37
   Energy =     -752.0735601706  kJ/mol
O    0.1430692   1.5413199   1.9849170
H    0.1168594   2.4499376   1.6856211
H   -0.0086096   1.5949772   2.9282970
O    1.4193912  -1.5916851  -0.9757869
H    1.7793202  -0.9398328  -0.3746288
H    1.6870904  -1.2910557  -1.8440095
O    1.5437050   2.0980742  -3.5733809
H    1.8181883   2.3364597  -2.6881225
H    2.0945443   2.6304938  -4.1469283
O    2.3597420   0.4999716   0.6741896
H    3.1363404   0.3162350   1.2023819
H    1.6953642   0.7669338   1.3091577
O    1.5195673  -0.6686266  -3.6769400
H    1.7086994   0.2667126  -3.7491957
H    2.1029920  -1.0812672  -4.3134891
O   -2.0547322   2.9380472  -1.1056859
H   -1.8050604   2.7807767  -2.0160601
H   -2.9161920   3.3511686  -1.1610848
O    2.2238207   2.7207039  -1.1047292
H    1.5532495   3.2078855  -0.6263573
H    2.4233999   1.9722526  -0.5427326
O    0.0592031   3.8122548   0.4314423
H   -0.7297470   3.7159296  -0.1015966
H    0.0684373   4.7359268   0.6816343
O   -1.3314225  -0.6496885  -3.6242751
H   -0.4239095  -0.7764790  -3.9003107
H   -1.4645711   0.2971265  -3.6650701
O   -1.1827234   2.2175848  -3.6232005
H   -1.5163694   2.6650945  -4.4005465
H   -0.2317356   2.3043210  -3.6860524
O   -1.9313152   0.4894106   0.3372919
H   -1.2763482   0.7350994   0.9903665
H   -2.0776945   1.2887202  -0.1682064
O   -1.1013578  -1.3803287  -1.1894981
H   -1.2853460  -1.1644571  -2.1231648
H   -0.1505664  -1.5450619  -1.0444314
H   -1.4358305  -0.6848856  -0.5922774
37
   Energy =     -750.6155726469  kJ/mol
O   -0.3477234  -2.2183228   0.4562416
H    0.0991055  -2.5150464   1.2488009
H    0.1665261  -2.5873324  -0.2615541
O   -3.5236319  -3.7596036  -2.3664128
H   -3.3394842  -3.6139213  -1.4386641
H   -3.9691856  -4.6061556  -2.3925459
O   -1.2002184  -3.3417088  -3.6848609
H   -2.0150257  -3.6073388  -3.2589724
H   -1.1357608  -3.9078058  -4.4537761
O   -3.0563904  -3.0336454   0.1177911
H   -3.5521574  -2.2294907   0.2707665
H   -2.1492868  -2.7964126   0.3094547
O   -5.0802156  -1.4211362  -2.6439716
H   -5.2258777  -1.2767034  -1.7092133
H   -4.6436211  -2.2714891  -2.6901934
O   -0.4790212   0.5357166  -0.2486340
H    0.0782837   0.4583180  -1.0227606
H   -0.4503412  -0.3313739   0.1553249
O   -4.6628417  -0.6817909   0.0952710
H   -4.1498782   0.1221049   0.0148272
H   -5.2842621  -0.5003691   0.8000930
O   -1.3343864  -0.5629721  -4.1826438
H   -0.5321716  -0.3059936  -3.7284801
H   -1.3487303  -1.5179756  -4.1225291
O    0.8920997  -2.9200173  -1.9574503
H    0.2162547  -3.2323881  -2.5587068
H    1.5897525  -3.5720070  -2.0210210
O    0.9628589  -0.2094489  -2.5863457
H    1.2142664  -1.1171808  -2.4170285
H    1.7650491   0.2070325  -2.9008060
O   -2.9044832   1.3357106  -0.7773832
H   -2.9401792   2.2760718  -0.6033204
H   -2.0068952   1.0852716  -0.5595128
O   -3.4246296   0.4169749  -3.1478536
H   -3.2241479   0.8691528  -2.3067068
H   -2.6168329   0.0509667  -3.5549017
H   -4.1041734  -0.2727038  -3.0264075
37
   Energy =     -749.9869353211  kJ/mol
O   -1.1771380   1.4680013   0.6068261
H   -1.3143906   2.3925081   0.4011563
H   -0.3106286   1.2694362   0.2524470
O   -2.8281533  -0.2103572  -0.5823521
H   -3.3447617  -0.7089083   0.0504305
H   -2.3078641   0.3893174  -0.0479918
O   -0.7639391  -1.2370328  -2.0390279
H   -1.5587823  -1.0806379  -1.5295025
H   -0.7548043  -2.1827690  -2.1851468
O   -1.6075920   4.1671546  -0.1889376
H   -1.5378072   4.8238345   0.5037043
H   -2.4919802   4.2787543  -0.5371534
O   -4.3196946   1.3706841  -2.3207692
H   -4.3519387   2.2303573  -1.9015156
H   -3.8634998   0.8133603  -1.6905885
O   -0.2215224   4.3961950  -2.6645779
H   -0.5127447   4.3786205  -1.7531329
H    0.3511553   3.6340304  -2.7482236
O   -3.9567473   4.1825067  -1.7142083
H   -4.7172760   4.7436560  -1.5640120
H   -3.6091972   4.4702399  -2.5581691
O   -0.7474744   0.5206941  -4.2493375
H   -0.0089168   1.0565923  -3.9608987
H   -0.8099523  -0.1742257  -3.5943305
O    1.0978361   0.3959735  -0.8110480
H    0.6145722  -0.3544762  -1.1562040
H    1.8134506   0.0092376  -0.3068829
O    1.2882358   2.0229351  -3.0274185
H    2.1546046   2.1189654  -3.4224306
H    1.4412127   1.5070634  -2.2360111
O   -2.4182160   4.3743965  -4.0531801
H   -2.3940533   4.9808695  -4.7930841
H   -1.5497744   4.4442511  -3.6572245
O   -2.8941663   1.8393739  -4.3519555
H   -3.4859364   1.6017741  -3.6133486
H   -2.7204320   2.7993674  -4.3723107
H   -2.0629682   1.3293025  -4.3184522
37
   Energy =     -749.8593675058  kJ/mol
O   -2.3359524  -1.3801127   1.7488824
H   -3.1818969  -0.9615165   1.5907485
H   -2.4391451  -2.2671627   1.4048695
O   -2.4505517   0.2723484  -2.8916108
H   -1.6513500  -0.2045470  -2.6686787
H   -2.5859840   0.8703572  -2.1568354
O   -2.5544934  -3.9892943   0.5938962
H   -2.2392253  -4.6665755   1.1920161
H   -1.9365200  -4.0077136  -0.1365974
O   -1.0893931  -3.7155159  -1.7423231
H   -0.4110291  -4.3262278  -2.0299070
H   -0.6687418  -2.8565685  -1.7756851
O   -3.5479637  -3.7302492  -3.2048271
H   -2.6542527  -3.7428426  -2.8628134
H   -4.0818434  -4.0849637  -2.4941926
O   -4.5368200   0.2123320   0.8798618
H   -4.0058435   0.8979930   0.4751592
H   -5.1055027   0.6790816   1.4919044
O   -4.9940646  -4.0467830  -0.7565863
H   -5.6191742  -4.7368273  -0.5353893
H   -4.2719049  -4.1708988  -0.1410118
O   -5.8392751  -1.3330066  -1.0870571
H   -5.4686355  -0.7693448  -0.4082619
H   -5.6810642  -2.2229571  -0.7727185
O   -0.1820143  -1.1038124  -1.8400803
H   -0.1411074  -0.6916523  -0.9773509
H    0.6585235  -0.8936410  -2.2464980
O   -2.5980344   1.7151408  -0.4470235
H   -1.7933248   1.4069140  -0.0307424
H   -2.5109129   2.6680587  -0.4614681
O   -0.5682927   0.1495655   0.5500927
H    0.1294700   0.4101824   1.1509731
H   -1.1190679  -0.4409778   1.0636652
O   -4.4134719  -1.3288389  -3.1888253
H   -5.0265308  -1.2666559  -2.4322027
H   -3.6709352  -0.7025939  -3.0958630
H   -4.0934551  -2.2424507  -3.3116597
37
   Energy =     -749.8593674972  kJ/mol
O   -2.6651716   1.2592301   0.3167962
H   -3.5042426   0.8221710   0.4609848
H   -2.3110867   1.3947194   1.1954985
O   -0.6069445   0.2399644  -1.1521806
H   -0.8947545  -0.3466542  -1.8513911
H   -1.4038503   0.4352100  -0.6595635
O    1.5236904  -0.4418922   0.4755030
H    1.7991884  -1.3452522   0.3209301
H    0.7684969  -0.3196371  -0.0994645
O   -1.5182002   1.8943838   2.5933438
H   -0.6693448   1.4907578   2.7732931
H   -1.3300687   2.8305487   2.5296795
O    0.0870809   2.8885792  -1.9577643
H   -0.0776750   1.9594595  -1.7982542
H   -0.6828874   3.3330556  -1.6035881
O   -1.1072548   4.6061976   1.8109851
H   -1.5799773   4.5399305   0.9815314
H   -1.5215289   5.3395435   2.2653328
O   -2.2392360   3.8131079  -0.6113230
H   -2.9187861   4.2655104  -1.1107174
H   -2.6328668   2.9728461  -0.3770879
O    3.4873314   1.5977254   0.0658951
H    2.8951861   0.8459224   0.0686070
H    3.5595492   1.8495906   0.9863296
O    1.0228704   0.6358592   2.9789058
H    1.1781238   0.1081424   2.1957949
H    0.9963561   0.0011027   3.6946099
O    2.9423841   2.6363525   2.6754105
H    3.5664814   2.7782753   3.3868961
H    2.3456769   1.9669534   3.0096210
O    1.6675155   4.8362943   1.3627261
H    2.0204094   4.2146562   1.9990304
H    0.7248472   4.8394076   1.5277052
O    2.2342579   3.6433661  -0.8066257
H    2.7825482   2.8725327  -0.5670861
H    1.4192730   3.3691155  -1.2678976
H    2.0319201   4.1911676  -0.0248593
37
   Energy =     -749.8355944503  kJ/mol
O    0.8835504  -1.2681268   2.8623947
H    0.7600150  -2.0049566   3.4604516
H    1.4177626  -0.6458016   3.3555275
O    1.2146123   0.7455494  -0.8986475
H    1.5485851  -0.0469686  -0.4788516
H    1.8679425   1.4159596  -0.6997478
O    1.7523555   4.3356326   1.5416875
H    2.3473570   3.8003710   1.0169785
H    2.0568093   5.2331543   1.4089699
O    2.4087426  -1.3265849   0.6100713
H    2.5544176  -2.1794576   0.2011236
H    1.8508592  -1.5144395   1.3646096
O    3.2358689   2.5544213   0.0220925
H    3.8385287   2.8672315  -0.6522977
H    3.7510319   1.9310233   0.5337891
O   -1.3837440   2.6732196   3.4980651
H   -0.5416374   2.8744251   3.9057709
H   -2.0342578   2.9345442   4.1495193
O    4.2164500   0.5106181   1.5677530
H    5.1325718   0.2536653   1.6704537
H    3.7894790  -0.2640489   1.2024611
O    2.4789223   0.5948827   3.8775558
H    2.1107020   1.4740187   3.9634918
H    3.1849462   0.6918440   3.2388227
O   -0.9854026   3.7922502   0.8978259
H   -0.0718606   4.0655623   0.9790220
H   -1.2720024   3.6424812   1.7985373
O    1.3064806   3.2007474   4.0326090
H    1.6410765   3.7099149   4.7706100
H    1.5570985   3.7058503   3.2593607
O   -1.4759288   0.1124284   2.2090586
H   -0.7147738  -0.4101153   2.4609365
H   -1.4889847   0.8351522   2.8362356
O   -1.0654626   1.3841328   0.0519007
H   -1.0888551   2.3334536   0.2764636
H   -0.2059307   1.1325508  -0.3355229
H   -1.2806082   0.8311719   0.8265828
37
   Energy =     -749.6584764035  kJ/mol
O    0.7183682   2.5976347  -0.3400689
H    1.4846991   2.8768406  -0.8407008
H    0.6126121   3.2706351   0.3320452
O   -1.7585611   2.5503957   5.3302174
H   -2.1172038   2.9531184   6.1208128
H   -2.4397618   2.6715389   4.6690509
O    1.0285085   0.6046478   3.3456895
H    1.0290549   1.5271568   3.6003033
H    0.3276210   0.2125166   3.8661135
O   -1.2593357  -0.0986273   4.8692692
H   -1.1595148  -0.6945933   5.6113687
H   -1.4540742   0.7496251   5.2672592
O   -3.5245775   2.5693827   3.3771495
H   -3.3104757   3.0465289   2.5756864
H   -3.5976058   1.6561666   3.1004646
O   -1.9833091   2.1645269  -0.9559800
H   -1.0499572   2.3634632  -1.0276035
H   -2.2996336   2.1692090  -1.8591788
O   -1.7848925  -0.3545241   0.4501778
H   -2.2966030  -0.3710595   1.2587137
H   -2.1144939   0.4068311  -0.0268468
O   -2.7141571   3.9846451   1.0427003
H   -3.2879720   4.7065136   0.7867831
H   -2.6467986   3.4417246   0.2574924
O    0.5890836   3.2613306   4.1112291
H    1.2036077   3.7576196   4.6515147
H   -0.1945771   3.1779512   4.6541611
O    0.0743830   4.2869920   1.5225911
H   -0.8782390   4.3586557   1.4657866
H    0.2411798   4.0153229   2.4249359
O   -3.1864255  -0.2322321   2.8681446
H   -3.8862835  -0.8738461   2.9880673
H   -2.5957488  -0.3806772   3.6063291
O    0.6176563   0.3080047   0.8766570
H    0.7812305   0.4215069   1.8319299
H   -0.2821039  -0.0302782   0.7087824
H    0.7818208   1.1365096   0.3879697
37
   Energy =     -747.1146569947  kJ/mol
O   -1.3691560  -4.1756559   1.7581322
H   -1.5292244  -3.2363964   1.6685727
H   -1.9583380  -4.4536919   2.4591399
O   -2.9047578  -3.4715455  -2.4950778
H   -2.8237374  -2.5904180  -2.1305214
H   -3.8011100  -3.5120254  -2.8278921
O    2.3362836  -1.6760202  -1.2513109
H    1.7232794  -1.3907806  -1.9285963
H    3.1710052  -1.2801422  -1.5010543
O   -2.0757776  -1.0048768  -1.4379272
H   -1.8668206  -1.1060070  -0.5095087
H   -2.6231921  -0.2208554  -1.4766446
O   -0.4577987  -3.7500245  -3.9743705
H   -1.3841873  -3.6637799  -3.7502782
H   -0.0841000  -2.8895154  -3.7853608
O    2.1808413  -4.4695053  -0.8279425
H    2.3200672  -3.5462831  -1.0380095
H    1.9816697  -4.4752047   0.1080861
O    0.2350151  -1.1436610  -3.0065749
H    0.2767095  -0.4335032  -3.6467223
H   -0.5419059  -0.9491758  -2.4827232
O    1.2097635  -1.3689742   1.3313408
H    1.6484866  -1.3097777   0.4828898
H    1.4628067  -2.2263469   1.6730020
O    1.4287378  -4.1528047   1.8736806
H    1.8769983  -4.6251505   2.5749674
H    0.5013261  -4.3466955   2.0084589
O   -1.8583858  -5.4601637  -0.7212275
H   -1.7220013  -5.0643522   0.1393443
H   -2.3991471  -4.8273368  -1.1934125
O   -1.3957129  -1.4616950   1.1706638
H   -1.7600365  -0.8480855   1.8083180
H   -0.4486162  -1.3402988   1.2348670
O    0.2456209  -5.4151903  -2.1642225
H   -0.5369343  -5.5377574  -1.5943363
H    0.0416711  -4.8436785  -2.9283980
H    1.0038204  -5.0702840  -1.6559323
37
   Energy =     -747.0910626876  kJ/mol
O   -4.9921452   1.4903657  -2.6139616
H   -5.3392199   1.4427352  -3.5045354
H   -4.0565340   1.3142951  -2.7113374
O   -5.4898655   1.1214948   1.3154457
H   -4.7328773   0.7215730   0.8877979
H   -5.7792266   1.7999675   0.7056948
O   -1.7312824   2.5476647  -0.4178333
H   -1.1100136   2.6208279   0.3064067
H   -2.2819486   3.3266032  -0.3411988
O   -2.2702393   0.8382813  -2.4787224
H   -1.7674659   1.5362046  -2.0592309
H   -1.7389283   0.5788152  -3.2312097
O   -3.5560752   4.5711805   0.1234628
H   -3.5262529   5.4668972  -0.2121761
H   -4.3967921   4.2291311  -0.1799323
O   -1.5466038  -0.1800635   2.4879878
H   -2.0400955  -0.2384092   1.6701168
H   -0.9480600  -0.9262931   2.4608237
O   -5.7738013   3.1535017  -0.6381656
H   -6.6286669   3.5443802  -0.8178047
H   -5.5663287   2.6563027  -1.4291141
O   -3.0487628   0.2550030   0.2685435
H   -3.0673949  -0.2810656  -0.5240059
H   -2.6381494   1.0747354  -0.0058408
O   -2.9971718   3.9547568   2.8322430
H   -3.2279120   4.2939545   1.9676303
H   -2.1480369   3.5320023   2.7053578
O   -0.6492489   2.4743844   2.1939401
H    0.1872535   2.7076175   2.5960808
H   -0.7794724   1.5553389   2.4268529
O   -3.2288647   0.2989638   4.6506545
H   -3.6675639  -0.4542576   5.0456884
H   -2.6675920  -0.0782312   3.9734927
O   -4.6201182   2.1149168   3.4618649
H   -4.1582275   1.4304460   3.9818094
H   -4.0296594   2.8649356   3.2593413
H   -5.0090886   1.7404204   2.6490672
37
   Energy =     -746.9127270159  kJ/mol
O    1.7039968  -1.1658708   3.1021146
H    1.9562753  -1.9619713   3.5694804
H    2.0181290  -0.4521798   3.6569275
O    0.5100986   1.1563708  -0.4514649
H    1.2131020   0.5587645  -0.1974883
H    0.8287509   2.0227368  -0.1990330
O   -0.1929331   4.2541870   2.5443798
H   -0.3172669   5.2028939   2.5630252
H    0.4666582   4.1119331   1.8657382
O    2.6552380  -0.3616663   0.6014921
H    3.1481780  -0.9823519   0.0651986
H    2.3942384  -0.8650905   1.3723971
O    1.5778967   3.5476208   0.6328830
H    2.3446557   3.1425428   1.0376590
H    1.9397787   4.1933039   0.0262645
O   -1.9785885   1.2267779   4.4331352
H   -2.5755378   1.0978469   5.1699388
H   -1.2575247   1.7410537   4.7956800
O    3.4730738   2.1018994   1.7653328
H    3.2646209   1.8917623   2.6754103
H    3.4265758   1.2622602   1.3085010
O    0.3046518   2.8338198   4.8358354
H    0.2016330   3.4175088   4.0844730
H    0.3748166   3.4211908   5.5881143
O   -2.4942331   2.6709025   1.9924942
H   -1.7819529   3.3073157   2.0515406
H   -2.5711510   2.3141068   2.8771590
O    2.5138741   1.1915656   4.3302326
H    1.7887188   1.7584700   4.5921879
H    3.1276220   1.2328394   5.0633501
O   -1.1078259  -0.9309657   2.7631443
H   -1.3701418  -0.3642689   3.4883315
H   -0.1675884  -1.0593436   2.8869333
O   -1.6297215   0.5928626   0.7799724
H   -1.4606009  -0.0721627   1.4737484
H   -2.0351661   1.3985119   1.1524365
H   -0.8160213   0.8023561   0.2837969
37
   Energy =     -746.6010389905  kJ/mol
O   -4.5774058   0.0236056   0.4319687
H   -3.9079012   0.6801880   0.6230559
H   -4.3724657  -0.7053903   1.0171318
O   -3.1942614  -4.3449705   0.4478690
H   -3.6248594  -5.1993346   0.4701960
H   -2.2652467  -4.5413128   0.5671696
O   -0.2190637  -3.1300078  -1.9426715
H    0.0749238  -2.2298848  -1.8041035
H    0.2791518  -3.4308807  -2.7023479
O   -0.0297076   1.0741129   1.4591044
H    0.4931287   1.5532343   2.1017054
H   -0.1825087   0.2200321   1.8628978
O   -0.4457383  -4.1862591   0.5873736
H   -0.1853997  -3.9913567  -0.3126754
H    0.1885243  -4.8382731   0.8847622
O   -3.6039348  -2.1115263   2.0089832
H   -3.9552973  -2.2451192   2.8890676
H   -3.6600690  -2.9725109   1.5949715
O   -3.0714652  -2.9718649  -2.0565311
H   -3.2422614  -3.4683210  -1.2563991
H   -2.1217771  -3.0139094  -2.1668759
O   -0.9298112  -1.4962971   1.4419234
H   -1.8416549  -1.6163407   1.7064642
H   -0.5753827  -2.3838903   1.3928311
O   -2.0014679   1.0168151  -2.2923536
H   -2.1486842   1.6197938  -1.5639339
H   -1.2596789   0.4802888  -2.0135349
O   -2.4609920   1.9542196   0.3853714
H   -1.6382108   1.7700354   0.8380948
H   -2.6885360   2.8441809   0.6537811
O   -0.0636768  -0.5823786  -1.0276803
H   -0.4752187  -0.7892330  -0.1888146
H    0.6654293  -0.0052695  -0.8014046
O   -3.9533718  -0.5672669  -1.9635516
H   -3.2543149   0.0637707  -2.2190833
H   -3.6349776  -1.4883202  -2.0132675
H   -4.3094812  -0.3625544  -1.0784163
37
   Energy =     -745.3659970027  kJ/mol
O   -1.9128346  -4.9134029  -0.6773105
H   -1.9897773  -5.7444280  -0.2089854
H   -2.7822075  -4.5189640  -0.6105270
O   -0.2358818  -2.9270012   0.1036483
H   -0.7569272  -3.7004828  -0.1110358
H    0.6545654  -3.2602505   0.2127348
O   -1.4018895  -1.4630713   2.1289183
H   -1.1444865  -1.8044292   2.9851132
H   -0.9456168  -2.0223897   1.5005637
O   -4.2127363  -3.6475896  -0.5775311
H   -4.3511822  -3.1447088  -1.3798995
H   -4.2419906  -2.9955521   0.1223564
O   -0.2681472  -1.1023255  -2.0871080
H   -0.2248832  -1.7804373  -1.4132060
H   -0.7602784  -1.5055556  -2.8019951
O   -4.3411862  -1.8605901  -2.7840463
H   -5.0842138  -1.8632961  -3.3871664
H   -3.5790281  -2.0158793  -3.3415869
O   -1.2061653  -4.8457387  -3.3740057
H   -1.4913134  -5.0399827  -2.4813629
H   -1.4023134  -5.6420735  -3.8671872
O   -0.6074157   1.1102322   1.3247155
H   -0.8808740   1.8367111   1.8844479
H   -0.8828633   0.3255788   1.7983176
O   -4.0647469  -1.4698868   1.2632259
H   -4.7081892  -1.3670586   1.9641251
H   -3.2199516  -1.4806112   1.7127336
O   -3.9480518   0.2541047  -0.9730109
H   -4.0807468  -0.2453807  -0.1675561
H   -4.1493413  -0.3645276  -1.6748855
O   -1.9138031  -2.3361343  -4.0005407
H   -1.6942178  -3.2645231  -3.9248577
H   -1.7126689  -2.1153483  -4.9097436
O   -1.5000056   0.8596223  -1.0896321
H   -1.1527047   1.0471466  -0.1972184
H   -1.0036042   0.1373470  -1.5186888
H   -2.4561855   0.6665458  -1.0645888
37
   Energy =     -744.8908920788  kJ/mol
O   -1.8837018  -2.2151649   2.0705147
H   -1.8345789  -2.4813550   2.9884368
H   -2.3181543  -1.3627037   2.0908192
O   -0.4982457  -4.2220137  -1.2150331
H   -1.3648888  -4.3390709  -0.8263448
H   -0.1727817  -5.1120701  -1.3481647
O   -3.8630268  -1.5661990  -1.3815266
H   -3.5707897  -2.4137690  -1.0467523
H   -3.7848041  -1.6437961  -2.3321638
O   -2.1841814   0.4881345  -0.8488897
H   -2.3185848   0.7495427   0.0618533
H   -2.7882975  -0.2423260  -0.9805044
O   -0.3877970  -2.2179434  -3.2625457
H   -1.2429753  -2.0268044  -3.6472369
H   -0.5197585  -3.0318017  -2.7766733
O   -2.2579727   1.1972685  -3.5441475
H   -2.3316735   1.3904497  -2.6097490
H   -2.3731724   2.0444411  -3.9741230
O   -2.9894880  -1.3764484  -4.0174136
H   -3.3977421  -1.5982701  -4.8540587
H   -2.8441756  -0.4317090  -4.0643483
O   -5.4236718  -0.6967406   0.7217828
H   -5.1993509  -0.9406430  -0.1760162
H   -6.2978718  -0.3131353   0.6549045
O   -3.1328363   0.2234944   1.7781125
H   -4.0426551   0.0374356   1.5468914
H   -3.1915686   0.8624612   2.4881289
O    0.5348363  -2.2327184   0.5589253
H   -0.1848626  -2.1650044   1.1860613
H    0.3746730  -3.0558953   0.0978625
O   -2.9333729  -3.7841281   0.0602096
H   -3.6079530  -4.4067383   0.3306711
H   -2.6822793  -3.3364995   0.8679421
O    0.0825036  -0.6198214  -1.3517990
H   -0.0171049  -1.1582866  -2.1594616
H   -0.7317921  -0.1185710  -1.1572321
H    0.3514658  -1.1683805  -0.5909260
37
   Energy =     -744.8511135581  kJ/mol
O   -1.5803416   2.4319505   1.1627413
H   -1.8320464   3.2400881   0.7161882
H   -1.9349716   2.5257803   2.0466445
O   -0.9856108  -1.3160821  -1.4220501
H   -1.2464880  -2.2314668  -1.5213736
H   -0.2006631  -1.3482391  -0.8755391
O    0.9407072   2.5136589  -2.1867471
H    1.0797835   2.2707252  -1.2716011
H    0.6677881   1.7008981  -2.6119369
O    1.0597609   1.7840234   0.5856510
H    1.7120169   2.2319178   1.1239855
H    0.2183461   2.0673089   0.9428928
O   -0.3570107   0.3640062  -3.5144944
H    0.0632223  -0.0626360  -4.2609741
H   -0.5468936  -0.3497005  -2.9058742
O   -0.9901295   4.2261252  -2.6513620
H   -0.2138683   3.6958482  -2.4722642
H   -0.6723409   4.9360285  -3.2089451
O    1.2496171  -0.9583164   0.0085719
H    1.2608088  -0.0699481   0.3642793
H    1.6067819  -1.5022618   0.7102897
O   -2.9155255   0.2856383  -0.1759787
H   -2.4090467   0.9340924   0.3127315
H   -2.2579773  -0.3024543  -0.5469622
O   -2.5170958   2.1430843  -3.7905367
H   -1.8456917   1.4623993  -3.8321986
H   -2.0438497   2.9308745  -3.5235610
O   -4.8951567   3.7866208  -0.8387930
H   -4.0958333   4.2993234  -0.7201782
H   -5.4992352   4.3828276  -1.2809218
O   -2.3031183   4.6649347  -0.3472429
H   -2.1137733   5.5290472   0.0178727
H   -1.7891586   4.6273161  -1.1536432
O   -4.1555823   1.5799067  -1.9614497
H   -3.7188137   1.0309898  -1.2831363
H   -4.5252518   2.3953946  -1.5734941
H   -3.5491292   1.7814236  -2.6988717
37
   Energy =     -744.7092181775  kJ/mol
O   -0.6069352   2.6436316  -1.9675989
H   -0.2778605   3.4791772  -2.2983929
H    0.1669585   2.0826208  -1.9206238
O   -2.9007087   0.2472260  -2.1758492
H   -2.8071469   0.8424212  -1.4323170
H   -2.4032436  -0.5307288  -1.9245206
O    0.9863767  -1.4439997  -2.9052275
H    0.2606693  -1.7913026  -2.3869797
H    1.5551212  -2.1984541  -3.0574759
O   -2.0396082   1.8008326   0.0657036
H   -1.5841019   2.4157448  -0.5089687
H   -2.5752101   2.3546793   0.6333617
O   -1.1085681  -1.7644090  -1.1719639
H   -1.4956309  -2.5696516  -0.8290090
H   -0.7713486  -1.3121141  -0.3989415
O    0.5278784   4.5654808  -3.7015611
H    0.9166918   5.4389884  -3.6608194
H    1.2623038   3.9849709  -3.9002537
O   -0.0462909   0.0123271   0.6419153
H    0.1531402  -0.1647224   1.5610083
H   -0.7360062   0.6751898   0.6694313
O    2.2574679   2.3554961  -3.8740924
H    2.3589740   2.0066542  -2.9887354
H    3.1438194   2.3557409  -4.2349695
O    0.3374156   0.4499880  -4.8907549
H    0.9999337   1.0983055  -4.6528359
H    0.5383985  -0.3099111  -4.3448514
O    1.6017503   0.9409570  -1.6081214
H    1.4534761   0.8225896  -0.6701154
H    1.4769660   0.0691739  -1.9826535
O   -2.0827000   3.8736269  -4.4667051
H   -1.1958560   4.2242556  -4.3865894
H   -2.4082213   4.2308224  -5.2927187
O   -2.0112647   1.2795673  -4.3415043
H   -2.3252627   0.9226413  -3.4893337
H   -2.0475900   2.2546296  -4.3524418
H   -1.1153644   0.9557845  -4.5529587
37
   Energy =     -744.4121673242  kJ/mol
O    1.1454733  -0.5075315   1.2025771
H    1.3225855  -1.2347783   0.6062596
H    0.6353630  -0.8977683   1.9120516
O    2.4035396   3.8492376   2.2017913
H    1.9387187   4.0271160   3.0191970
H    2.7068845   2.9458774   2.2899593
O   -1.5569518   2.0999676   2.6078072
H   -0.7999314   1.9489906   3.1734726
H   -1.8185836   3.0017513   2.7927024
O    0.5923060   1.4225919   4.2647268
H    0.2513030   0.5602593   4.5012657
H    1.4027575   1.2382587   3.7903419
O   -1.5415831   4.8556088   3.3667887
H   -0.7783100   4.7692606   3.9375859
H   -2.2069295   5.2688145   3.9167219
O   -2.7564333  -0.3349977   3.1869823
H   -2.6426227   0.5759257   2.9165808
H   -3.4747600  -0.6585912   2.6437095
O    0.8254199   4.1008667   4.6072496
H    0.7231987   3.1790475   4.8431554
H    1.2193806   4.5041723   5.3805483
O    2.8278944   1.0943022   2.6467347
H    2.4760358   0.4662588   2.0161728
H    3.6796491   0.7346780   2.8937886
O   -1.0255590   5.6535687   0.7494813
H   -1.2206025   5.5881774   1.6841113
H   -0.8717035   6.5864056   0.6011740
O   -0.3762211   1.6904237   0.1494732
H    0.1712209   0.9290019   0.3402489
H   -0.9280638   1.7895497   0.9250343
O   -0.2314909  -1.2077980   3.4731992
H   -0.1620536  -2.0690448   3.8846401
H   -1.1717516  -1.0722898   3.3574470
O    0.8054506   3.9181549   0.2254428
H    0.3839557   3.0453703   0.1124177
H    0.1391403   4.6204145   0.3481118
H    1.4494841   3.9085688   0.9584602
37
   Energy =     -744.0975535299  kJ/mol
O   -0.4616845  -3.7182876   0.5085713
H   -1.1926471  -4.1288238   0.0470468
H   -0.0210069  -4.4426015   0.9524451
O   -0.7919431  -1.7129982   2.3763188
H   -1.6074582  -1.7568782   2.8751783
H   -0.8189691  -2.4798266   1.8043965
O    0.2045115   0.1465621   0.6402854
H   -0.3233273  -0.2978021   1.3034429
H   -0.4229488   0.6780828   0.1507646
O    2.9163434  -3.2536970   1.8983467
H    2.5648826  -2.7760444   1.1472311
H    3.8626801  -3.1214525   1.8453415
O    1.6248875  -1.8764132   3.9299757
H    2.0714224  -2.4982665   3.3557316
H    0.7524095  -1.7813134   3.5484139
O    5.5053876  -2.1672775   1.3248210
H    5.2022399  -1.6608242   0.5715230
H    6.2525216  -2.6654871   0.9940202
O    1.0932509  -5.3193816   1.9909572
H    1.9400455  -4.8737271   2.0044571
H    1.3125623  -6.2505204   1.9638585
O    2.7727225   1.0707984   1.3483620
H    3.2575096   0.5683433   0.6938610
H    1.8525658   0.9257399   1.1289974
O    1.6830807  -2.0180777  -0.2915932
H    1.1161516  -1.2825842  -0.0603099
H    1.0804263  -2.7429992  -0.4563589
O    4.0455853  -0.7105397  -0.5379973
H    4.3682023  -0.3535850  -1.3652535
H    3.3016670  -1.2586381  -0.7870455
O    5.5484391  -0.8245212   3.7650398
H    5.7322961  -1.2150875   2.9109287
H    6.2924756  -0.2454762   3.9292587
O    3.1494904   0.1137245   3.6745831
H    3.0026008   0.5184959   2.7989296
H    2.5225908  -0.6161108   3.8374422
H    4.0733941  -0.1828989   3.7775497
37
   Energy =     -744.0250446702  kJ/mol
O    0.9047171  -4.5999769   1.7639890
H    0.9222863  -5.5538460   1.6886471
H    1.7973434  -4.3625912   2.0144237
O   -0.6845423  -2.9876776   3.3329179
H   -1.2540012  -3.3897138   3.9886119
H   -0.2749219  -3.7274816   2.8848638
O   -1.4470003  -1.3788271   1.1910565
H   -1.4030154  -1.8704233   2.0109649
H   -2.3721110  -1.1530195   1.0960176
O    4.1898824  -1.7011651   0.6656018
H    3.5159913  -1.5379574   0.0059917
H    4.9266232  -2.0609291   0.1720087
O    1.6900394  -1.6872231   4.2083703
H    2.2872476  -2.2915972   3.7680005
H    0.8194475  -2.0509867   4.0483797
O    6.4394548  -2.8770333  -0.4888911
H    7.3032914  -2.4669491  -0.4505691
H    6.4765486  -3.4430787  -1.2596492
O    3.2392581  -3.4005695   2.5727163
H    3.6195779  -2.8595200   1.8809984
H    3.9884632  -3.8450146   2.9689631
O    0.6181319   0.5361243   0.9364553
H    1.0991707   0.0859327   0.2423513
H   -0.1674796   0.0054441   1.0670098
O    0.1942367  -2.9843873  -0.5043971
H    0.4621036  -3.6415113   0.1376983
H   -0.5238648  -2.5141755  -0.0812158
O    2.0161489  -1.1058190  -0.8776196
H    2.0682317  -0.8563997  -1.8000775
H    1.4010766  -1.8388137  -0.8616161
O    4.5078952   0.4918715   2.2666043
H    4.8908191   1.2651482   1.8527641
H    4.5378601  -0.1827978   1.5885374
O    2.0480346   0.5229944   3.0162422
H    2.9903153   0.6049847   2.7763043
H    1.4762687   0.5638440   2.2265582
H    1.8828497  -0.2887761   3.5319245
37
   Energy =     -743.9321620113  kJ/mol
O   -3.0890484   5.3648527  -0.8440314
H   -2.4480148   4.9601056  -1.4280752
H   -2.9643124   6.3058104  -0.9660594
O   -4.5781980   0.2534214   1.9151486
H   -4.2820379  -0.0090768   1.0438076
H   -5.3796194  -0.2497739   2.0578703
O   -1.6300359   2.4624731   4.4109029
H   -2.0198479   2.6824311   5.2567849
H   -1.9072344   1.5614636   4.2459965
O   -2.2791742  -0.0298193   3.3486909
H   -3.1616232  -0.0380428   2.9784648
H   -2.2353805  -0.8231416   3.8821448
O   -3.4128203  -0.2462883  -0.3975743
H   -3.5439481   0.4251647  -1.0667586
H   -2.4821703  -0.1911437  -0.1814705
O   -1.6047850   3.4157802  -2.1520682
H   -2.2944591   2.8146322  -2.4328208
H   -0.9760834   3.4134305  -2.8735805
O   -0.7356296   2.9105664   0.4856909
H   -1.0035231   3.0538539  -0.4218073
H   -0.6874848   1.9588878   0.5742410
O   -3.8648400   1.8415525  -2.3193360
H   -4.4973560   2.4584438  -1.9516135
H   -4.2798091   1.5210754  -3.1199272
O   -4.7069278   3.0451973   1.7679520
H   -4.9763279   3.2762771   0.8792018
H   -4.7706192   2.0907742   1.7974664
O   -5.2333634   3.7694126  -0.9195594
H   -4.6283504   4.5089488  -0.9733809
H   -6.0892962   4.1440927  -1.1265498
O   -0.8868930   0.1269476   0.9034147
H   -0.0962671  -0.4068700   0.8272527
H   -1.1907222  -0.0206512   1.7988216
O   -2.3232136   3.7434845   2.2837882
H   -3.2458521   3.5120341   2.0661774
H   -2.0515382   3.3537712   3.1361388
H   -1.7143631   3.4858645   1.5660704
37
   Energy =     -743.7980513674  kJ/mol
O   -1.5322709  -5.0410244  -3.0074495
H   -0.6912253  -5.1816834  -3.4418554
H   -2.0669577  -5.7894341  -3.2717301
O    1.0786111  -4.8712061  -4.0149529
H    1.4912046  -5.3947280  -4.7016425
H    1.6485383  -4.9814156  -3.2541059
O    2.3950497  -4.8440810  -1.5810867
H    1.6729212  -4.7611408  -0.9585897
H    2.9077830  -5.5841069  -1.2565601
O   -0.3727029  -1.9093485  -1.2498879
H   -1.0867127  -1.9125207  -1.8870936
H   -0.5916677  -1.1985091  -0.6477143
O    0.6643361  -2.0960470  -4.4659271
H    0.8998677  -3.0220490  -4.4121078
H   -0.2620090  -2.0698145  -4.2270803
O    0.1488942  -0.0060969   0.7444897
H   -0.2822646   0.4140479   1.4884196
H    0.7833541  -0.6030442   1.1406788
O   -1.9487886  -2.4014868  -3.4477387
H   -2.7641822  -2.0930608  -3.8425272
H   -2.0531460  -3.3511765  -3.3925097
O    3.3300042  -2.1857862  -1.1760635
H    3.1800433  -3.1086048  -1.3804377
H    2.9532326  -2.0688328  -0.3041597
O    0.3845904  -4.0529625   0.0912445
H   -0.0635741  -3.3926605  -0.4369611
H   -0.3105953  -4.6473823   0.3727283
O    1.9050856  -2.1036848   1.3188649
H    2.3762494  -2.2735643   2.1343383
H    1.3720210  -2.8866339   1.1821754
O    0.7965740   1.1676228  -1.6827496
H    0.6561259   0.9414380  -0.7635292
H    1.2351186   2.0178184  -1.6563427
O    2.0965246  -0.7311898  -2.8751172
H    1.5967433  -0.0184980  -2.4341245
H    2.5590314  -1.2939899  -2.2258645
H    1.5195110  -1.2614501  -3.4565508
37
   Energy =     -743.7932408268  kJ/mol
O   -1.4872070  -2.1551736   2.1118602
H   -1.2230983  -2.3087725   1.2049394
H   -1.5999680  -1.2067168   2.1715758
O   -5.0624754   1.7851412   0.2544238
H   -5.7145239   2.4517086   0.0390828
H   -5.1711778   1.6377806   1.1937426
O   -1.3674300  -2.9080470  -0.6458062
H   -1.9244825  -3.6841045  -0.5885469
H   -0.6134672  -3.1914880  -1.1625774
O   -2.9744691  -0.8031569  -1.6155459
H   -2.7016577  -0.0029640  -1.1670858
H   -2.3413835  -1.4634895  -1.3344503
O   -5.3716810  -4.0785004  -1.7423790
H   -4.7670179  -4.5326602  -1.1558872
H   -6.1850704  -4.5792290  -1.6830509
O   -3.6837208  -3.6008783   2.3247504
H   -3.7713687  -4.0361910   3.1724955
H   -2.8732494  -3.0970397   2.3964030
O   -3.3020627  -4.8723778  -0.0531901
H   -3.0478423  -5.7922160   0.0183704
H   -3.4675231  -4.5983134   0.8486762
O   -5.5513896  -1.6629077   1.5545213
H   -5.2989826  -0.8556854   2.0023316
H   -4.9640612  -2.3289420   1.9113053
O   -2.4343025   1.5816202  -0.1926268
H   -3.3405505   1.8829834  -0.1314218
H   -1.9806329   2.2797660  -0.6644612
O   -4.7008395   0.7317628   2.7987614
H   -3.7471056   0.7626263   2.8714961
H   -5.0157046   0.9627183   3.6724723
O   -1.9724344   0.6627349   2.3448806
H   -1.9575689   1.0943305   1.4908574
H   -1.2980316   1.1130494   2.8530627
O   -5.2883586  -1.6200585  -0.9703650
H   -5.4083970  -2.5249551  -1.3152399
H   -5.4098811  -1.5904707  -0.0026138
H   -4.4221243  -1.2536191  -1.2302610
37
   Energy =     -743.4230803193  kJ/mol
O   -0.5964740  -2.4776377   3.5306000
H    0.0715496  -2.2444052   2.8862410
H   -1.0297720  -3.2460566   3.1596062
O   -3.9265809   1.3530005   0.1255935
H   -3.3354595   1.5931509  -0.5876768
H   -3.4064730   1.4749418   0.9196145
O    1.0722595  -1.9848373   1.2135409
H    0.8276269  -1.1221572   0.8791921
H    2.0232775  -1.9431904   1.3119359
O   -0.3737479   0.1597464   0.3292798
H   -0.8672422   0.5765886   1.0353657
H   -0.3782830   0.8032927  -0.3790131
O   -1.8283881  -1.5996717  -1.2235376
H   -1.4873890  -2.4923818  -1.1721597
H   -1.3034770  -1.1057160  -0.5939923
O   -2.1142829  -4.3308790   1.9879938
H   -2.3097816  -5.2444943   2.1952104
H   -1.6026559  -4.3722213   1.1802934
O   -0.4312832  -3.8328456  -0.2008078
H    0.2664014  -3.3278186   0.2163675
H    0.0275403  -4.5002976  -0.7105530
O   -4.1225015  -2.3190954   2.0804182
H   -3.5499082  -3.0844026   2.0325331
H   -3.7215305  -1.7607158   2.7462153
O   -1.7937035   1.3332136  -1.9005436
H   -1.7078389   1.9716965  -2.6082286
H   -1.8750582   0.4903362  -2.3464028
O   -2.5784975  -0.7504328   3.8303561
H   -2.8344715  -0.6604108   4.7480841
H   -1.8071826  -1.3165651   3.8508203
O   -2.0232646   1.3382071   2.2116990
H   -2.2240766   0.7024254   2.8982173
H   -1.7648947   2.1288307   2.6849966
O   -4.1172121  -1.1694313  -0.1615370
H   -4.1671232  -0.1997069  -0.0649496
H   -3.3231894  -1.4354054  -0.6625074
H   -4.1546007  -1.6145092   0.7060420
37
   Energy =     -743.2714360041  kJ/mol
O   -2.1878870  -1.1997807  -0.6244479
H   -1.7125700  -0.3748981  -0.5270125
H   -1.5924942  -1.8625102  -0.2749507
O   -4.5930086  -2.2899842  -3.6542346
H   -5.2322854  -2.9305114  -3.9655244
H   -4.8936839  -2.0583611  -2.7757151
O   -1.8154176  -2.3517476  -3.1440724
H   -2.6265822  -2.6676471  -3.5416534
H   -2.1025890  -1.8321944  -2.3934404
O   -4.8794491  -1.1191372  -1.0977310
H   -5.4771312  -1.3949522  -0.4030703
H   -4.0078367  -1.2026380  -0.7115048
O   -4.4709778   0.2870684  -4.9080660
H   -4.8717582   0.7133391  -4.1507553
H   -4.4726456  -0.6442682  -4.6879282
O   -0.6341123   1.0880442  -0.7368708
H   -0.2839603   1.5712335   0.0113089
H    0.1376178   0.7223007  -1.1687454
O   -4.9387932   1.4118965  -2.3103359
H   -5.0494505   0.6341873  -1.7637331
H   -5.6650289   1.9840973  -2.0633152
O   -0.4046436  -0.4761170  -4.5930146
H   -0.8873118  -1.2142378  -4.2214498
H    0.2761265  -0.2854908  -3.9479836
O    0.2012947  -2.8543990  -1.3665485
H    0.7183308  -3.6343206  -1.1659314
H   -0.3581075  -3.1186413  -2.0966831
O    1.1740316  -0.3924112  -2.1787136
H    1.0368608  -1.2910986  -1.8797215
H    2.1252907  -0.2934903  -2.2129500
O   -2.3061823   2.5353565  -2.5247083
H   -3.1722307   2.2437804  -2.2404641
H   -1.7016096   2.1376233  -1.8984884
O   -2.1485890   1.3535395  -4.7812112
H   -3.0250464   0.9565123  -4.9436228
H   -2.1500563   1.8964104  -3.9703631
H   -1.4508955   0.6720304  -4.7503107
37
   Energy =     -743.2364134237  kJ/mol
O    5.4298562  -1.4293235   2.4662117
H    5.6870991  -1.6042913   3.3712331
H    4.9437879  -2.2094699   2.1998277
O    3.7448676  -2.6513737   0.5547953
H    4.3779492  -2.5495313  -0.1556180
H    3.0086727  -3.1144993   0.1555672
O    1.6062606  -2.2765639  -3.3388953
H    1.2870003  -2.6956871  -4.1378069
H    1.1330857  -1.4457173  -3.2982660
O    5.7097484  -2.0147590  -1.3039904
H    6.4092360  -2.6346744  -1.5095950
H    6.1461990  -1.3109427  -0.8244022
O    1.3000478  -3.2840960  -0.7631950
H    0.8193240  -4.1077594  -0.6836050
H    1.3765228  -3.1410875  -1.7063553
O    3.1613271   1.3356215  -2.7112309
H    3.4165526   2.0665247  -3.2738070
H    3.6220841   0.5801150  -3.0755991
O    4.1825991  -0.9790780  -3.4716707
H    3.4354001  -1.5765960  -3.4944143
H    4.7672107  -1.3509741  -2.8115391
O    6.3960819   0.0415316   0.3693453
H    7.2418562   0.4779060   0.4698162
H    6.2395982  -0.3763021   1.2159734
O    0.3267409  -0.6590858  -0.0564756
H    0.3623327  -1.5929485  -0.2625940
H    0.3394092  -0.2245460  -0.9090399
O    0.6550032   0.2434478  -2.7048968
H   -0.0354336   0.7618091  -3.1177525
H    1.4369020   0.7916224  -2.7680639
O    3.9355401   1.4586580  -0.0248245
H    4.8481958   1.1751104   0.0252905
H    3.7458631   1.4922754  -0.9622378
O    2.5886740  -0.3830351   1.0589751
H    1.6871640  -0.4327161   0.6888438
H    3.0609113  -1.2308686   0.9572116
H    3.0934681   0.3534157   0.6652635
37
   Energy =     -743.1711476578  kJ/mol
O   -1.0441975   1.8186645  -0.1172606
H   -0.1614707   2.1418601   0.0621530
H   -1.6175472   2.5533509   0.1003565
O   -0.5933737   0.7559502  -2.6300682
H   -1.2483141   0.8874640  -3.3153480
H   -0.9568116   1.1977214  -1.8628640
O    0.3133046  -1.8517608  -2.0200722
H   -0.3287948  -2.2014600  -1.4026014
H   -0.0211399  -0.9847381  -2.2486979
O   -1.6169420  -0.5481186   1.4036029
H   -0.9181239  -0.6085330   2.0546441
H   -1.4351398   0.2640171   0.9311255
O    2.1065405   1.3384206  -2.3565939
H    2.6633137   1.6385619  -3.0747653
H    1.2409042   1.2347626  -2.7512835
O    0.6900020  -1.2878017   2.9243059
H    0.6512646  -2.2301259   2.7618996
H    0.8338439  -1.2125863   3.8674408
O    1.6561349   2.2414554   0.1176029
H    2.1048576   3.0319343   0.4170061
H    1.9473192   2.1282982  -0.7869735
O    2.6868920  -4.2562454   0.2112838
H    3.4773939  -4.5403745   0.6697908
H    2.0042169  -4.2652332   0.8818994
O   -1.3222144  -2.7998380   0.0505992
H   -1.5745933  -1.9928425   0.4988341
H   -2.1525509  -3.2191952  -0.1741943
O    0.4429192  -3.8601387   1.8471039
H    0.0925336  -4.6002189   2.3424446
H   -0.2440384  -3.6472047   1.2157564
O    2.5720216  -0.2463131   1.1035873
H    2.2766413   0.6293889   0.8550965
H    1.9560616  -0.5239729   1.7813407
O    2.5481646  -1.8990208  -0.8286329
H    2.5722748  -1.2368546  -0.1122948
H    2.6930955  -2.8001499  -0.4834559
H    1.7161024  -1.8430307  -1.3353115
37
   Energy =     -743.1580962848  kJ/mol
O    0.3068615  -4.8981206  -3.9237529
H   -0.6439622  -4.8086495  -3.9852382
H    0.5017797  -5.7120444  -4.3878500
O    1.4092632  -2.4780685  -4.6597735
H    1.0015067  -3.3396500  -4.5745486
H    1.5857954  -2.3877134  -5.5960019
O    3.0571381  -2.5534814  -2.4833178
H    2.7155755  -2.4401075  -3.3700718
H    3.9460532  -2.8849165  -2.6091430
O   -1.4292034  -2.4605222  -1.8196185
H   -1.7611587  -2.1115102  -0.9926677
H   -0.6164250  -2.9067409  -1.5826981
O   -0.3826926  -0.5401271  -3.5041633
H   -0.8835065  -1.1799768  -2.9985655
H    0.2305502  -1.0663698  -4.0168553
O   -1.6365243  -1.3561702   0.7916176
H   -2.2591050  -1.5867249   1.4808846
H   -0.8054952  -1.7299419   1.0840842
O   -2.2621409  -4.1314482  -3.8548311
H   -3.0909987  -4.6097885  -3.8608740
H   -2.3061941  -3.5849877  -3.0704258
O    2.4355770  -0.5935184  -0.5587051
H    1.9957469  -1.1744445   0.0617187
H    2.7983830  -1.1808102  -1.2215108
O    0.9176629  -3.8914509  -1.3113771
H    0.6811442  -4.6265407  -1.8766674
H    1.7000654  -3.5186895  -1.7172669
O    0.9083641  -2.4801695   1.0180196
H    1.2976992  -2.7966377   1.8329535
H    0.9134245  -3.2414963   0.4381858
O   -1.1260000   1.3188662   0.0989611
H   -1.9084852   1.8232626  -0.1227420
H   -1.4617838   0.4737272   0.3970225
O    0.6787894   0.8500470  -1.6858180
H    0.2883152   0.3588307  -2.4330945
H   -0.0029113   1.1110663  -1.0382543
H    1.3941476   0.3398900  -1.2613324
37
   Energy =     -742.9900938584  kJ/mol
O   -3.1342099   5.3726310  -0.8345970
H   -3.1875492   6.3255118  -0.9054803
H   -4.0375008   5.0734942  -0.9367438
O   -4.7061447   0.3374049   1.9961757
H   -5.4830846  -0.0995566   2.3444291
H   -4.0040191   0.0955858   2.5998265
O   -1.6315426   2.4709825   4.4215816
H   -2.0727879   2.6837578   5.2437011
H   -1.8757101   1.5623904   4.2463854
O   -2.2887650  -0.0384582   3.3530880
H   -1.7341158  -0.1005732   2.5756839
H   -2.0855890  -0.8266559   3.8563922
O   -3.3048290  -0.2484906  -0.4331847
H   -3.4816931   0.4222218  -1.0925141
H   -3.9700249  -0.1048234   0.2396641
O   -1.6307246   3.5228533  -2.0498290
H   -2.0574572   4.3363961  -1.7816898
H   -0.9951166   3.7924302  -2.7125371
O   -0.6350361   2.7989422   0.5023943
H   -0.6862827   1.8450224   0.5595093
H   -0.8947003   2.9997813  -0.3965437
O   -3.7748652   1.8397638  -2.3504888
H   -2.9753691   2.3592570  -2.4328540
H   -3.9340704   1.5030049  -3.2320207
O   -4.6216917   3.1364997   1.6949472
H   -4.7462000   2.1940662   1.8052565
H   -4.8953958   3.3109301   0.7946631
O   -5.3261554   3.6713513  -0.9875299
H   -6.2440924   3.7777831  -1.2363577
H   -4.9918566   3.0020178  -1.5842611
O   -1.0542810   0.0588877   0.9165323
H   -0.3644751  -0.5514433   0.6566955
H   -1.7873473  -0.1465387   0.3366487
O   -2.2109210   3.7350720   2.2480405
H   -1.5997955   3.4283038   1.5519050
H   -3.1392744   3.5489694   2.0120080
H   -1.9818103   3.3510462   3.1153456
37
   Energy =     -742.9830397285  kJ/mol
O   -2.3095578  -0.4072102   0.6064270
H   -2.5305647  -0.8516266  -0.2118036
H   -2.3756304   0.5246504   0.3987701
O    0.3500933  -1.1721332   3.5276664
H    0.6771722  -0.3534938   3.9000912
H   -0.5786746  -1.1863168   3.7579713
O   -1.3506545   3.4669535   1.9568136
H   -0.3941174   3.4377555   1.9627725
H   -1.6097514   3.0058645   2.7543831
O   -1.8580476   1.8537236   4.2863409
H   -2.4644972   2.2060100   4.9374664
H   -2.2399541   1.0137632   4.0324409
O    1.4305987   2.8702394   2.1138480
H    1.4464106   2.4421966   2.9696405
H    2.1221968   3.5299034   2.1627017
O   -0.3867719   1.4128951  -1.9059995
H   -1.0622273   1.9069952  -1.4418052
H   -0.1869057   1.9448251  -2.6760354
O    0.8645020   1.4525860   4.4597865
H   -0.0445351   1.6940806   4.6363741
H    1.3108512   1.5687545   5.2983142
O   -2.5349386  -0.6825243   3.3695134
H   -3.2363974  -1.2164007   3.7420490
H   -2.6943815  -0.7012587   2.4260738
O    1.5603775   0.9040670   0.0757984
H    1.0435319   1.2312037  -0.6602066
H    1.5825646   1.6325649   0.6959999
O   -2.2891000  -0.7607463  -2.0719950
H   -2.2858394  -1.4398759  -2.7462529
H   -1.5417440  -0.2037244  -2.2888748
O   -2.3205739   2.2133301  -0.1462491
H   -3.1467106   2.6169377  -0.4116738
H   -2.0133339   2.7524296   0.5823294
O    0.1608185  -0.9744409   0.9952612
H    0.3018811  -1.0983657   1.9528256
H   -0.7782005  -0.8004944   0.7948331
H    0.7354272  -0.2700572   0.6405020
37
   Energy =     -742.9770654103  kJ/mol
O   -3.1143673   3.9631274   0.2299590
H   -2.1921231   3.8254971   0.4453073
H   -3.4146105   4.6131437   0.8649268
O   -3.8431177   1.3194814   0.1535726
H   -4.6165074   1.0310979   0.6378809
H   -3.7718094   2.2534963   0.3494876
O   -1.2226137   0.4698385   0.6254407
H   -1.1008651  -0.1658178   1.3304014
H   -2.1713063   0.5779370   0.5610331
O   -0.6285663   3.2572669   0.7545691
H    0.0334364   3.4169417   0.0821796
H   -0.6583047   2.3046005   0.8405559
O   -3.9778668   1.5161582  -2.6674070
H   -4.0254849   1.2927575  -1.7380654
H   -4.0405728   2.4708764  -2.6881976
O    1.1369820   3.7177172  -1.4273945
H    1.6794586   2.9698394  -1.6768923
H    1.7564343   4.4400104  -1.3253028
O   -3.2975551   4.3060492  -2.5061231
H   -3.8294999   5.0505396  -2.7865161
H   -3.2644618   4.3803927  -1.5525880
O   -0.1975515  -0.1422485  -1.9250671
H    0.6822099   0.2324730  -1.9632107
H   -0.4794479  -0.0012160  -1.0214657
O    1.2496091   2.2135221  -4.9284913
H    1.5691305   2.1867638  -5.8301793
H    0.6745016   2.9779230  -4.9003140
O    2.1478248   1.3996539  -2.4734270
H    3.0325936   1.0409214  -2.4075007
H    2.0321242   1.5830828  -3.4055313
O   -0.7096090   3.6703394  -3.5001448
H   -0.1317214   3.8102598  -2.7502652
H   -1.5188633   4.1251704  -3.2675774
O   -1.6033709   1.2368753  -3.5133982
H   -2.5361819   1.2726737  -3.2292014
H   -1.2210758   2.1315197  -3.5885483
H   -1.0729933   0.6735012  -2.9188439
37
   Energy =     -742.8985259087  kJ/mol
O   -1.5543694   0.8424194   1.0943953
H   -2.2497040   1.4911169   1.2018782
H   -0.8270496   1.1816824   1.6156993
O    1.8557181   0.4132696  -1.0988792
H    1.8123305  -0.3809206  -0.5666850
H    2.4122741   1.0083586  -0.5969173
O    1.7697848   4.3825659   0.7067454
H    2.4362297   5.0130691   0.4344070
H    2.2476562   3.5607283   0.8166234
O    1.6733816  -1.6550987   0.8239330
H    2.0306059  -2.5149269   0.6027144
H    0.7575710  -1.8250476   1.0436133
O    3.3533277   2.0208807   0.7042038
H    4.2959964   2.0756069   0.5485373
H    3.2687659   1.4472154   1.4655242
O   -2.1971318   3.6954661   1.1794372
H   -3.0101069   4.1942226   1.2579526
H   -1.6252258   4.0610918   1.8540428
O    2.7260652   0.1031267   2.6420895
H    2.4465397  -0.6641446   2.1430791
H    3.2075888  -0.2571795   3.3865126
O    0.6280514   1.8584953   2.2563185
H    1.2140919   1.2752609   2.7382370
H    0.4571457   2.5802040   2.8611152
O   -0.4008515   3.9105344  -1.0511453
H    0.4004925   4.1238600  -0.5734516
H   -1.1032048   4.0515402  -0.4165837
O   -0.0487409   4.4769476   2.7998977
H   -0.0035328   5.1620064   3.4666075
H    0.6443760   4.7003169   2.1789739
O   -0.9240424  -1.8412745   1.5862446
H   -1.4288784  -1.0412112   1.4417088
H   -1.5457006  -2.5501576   1.4223022
O   -0.4808941   1.3810968  -1.1862055
H    0.4188384   1.0035180  -1.1962715
H   -0.9806246   1.0855852  -0.4019046
H   -0.4574215   2.3548138  -1.2454493
37
   Energy =     -742.6443671618  kJ/mol
O   -0.7951393   1.4761157  -0.0921508
H   -1.1086696   0.7822670   0.4876112
H   -0.7678374   1.0707207  -0.9586153
O   -0.2649464   0.2519290  -2.6195315
H   -0.6961603   0.5649629  -3.4144627
H   -0.4287829  -0.6909216  -2.6130848
O   -0.5147459  -2.5102367  -2.1763013
H   -0.7818207  -3.1155069  -2.8677998
H   -1.1081506  -2.6991966  -1.4496540
O   -1.6423280  -0.6742982   1.6812643
H   -0.9052556  -0.8488469   2.2661645
H   -2.3325299  -0.3451194   2.2566894
O    2.4447611   0.9745216  -2.1048855
H    1.5815218   0.7146813  -2.4260588
H    2.2631404   1.6324935  -1.4341112
O    0.7115702  -1.4676639   2.8881686
H    0.8621885  -1.5510614   3.8295560
H    0.7775903  -2.3621590   2.5544454
O    1.7391832   2.2505136   0.3286202
H    0.7924671   2.1223353   0.2724941
H    1.8428935   3.1715014   0.5671093
O    2.0178054  -3.0125944  -0.9619115
H    1.6815757  -3.3614082  -0.1366056
H    1.2367517  -2.8569434  -1.4925518
O   -1.8113926  -3.0112401   0.2601164
H   -2.6594307  -3.4516294   0.3124596
H   -1.9343821  -2.1953732   0.7449732
O    0.5954990  -3.8084097   1.4014484
H   -0.3039888  -3.7912097   1.0751401
H    0.7189451  -4.7031743   1.7176898
O    2.8439423   0.0843085   1.7022887
H    2.4436832   0.9134814   1.4412976
H    2.1367012  -0.4001044   2.1277359
O    3.3573930  -0.8540196  -0.6066818
H    3.0893096  -0.1710595  -1.2500188
H    3.2553777  -0.5366949   0.3104243
H    2.8696569  -1.6869513  -0.7499436
37
   Energy =     -742.4785703403  kJ/mol
O   -1.2152059   1.8833489   1.1289658
H   -0.6964143   1.1875854   1.5322271
H   -2.1228415   1.6464960   1.3185694
O   -1.4737387  -0.3458423  -1.8623542
H   -1.8244288  -0.9253893  -2.5383667
H   -0.7436834  -0.8343666  -1.4825980
O    0.8110930  -1.3325492  -0.3867945
H    0.6582276  -1.0985496   0.5284801
H    1.0022746  -2.2700305  -0.3660630
O   -0.0968988   4.4800463   1.4942916
H   -0.3265088   4.8192873   0.6293950
H   -0.5715196   3.6517030   1.5608776
O   -0.7702702   2.2551162  -1.5819711
H   -1.1328351   1.4828079  -2.0154891
H   -0.8963885   2.0875110  -0.6482399
O    2.5112932   4.0870782   1.4914770
H    1.5797792   4.2679795   1.6156049
H    2.9549549   4.7008855   2.0765036
O   -0.4399984   5.0626669  -1.2881146
H   -0.8202705   4.2661365  -1.6579573
H   -0.9674193   5.7725472  -1.6538309
O    2.9272018   0.4974168  -0.8803524
H    2.3154736  -0.2337296  -0.7962997
H    3.0747933   0.7913037   0.0183681
O    0.5984753  -0.0012935   2.0778620
H    0.4708569  -0.3877419   2.9440158
H    1.4226332   0.4799234   2.1488921
O    2.9274656   1.4145675   1.7974052
H    3.7080519   1.2685779   2.3314682
H    2.8230506   2.3656974   1.7800656
O    2.4588735   4.6255976  -1.2862138
H    1.6272336   5.0972016  -1.3288281
H    2.6347188   4.5333891  -0.3500369
O    1.7271751   2.3500118  -2.1211148
H    2.2138799   1.6328428  -1.6728150
H    0.7672245   2.2817453  -1.9598069
H    2.0688236   3.2264419  -1.8616301
37
   Energy =     -742.4540501870  kJ/mol
O   -2.1355434  -1.6946546   0.4519153
H   -2.4125594  -1.0834692   1.1342391
H   -1.4293697  -2.1997249   0.8544993
O    1.1267772  -0.3201411  -1.8994572
H    1.4238585   0.5520381  -1.6408119
H    1.5285504  -0.9094795  -1.2614055
O   -1.1915534   1.3285840   0.5968017
H   -1.2633586   2.2393905   0.3119740
H   -1.8186361   1.2518354   1.3156398
O    1.2917637   0.7858212   1.5284512
H    1.6201037  -0.0226650   1.1355210
H    0.4155057   0.8934854   1.1590847
O   -0.6430587   3.4664227  -1.0775744
H    0.2853997   3.2344935  -1.0825793
H   -0.6513938   4.4233289  -1.0881719
O   -2.4342236   0.0611492   2.6927265
H   -1.6857957  -0.1088398   3.2644001
H   -3.1824344   0.1159040   3.2868929
O    1.8777409   2.2429817  -0.7852503
H    2.7280833   2.6374682  -0.9779925
H    1.9363561   1.9837463   0.1341041
O    2.0870985  -1.6785117   0.3777565
H    2.9522612  -2.0846880   0.4263930
H    1.5132824  -2.2784151   0.8538891
O   -2.5215092   1.7371138  -2.2384105
H   -1.8967920   2.4298803  -2.0247419
H   -2.7505587   1.8946482  -3.1541454
O    0.0849144  -2.7478187   1.9519899
H    0.1182104  -2.1593818   2.7059691
H    0.0025718  -3.6217688   2.3331487
O    0.1443243  -0.5310806   3.6456263
H    0.6870479   0.0565087   3.1202301
H    0.4936315  -0.4510506   4.5329993
O   -1.4110975  -0.5515467  -1.7297339
H   -0.4409381  -0.4692867  -1.7946155
H   -1.6783838  -0.9258806  -0.8691423
H   -1.8513124   0.3031649  -1.8966603
37
   Energy =     -742.4536070612  kJ/mol
O   -0.8952922   0.0143828   1.4401944
H   -0.0119834   0.1422019   1.0948264
H   -0.8409599   0.3032779   2.3509298
O   -2.3106716  -2.5388369  -1.8620521
H   -1.6193881  -3.1089486  -2.1981339
H   -2.2251442  -2.5933445  -0.9104402
O    1.8841409  -2.2189710  -2.9938746
H    1.2746687  -2.9562329  -3.0228517
H    2.4753945  -2.3672963  -3.7316212
O   -1.6817002  -2.5898661   0.9160876
H   -1.4331176  -1.7039268   1.1790889
H   -2.3917118  -2.8268480   1.5123881
O   -0.0352912  -4.1560749  -2.4220113
H   -0.1687506  -4.9922366  -2.8679636
H    0.1866867  -4.3965245  -1.5226999
O   -2.6741777   3.9866954  -0.4081712
H   -2.4439016   4.4765717  -1.1973768
H   -3.4449074   4.4367199  -0.0627656
O    0.5128947  -4.1428325   0.2826321
H   -0.2443669  -3.7111331   0.6776535
H    0.7081819  -4.8712657   0.8717834
O    1.4742826   0.2690992   0.1592159
H    2.1418588   0.8906759   0.4487599
H    1.9265149  -0.5739083   0.1332234
O    0.6128991   0.2716179  -2.5318935
H    1.0415252  -0.5276619  -2.8373158
H    0.9492942   0.4005058  -1.6452834
O    2.5048586  -2.1278670  -0.2146305
H    1.9330817  -2.8328164   0.0886328
H    2.5136771  -2.2190950  -1.1672327
O   -2.7445645   1.1928865  -0.3550890
H   -2.7466275   2.1477397  -0.4191396
H   -2.1231031   1.0008392   0.3468760
O   -1.8918491  -0.0782529  -2.3711994
H   -2.0901818  -1.0253856  -2.2455437
H   -2.2615877   0.4605634  -1.6465228
H   -0.9330854   0.0728851  -2.4717729
37
   Energy =     -742.4204026857  kJ/mol
O   -1.5522612   0.5055863   3.6688796
H   -2.3187265   0.0651566   4.0354909
H   -1.4597898   0.1354510   2.7912121
O   -1.2545323   3.2341013   3.1104280
H   -1.5185666   2.3779974   3.4469147
H   -1.7214267   3.8626089   3.6607361
O   -1.4800679   2.8234236   0.3831393
H   -2.2446410   3.1842726  -0.0652658
H   -1.5261441   3.1876718   1.2669105
O    1.8204655   0.1608384   1.9818859
H    0.9042592   0.2538734   1.7215751
H    1.7918261   0.0768278   2.9347622
O    1.6131623   3.1041100   3.3888118
H    1.6206333   2.2858332   3.8850159
H    0.6855300   3.3210413   3.2977604
O    3.2120439  -0.9273639   0.0428728
H    2.7643688  -0.8407747   0.8842649
H    3.5706450  -1.8145910   0.0520727
O    1.0794395   0.5850334   4.6532950
H    0.1362189   0.4340505   4.5950690
H    1.3158541   0.2899094   5.5324203
O    1.0922373   2.5973310  -0.7844437
H    0.2140116   2.8239743  -0.4791508
H    1.0336913   1.6709262  -1.0172476
O   -0.8438722   0.2005134   1.0448294
H   -1.1444875   1.0317964   0.6781550
H   -0.5872124  -0.3188823   0.2831175
O    0.8586477  -0.1847176  -1.2742482
H    1.6995502  -0.5601896  -1.0139502
H    0.7451512  -0.4582362  -2.1842797
O    4.7220587   1.2927799   0.8977741
H    4.4019026   0.5015959   0.4649010
H    5.4636048   1.5755338   0.3629743
O    2.7621128   2.9761014   1.0946548
H    2.3274456   2.9538806   1.9680140
H    3.4974880   2.3363693   1.0482690
H    2.1194514   2.8302973   0.3749929
37
   Energy =     -742.0548498764  kJ/mol
O    1.5157597  -4.4798080   0.8650732
H    1.8491497  -5.0703641   1.5403109
H    1.3022367  -3.6740319   1.3351625
O    2.9234688  -3.4611463  -1.3225042
H    3.7431222  -3.8800043  -1.5843774
H    2.6344000  -3.9572735  -0.5569011
O    2.3066571  -0.9142148  -0.4846499
H    2.8015735  -1.6511039  -0.8422858
H    2.9719337  -0.3387047  -0.1077593
O    0.9151207  -1.9665081   1.6721348
H    1.2326244  -1.5872438   0.8528661
H   -0.0289888  -1.8105312   1.6587308
O    0.6308262  -3.7657918  -3.0254792
H    1.4858811  -3.5841753  -2.6359310
H    0.2245481  -4.3950315  -2.4297891
O   -1.7772849  -1.1651216   1.4057259
H   -2.4048289  -1.1400678   2.1278146
H   -1.6120808  -0.2453470   1.1993920
O   -0.6747638  -4.9880719  -0.7926867
H   -1.0378273  -5.8728828  -0.7588348
H    0.0083286  -4.9832086  -0.1224536
O    0.2146217   0.2254096  -1.9231111
H    1.0514089  -0.0886353  -1.5810377
H   -0.2021075   0.6578147  -1.1779844
O    1.6598259   0.7639068   2.0440577
H    1.9882797   1.2637013   2.7911687
H    1.5370962  -0.1223877   2.3835732
O   -0.6640350   1.2195797   0.6203379
H    0.1313355   1.2619154   1.1508516
H   -1.0278647   2.1037222   0.6624259
O   -2.4539163  -2.7380803  -0.8405650
H   -1.9809226  -3.5457070  -0.6408970
H   -2.3372204  -2.1930885  -0.0626078
O   -1.0261781  -1.8373164  -2.7437420
H   -0.5692262  -1.0233141  -2.4595221
H   -0.3891781  -2.5425350  -2.9652897
H   -1.6673280  -2.1369553  -2.0719318
37
   Energy =     -741.9112400772  kJ/mol
O    2.2924688  -4.4365894  -3.6629518
H    1.6044036  -3.8897616  -4.0416296
H    2.4030829  -5.1513204  -4.2896697
O    4.2506617  -2.5646650  -2.9742388
H    3.7523520  -3.3191325  -3.2877949
H    5.0379418  -2.5542147  -3.5182353
O    4.4339406  -2.9699794  -0.1402884
H    4.5542625  -2.7807559  -1.0706477
H    5.2411749  -2.6644248   0.2730642
O   -0.5780059  -2.7664776  -1.7827498
H   -1.3345191  -2.5106883  -1.2553877
H   -0.3511783  -3.6414480  -1.4683818
O    2.2385591  -0.5870183  -3.3476159
H    1.5978624  -1.1268543  -3.8101481
H    3.0252821  -1.1303862  -3.3067560
O   -2.2251023  -1.7162085   0.2515437
H   -1.7012165  -1.9009278   1.0308214
H   -3.1307130  -1.8331317   0.5379863
O    0.4106206  -2.5450255  -4.2467128
H   -0.1818184  -2.5745966  -3.4957182
H   -0.1672523  -2.4627536  -5.0050963
O    1.8033907  -2.5243247   0.3391660
H    2.7553184  -2.5786337   0.4212357
H    1.5620895  -3.2970745  -0.1712090
O    1.1627247  -4.8209356  -1.1326877
H    1.2777272  -5.6750034  -0.7165219
H    1.6399040  -4.8906168  -1.9593047
O   -0.2782676  -1.9878324   2.1152648
H   -0.2393833  -2.3115816   3.0150013
H    0.5469453  -2.2715038   1.7223202
O   -1.0577342   0.4573049  -0.9261221
H   -1.1835196   1.2965834  -0.4838090
H   -1.5963772  -0.1586042  -0.4297644
O    1.3830936  -0.3573156  -0.9774216
H    1.4949410  -1.2008480  -0.4997933
H    1.7129146  -0.4221796  -1.8934983
H    0.4546733  -0.0577649  -0.9552652
37
   Energy =     -741.8310471373  kJ/mol
O    2.8064911   2.9540873   0.1540749
H    3.6785815   3.3251644   0.0213672
H    2.7071635   2.9087446   1.1048269
O   -0.4824673  -0.1351650   4.2535155
H   -1.0401217  -0.6732390   3.6919558
H   -0.6436325  -0.4641045   5.1376398
O   -0.6206151   0.6806766   0.9177755
H   -0.6881060   0.9343183  -0.0025300
H   -0.6682581   1.5068237   1.3984650
O   -1.7641649  -1.3388391   2.1372600
H   -1.5912620  -0.5789779   1.5817721
H   -2.7084162  -1.4776765   2.0667984
O    0.0091211  -2.8472115   0.6097913
H   -0.6819290  -2.5487441   1.2007382
H    0.1297170  -3.7709740   0.8288133
O    2.2401708   0.4177443  -0.9976754
H    2.5447086   1.2458476  -0.6270640
H    1.3882469   0.6253374  -1.3810578
O   -0.2848302   1.4137042  -1.7456371
H   -0.1622502   2.3619149  -1.7041418
H   -0.7674925   1.2695475  -2.5593368
O    0.3737081   3.8793654  -0.8917458
H    1.2799613   3.7761078  -0.6021009
H    0.3558021   4.7328929  -1.3242056
O   -0.4687933   2.4122890   3.1767397
H   -0.6227733   1.6534357   3.7391303
H   -1.0844708   3.0735727   3.4921699
O    2.1538314  -0.2489108   3.1706668
H    1.2945190  -0.2992967   3.5888710
H    2.3292328   0.6888308   3.0949940
O    2.2575741   2.5837887   2.8647147
H    2.7009875   3.0952751   3.5411890
H    1.3255638   2.7285902   3.0267039
O    2.0757391  -1.3047569   0.8503267
H    1.3039949  -1.8934628   0.7502174
H    2.1032350  -0.6329230   0.1431712
H    2.0934707  -0.8905908   1.7336939
37
   Energy =     -741.8245933735  kJ/mol
O   -3.7654952  -2.0564103  -1.6456055
H   -3.6104057  -1.1819183  -1.2891476
H   -3.4031540  -2.0224634  -2.5307087
O   -3.4869739   0.4614952  -0.4057496
H   -3.6124200   0.4751601   0.5428957
H   -2.6147416   0.8324723  -0.5378027
O   -2.8094658  -2.3952883  -4.2620401
H   -1.9400985  -2.0243406  -4.4118721
H   -2.7055170  -3.3298225  -4.4400615
O    0.2879036  -1.1738699  -1.6883793
H   -0.2208672  -1.8963180  -1.3208575
H    1.1858432  -1.3439355  -1.4044190
O   -1.8792556   1.4652106  -3.9697178
H   -1.3970328   0.6984218  -4.2785015
H   -1.6140400   1.5632832  -3.0554455
O   -5.0496760  -0.9509792  -5.1852374
H   -4.2743520  -1.5033948  -5.0874571
H   -5.6360023  -1.2340849  -4.4838645
O   -0.4542958  -0.9729571  -4.3449964
H   -0.0127354  -1.1101206  -3.5071051
H    0.2388563  -1.0616668  -4.9988481
O   -1.3219500  -3.1804701  -0.8920610
H   -1.2618534  -3.7245780  -0.1070856
H   -2.2500201  -2.9565300  -0.9583036
O   -6.2841813  -1.3620241  -2.6194536
H   -5.6034010  -1.8356866  -2.1419252
H   -7.0927900  -1.8297052  -2.4114207
O   -5.5832767   1.3675117  -2.0785126
H   -6.0400568   0.5276704  -2.1217528
H   -4.9058351   1.2383072  -1.4150140
O   -0.9941689   1.2393345  -1.2620942
H   -0.4302493   0.4663059  -1.2786059
H   -0.4484642   1.9262972  -0.8798118
O   -4.4199281   1.3586550  -4.3372592
H   -3.4539056   1.4139172  -4.2110361
H   -4.6735037   0.5221636  -4.7710415
H   -4.8951519   1.4787238  -3.4934990
37
   Energy =     -741.7462988265  kJ/mol
O   -2.0941813   3.5844766   2.1298100
H   -1.7835014   3.0966991   1.3673125
H   -3.0480113   3.5658555   2.0542261
O   -3.8780431   0.6442600   4.2053051
H   -3.8790779   0.1629214   5.0324467
H   -3.8254473  -0.0345328   3.5327538
O    0.2786740   0.6478340   3.9321040
H    0.4086986   0.4442857   3.0060841
H    0.0786011  -0.1957071   4.3373947
O   -0.7057178  -1.8693569   4.7781754
H   -0.8930391  -2.2383042   3.9152502
H   -0.1154497  -2.5022263   5.1867230
O   -3.7713686  -1.2035852   2.1345280
H   -3.9192171  -0.5999911   1.4067463
H   -4.5364519  -1.7784458   2.1286943
O   -1.4453014   1.7863806   0.0454968
H   -0.8067556   1.1312896   0.3265063
H   -1.1188089   2.0922455  -0.8004941
O    0.2149079  -0.1669799   1.2078761
H    1.0343989  -0.4199626   0.7832758
H   -0.2520776  -0.9919681   1.3389115
O   -4.0637202   0.7208814   0.3897624
H   -4.4534156   1.4292598   0.9018061
H   -3.2126884   1.0626162   0.1162416
O   -3.3080622  -1.3644732   5.9300119
H   -2.4013546  -1.6009114   5.7355137
H   -3.4152574  -1.5684688   6.8588533
O   -4.8351212   2.6382739   2.3815894
H   -5.6537053   3.1332475   2.4093832
H   -4.8479815   2.1083599   3.1783811
O   -1.3162047  -2.3120041   2.0757025
H   -2.2255299  -2.0202320   2.0136703
H   -1.3080743  -3.1656192   1.6431214
O   -1.7809246   2.1007656   4.1628119
H   -1.8542963   2.7313879   3.4217872
H   -2.5759450   1.5390067   4.2303047
H   -0.9708883   1.5615051   4.0905284
37
   Energy =     -741.7163972999  kJ/mol
O   -3.1506661  -0.7875558   0.0099482
H   -2.6165097  -1.5414244  -0.2394718
H   -3.4899472  -1.0101226   0.8766682
O   -3.8861501   3.0176498  -1.5064011
H   -4.4713359   3.7645432  -1.3816646
H   -3.3364725   3.2650229  -2.2497128
O    1.0757063  -1.3400875  -3.7132608
H    1.6527549  -1.8463685  -4.2847026
H    1.2857018  -1.6437487  -2.8303434
O    1.1231590   0.7743337  -0.5177458
H    1.2835081   1.1760675  -1.3714140
H    0.2856419   1.1401924  -0.2339083
O   -1.4943574   2.0792476  -3.0741829
H   -1.4080931   1.8159088  -2.1581794
H   -0.6016454   2.0488114  -3.4176800
O   -1.7042125  -1.9590207  -3.7502233
H   -0.7761560  -1.7833467  -3.9041745
H   -1.7365407  -2.3186346  -2.8639480
O    1.2095134   1.4356775  -3.3248750
H    1.2932821   0.5375606  -3.6445939
H    1.9099143   1.9143439  -3.7677840
O    1.1216808  -1.8134720  -1.0055189
H    1.8175582  -2.2370499  -0.5033360
H    1.1396862  -0.9008728  -0.7179605
O   -1.4626966  -2.7110274  -1.0286645
H   -0.5430206  -2.4948780  -0.8759334
H   -1.5330647  -3.6370898  -0.7977789
O   -4.7771817   0.2994437  -2.0548514
H   -4.3919434  -0.1791376  -1.3210922
H   -4.7283928   1.2188419  -1.7937425
O   -1.6186714   1.5182890  -0.3857521
H   -2.1352783   0.7402060  -0.1770529
H   -2.2010240   2.2522997  -0.1909573
O   -3.0145297   0.2104843  -3.8851786
H   -2.4201057   0.9642142  -3.7098591
H   -2.5307122  -0.6364761  -3.8575313
H   -3.7723038   0.2061299  -3.2704061
37
   Energy =     -741.6526445532  kJ/mol
O    3.3029334   6.2785691  -0.6288434
H    3.4121097   7.2256755  -0.5456490
H    3.6920077   5.9211814   0.1691205
O    4.2192342   4.8085889   1.5318973
H    3.6080575   4.7564049   2.2664659
H    5.0690916   4.9770313   1.9383709
O    2.1177261   4.2524792   3.2356497
H    1.9235497   4.6102510   4.1017594
H    2.1437015   3.3049941   3.3677425
O    2.1293005   1.5518934   2.8394382
H    1.2769616   1.3447991   2.4567091
H    2.3081075   0.8243358   3.4348702
O    3.8059473   2.1167675   0.5532931
H    3.3248266   1.8209831   1.3258769
H    4.0496690   3.0202421   0.7537541
O    0.9630929   3.5682399  -2.7231888
H    1.6251766   2.9211760  -2.4806917
H    0.1345799   3.0911123  -2.6811572
O    0.0847768   4.3377725   1.2294997
H   -0.0773301   3.3985727   1.1430333
H    0.7246870   4.4066035   1.9377571
O    2.6067119   1.4834995  -1.7487842
H    3.2815364   1.1381677  -2.3329152
H    3.0822645   1.7436611  -0.9601037
O   -1.2827027   2.0478862  -2.2031083
H   -0.9331450   1.1870222  -1.9738181
H   -1.9537718   1.8669106  -2.8609574
O    0.3792566   0.1474781  -0.9842825
H    1.2318459   0.4540491  -1.2924332
H    0.4441684  -0.8069963  -1.0091104
O   -0.1660804   1.4924542   1.3618890
H   -1.0517189   1.2647044   1.6440692
H   -0.0357187   0.9942955   0.5552323
O    0.9209477   5.3455761  -0.9617954
H    1.8054287   5.7415509  -0.8474150
H    0.9225431   4.6724337  -1.6682388
H    0.5859505   4.9777344  -0.1223581
37
   Energy =     -741.3152307004  kJ/mol
O   -1.1288379  -0.1828526  -1.7475086
H   -0.2304946  -0.3941836  -1.4941911
H   -1.6315649  -0.9660453  -1.5245152
O   -0.8382245   0.8974817  -4.3567651
H    0.1138607   0.9844701  -4.3141265
H   -1.0760653   0.4603089  -3.5393528
O    1.3352969   2.5524650  -0.3063741
H    1.6270588   2.7597722   0.5811787
H    1.5532455   1.6276546  -0.4207218
O    1.6345666  -0.0094530  -1.3440454
H    2.2451964  -0.6944896  -1.0725545
H    1.9191635   0.2299625  -2.2258255
O    2.0290713   3.6939428  -2.7159039
H    2.7767467   4.2911851  -2.7274925
H    1.9166548   3.4681194  -1.7927476
O   -1.4313624   6.2299367  -1.5146680
H   -1.6749494   7.1551278  -1.5378658
H   -2.2303612   5.7781786  -1.2438050
O    1.9583759   1.1668751  -3.8025897
H    2.5825908   0.9655601  -4.4994966
H    2.1272591   2.0837847  -3.5867043
O   -1.3969449   2.5996229  -1.2461407
H   -1.4964783   1.6492062  -1.2976431
H   -0.5563989   2.7294209  -0.8074082
O   -0.3235435   5.0129857  -3.7136383
H   -0.7253438   5.4882291  -2.9866229
H    0.4565172   4.6088169  -3.3341596
O   -4.1984375   3.3424154  -3.3974181
H   -4.1146692   3.7715240  -2.5461251
H   -4.8719920   3.8456330  -3.8545261
O   -3.4134183   4.3140210  -0.9408925
H   -3.9525681   4.2732005  -0.1512708
H   -2.7554577   3.6300719  -0.8177958
O   -1.8879820   3.2197270  -4.5456204
H   -1.2875821   3.9097296  -4.2056174
H   -1.4964991   2.3309534  -4.4507086
H   -2.7634024   3.2690898  -4.1173820
37
   Energy =     -740.9335959919  kJ/mol
O   -0.4448556  -0.1687821  -0.3980343
H   -0.2504545   0.3952918   0.3502171
H    0.2113168   0.0673697  -1.0534131
O   -3.4270517  -2.9310790  -2.5192552
H   -3.3148620  -2.1456114  -1.9841801
H   -2.7117659  -3.5078305  -2.2517197
O    0.5973632  -4.1807783  -3.7900271
H    0.8967550  -4.9854890  -4.2127049
H   -0.0412762  -4.4742072  -3.1404961
O   -3.0118959  -0.2802519  -1.5183820
H   -2.1889904  -0.1535657  -1.0465468
H   -3.6768984   0.1063684  -0.9490423
O   -1.2070232  -4.4997789  -1.7808457
H   -0.7496267  -4.0219573  -1.0892345
H   -1.4570485  -5.3293153  -1.3743879
O   -0.0611886   0.2026497  -4.8470568
H    0.3410345   0.7756678  -5.4995276
H    0.5261166   0.2484579  -4.0928516
O    0.2557073  -2.9618281  -0.1827859
H   -0.0669094  -2.0656661  -0.0897078
H    1.0797293  -2.8717357  -0.6610350
O    1.4457193   0.0385819  -2.4724472
H    1.8366323  -0.8347637  -2.4549626
H    2.1879359   0.6355743  -2.3798962
O   -0.7334857  -2.4660407  -5.6157768
H   -0.2904870  -3.0888718  -5.0398560
H   -0.3157692  -1.6259136  -5.4272282
O    2.2461857  -2.5824622  -2.2468877
H    1.8230167  -3.1788805  -2.8641920
H    3.1589929  -2.8689963  -2.2238152
O   -2.8649177   0.5294065  -4.2590137
H   -1.9295211   0.6449281  -4.4249633
H   -2.9348954   0.4773809  -3.3059934
O   -3.1079619  -1.9419742  -4.8382504
H   -3.2929000  -2.3967407  -3.9949409
H   -3.1562563  -0.9727099  -4.7363685
H   -2.2479850  -2.2171417  -5.2082616
37
   Energy =     -740.4630163033  kJ/mol
O   -1.5144087   0.4952946   3.7482689
H   -2.2975389   0.1137414   4.1444702
H   -1.4743485   0.1073844   2.8743284
O   -1.2211025   3.2753710   2.9266053
H   -1.4584176   2.4501768   3.3492012
H   -0.3007622   3.4055883   3.1543520
O   -1.4855468   2.7114240   0.3387675
H   -1.4851811   3.0898421   1.2177731
H   -2.2490716   3.0987236  -0.0888774
O    1.7494903   0.3105676   2.0131548
H    0.8370934   0.3054702   1.7244382
H    1.7036402   0.1538919   2.9561297
O    1.6357630   3.0766459   3.4804570
H    2.0777707   3.7076292   4.0482074
H    1.5850802   2.2771589   4.0040056
O    3.1879892  -0.8766828   0.1401620
H    2.7208488  -0.7136847   0.9593462
H    3.5365587  -1.7628899   0.2349645
O    1.0600708   0.6492830   4.7017422
H    0.1179439   0.5026587   4.6195872
H    1.2830993   0.2991341   5.5640097
O    1.0434120   2.5406005  -0.7769676
H    0.1629271   2.7562303  -0.4702079
H    0.9960947   1.6135234  -1.0096483
O   -0.8682345   0.1413197   1.0929912
H   -1.1887905   0.9630653   0.7217374
H   -0.6560652  -0.3990651   0.3321892
O    0.8383397  -0.2443751  -1.2601402
H    0.7356234  -0.5222042  -2.1701466
H    1.6810498  -0.6097064  -0.9913949
O    4.7364080   1.3626487   0.7306293
H    4.3995066   0.5380442   0.3808062
H    5.4040803   1.6352115   0.1015232
O    2.7233536   2.9369018   1.0470446
H    2.3252213   2.8413437   1.9327900
H    3.4973765   2.3521838   0.9413137
H    2.0644960   2.7835368   0.3437868
37
   Energy =     -740.1293514358  kJ/mol
O   -0.4446624  -1.6929152  -4.0064326
H   -0.9293217  -0.8738591  -3.9059159
H   -1.0944887  -2.3772760  -3.8476019
O   -2.6350683  -3.3906538  -3.3126640
H   -3.0313161  -3.9598054  -3.9721375
H   -3.3206018  -2.7582118  -3.0983928
O   -1.2335953  -3.6776976  -0.8825009
H   -1.3927379  -2.7355621  -0.9364029
H   -1.7460908  -4.0490593  -1.6003380
O   -2.1936478  -1.1063981  -0.2506967
H   -1.7860542  -0.2405403  -0.2536878
H   -2.1517499  -1.3881590   0.6629261
O   -1.3384317  -2.9408733   1.7587852
H   -1.4537129  -3.6072488   1.0816551
H   -1.6323414  -3.3646237   2.5649515
O   -2.1153721   0.5641753  -3.4394892
H   -2.3604654   1.1252093  -4.1750308
H   -2.9277552   0.1219162  -3.1939455
O    1.5324752  -3.8698015  -1.0830663
H    0.5847642  -4.0018790  -1.0672384
H    1.7372710  -3.4979833  -0.2253594
O   -3.9691510  -1.1504506  -2.2881337
H   -4.9070375  -1.0200626  -2.1495004
H   -3.5931601  -1.1426471  -1.4081216
O    1.5307325   0.0062025  -0.7500073
H    0.7354180   0.5310812  -0.8384854
H    1.3778719  -0.5320122   0.0264010
O   -0.9972723   1.2696269  -1.0014262
H   -1.1072849   2.1717810  -0.7016489
H   -1.3463114   1.2686362  -1.8925053
O    1.2995424  -2.0840936   1.1990719
H    1.8784195  -2.0273994   1.9590313
H    0.4541763  -2.3495399   1.5606595
O    1.6562888  -1.8021820  -2.5412047
H    1.7080723  -2.6512590  -2.0631123
H    0.8662724  -1.7647525  -3.1127454
H    1.6842014  -1.0460786  -1.9249952
37
   Energy =     -740.0506946994  kJ/mol
O    1.1215058  -1.3837007   3.8810245
H    0.8936662  -2.0838246   4.4923893
H    1.6367945  -0.7683133   4.4022031
O    1.5713348   0.0529380  -0.2291499
H    1.9214864  -0.6314227   0.3408462
H    2.1442260   0.8050495  -0.0809096
O    1.4960321   3.8431804   1.6901041
H    1.7456178   4.7669283   1.7058565
H    2.2176027   3.4073718   1.2370500
O    2.7661191  -1.6635851   1.7073562
H    2.9880718  -2.5568198   1.4452112
H    2.1630856  -1.7721083   2.4424919
O    3.3889679   2.1117247   0.5709178
H    3.8811870   1.6379862   1.2410994
H    4.0473320   2.3662681  -0.0753141
O   -1.9269216   2.2045365   3.5004336
H   -2.5637996   2.5676796   4.1155471
H   -1.0803864   2.3326026   3.9280181
O    4.4088694   0.3644144   2.5419077
H    5.3485084   0.1884714   2.5863368
H    4.0264017  -0.4533129   2.2242731
O    2.8491207   0.5566426   4.8884779
H    3.5449247   0.5642062   4.2314766
H    3.3099411   0.5931011   5.7264318
O   -1.1343677   3.0530814   0.8784781
H   -1.5498156   3.0112766   1.7395859
H   -0.2668652   3.4198226   1.0481587
O    0.7243442   2.1339294   3.7892235
H    1.4457104   1.8262258   4.3376764
H    1.1201587   2.7936864   3.2200990
O   -1.3487018  -0.4602154   2.7071718
H   -1.6966765   0.3169602   3.1439358
H   -0.5199349  -0.6349569   3.1526627
O   -0.8504539   0.5659874   0.4330317
H   -1.0820651   0.1018387   1.2595351
H   -0.9960017   1.5274975   0.5136527
H    0.0650482   0.3677037   0.1596727
37
   Energy =     -739.9120025154  kJ/mol
O    0.2985133   1.6601590  -1.8206121
H    0.8597859   1.8745429  -1.0757202
H    0.9076346   1.4896542  -2.5387699
O   -1.3433450   2.4146461   4.6866580
H   -1.8862961   2.9649431   4.1225404
H   -1.8738712   1.6335194   4.8423318
O   -0.5106786  -0.9654105   3.2326096
H   -1.3393429  -0.7861150   3.6764787
H    0.0938675  -0.3093222   3.5789094
O   -2.8521520  -0.0089619   4.4774151
H   -3.5298316   0.2456269   3.8514869
H   -3.3182549  -0.5137586   5.1435830
O   -3.1689649   3.6575504   2.8035950
H   -3.6133463   4.4607161   3.0743369
H   -2.6822382   3.9058086   2.0179002
O   -2.2867804   2.4654757  -1.5202997
H   -1.4312241   2.1836671  -1.8435002
H   -2.7661636   2.7264511  -2.3063880
O   -3.0495742   0.2379762   0.1203261
H   -3.0055635   0.9628674  -0.5029291
H   -3.5637264   0.5807322   0.8510909
O   -1.5330470   4.0071917   0.5978225
H   -1.2336940   4.8814721   0.3490800
H   -1.8837780   3.6345602  -0.2108707
O    0.9244255   1.4931407   3.6019676
H    1.6991789   1.6536054   4.1403535
H    0.2135138   1.9335935   4.0672172
O    0.5543312   2.1167937   0.9325775
H    0.8879577   2.0564315   1.8275082
H   -0.0951435   2.8188988   0.9654764
O   -4.3562970   1.1990408   2.4357459
H   -4.1187701   2.1166883   2.5674861
H   -5.3127299   1.2011043   2.4028375
O   -0.6474414  -0.1786966   0.8409802
H   -0.1514890   0.6599236   0.7868232
H   -0.5985443  -0.5622670   1.7368979
H   -1.5731700  -0.0621913   0.5552552
37
   Energy =     -739.8171093745  kJ/mol
O   -2.3705993   4.0464134  -1.8273433
H   -2.7990280   4.4867566  -2.5610993
H   -1.4430500   4.2593164  -1.9282189
O    0.3437978   4.2018648  -1.7634492
H    0.9103492   4.6750880  -2.3724899
H    0.5712463   3.2809899  -1.8903665
O    2.5155362   5.2364145  -3.3589923
H    2.5411726   5.2947180  -4.3138718
H    2.9210321   6.0493278  -3.0579999
O    0.7857387   1.5371071  -2.1072260
H   -0.1019424   1.2454413  -2.3141189
H    1.0070915   1.0766689  -1.2979974
O   -2.8913850   4.9362536   0.7801676
H   -2.9037396   4.6738581  -0.1400754
H   -3.7961183   4.8279656   1.0727124
O    1.4680866   0.4824106   0.3907888
H    1.8456294  -0.3847702   0.5367689
H    2.1665582   1.0914875   0.6295647
O   -2.0274498   1.2710207  -1.6191086
H   -2.7390686   0.6979698  -1.9038235
H   -2.3481895   2.1559344  -1.7920394
O    1.1430076   4.5295610   0.8836486
H    1.8973287   3.9444436   0.9506463
H    0.9235122   4.5323689  -0.0478368
O    3.4274924   2.7209831  -2.1421060
H    3.3258463   3.5652695  -2.5810818
H    2.7240097   2.1789274  -2.4986716
O    3.1846611   2.6065489   0.5500716
H    4.0229070   2.6556173   1.0091874
H    3.4121167   2.6973873  -0.3750574
O   -1.1659704   1.1904521   1.0911988
H   -0.2778097   0.8480497   0.9922924
H   -1.5326774   1.1650972   0.2076071
O   -0.9799089   3.5906819   1.8740192
H   -1.0618977   2.6538673   1.6135543
H   -0.1318445   3.9690531   1.5743401
H   -1.7362581   4.1159185   1.5511444
37
   Energy =     -739.2367021233  kJ/mol
O   -2.9410981   0.1821206   0.5567999
H   -3.8845519   0.0251872   0.5902394
H   -2.5493132  -0.6777722   0.7082603
O    0.7588926   0.5096975   0.9405337
H    0.8903826   0.7479019   1.8580413
H    0.1870798  -0.2570722   0.9712857
O   -2.8817759   1.3178312   3.0847986
H   -2.3395906   2.0789380   3.2912028
H   -2.6703326   1.1124230   2.1743314
O   -1.3481988  -0.6902880   4.0744244
H   -2.0457678  -0.0540595   3.9180209
H   -1.6271121  -1.1645023   4.8574821
O   -0.9320300   3.2696782   3.6207702
H   -0.2023540   2.6765345   3.7985479
H   -0.9228865   3.8871696   4.3518461
O   -3.6078870   3.6764049  -0.0604605
H   -4.2224422   3.1592158   0.4598169
H   -4.1253784   4.4163643  -0.3775000
O    0.7591840   1.0767645   3.7433258
H    0.1888881   0.3815331   4.0708422
H    1.5783337   0.9618258   4.2246096
O   -1.0783004  -1.6327568   1.4608626
H   -0.8391219  -2.5409756   1.2770597
H   -1.1512393  -1.5920767   2.4142126
O   -1.0158644   4.2888580   0.9811044
H   -1.9513223   4.2058942   0.7970206
H   -0.9317369   4.0565476   1.9056615
O   -2.2284738   1.7194620  -1.6683317
H   -2.8010429   2.4503210  -1.4362519
H   -2.4966421   1.0099086  -1.0848328
O   -5.1278611   1.8940694   1.4918552
H   -6.0488515   2.0177337   1.7206236
H   -4.6804334   1.8119155   2.3338235
O   -0.0925828   2.4465252  -0.5139298
H   -0.8363129   2.1604839  -1.0771629
H   -0.3405633   3.2110074   0.0394763
H    0.2441643   1.7095909   0.0298669
37
   Energy =     -738.7922014638  kJ/mol
O   -0.7678958  -2.7146290  -1.9851189
H   -0.9476975  -3.6400820  -1.8206215
H   -0.0780357  -2.7184371  -2.6483910
O   -2.7268735  -0.9099704  -3.0372591
H   -2.2007726  -1.5641106  -2.5777269
H   -2.2980429  -0.8110376  -3.8870637
O    1.1449759   0.5731363  -2.7457019
H    1.5975897   1.2355789  -2.2240107
H    0.7224829   1.0678900  -3.4475350
O    1.0802150  -1.8749864  -3.9123626
H    1.4252470  -1.0898257  -3.4877134
H    1.8548249  -2.3278422  -4.2451574
O   -0.2163405   1.8238407  -4.8367476
H    0.1792094   2.3197405  -5.5533193
H   -0.5925570   1.0515230  -5.2584558
O    0.5849862   1.5537848   1.2507322
H    0.6937737   0.6455375   0.9694789
H    1.1041763   1.6207052   2.0518655
O   -1.0481199  -0.7593059  -5.3482740
H   -1.3445705  -1.1801844  -6.1550141
H   -0.2891797  -1.2737969  -5.0741209
O   -0.0582142  -0.4935448  -0.4194409
H   -0.2397161  -1.4133684  -0.6113601
H    0.1836123  -0.1152871  -1.2645990
O   -1.3947145   3.0254724  -2.5520374
H   -1.0926535   2.7628723  -3.4213196
H   -0.6005379   3.0472416  -2.0185012
O    1.0766754   2.8917924  -1.1243788
H    1.5559505   3.7155976  -1.0378235
H    0.9677631   2.5819799  -0.2254875
O   -2.3014540   0.7049569   0.6693744
H   -1.4771512   0.2807384   0.4318565
H   -2.0434309   1.4269242   1.2421210
O   -3.0137976   1.2590064  -1.7009287
H   -2.8567660   1.0906332  -0.7526792
H   -2.4213559   1.9562849  -2.0400469
H   -2.9330736   0.4396005  -2.2246112
37
   Energy =     -738.4036595716  kJ/mol
O   -1.1330754  -2.9319567   4.3106458
H   -1.9186309  -3.4294065   4.5371351
H   -0.4091659  -3.5312307   4.4914138
O   -0.2169922  -0.6526639   5.5035740
H   -0.5607087  -0.4135959   6.3641301
H   -0.6997598  -1.4433537   5.2635816
O   -0.2190160   0.6545948   3.1169148
H   -0.3027853   0.4286735   4.0430863
H   -0.9220938   1.2843578   2.9590178
O    1.9788712  -3.8318321   2.1348349
H    1.4927922  -3.0284526   1.9500108
H    2.8919755  -3.6056433   1.9589642
O    2.4484153  -1.6334542   5.2629049
H    2.1900315  -2.5460020   5.1350552
H    1.6274257  -1.1738871   5.4379062
O    3.9661928  -1.6356364  -0.6655374
H    3.0388760  -1.3997440  -0.6825522
H    4.1037089  -2.1268625  -1.4752519
O    1.3063565  -4.1222398   4.6704101
H    1.6197452  -4.2394214   3.7738014
H    1.5155348  -4.9475068   5.1074799
O    2.3115220   0.8913836   1.9493626
H    2.0667986   0.4893749   1.1160855
H    1.4816797   1.0116894   2.4105995
O   -0.0040841  -1.8129534   1.7873723
H   -0.1232357  -0.9999667   2.2779910
H   -0.6572771  -2.4104932   2.1508777
O    1.3697385  -0.6542693  -0.2692100
H    0.9016285  -0.2679038  -1.0091060
H    0.7156557  -1.1957298   0.1722053
O    4.5315565  -2.5922417   1.7395095
H    4.4835606  -2.2949370   0.8311277
H    5.4263290  -2.9168673   1.8387653
O    3.7504635  -0.6743953   3.3121803
H    3.2107334  -0.0476736   2.7943995
H    3.2427365  -1.0484200   4.0568308
H    4.1183973  -1.3780721   2.7450389
37
   Energy =     -738.3957650301  kJ/mol
O    0.5470847   4.2839853  -1.0768305
H    1.2545495   4.8366047  -0.7452335
H    0.8085552   3.3935393  -0.8431847
O   -1.9369496   4.0607121  -0.0063258
H   -2.5091696   4.7898540  -0.2445856
H   -1.0793511   4.3053889  -0.3534704
O   -1.3479359   3.1575571   2.6585023
H   -2.0091225   3.3337955   3.3275491
H   -1.6826411   3.5869018   1.8714274
O    0.4758948   1.7110094  -0.5236880
H    0.4283350   1.3431572   0.3585104
H    0.7310250   0.9735673  -1.0777087
O   -1.3563812   1.4359503  -3.3770237
H   -0.5438273   0.9618078  -3.2015351
H   -1.0711084   2.3054002  -3.6572513
O   -1.4645156  -1.9179338  -1.7502399
H   -1.5010199  -2.8713303  -1.6757159
H   -2.1010006  -1.7060705  -2.4327734
O   -0.5998754   4.0364078  -3.6312363
H   -0.2417171   4.5229187  -4.3734500
H   -0.0325192   4.2681122  -2.8962049
O   -2.3619632  -0.1924239   0.3352412
H   -2.0469671  -0.9091013  -0.2152152
H   -1.6526806  -0.0395750   0.9592657
O   -0.3025695   0.7425896   1.9761828
H   -0.6606774   1.5309663   2.3837024
H    0.1704819   0.3015818   2.6815804
O   -3.0810695  -0.7351990  -3.5755543
H   -3.6115249  -1.0485430  -4.3078683
H   -2.6445860   0.0468513  -3.9127941
O    0.6237333  -0.2987533  -2.4833221
H    1.3549448  -0.6859732  -2.9641982
H    0.0614280  -1.0411435  -2.2630480
O   -2.6229499   1.8061754  -1.1786421
H   -2.3546130   2.6346683  -0.7384370
H   -2.1300142   1.6705863  -2.0097953
H   -2.5280695   1.0404747  -0.5812430
37
   Energy =     -737.7516571784  kJ/mol
O   -3.7414389   2.7718345   3.5443058
H   -3.9388715   3.5027747   4.1296245
H   -2.7855067   2.7451031   3.5078316
O   -4.5598500   2.1975782   1.0640195
H   -5.1714653   2.8065740   0.6506165
H   -4.4202261   2.5556924   1.9404387
O   -3.0683542  -1.7049766   3.0273460
H   -3.7583732  -1.2117121   2.5841584
H   -2.9322113  -2.4753269   2.4760958
O   -1.8755825   2.0709555   0.2033669
H   -2.8181944   2.1672149   0.3377850
H   -1.4948240   2.2016907   1.0715734
O    0.4199745  -1.2703821   1.0424118
H    0.1174591  -1.0746972   1.9290026
H    0.4473131  -2.2262097   1.0037142
O    0.2135545  -4.1800427   0.7529162
H    0.5083958  -4.4507469  -0.1163588
H    0.7255788  -4.7165107   1.3578000
O   -2.6027663  -3.8330675   1.1115523
H   -3.0870230  -4.6567107   1.1659458
H   -1.6895506  -4.0982965   1.0041194
O   -3.3564635  -1.7159021  -0.6292270
H   -4.0264407  -1.2920431  -0.0931997
H   -3.1583068  -2.5297553  -0.1663791
O   -0.7626700  -0.4667040   3.4224325
H   -0.4568401  -0.7105601   4.2958474
H   -1.6265116  -0.8719413   3.3488692
O   -4.9861511  -0.5048126   1.2881664
H   -4.9657143   0.4499495   1.2260130
H   -5.9106785  -0.7173018   1.4144545
O   -1.0751932   2.2200314   2.8963393
H   -0.8965780   1.3213950   3.1727457
H   -0.2872280   2.7064656   3.1378841
O   -1.2798292  -0.2561353  -0.5826551
H   -2.0771756  -0.8165938  -0.6307231
H   -1.5025153   0.6547678  -0.3127436
H   -0.6073123  -0.6462344   0.0070307
37
   Energy =     -737.7226024968  kJ/mol
O    1.0361168   1.1522621  -2.0311253
H    1.4495261   0.6685327  -2.7459328
H    1.5719401   0.9513836  -1.2640579
O   -0.4351835   1.9902797   5.0071413
H   -0.3310793   2.2081127   5.9331879
H   -1.3342830   1.6703731   4.9355098
O   -1.4806023  -0.9387164   2.6778503
H   -0.6354666  -0.7952735   3.1033160
H   -2.0869957  -0.3689259   3.1505841
O   -2.9070997   1.0171349   4.1379419
H   -3.6797129   0.7529671   4.6370768
H   -3.2349681   1.6624997   3.5119564
O   -0.6341071   3.1819291   2.5066266
H   -0.0401258   3.7810052   2.0548022
H   -0.3267498   3.1774211   3.4129171
O   -0.6432321   3.2949542  -1.6948194
H   -0.8648276   3.8180983  -2.4649277
H   -0.0993946   2.5849747  -2.0354380
O   -2.6639633   1.7609974  -0.3455081
H   -2.9840483   2.2297433   0.4249944
H   -2.1610663   2.4139926  -0.8318651
O    0.9799130   3.9944879   0.4290409
H    1.7143532   4.5700714   0.2165497
H    0.4499497   3.9776657  -0.3676442
O    1.0506481   0.1908765   3.4493803
H    1.7419384  -0.2680455   3.9262026
H    0.7054456   0.8244558   4.0780804
O    1.3496125   1.2186646   0.7779516
H    1.2469469   2.1695888   0.8104187
H    1.4735684   0.9594099   1.6907896
O   -3.2453162   2.9285438   2.1721866
H   -3.8274465   3.6828286   2.2617973
H   -2.3681506   3.2843596   2.3129942
O   -0.9411600   0.0592143   0.4047870
H   -0.0670229   0.4868481   0.4768929
H   -1.1958236  -0.3705251   1.2430329
H   -1.6223986   0.6925276   0.1098060
37
   Energy =     -737.5673066834  kJ/mol
O    1.0886200  -2.4648246  -0.2230439
H    1.1120520  -3.4215115  -0.2158102
H    0.9648224  -2.2209064   0.6940326
O    2.8480966  -0.6225816  -1.2802675
H    3.7828895  -0.7703638  -1.1382329
H    2.4246854  -1.4022042  -0.9214322
O    1.4705259   1.5719867  -0.5758818
H    2.0419063   0.8517618  -0.8416859
H    1.8236135   2.3378622  -1.0282258
O    0.5787856  -1.5136163   2.2109090
H    0.7781789  -0.5782216   2.2445286
H   -0.3546534  -1.5674541   2.4149784
O    0.6902447  -5.1733651  -0.0141857
H    1.1765192  -5.8963234  -0.4100640
H   -0.2289258  -5.4228970  -0.1075164
O   -2.2895620  -1.3251371   2.4428492
H   -2.7587043  -1.4236907   3.2711269
H   -2.3407555  -0.3895933   2.2479433
O   -2.2098529  -5.5624861   0.0351939
H   -2.6700247  -5.9305637  -0.7188698
H   -2.4405455  -6.1401624   0.7624644
O   -1.1893046   0.8106269  -1.1128882
H   -0.2914777   1.1394453  -1.0724334
H   -1.5659424   1.0360791  -0.2624962
O    0.7963370   1.3564357   2.0525781
H    1.3292435   1.8417615   2.6821183
H    1.1898327   1.5535521   1.2027796
O   -1.8984576   1.2941925   1.6070553
H   -1.0203205   1.5136837   1.9177805
H   -2.4300612   2.0577889   1.8310406
O   -2.9496714  -2.7483317   0.1096726
H   -2.7778337  -3.6807881   0.2394728
H   -2.8427569  -2.3614428   0.9784289
O   -1.0855649  -1.7141490  -1.2879251
H   -1.1413871  -0.7401618  -1.2674700
H   -0.2286004  -2.0274763  -0.9420590
H   -1.8316124  -2.1221392  -0.8092365
37
   Energy =     -737.4814076050  kJ/mol
O   -4.1225294   0.4988776  -0.4303930
H   -3.3551234   1.0673381  -0.4919721
H   -4.7980101   1.0496420  -0.0351266
O   -5.3997677   2.1259227   1.5705770
H   -5.8756406   2.9552172   1.6114053
H   -4.5417951   2.3228827   1.9459981
O   -4.0962203  -1.5655055  -2.1229060
H   -4.5970672  -1.5156508  -2.9368581
H   -4.2585564  -0.7278032  -1.6896012
O   -6.4250333  -0.3537846   2.1795356
H   -6.1660185   0.5655631   2.1198501
H   -6.9508295  -0.4036007   2.9776007
O   -2.0662598  -4.8454497  -0.7388777
H   -1.5354460  -5.2756081  -0.0687646
H   -2.2180751  -5.5237454  -1.3966909
O   -0.5311995  -0.4944658   0.1488441
H    0.4056722  -0.6492850   0.2678129
H   -0.7917233  -1.1124528  -0.5338496
O   -1.6726411   1.9219549  -0.2202424
H   -1.0872475   1.1648794  -0.2187530
H   -1.2810451   2.5268088  -0.8500484
O   -2.2115338  -0.6519257   2.3906956
H   -2.3962123   0.2825841   2.4825467
H   -1.6223294  -0.7072783   1.6386148
O   -1.3652587  -2.1733617  -1.7326662
H   -1.4502620  -3.0842187  -1.4516585
H   -2.2442892  -1.9281247  -2.0207900
O   -2.7143050   2.1766914   2.2925219
H   -2.2332142   2.3279818   1.4791867
H   -2.2816372   2.7384242   2.9352552
O   -4.4495788  -3.3553759  -0.0346171
H   -3.6991558  -3.9384141  -0.1476787
H   -4.4369494  -2.7948854  -0.8102086
O   -4.3842000  -1.9261751   2.0637288
H   -5.1596742  -1.3358361   2.1119507
H   -4.3961441  -2.4612155   1.2477787
H   -3.5512156  -1.4247390   2.1467018
37
   Energy =     -736.9438090102  kJ/mol
O   -3.0108979  -0.8071822  -2.1638023
H   -3.8156207  -0.3727935  -1.8817050
H   -2.3111824  -0.3263346  -1.7221745
O   -5.4756993   0.7557021  -2.0588049
H   -5.5145991   1.6078397  -1.6249852
H   -6.3371398   0.3684115  -1.9046057
O    0.7987860  -3.5377645  -4.4778728
H    0.7022561  -3.8609214  -3.5822709
H    1.2360036  -4.2500104  -4.9441323
O    1.1825017  -1.2936363  -1.2491694
H    0.8502578  -2.1904462  -1.2837709
H    1.6130792  -1.1645155  -2.0940257
O   -0.4106869   0.7568025  -4.0741002
H   -0.5493418   0.8095164  -3.1286653
H    0.4017038   0.2601646  -4.1701393
O   -1.9474181  -3.0131601  -5.0203443
H   -1.0161310  -3.2327295  -5.0017742
H   -2.2725150  -3.2733839  -4.1586908
O    1.8314188  -0.9812531  -4.0176994
H    1.6274662  -1.8550011  -4.3505943
H    2.6761076  -0.7652823  -4.4122987
O    0.1208786  -3.8992077  -1.8367819
H   -0.8343321  -3.8407475  -1.8392509
H    0.3152917  -4.6253894  -1.2445701
O   -2.5489903  -3.4431096  -2.2975349
H   -2.8094151  -2.5453216  -2.0925791
H   -3.2693445  -3.9822484  -1.9715435
O   -4.6841047   0.3002749  -4.7864361
H   -4.9939528   0.9983006  -5.3631557
H   -4.9132395   0.5970783  -3.9059497
O   -0.7531556   0.5118971  -1.3113766
H   -0.6247501   1.2046343  -0.6637051
H   -0.0506330  -0.1138269  -1.1359263
O   -2.2419740  -0.5027350  -5.2702510
H   -3.1368615  -0.2129963  -5.0106100
H   -1.5548453  -0.0184958  -4.7747186
H   -2.1384407  -1.4677230  -5.1689363
37
   Energy =     -736.6955069513  kJ/mol
O   -2.1143134  -1.2085939  -2.6857798
H   -2.2040852  -1.0280954  -3.6213078
H   -1.1716742  -1.1743782  -2.5241879
O   -2.0538803  -3.9395677   0.3778279
H   -2.1787426  -3.0962706   0.8126964
H   -1.1212947  -4.1274514   0.4819198
O    1.3709944  -3.9666989  -2.1217285
H    1.3437148  -4.1567838  -1.1841920
H    2.2527150  -4.2216561  -2.3926842
O   -2.0495588  -1.3170989   1.4287262
H   -2.4643544  -1.1693440   2.2784111
H   -2.5413219  -0.7637927   0.8222011
O    0.7934424  -4.0199172   0.5877598
H    0.9203009  -3.1113898   0.8604065
H    1.2076273  -4.5376011   1.2779088
O   -0.7689157  -3.5588653  -5.8095038
H   -0.8626867  -3.9743984  -6.6664697
H   -1.3080851  -2.7701525  -5.8649990
O    0.6106687  -1.2972830   0.8354585
H   -0.2713647  -1.1429976   1.1731927
H    1.1596822  -0.6669737   1.3014474
O   -2.1691821  -0.9831442  -5.5608680
H   -3.0202404  -0.8437256  -5.9757337
H   -1.6090464  -0.2987071  -5.9264432
O   -0.9098354  -4.9943922  -3.4335956
H   -0.0607059  -4.7732955  -3.0515658
H   -0.8852387  -4.6120898  -4.3105740
O    0.4448832  -1.2650237  -2.0437907
H    0.5493209  -1.1287888  -1.1023110
H    0.8365547  -2.1228147  -2.2070067
O   -3.3336574   0.0324912  -0.5163785
H   -2.9683618  -0.2034993  -1.3688566
H   -3.4549336   0.9807047  -0.5614831
O   -2.5685900  -3.6747557  -2.0942516
H   -2.4908864  -2.7343798  -2.3429301
H   -1.9723828  -4.2330712  -2.6281115
H   -2.4137996  -3.8029047  -1.1393677
37
   Energy =     -736.1805766300  kJ/mol
O   -1.6105107  -0.2928325   3.2605182
H   -1.7766749  -1.0131622   3.8682731
H   -1.6704852  -0.6922365   2.3929176
O   -3.0766892   2.0742338   3.1744076
H   -2.6957791   1.2129576   3.3445904
H   -3.4213132   2.3558306   4.0216318
O   -4.4851278   2.1838938   0.7666175
H   -4.1777504   2.1423196   1.6719583
H   -5.4353246   2.2713532   0.8396118
O    1.1114580   0.0308836   0.3075015
H    1.1689286   0.4593064   1.1613179
H    0.2615729  -0.4089640   0.3164773
O   -0.7831447   3.5256253   2.2722606
H   -1.6461473   3.1899237   2.5138847
H   -0.1779873   2.8219790   2.5057510
O    1.3935272   1.7023458  -1.7603141
H    1.8779379   1.2725813  -2.4649417
H    1.3843192   1.0613117  -1.0497919
O    0.7122492   1.2144639   2.9003138
H    0.0611748   0.6139887   3.2627815
H    1.4033574   1.2466404   3.5615139
O   -1.2652196   2.5933454  -1.8100192
H   -0.4514912   2.1136756  -1.9636884
H   -1.8791332   1.9298921  -1.4957086
O   -1.5409939  -1.0830861   0.6367677
H   -2.1508311  -0.5876630   0.0904108
H   -1.6645385  -1.9936082   0.3693027
O   -3.0736883   0.6034794  -0.8712369
H   -3.6860741   1.0975550  -0.3265130
H   -3.6049888   0.2839729  -1.6002683
O    2.1059646   4.0876469  -0.5542391
H    2.0983960   3.2961505  -1.0921307
H    2.6207099   4.7163915  -1.0597773
O   -0.4156275   4.2908736  -0.1252389
H   -0.5847062   3.9998111   0.7906654
H    0.5402645   4.3879327  -0.2956370
H   -0.8315292   3.6890184  -0.7709801
37
   Energy =     -736.1458603124  kJ/mol
O   -2.3676421  -1.9883848  -1.3147880
H   -2.3264109  -1.1830201  -1.8300928
H   -1.6733758  -1.8921233  -0.6631904
O   -1.7408410   0.3293705  -2.8144609
H   -2.3677781   1.0401973  -2.9468483
H   -1.0389047   0.7220226  -2.2958464
O    3.9425198  -2.0386669  -1.2239374
H    4.7604671  -1.8517473  -0.7636390
H    3.6978890  -1.2055750  -1.6263860
O   -0.0758083  -1.4703666   0.3277498
H   -0.2196088  -1.4545406   1.2737531
H    0.5829397  -2.1520499   0.1965623
O   -0.9037032  -1.0484225  -5.2330962
H   -1.1675483  -0.5056213  -4.4903958
H    0.0089306  -1.2735780  -5.0534971
O    1.7384682  -1.8589287  -4.4211526
H    2.3879891  -2.0704466  -5.0914018
H    2.1547800  -1.1811626  -3.8890164
O    2.7222476   0.0737862  -2.6245798
H    3.1639555   0.8467316  -2.9757217
H    1.9862990   0.4248671  -2.1236075
O    1.7620084  -3.3683485  -0.3723569
H    2.6090417  -2.9616217  -0.5539036
H    1.9692902  -4.1123268   0.1927818
O    0.7675500  -4.0622698  -2.9584784
H    1.1331341  -3.9490287  -2.0813376
H    1.1471482  -3.3485024  -3.4706233
O   -2.5883670  -3.1379309  -5.2156256
H   -1.9967262  -2.4164654  -5.4284637
H   -2.5606095  -3.7060157  -5.9852751
O    0.4844885   0.7918243  -1.1258901
H    0.3403785   0.0719761  -0.5119665
H    0.5569503   1.5687894  -0.5718814
O   -1.7691825  -3.8691600  -2.9268201
H   -0.7992711  -3.9748756  -2.9436078
H   -2.0406939  -3.1904961  -2.2803819
H   -2.1197835  -3.6722770  -3.8159217
37
   Energy =     -736.1034541725  kJ/mol
O   -3.2209232  -3.8948686   0.2402240
H   -3.5280596  -2.9920116   0.1604265
H   -4.0107355  -4.4264675   0.1430106
O   -1.7086289  -3.5893152   2.5064453
H   -2.3285239  -3.8787208   1.8372474
H   -1.7991030  -4.2308234   3.2108123
O   -2.3301480  -0.8860898   2.6603503
H   -2.1121972  -1.8055732   2.8116744
H   -2.6799268  -0.5815067   3.4974496
O   -3.8313850  -1.3221012   0.2666233
H   -3.4520688  -1.0067305   1.0866915
H   -3.4566657  -0.7531622  -0.4054966
O    0.6749332  -3.6129288   0.9440256
H    0.2561552  -4.0193793   0.1855572
H   -0.0018309  -3.6133612   1.6206655
O   -2.5244319   0.3173089  -1.6770212
H   -3.0491986   0.6293862  -2.4139600
H   -2.1792992   1.1137135  -1.2739402
O   -0.9736527  -4.0669393  -1.3485132
H   -1.8370277  -4.1390038  -0.9420140
H   -0.9386931  -4.7953212  -1.9682623
O   -0.1385196   0.4524519   1.5188833
H   -0.8747976   0.0476296   1.9769934
H   -0.5352197   1.1478631   0.9945900
O   -2.8748477   4.1141014   1.1722241
H   -2.4952448   4.6817450   1.8426968
H   -3.5890896   4.6294191   0.7978481
O   -1.2980728   2.3571596  -0.2540620
H   -1.8389091   3.0068011   0.1946173
H   -0.6326979   2.8723797  -0.7097767
O   -0.3420348  -1.4107445  -2.1612999
H   -1.1132827  -0.8472158  -2.1024499
H   -0.6877235  -2.2996020  -2.0820348
O    0.9760655  -1.2646303   0.0054301
H    0.5731267  -0.5995369   0.5949016
H    0.9590761  -2.1528489   0.4091190
H    0.5490996  -1.2657736  -0.8720005
37
   Energy =     -735.9714815412  kJ/mol
O    5.5269746  -2.9881335  -0.7746385
H    5.3191353  -2.9774420   0.1594599
H    4.7828913  -3.4321069  -1.1809376
O    6.3547862   1.0264443   0.1194816
H    6.0563425   0.7226215   0.9764963
H    5.8021892   1.7838618  -0.0723689
O    3.8983322   2.4912243  -0.7330069
H    3.5425809   1.9219605  -1.4150854
H    3.8423998   3.3722489  -1.1024908
O    1.3785621  -0.3541626   0.1697558
H    0.4445317  -0.2042125   0.0250029
H    1.6325793   0.3125263   0.8076056
O    2.7609258   1.5979133   1.6170345
H    3.0908594   2.0918325   0.8666753
H    2.3468414   2.2564498   2.1744527
O    4.6458997  -2.6531243   1.9020539
H    4.7817770  -1.7552315   2.2040094
H    4.9664289  -3.1987843   2.6199449
O    4.9987948   0.1179269   2.4492804
H    5.3434701   0.3779730   3.3033449
H    4.1910844   0.6220736   2.3528896
O    2.1367515  -3.0943871   0.5784278
H    2.8885593  -3.0203128   1.1659218
H    1.7760435  -2.2089109   0.5375281
O    2.0372072  -1.8127857  -3.4938863
H    1.9579331  -2.0379742  -4.4206317
H    2.3720804  -2.6087312  -3.0813552
O    3.0732225  -3.8364961  -1.8196160
H    2.8997579  -4.7541543  -2.0285771
H    2.6052585  -3.6847344  -0.9987449
O    3.0493438   0.1513446  -1.9914765
H    2.7448518  -0.3237981  -2.7643771
H    2.4550064  -0.1212266  -1.2926782
O    5.4617131  -0.6301458  -1.6120727
H    4.5401618  -0.3651611  -1.7929368
H    5.8901738  -0.0175233  -0.9849358
H    5.5099809  -1.5520943  -1.2960556
37
   Energy =     -735.8802311375  kJ/mol
O   -1.9572621  -0.4783368   1.5866471
H   -2.4512632  -1.2625498   1.3482689
H   -2.6019937   0.2284239   1.5609212
O   -2.8218494  -3.0400443   1.0538008
H   -3.7027428  -3.3597205   0.8596743
H   -2.5608119  -3.5186854   1.8403206
O    1.8835827  -1.5892103   3.4343679
H    0.9702999  -1.5496274   3.7175621
H    2.2106631  -2.4137226   3.7936021
O   -0.8235020  -3.2637700  -0.9655356
H   -1.5610358  -3.3322496  -0.3595606
H   -0.6456282  -2.3251352  -1.0218995
O    2.4142802  -1.7914767   0.8339931
H    1.8956733  -1.1647210   0.3299342
H    2.1746369  -1.6233677   1.7451252
O    2.9735846  -4.1766714   3.7589850
H    3.4430497  -4.5718473   4.4933484
H    3.6395345  -4.0645620   3.0809043
O   -0.9403372  -1.4172413   4.0158811
H   -1.3076463  -0.9150833   3.2887136
H   -1.1508119  -0.9015475   4.7940916
O    0.7748232  -5.2271082   2.3759273
H    0.0121020  -4.8263648   2.7924754
H    1.5031930  -5.0232590   2.9622499
O    4.4298411  -3.6168045   1.5020856
H    4.1580008  -2.7874868   1.1094202
H    5.3654378  -3.6778193   1.3102857
O   -1.6279724  -3.9941194   3.3571786
H   -2.0729692  -4.5285696   4.0145917
H   -1.4541376  -3.1639701   3.8004449
O    0.0693745  -0.5870327  -0.4365560
H   -0.5637377  -0.3362597   0.2358524
H    0.0606760   0.1409260  -1.0577257
O    1.3136221  -4.0171322   0.2106024
H    1.8175537  -3.2070565   0.4155803
H    1.1111863  -4.5230702   1.0200665
H    0.5024597  -3.8124687  -0.2917063
37
   Energy =     -735.6061693858  kJ/mol
O    0.0321130  -5.7336302  -0.1819850
H    0.2325519  -6.6646700  -0.2760088
H    0.8449687  -5.2879964  -0.4197400
O   -3.1237248  -2.4711638  -0.2483857
H   -2.8221702  -3.2537548  -0.7093276
H   -2.9438535  -1.7519810  -0.8535912
O   -2.0893369  -0.6360089  -2.2155807
H   -2.5939553   0.0518944  -2.6491711
H   -1.8545907  -1.2409650  -2.9189822
O   -1.9893479  -4.6730401  -1.7946565
H   -1.3279954  -5.1278018  -1.2734503
H   -2.6317057  -5.3489815  -2.0099026
O   -1.8652359  -2.1479425   2.1495753
H   -1.5647886  -3.0376389   2.3340286
H   -2.3801221  -2.2301032   1.3470835
O    2.2323433  -4.1472311  -0.6984584
H    3.0944198  -4.5066656  -0.9069819
H    2.0580488  -3.5196544  -1.3996147
O   -0.2772766  -4.5878969   2.4239852
H   -0.2983659  -5.1508178   1.6503402
H   -0.3997526  -5.1870611   3.1600920
O    0.3316129  -0.2117947  -0.8161072
H    0.8277156  -0.8187743  -1.3650235
H   -0.5395180  -0.1878429  -1.2115925
O   -0.9996575  -2.8496249  -3.5959366
H   -1.1355517  -3.1045977  -4.5082813
H   -1.3603177  -3.5758170  -3.0875858
O    1.4752675  -2.2242801  -2.5321498
H    2.0889506  -1.8855112  -3.1836710
H    0.7035626  -2.4775481  -3.0382901
O    1.9823843  -2.9177514   1.8947817
H    1.3886509  -3.5778966   2.2519094
H    2.2149496  -3.2483610   1.0273361
O    0.3036709  -0.9938103   1.6232729
H    0.3087506  -0.6724435   0.7019243
H   -0.5665172  -1.3632488   1.8650858
H    1.0183817  -1.6400765   1.7772663
37
   Energy =     -735.4499026440  kJ/mol
O   -0.5962442   3.5026487   0.5043268
H   -0.4069320   4.4151706   0.2868048
H   -1.4680791   3.3455820   0.1422696
O   -3.0002205   2.5116457  -0.4320436
H   -3.5749095   2.9845878  -1.0336329
H   -3.5736064   2.2413737   0.2849172
O   -2.9357237   1.6600245   3.9864306
H   -3.1961090   2.1386279   4.7731895
H   -2.0846586   2.0293307   3.7515851
O   -1.6237367   0.2322218  -1.5033881
H   -2.1854663   0.9630355  -1.2460507
H   -0.7676834   0.4454100  -1.1324771
O    0.2497127  -0.9144418   1.9654357
H   -0.4850496  -0.7417203   2.5537748
H    0.3436032  -0.1096684   1.4561464
O   -0.5223111   2.1889472   2.9627121
H   -0.4668298   2.7978419   2.2264918
H    0.2823965   2.3382276   3.4587085
O   -2.1772507  -0.9939493   3.5918975
H   -2.4596183  -0.1801575   4.0088661
H   -2.1086931  -1.6210533   4.3115445
O   -3.9885014  -1.3427820   1.4797219
H   -3.4251027  -1.3800996   2.2524058
H   -4.2815007  -0.4325971   1.4401468
O   -0.4715603  -3.1124110   0.6141901
H   -0.0358943  -2.3952715   1.0743612
H    0.2276678  -3.5408027   0.1208223
O   -4.4589326   1.4947666   1.6921196
H   -5.3686431   1.7539803   1.8373312
H   -4.0260594   1.6588900   2.5296968
O    0.6623364   1.0936977  -0.1168281
H    1.5330271   1.0798956  -0.5137645
H    0.4724551   2.0226660   0.0128417
O   -2.4528016  -1.9388672  -0.4577715
H   -3.0943834  -1.7428555   0.2508453
H   -2.1449457  -1.1217042  -0.8932655
H   -1.7032110  -2.4654615  -0.1216197
37
   Energy =     -735.3166145630  kJ/mol
O    0.9001475  -0.8068281   3.3869214
H    0.7258339  -1.3103455   4.1818656
H    1.5534328  -0.1594268   3.6513853
O    0.3319211  -0.7329412  -1.1366134
H    0.7669677  -1.2724871  -0.4767074
H   -0.1208982  -1.3607442  -1.6993472
O    2.7925214   5.0559408   1.6768368
H    3.5949850   5.5738727   1.6164218
H    2.7806754   4.5371583   0.8727374
O    1.8375076  -1.7712533   0.9269885
H    2.2897019  -2.6144068   0.9485226
H    1.4972303  -1.6587502   1.8143473
O    2.3867920   3.3549155  -0.4805306
H    2.8256571   3.4288656  -1.3277496
H    2.5771178   2.4635853  -0.1887126
O   -0.7476187   3.4154464   2.6525921
H   -1.3972647   4.0217237   3.0078936
H    0.0582807   3.6234399   3.1249438
O    2.4482882   1.0357550   0.8387968
H    2.5038439   0.1069754   0.6148921
H    2.7406078   1.0810580   1.7489331
O    2.7856836   1.2009747   3.6600672
H    3.6155184   1.1306446   4.1315321
H    2.4874703   2.0940874   3.8311511
O   -0.4109920   3.3847465  -0.2288522
H    0.5207901   3.4148970  -0.4450101
H   -0.4528842   3.6496612   0.6897971
O    1.7838273   3.7620687   3.7838590
H    1.8686548   4.2956327   4.5737735
H    2.2303454   4.2667486   3.1043217
O   -1.3746372   0.6489732   2.4915493
H   -0.6332948   0.1372173   2.8146107
H   -1.1904470   1.5439962   2.7759068
O   -1.2328031   0.9984885  -0.0224070
H   -0.6309611   0.3554466  -0.4424891
H   -1.3445084   0.8106439   0.9286040
H   -0.9314211   1.9148058  -0.1697747
37
   Energy =     -735.1416048784  kJ/mol
O   -0.6778157   5.4564759   1.0589119
H   -0.2576751   5.7940827   0.2681181
H   -1.3146824   6.1295061   1.2982491
O   -0.1505100   1.3067817   2.8574260
H   -0.3892907   1.5114592   3.7612745
H    0.7935607   1.4586325   2.8183985
O   -0.1026165  -1.1991311   1.7836387
H   -0.2899590  -0.3949944   2.2674963
H   -0.8023193  -1.8005631   2.0376991
O    2.4944187   1.3970441   2.5675146
H    2.8233436   1.7814421   1.7551737
H    2.7404160   0.4738131   2.5129154
O   -1.4813024   2.8082856   0.9004529
H   -1.2749962   3.7383958   0.9909186
H   -1.0327910   2.3904474   1.6353679
O    3.4824605   2.0376582  -0.0716362
H    3.4815174   1.1328196  -0.3832729
H    4.4009702   2.3036172  -0.1098086
O    0.8979114   6.1107852  -1.2982470
H    0.4756300   6.4006855  -2.1066327
H    1.5674416   6.7726843  -1.1265778
O    0.2044190  -0.4801196  -0.9386536
H   -0.0259224  -0.7717296  -0.0567478
H    1.1560946  -0.5717307  -0.9807497
O    2.6366965  -1.4250481   1.9508872
H    3.0302683  -2.1264440   2.4695356
H    1.6941997  -1.5767935   2.0181510
O    3.0358067  -0.6427803  -0.6385939
H    3.5313775  -1.2058343  -1.2329263
H    3.0696445  -1.0948319   0.2042321
O    1.6382283   3.3413444  -1.7473973
H    1.5294431   4.2667834  -1.5292697
H    2.3337235   3.0375712  -1.1644225
O   -0.4544104   1.9629878  -1.2284918
H    0.3278198   2.4983203  -1.4602692
H   -0.2259921   1.0176861  -1.1483952
H   -0.8828087   2.2942098  -0.4167329
37
   Energy =     -734.8646826747  kJ/mol
O    2.7414262   2.8639645   0.1391607
H    2.8334711   3.5579122  -0.5133848
H    2.1715355   2.2174460  -0.2768797
O    1.1771736   0.6449635  -0.4642156
H    0.5157400   0.5521784   0.2211659
H    0.7113196   0.4449457  -1.2758955
O   -0.8203421  -0.0376267   1.3927365
H   -1.1307453   0.6381302   1.9951099
H   -1.6172854  -0.4679797   1.0836589
O    1.2801143   2.1646526   2.4105600
H    1.6213217   2.8256486   1.8084694
H    0.3928898   2.4603064   2.6137168
O    3.3722012  -0.9744899   0.1925843
H    2.5696804  -0.5419043  -0.0984162
H    4.0100196  -0.2659146   0.2760110
O    2.2754514   1.7791392   4.9683156
H    2.0560953   2.0545576   4.0784398
H    3.1086860   1.3171752   4.8779793
O    4.8196633   1.3255915   1.1513718
H    5.6667475   1.6275640   0.8240917
H    4.1967858   1.9873040   0.8513525
O    0.6846357  -1.5235125   3.2916321
H    0.5206115  -0.9876877   4.0674149
H    0.1728403  -1.1060265   2.5990845
O   -1.2962102   1.7953402   3.3857321
H   -2.0828687   2.2739385   3.6464299
H   -1.0017496   1.3630263   4.1871364
O    0.0758407   0.3509716   5.2629856
H   -0.1827993   0.1198982   6.1549282
H    0.8892427   0.8438874   5.3691109
O    4.5058551   0.3268941   3.7438905
H    4.7230741   0.8223037   2.9544373
H    5.3519171   0.1397245   4.1500899
O    3.1052702  -1.6037372   2.6295425
H    3.6514241  -0.9789562   3.1429139
H    2.1678842  -1.5575085   2.8966681
H    3.2080350  -1.4588643   1.6700443
37
   Energy =     -734.5069382556  kJ/mol
O    4.4041116  -4.0500699  -1.3038743
H    4.7272789  -4.9508481  -1.3002990
H    4.6270378  -3.7117374  -0.4368759
O    4.6123828  -2.7720798   1.1790007
H    4.2814046  -1.8814039   1.0649782
H    5.4596782  -2.6599104   1.6095349
O    3.0843905  -0.4300047   0.9023503
H    3.4394048   0.4584743   0.9228744
H    2.4663751  -0.4583694   1.6324898
O    1.2058344  -1.0021192   2.8428789
H    1.1684076  -0.6584560   3.7352611
H    0.2965246  -0.9948405   2.5446274
O   -1.3819725  -1.0645858   1.7598887
H   -2.1009719  -0.7512964   2.3082871
H   -1.6181288  -1.9672853   1.5472505
O    0.7650748  -4.7288117   0.4434950
H    1.2419587  -4.4344222   1.2192319
H   -0.1328479  -4.4300738   0.5861197
O    1.5906499  -1.1056425  -1.4194701
H    0.7032907  -0.7806411  -1.2684107
H    2.0916382  -0.7946440  -0.6657182
O    2.2119285  -3.7076996   2.5077841
H    1.8768040  -2.8440441   2.7478712
H    3.1017947  -3.5419165   2.1971309
O   -1.7569007  -2.7675153  -1.7675382
H   -1.6963468  -1.8128573  -1.7390340
H   -2.2877308  -2.9512371  -2.5423395
O   -1.8327753  -3.5669492   0.7828335
H   -2.0218298  -3.4078230  -0.1417142
H   -2.5240637  -4.1632305   1.0699226
O   -1.0501379  -0.2154889  -0.8836767
H   -1.3116806   0.6736089  -1.1223225
H   -1.2548759  -0.2837226   0.0486740
O    1.8676511  -3.6457254  -1.5347563
H    1.7137473  -2.6821411  -1.5368832
H    2.8212787  -3.8524078  -1.5268523
H    1.4052685  -4.0769499  -0.7914976
37
   Energy =     -734.1775306525  kJ/mol
O   -3.1113982   5.3639971  -0.8253589
H   -3.1353777   6.3179785  -0.8974407
H   -4.0274266   5.0952084  -0.8924096
O   -4.6704677   0.3149381   1.8427818
H   -5.4648656  -0.1680133   2.0698086
H   -4.4033233  -0.0462508   0.9977802
O   -1.5370658   2.5821766   4.4975397
H   -1.8230275   1.6858175   4.3225612
H   -1.9363083   2.8014146   5.3391996
O   -2.2629032   0.2119326   3.4500370
H   -3.1460452   0.1827076   3.0825357
H   -1.6867827   0.0498502   2.7032668
O   -3.4394144  -0.3861678  -0.5876967
H   -3.5633889   0.3063919  -1.2364205
H   -3.6322427  -1.1953931  -1.0607958
O   -1.6824350   3.4502651  -2.0105133
H   -2.0853671   4.2783516  -1.7501872
H   -1.0548307   3.6923496  -2.6912182
O   -0.6186849   2.7753604   0.5496128
H   -0.6696560   1.8210778   0.6005827
H   -0.8856314   2.9824155  -0.3457748
O   -3.8163278   1.7880796  -2.3080825
H   -3.0195401   2.3172314  -2.3393728
H   -4.0133692   1.5966325  -3.2248016
O   -4.5902143   3.1276758   1.7986583
H   -4.6954733   2.1773966   1.8403854
H   -4.8871417   3.3636184   0.9200136
O   -5.3425830   3.6958817  -0.8941424
H   -6.2662227   3.8064914  -1.1188789
H   -5.0358285   3.0003190  -1.4754732
O   -1.0258688   0.0017061   0.8227393
H   -0.3167547  -0.6140678   0.6388072
H   -1.7441825  -0.2841015   0.2586553
O   -2.1655507   3.7481246   2.3316758
H   -1.9188001   3.3885040   3.2045863
H   -1.5642331   3.4274375   1.6332758
H   -3.0964331   3.5495558   2.1167016
37
   Energy =     -733.9023104448  kJ/mol
O   -5.0184797  -1.1109202   1.7663538
H   -5.4565421  -0.7955742   2.5566129
H   -5.4993095  -1.9024026   1.5250874
O   -3.3754986   2.8890591   0.0935473
H   -2.8659078   3.1603751  -0.6697063
H   -3.7967804   3.6923488   0.3986679
O    0.7161128  -0.5389870  -1.8805630
H    1.5498813  -0.9617064  -1.6756495
H    0.7600051   0.3067969  -1.4349462
O    0.4208763   1.9140570  -0.6533946
H    1.1924101   2.3980644  -0.3595857
H   -0.0788249   1.7507610   0.1462831
O   -2.4907165   1.1704115  -3.8419179
H   -1.6791099   0.8289884  -4.2168527
H   -2.2138237   1.9147290  -3.3079019
O   -1.6611692  -1.8079354  -1.1021489
H   -0.8102908  -1.4338652  -1.3300277
H   -1.7403524  -1.6670449  -0.1588933
O    0.0450333   0.3706589  -4.4853028
H    0.3211749  -0.1385069  -5.2471080
H    0.4074609  -0.1022771  -3.7364177
O   -1.2298572   1.5178624   1.3823001
H   -2.0176601   2.0048396   1.1413207
H   -1.5372681   0.6245057   1.5348242
O   -2.1727561  -1.1906478   1.6367897
H   -1.7735166  -1.7208575   2.3262363
H   -3.1137341  -1.2557397   1.7985759
O   -4.9518156   0.6627593  -0.5646786
H   -4.5015513   1.4693093  -0.3144980
H   -5.0352370   0.1712478   0.2522110
O   -1.6158146   3.1880750  -2.0324806
H   -1.3822127   4.0099044  -2.4636162
H   -0.7938689   2.8712363  -1.6584890
O   -3.5047630  -0.5359181  -2.3120422
H   -4.0924898  -0.1008290  -1.6659305
H   -3.1276711   0.1096240  -2.9391488
H   -2.8039325  -1.0474211  -1.8655147
37
   Energy =     -733.7557907569  kJ/mol
O   -2.5754727  -1.4853459   4.8127349
H   -3.3153464  -1.3688187   5.4084358
H   -2.1199954  -0.6438311   4.8283736
O    0.8166060  -2.8822539   2.7782014
H    0.4288775  -3.0140222   3.6431610
H    1.4287529  -2.1564127   2.8977091
O    0.0513965  -0.7178867  -0.6634286
H   -0.6569295  -0.2064850  -1.0540612
H    0.6018188  -0.9705182  -1.4044171
O   -0.2827861  -2.8913660   5.3813653
H   -0.3579845  -3.7174814   5.8585757
H   -1.1830539  -2.5760829   5.3041272
O    2.4368361  -0.6273796   3.3742252
H    3.3901039  -0.6501611   3.2929058
H    2.2779176  -0.5572070   4.3153267
O   -2.2039588   1.4716456   1.5293969
H   -2.6192795   2.2391895   1.9221264
H   -1.2775023   1.5596194   1.7525339
O    1.2428412  -0.6207498   5.8590795
H    0.8143281  -1.4716545   5.9495728
H    1.5872025  -0.4315126   6.7316939
O   -0.9190643   0.5498018   4.4097549
H   -0.5642177   0.4145797   3.5313186
H   -0.1730643   0.4134558   4.9934886
O   -2.0196626   0.8327776  -1.2107799
H   -2.8390628   0.6017693  -1.6478950
H   -2.2907035   1.1824394  -0.3621783
O    0.4092084   0.6363106   1.8316032
H    1.2527649   0.4947885   2.2608295
H    0.5082571   0.2335082   0.9691701
O   -2.9448770  -1.2278130   2.0283784
H   -2.7867363  -0.2858491   1.9688241
H   -2.9902200  -1.4045734   2.9678203
O   -0.9497487  -2.4078262   1.0279819
H   -0.2737637  -2.5902664   1.7076477
H   -1.7381996  -1.9843689   1.4168451
H   -0.5836540  -1.8731486   0.2984065
37
   Energy =     -733.5701574992  kJ/mol
O   -2.0850844  -1.4112720   0.3821900
H   -1.4112948  -1.9762295   0.7599227
H   -2.2925880  -0.7873783   1.0775676
O    1.2017314   0.0743273  -1.7188229
H    1.3829143   0.9384660  -1.3496504
H    1.6193881  -0.5377105  -1.1131631
O   -0.9669429   2.0455971   0.6892690
H   -1.5972136   2.1512183  -0.0230892
H   -1.4965441   1.7798958   1.4407852
O    1.2572959   0.6896765   1.9000194
H    0.5760525   0.9712966   1.2897335
H    1.7656733   0.0433108   1.4105146
O   -0.3668407   3.5202003  -2.8645843
H    0.0154544   3.4696841  -3.7404551
H    0.3728932   3.3882408  -2.2719363
O   -2.3558630   0.3921985   2.5450487
H   -3.1624475   0.4983038   3.0490472
H   -1.7295207   0.0257767   3.1689731
O    1.2994873   2.7325918  -0.7285081
H    0.6802891   2.7727015   0.0000769
H    2.0783534   3.1860896  -0.4067028
O    2.1725455  -1.5177808   0.3846651
H    1.5616952  -2.1412850   0.7770371
H    3.0078088  -1.9841624   0.3586938
O   -2.3318604   2.0878612  -1.8233475
H   -3.2144001   2.2735437  -2.1434991
H   -1.7642292   2.6606615  -2.3386590
O    0.0405844  -2.7229688   1.7294774
H    0.0151291  -2.2479846   2.5598949
H   -0.0702985  -3.6413110   1.9748420
O   -0.1110434  -0.7589767   3.6579403
H    0.5033216  -0.1650799   3.2270187
H    0.1661894  -0.7678190   4.5738634
O   -1.2999941  -0.2886697  -1.7436360
H   -1.7570048   0.5625279  -1.8807107
H   -0.3307393  -0.1762634  -1.7534141
H   -1.5982562  -0.7229539  -0.9222819
37
   Energy =     -733.3731495281  kJ/mol
O    1.2279858   3.0341871   0.0739410
H    1.3249837   3.3157785   0.9834183
H    1.9824448   2.4668173  -0.0833305
O    2.9598984   0.0544345   2.2391926
H    3.3024330   0.4636035   1.4447733
H    2.8335052  -0.8637464   2.0008236
O    0.4963095   1.1042613   2.6076090
H    0.6256955   1.9829126   2.9640953
H    1.3798013   0.7451910   2.5278466
O   -1.4687480  -0.4940398   3.1294911
H   -0.6853310   0.0507684   3.2022443
H   -1.6829153  -0.7281138   4.0323715
O    2.3160061  -1.1855451  -1.3085490
H    2.4174174  -1.7997322  -0.5816782
H    2.6088225  -1.6737412  -2.0778178
O    2.1817081  -2.4989920   1.1081871
H    2.5653228  -3.3277060   1.3944113
H    1.2470666  -2.5910404   1.2920993
O    1.2419877   3.8936117   2.8597068
H    0.6306722   4.6143475   3.0103205
H    2.0449819   4.1630068   3.3052154
O    3.3638571   1.2153928  -0.3399946
H    4.1619917   1.5356887  -0.7598077
H    3.1129183   0.4487988  -0.8549845
O   -0.4579849  -0.6883296  -0.9944823
H   -0.5853732  -1.2792783  -0.2525907
H    0.4561620  -0.8148627  -1.2478123
O   -0.5895674  -2.3396082   1.2979594
H   -0.9398937  -1.8019100   2.0078913
H   -1.1738593  -3.0965595   1.2595024
O   -2.5428267   1.7159688   1.7699413
H   -3.4752204   1.7152094   1.5543196
H   -2.4147306   0.9188262   2.2837566
O   -0.9170425   1.6995392  -0.2579559
H   -1.5080445   1.7140554   0.5183762
H   -0.0910405   2.1890406  -0.0839020
H   -0.7334536   0.7857016  -0.5467147
37
   Energy =     -732.0440589309  kJ/mol
O    1.2405245  -4.6648618  -4.1820085
H    0.9857326  -5.0280272  -3.3340444
H    0.5500332  -4.0360452  -4.3909649
O    4.0703624  -3.1334930  -1.5423652
H    3.8561574  -2.3099470  -1.1044845
H    3.6045281  -3.8010394  -1.0391441
O    3.1329150  -0.8172801  -0.1358468
H    3.8044420  -0.3641644   0.3736518
H    2.6123608  -1.2858672   0.5163041
O   -1.2008613  -0.2067561  -1.9189072
H   -1.8473505   0.4818967  -1.7650882
H   -0.3587675   0.2477730  -1.9073898
O    1.4938440  -2.5760255   1.1883853
H    1.8560973  -3.4521661   1.0579957
H    1.1811138  -2.5778510   2.0928452
O    0.2396382  -5.2424201  -1.5518001
H   -0.2522110  -4.4421632  -1.3687027
H   -0.4054834  -5.9445528  -1.4700749
O    2.4532403  -4.8641870   0.0468871
H    2.8595063  -5.6444380   0.4237261
H    1.7147353  -5.1996957  -0.4609472
O   -0.3189640  -2.6406772  -1.0020119
H    0.2287975  -2.4950873  -0.2309010
H   -0.9131268  -1.8906626  -1.0193316
O    2.1432334  -0.8186199  -4.3741933
H    2.1696086  -0.2361215  -3.6153447
H    1.2418631  -1.1391620  -4.3994041
O   -0.2146273  -2.2526670  -3.8952177
H   -0.1408331  -2.2604359  -2.9410976
H   -1.0395545  -1.7995019  -4.0683876
O    1.5652636   0.6211984  -1.9800384
H    1.7992113   1.5489526  -1.9602438
H    2.0786396   0.2291754  -1.2739121
O    3.2332465  -3.0748091  -3.9538658
H    3.5876969  -3.1091978  -3.0453682
H    2.5384540  -3.7465142  -4.0890001
H    2.9099777  -2.1809863  -4.1746912
37
   Energy =     -730.9330031662  kJ/mol
O    2.4625408  -1.9052129  -0.2723074
H    3.3280455  -2.2614863  -0.0727529
H    2.0115424  -2.6134914  -0.7314298
O    2.0968913   2.7159755   0.6460825
H    2.9391960   2.9300992   1.0467383
H    1.8358175   3.5176877   0.1933692
O   -1.1438645  -3.5585606   0.7937130
H   -1.2181368  -4.0967001   1.5815841
H   -0.7943391  -2.7239343   1.1052933
O    2.0165676   0.6290643  -1.4200326
H    2.2875363  -0.2189748  -1.0689528
H    2.1723304   1.2456553  -0.7049070
O   -3.8695251  -0.2288317   0.5012982
H   -3.8095573  -1.0614032   0.0332387
H   -4.7884262   0.0260787   0.4207203
O    0.0493743  -1.1953756   0.9788826
H    0.9877749  -1.3156522   0.8346986
H   -0.0115374  -0.4060248   1.5165315
O   -3.2166020  -2.6601331  -0.8049726
H   -2.6635227  -3.1155035  -0.1704709
H   -3.8694877  -3.3100527  -1.0641947
O   -1.8847099   1.5331840  -0.1745579
H   -1.3843637   1.5392681   0.6412043
H   -2.6339868   0.9664419   0.0077570
O   -1.1919735  -1.8471073  -2.6048984
H   -1.9761137  -2.0874465  -2.1117327
H   -0.5257729  -2.4698683  -2.3147315
O   -0.0630397   1.4620619   2.0278562
H    0.6911808   1.9819733   1.7509179
H   -0.2904338   1.8095487   2.8900604
O    0.6108394  -3.6916947  -1.3446931
H    0.0585989  -3.9144362  -0.5955149
H    0.7798987  -4.5293022  -1.7756038
O   -0.4839069   0.5278633  -2.0188911
H    0.4660930   0.5680328  -1.7996371
H   -0.7591211  -0.3824533  -2.2374465
H   -1.0295392   0.9004394  -1.3007977
37
   Energy =     -730.7920869342  kJ/mol
O    1.6551794  -3.2371403  -2.9675270
H    1.0144933  -3.3396971  -3.6709861
H    1.4270296  -3.9173181  -2.3341574
O    1.1337283  -4.8348776  -0.6567132
H    1.7949492  -4.5548324  -0.0240894
H    1.1501375  -5.7907700  -0.6136818
O    2.9176941  -3.4835891   1.1048090
H    3.7906732  -3.3136762   0.7514133
H    3.0741855  -3.7639457   2.0063420
O   -1.3375747  -1.2013333   1.2242575
H   -1.7128810  -0.4431788   0.7768223
H   -1.7880590  -1.2291727   2.0681414
O   -1.1166726  -3.0977120  -0.8350723
H   -0.4840083  -3.7720060  -0.5882633
H   -1.2864012  -2.6194482  -0.0237110
O   -0.4100376  -3.0743133  -4.8971284
H   -0.5224091  -3.7356680  -5.5796486
H   -1.2247289  -3.1058620  -4.3959956
O    1.3584058  -1.0456087   0.6205041
H    1.8089674  -1.8333120   0.9244268
H    0.4860364  -1.1028941   1.0097871
O   -2.4354379  -2.6644503  -3.0774329
H   -2.1708681  -3.0254938  -2.2315596
H   -3.3769991  -2.8290265  -3.1246395
O   -0.3946750  -0.2293115  -5.2920742
H   -0.5454651   0.1580860  -6.1540701
H   -0.3421424  -1.1703856  -5.4578184
O   -1.1950722  -0.1949437  -2.7073494
H   -1.7381156  -0.9748757  -2.8198718
H   -1.0272151   0.1111478  -3.5984068
O   -2.2743881   0.8115807  -0.3357187
H   -2.2197764   1.7476644  -0.1443650
H   -1.9489017   0.7305120  -1.2320097
O    1.1268636  -0.9802350  -1.9255843
H    1.2021846  -1.0126023  -0.9532342
H    1.3522115  -1.8404138  -2.3274505
H    0.2404573  -0.6808028  -2.2027301
37
   Energy =     -730.6349279529  kJ/mol
O   -0.9850898   0.2813484  -5.5322025
H   -0.1524679   0.6533793  -5.8223492
H   -1.5887509   1.0238578  -5.5210518
O    1.2627981   2.2083820  -3.4251915
H    0.6260986   2.8426702  -3.0963397
H    2.0417279   2.3494363  -2.8873967
O   -1.2503219   3.4823131  -2.9575799
H   -1.8201846   3.3489375  -3.7147580
H   -1.5442198   4.3106769  -2.5790451
O    0.8703036   1.6574350   0.1387607
H    0.7647113   1.7318233   1.0870053
H    1.5905277   1.0375263   0.0254394
O    3.4346628  -0.2173582  -4.7078067
H    4.0054633  -0.7610872  -5.2503901
H    2.8789561   0.2463595  -5.3339115
O    3.9444651   1.5597072  -2.6401672
H    4.7543014   2.0695201  -2.6505286
H    4.0036570   0.9995556  -3.4138452
O   -2.8403392   2.5292240  -5.1492083
H   -3.6763197   2.1689831  -4.8538875
H   -3.0618640   3.0456672  -5.9238466
O    1.5730676   1.4151850  -5.9143393
H    1.7970382   2.0376376  -6.6058892
H    1.5114737   1.9485736  -5.1221562
O    1.7215898  -1.4904578  -2.8108378
H    2.0912587  -1.1231401  -2.0081710
H    2.2874633  -1.1604943  -3.5085215
O    2.9363513  -0.0704188  -0.6794905
H    3.5449334  -0.5238464  -0.0964961
H    3.4919355   0.5021985  -1.2079665
O   -1.3101329   1.0836948  -1.4256031
H   -1.3664042   1.9337663  -1.8615655
H   -0.5945730   1.1828554  -0.7979149
O   -0.6567091  -0.6460730  -3.1502640
H   -0.7849337  -0.3044935  -4.0552875
H    0.2555268  -0.9663116  -3.0181332
H   -0.8981604   0.0222922  -2.4815527
