858  -1.0575641   1.6956525
H   -2.5097663  -0.8753974   2.5136107
H   -2.6457355  -0.7590532   1.0108464
O    1.0313085  -4.1304280   0.7872533
H    1.1245229  -3.2058306   1.0159061
H    1.3775679  -4.6008212   1.5453337
O   -1.0025841  -3.5017677  -5.9187932
H   -1.0844775  -3.9208638  -6.7752412
H   -1.4012351  -2.6395279  -6.0348582
O    0.7528185  -1.2461120   1.0174621
H   -0.1336407  -1.0378016   1.3118225
H    1.2899773  -0.5254938   1.3461277
O   -2.1520040  -0.7487499  -5.9050209
H   -3.0131219  -0.6264543  -6.3042339
H   -1.5945530  -0.1000702  -6.3343394
O   -0.9799462  -4.8254488  -3.3908231
H   -0.0881466  -4.7838056  -3.0461340
H   -0.9134144  -4.4592237  -4.2724716
O    0.3027519  -1.7029585  -1.8702161
H    0.4811109  -1.4913957  -0.9540936
H    0.7911153  -2.5104876  -2.0291160
O   -3.6870914  -0.5461933  -0.5933818
H   -3.2632446  -0.5145515  -1.4508222
H   -4.5369398  -0.1281301  -0.7306116
O   -2.4559525  -3.3531069  -2.0758597
H   -2.3849364  -2.4357923  -2.4009385
H   -1.8998874  -3.9592917  -2.6007571
H   -2.2427263  -3.4098888  -1.1253357
37
   Energy =    -731.4702996      kJ/mol
O    3.8452545   2.4802038  -1.3127194
H    4.5347185   2.3006444  -1.9516630
H    4.3145514   2.7450448  -0.5218522
O    0.8303987   4.1712569   3.2692721
H    0.0487495   3.9008435   2.7878654
H    0.5195636   4.3320313   4.1599934
O   -3.8439930   4.6911825   2.1776071
H   -4.6383374   4.3367762   2.5766866
H   -4.0796576   5.5842158   1.9269978
O   -1.4217184   3.2425122   1.6817965
H   -2.2411463   3.7251057   1.7890002
H   -1.2278710   3.3042254   0.7466677
O   -0.8422448   0.5704604   2.4657867
H   -1.2052907   1.4178591   2.2089514
H   -1.5690567  -0.0432507   2.3611239
O    1.3683817   1.0462882  -0.8572245
H    0.7010816   1.7112459  -1.0257270
H    2.1935717   1.4698178  -1.0928837
O   -0.5742411   3.2708665  -1.0937738
H   -1.0807678   3.4826427  -1.8776315
H    0.1724185   3.8688164  -1.1221726
O    1.8797458   4.7257612  -1.0093974
H    2.5785292   4.1060906  -1.2181110
H    2.1396428   5.1064070  -0.1706998
O    2.7732271   5.6510028   1.6754440
H    2.8049404   6.5872417   1.8711538
H    2.0838512   5.3103371   2.2451448
O    2.7615442   2.0395663   2.7734199
H    3.4778724   2.4781842   2.3147920
H    2.1699061   2.7478446   3.0267132
O    4.7606162   3.5784623   1.2357315
H    5.6469258   3.7683355   1.5427407
H    4.2799666   4.3947846   1.3715445
O    1.4259538   0.3935759   1.5167995
H    1.4249236   0.6126220   0.5659034
H    1.9959274   1.0046064   2.0207413
H    0.5194231   0.3755983   1.8774441
37
   Energy =    -731.3521020      kJ/mol
O    2.6258303   2.7476489  -0.0106377
H    2.4215588   3.6054788  -0.3824606
H    2.0212454   2.1474107  -0.4465763
O    0.9522758   0.5345698  -0.8633616
H    0.2552551   0.3058311  -0.2487951
H    0.6137532   0.2705920  -1.7186800
O   -1.0438151  -0.1181817   1.1751792
H   -1.1909636   0.6113753   1.7767979
H   -1.9186765  -0.4639268   0.9993125
O    1.9275682   1.5433820   2.5880966
H    2.1337113   2.0373529   1.7947814
H    1.0006245   1.7207574   2.7467298
O    3.2902583  -0.8148760   0.2676262
H    2.5285539  -0.4258883  -0.1617295
H    3.9450441  -0.1169618   0.2723720
O    2.1742450   1.5119496   5.5321706
H    2.3841642   1.5814580   4.6010670
H    3.0184982   1.5954440   5.9750208
O    5.0636764   1.4987590   0.9025356
H    5.8635628   1.7891369   0.4646844
H    4.3830689   2.0842892   0.5712064
O    0.6083190  -1.3613980   3.3574676
H    0.2784081  -0.9113730   4.1349556
H    0.0466836  -1.0539025   2.6462269
O   -0.9385103   1.8967489   3.2270050
H   -1.3677369   2.7370785   3.3865731
H   -0.8814264   1.4889811   4.0909020
O   -0.3794017   0.2826289   5.5729644
H   -0.7350576   0.0365984   6.4266793
H    0.4778870   0.6595081   5.7701177
O    4.6549987   0.5462306   3.6339817
H    4.8829769   0.9777596   2.8107807
H    5.4895713   0.2261725   3.9758920
O    2.9922056  -1.1500299   2.7181246
H    3.5351296  -0.4871216   3.1849992
H    2.0644520  -1.1242638   3.0194465
H    3.0538193  -1.0408035   1.7504165
37
   Energy =    -731.2446700      kJ/mol
O   -1.5816938  -0.4450670   3.4283861
H   -1.7809036  -1.2118434   3.9652481
H   -1.6167026  -0.7673481   2.5279637
O   -3.2089945   1.9984893   3.2760677
H   -2.8070728   1.1429024   3.4253370
H   -3.7091299   2.1707018   4.0736006
O   -3.6124809   2.7724103   0.5281857
H   -3.6217706   2.5552329   1.4601723
H   -4.2483586   3.4823038   0.4412261
O    0.6993877   0.7595840   0.4089986
H    0.9582986   0.8724568   1.3233706
H   -0.0097882   0.1176616   0.4382624
O   -0.7500204   3.3159870   2.3483157
H   -1.5842415   2.9924640   2.6878141
H   -0.0982095   2.7061032   2.6933312
O    1.6131613   1.6897878  -2.0910422
H    2.2354442   1.1375269  -2.5639303
H    1.4741394   1.2365280  -1.2597301
O    0.9250225   1.1248096   3.3420810
H    0.2348647   0.5100867   3.5903736
H    1.5895639   1.0270880   4.0237602
O   -1.2794199   2.3559172  -1.9206419
H   -0.4439160   1.9496631  -2.1502985
H   -1.8653869   1.6187845  -1.7499686
O   -1.5513595  -1.1430485   0.6018010
H   -2.1976296  -0.7213233   0.0358204
H   -1.4493454  -2.0214551   0.2359510
O   -3.3283822   0.4028822  -1.0736711
H   -3.5976329   1.1623284  -0.5573411
H   -4.0939337   0.1929218  -1.6081791
O    1.7574236   4.1914861  -0.6043046
H    1.9139177   3.4606313  -1.2019768
H    2.1489104   4.9470837  -1.0420963
O   -0.6492178   3.8823032  -0.0508597
H   -0.7549722   3.5835508   0.8720426
H    0.2830335   4.0887421  -0.2520465
H   -1.0110815   3.2288124  -0.6787053
