58
   Energy =    -1124.3839809016  kJ/mol
O    4.5772508  -1.2528098  -0.3427306
H    4.7277679  -1.3807473   0.5936603
H    3.9200526  -1.9095876  -0.5720443
O    2.6953103   0.1170054   2.8429558
H    3.4759693  -0.4336095   2.8999291
H    2.3112291   0.0800999   3.7187245
O    1.0004996  -3.0147497   4.7641725
H    0.7514225  -3.6138400   5.4676656
H    0.3751327  -3.1952783   4.0626193
O    1.7107846   0.9031573  -2.5202024
H    1.3874322   0.0069535  -2.6102763
H    0.9654911   1.3934601  -2.1738037
O    0.9325706  -0.2583901   4.9476552
H    0.9123990  -1.2089879   5.0563203
H    0.8790399   0.0861760   5.8388679
O    2.9502557   2.2869107   1.1994026
H    2.0407787   2.5813981   1.1549050
H    2.9599319   1.6441956   1.9083983
O    3.3059437  -3.8090506   3.1629620
H    2.6346367  -3.5705418   3.8019547
H    2.8253976  -4.2528656   2.4644243
O    1.0356973  -1.2522475   1.1824422
H    1.5389522  -0.6667869   1.7479700
H    0.3911384  -0.6837592   0.7614718
O    2.2533344  -2.7730563  -0.6706055
H    1.8672041  -2.2376219   0.0222615
H    2.1640885  -3.6726467  -0.3565614
O    0.1467534   2.8075940   1.2582725
H   -0.1019505   3.6352596   1.6693289
H   -0.2025299   2.1349938   1.8426195
O    4.7195663  -1.6591767   2.4499510
H    5.5910868  -1.7103051   2.8419831
H    4.3011155  -2.4866823   2.6865618
O   -0.5753525   2.0850711  -1.2875392
H   -1.1240324   2.7142840  -1.7553990
H   -0.3899347   2.5058821  -0.4482599
O   -0.6932406   0.7423673   2.7929990
H   -0.2564044   0.4038364   3.5742942
H   -1.3472674   0.0779846   2.5769068
O   -1.0055426  -0.5440523  -0.5039552
H   -0.6729497  -1.0451661  -1.2483463
H   -1.0680689   0.3542021  -0.8281169
O    1.5329501  -4.8537444   1.1434978
H    1.4031244  -5.7977029   1.0543971
H    0.7070099  -4.5308540   1.5032421
O    0.5979568  -1.6897650  -2.5064326
H    0.4389348  -2.1527590  -3.3287462
H    1.1977361  -2.2578541  -2.0233272
O   -0.2860144  -3.2168838   2.4150903
H   -1.2185645  -3.0254765   2.3172907
H    0.1558727  -2.4611335   2.0285303
O   -2.3383793  -1.3798599   1.7202965
H   -2.1162991  -1.1632187   0.8149798
H   -3.2952001  -1.3816404   1.7387912
O    3.6771905   1.0579918  -0.9028673
H    2.9391417   0.9976843  -1.5383455
H    3.4134831   1.5429956  -0.0982461
H    4.0302739   0.1748475  -0.6847528
58
   Energy =    -1122.3450322925  kJ/mol
O    4.6091115  -1.2123800  -0.2733227
H    3.9981702  -1.8970623  -0.5450065
H    4.7574717  -1.3786936   0.6573654
O    2.7957210   0.1052183   2.8986283
H    2.2888242  -0.3684060   2.2393962
H    3.6134735  -0.3865413   2.9714607
O    0.9366096  -2.9420224   4.7819331
H    0.7825090  -3.3734564   5.6221527
H    0.9570588  -2.0085241   4.9917280
O    1.7270437   0.8938294  -2.4840128
H    1.4285494  -0.0030179  -2.6337369
H    0.9629667   1.3441451  -2.1244944
O    0.9698648  -0.1995341   4.8180310
H    1.0754362   0.3385485   5.6023607
H    1.7430631  -0.0059298   4.2883774
O    2.9315380   2.3051023   1.2478192
H    3.0193212   1.6531955   1.9429185
H    1.9967733   2.5091307   1.2268780
O    3.1751523  -3.7727972   3.1292713
H    2.4949410  -3.5183009   3.7524851
H    2.7021541  -4.2175281   2.4261793
O    1.2110553  -1.1676695   1.0848392
H    0.7449024  -1.8187574   1.6088977
H    1.7305028  -1.6832232   0.4682113
O    2.3774726  -2.8354489  -0.7326800
H    1.8166560  -2.7192377  -1.4993814
H    2.1213162  -3.6851685  -0.3746134
O    0.1142919   2.6513758   1.3258882
H   -0.2583034   1.9836464   1.9013545
H   -0.1498978   3.4824264   1.7201089
O    4.7832204  -1.7357390   2.4855482
H    5.6581394  -1.8655708   2.8509408
H    4.3070714  -2.5339310   2.7136336
O   -0.5749527   1.9635536  -1.2088640
H   -1.1377206   2.5931153  -1.6591921
H   -0.3984553   2.3650308  -0.3582665
O   -0.9989667   0.8709869   2.9994167
H   -0.4189569   0.4715182   3.6473864
H   -1.5066287   0.1395416   2.6485346
O   -0.9463029  -0.7033699  -0.5535801
H   -1.0499589   0.2101314  -0.8193284
H   -0.1703918  -0.7037234   0.0066102
O    1.4590387  -4.8063803   1.0417093
H    0.6462217  -4.4517029   1.4014089
H    1.2967028  -5.7462434   0.9632509
O    0.5907536  -1.7340752  -2.5839341
H    0.2048469  -2.0682684  -3.3934044
H   -0.1600486  -1.5271288  -2.0277682
O   -0.2679611  -3.1171710   2.3315939
H   -1.1461606  -2.7470514   2.2442526
H   -0.1020989  -3.1216031   3.2741019
O   -2.3517272  -1.3532803   1.7110044
H   -2.1245352  -1.1503996   0.8037699
H   -3.3062599  -1.4219597   1.7097087
O    3.6780064   1.0884161  -0.8461050
H    2.9439834   1.0126360  -1.4845822
H    3.4030650   1.5744681  -0.0458886
H    4.0436122   0.2122480  -0.6206112
58
   Energy =    -1122.2684099312  kJ/mol
O    4.5977289  -1.2223338  -0.2736728
H    3.9828313  -1.9101375  -0.5279922
H    4.7531091  -1.3721380   0.6586720
O    2.7811173   0.1483529   2.8454625
H    3.5488397  -0.4163333   2.9325435
H    2.3479368   0.0974150   3.6972906
O    0.9758485  -2.9919090   4.7132233
H    0.6707682  -3.5903190   5.3948997
H    0.3641306  -3.1215876   3.9887676
O    1.7114717   0.8577311  -2.5094284
H    0.9547254   1.3247334  -2.1557405
H    1.4052988  -0.0413723  -2.6265716
O    0.9674823  -0.2434297   4.9023833
H    0.9380165  -1.1922431   5.0237760
H    0.9188044   0.1135234   5.7889870
O    2.9321890   2.3198152   1.1922547
H    3.0113369   1.6928580   1.9109421
H    2.0004079   2.5362581   1.1641877
O    3.2786350  -3.8270649   3.1503802
H    2.6062125  -3.5827981   3.7860160
H    2.7978731  -4.2672900   2.4497226
O    1.1221644  -1.1279126   1.0794545
H    1.6768013  -0.6169838   1.6686751
H    1.7378816  -1.6240296   0.5403705
O    2.3510284  -2.8286529  -0.6463352
H    1.7832441  -2.7245684  -1.4096429
H    2.1015382  -3.6747884  -0.2753087
O    0.1242734   2.6722239   1.2924970
H   -0.2184952   1.9947540   1.8750735
H   -0.1415822   3.4962303   1.7001554
O    4.7544701  -1.6998369   2.4921381
H    5.6269045  -1.7837282   2.8764189
H    4.3138606  -2.5193440   2.7160188
O   -0.5764032   2.0006276  -1.2539571
H   -1.1117707   2.6470628  -1.7136900
H   -0.3979372   2.3989214  -0.4022745
O   -0.8816666   0.8279832   2.9689258
H   -0.3293512   0.4228760   3.6372723
H   -1.4250841   0.1119871   2.6404470
O   -0.9782650  -0.6483395  -0.5470766
H   -1.1004195   0.2504279  -0.8522759
H   -0.2088242  -0.6065343   0.0204306
O    1.4715188  -4.8306044   1.1215798
H    1.2913036  -5.7658397   1.0282601
H    0.6598439  -4.4635760   1.4713303
O    0.5654991  -1.7653516  -2.5215035
H    0.1765212  -2.1246777  -3.3186435
H   -0.1833581  -1.5318107  -1.9733038
O   -0.2602269  -3.0722166   2.3318317
H    0.2231981  -2.3453489   1.9396393
H   -1.1807735  -2.8328255   2.2262988
O   -2.3668401  -1.3275139   1.7111209
H   -2.1536573  -1.1095584   0.8039827
H   -3.3233659  -1.3458753   1.7350462
O    3.6689946   1.0694802  -0.8828331
H    4.0340459   0.1961283  -0.6458106
H    2.9323933   0.9855033  -1.5173030
H    3.3979289   1.5677673  -0.0888438
58
   Energy =    -1121.6429771529  kJ/mol
O   -0.9970351   4.0125879   0.9843620
H   -0.4769277   4.2359679   1.7560102
H   -1.4671402   3.2172349   1.2338938
O    3.5944802   1.3129421  -1.6115851
H    3.6880575   2.2399598  -1.3931068
H    2.6496135   1.1762396  -1.6778464
O    4.3844531   1.0412768   2.4533477
H    3.9685838   0.6355791   3.2138168
H    3.9143127   1.8663108   2.3344436
O    0.8612904   1.0294478  -1.3340730
H    0.8570882   1.1141825  -0.3808397
H    0.4649041   1.8416131  -1.6489010
O   -1.9272592   0.3583531   4.4054766
H   -2.6119731   0.3899422   5.0733240
H   -1.8564270  -0.5685463   4.1781184
O    0.0554527  -1.5021746  -1.1471994
H   -0.0433464  -2.0167724  -1.9479984
H    0.2450168  -0.6155806  -1.4535782
O    0.8796839   1.0486838   1.3375786
H    1.4722770   1.7492994   1.6092817
H    0.0176361   1.3322494   1.6414130
O    2.6420936   3.0880645   1.8030071
H    2.1823157   3.7323713   2.3408959
H    2.7976711   3.5364610   0.9719912
O   -1.3889706  -2.0395895   3.0979085
H   -1.7225784  -1.9261520   2.2081394
H   -1.6073181  -2.9438622   3.3225560
O    2.7429673   0.1134277   4.5712458
H    2.2899051  -0.6096457   4.1379436
H    3.1257869  -0.2789509   5.3556815
O   -1.7883899   1.3909810   1.7984769
H   -2.0721127   0.6328924   1.2879337
H   -2.0131100   1.1695101   2.7019716
O    2.9266493   3.9763759  -0.8089019
H    3.3432339   4.7891788  -1.0946641
H    2.0220614   4.0508449  -1.1122603
O    2.4836603  -2.1120171   0.3921915
H    1.7653212  -1.9674989  -0.2234014
H    2.0843987  -2.0075298   1.2556288
O   -2.0929032  -1.2088642   0.5723319
H   -1.3869293  -1.3478489  -0.0586478
H   -2.8852736  -1.4805823   0.1095472
O    0.4998661   1.9059150   4.3291388
H    1.2615074   1.3890329   4.5910293
H   -0.2513181   1.3575925   4.5547846
O    0.6863272   4.3754135   3.2819881
H    0.6433919   5.1393879   3.8567497
H    0.5419521   3.6292200   3.8635399
O    1.3143863  -1.2475957   2.7394825
H    0.4589848  -1.6233547   2.9467134
H    1.1135694  -0.4174088   2.3078420
O    0.2462316   3.7624175  -1.3623970
H   -0.2053927   3.8938806  -0.5289678
H   -0.2285863   4.3155264  -1.9824533
O    4.2493607  -0.2624932   0.2680547
H    4.0541098   0.3439421  -0.4710656
H    4.3053669   0.2179773   1.1155197
H    3.5974384  -0.9871266   0.3137641
58
   Energy =    -1121.0324051421  kJ/mol
O   -0.2329517  -2.6707706  -3.8509126
H    0.1988403  -3.4092793  -4.2798787
H   -1.1215706  -2.6730564  -4.2061625
O   -3.9614130  -0.6063324   1.0246414
H   -3.6741974  -1.5041012   0.8592033
H   -4.3750312  -0.3321014   0.2063697
O    0.1062339  -0.1113154   0.3925422
H    0.6408916   0.4036887  -0.2114141
H   -0.1479882  -0.8841773  -0.1113495
O   -4.6841634   0.1368506  -1.5594704
H   -3.7914089   0.1214537  -1.9038591
H   -5.1007917  -0.6370215  -1.9381445
O   -0.2668592   1.4388241  -5.9655468
H    0.1480741   1.5048841  -6.8253827
H   -0.4399418   2.3453541  -5.7123730
O   -2.5602016   3.0604004  -0.2204421
H   -3.3885012   2.9991625  -0.6958587
H   -1.8909879   3.0689264  -0.9044974
O   -2.1848804   0.1586116  -2.5628821
H   -2.2948507   0.1059855  -3.5120861
H   -1.6952582   0.9688263  -2.4226193
O   -1.0300916  -1.9600121  -1.3228515
H   -0.5424419  -2.4761722  -1.9644338
H   -1.4164216  -1.2475534  -1.8317747
O   -1.2840569   3.7427345  -4.7624681
H   -2.2345823   3.6332719  -4.7817213
H   -1.1460233   4.6729929  -4.9397172
O    1.1510679  -0.1909224  -3.9890222
H    0.6799839  -1.0239168  -3.9961982
H    0.7181168   0.3353694  -4.6609013
O   -2.7241819   0.3351332  -5.2356436
H   -3.2849102   1.1100380  -5.2046998
H   -1.9312717   0.6304256  -5.6827980
O   -3.2444912  -3.0265973  -0.2608756
H   -3.1308651  -3.8701454   0.1765796
H   -2.3756687  -2.8137525  -0.6010165
O   -0.8266016   2.5307198  -2.2723737
H   -0.7995416   3.0515861  -3.0747561
H    0.0870135   2.3001355  -2.1050730
O   -4.8237758   2.7557958  -2.0535656
H   -5.6093545   3.2404162  -1.8008595
H   -5.0477135   1.8383126  -1.8988798
O    1.4611937   1.1967093  -1.7204065
H    2.3828031   1.4288281  -1.6081201
H    1.4492603   0.6266640  -2.4890138
O   -2.8033091  -2.4488491  -4.6407934
H   -2.9753633  -1.5900137  -5.0263454
H   -3.4637021  -2.5402958  -3.9542296
O   -3.9165481   2.9039779  -4.6764476
H   -4.2694510   2.8909527  -3.7869865
H   -4.6182924   3.2799638  -5.2075227
O   -4.7700773  -2.5146607  -2.5163968
H   -4.3484064  -2.8678118  -1.7332434
H   -5.4876809  -3.1215537  -2.6968885
O   -2.0201923   1.0144520   1.2192555
H   -2.2257277   1.8145703   0.6998795
H   -2.7628290   0.3816379   1.2043367
H   -1.1924955   0.5969620   0.9146152
58
   Energy =    -1120.9151566089  kJ/mol
O   -0.2657667  -1.0755091   4.8049647
H   -1.0044125  -0.6948166   4.3302786
H   -0.6083901  -1.2509534   5.6811381
O    1.9114831   0.7755365   4.6341282
H    1.1827032   0.1696658   4.7669882
H    1.5709463   1.4306269   4.0252420
O    1.5394309   2.3069899   2.2821587
H    2.4424813   2.5559718   2.0863039
H    1.0089251   2.9999032   1.8893662
O    4.2144225   0.0228830   3.5469266
H    4.8686496  -0.1142059   4.2317950
H    3.4072147   0.2191905   4.0220374
O    3.4047633   1.0553282  -0.6337063
H    2.6137530   1.5635705  -0.8121544
H    3.7687257   1.4484243   0.1592994
O    1.0159976  -2.3464507  -1.3059959
H    0.5035071  -1.5596578  -1.4908245
H    0.4975683  -2.8238985  -0.6585966
O   -0.2778991   0.0993727  -1.2139320
H   -1.2298784   0.1951806  -1.2341170
H    0.0545535   0.9397225  -1.5287949
O   -0.2907308   3.7044464   0.7251407
H   -0.5532525   4.6229117   0.7830638
H   -1.0967309   3.2139665   0.8852799
O    3.6304082  -2.2379958   1.9853067
H    2.7790418  -2.4788506   2.3500197
H    3.9228548  -1.5029267   2.5238229
O   -0.6300482  -3.4984622   0.7463551
H   -0.6645065  -4.4543921   0.7169970
H   -0.1066006  -3.3009701   1.5227898
O   -2.4952020   2.2748319   1.2039542
H   -2.3985042   1.6891719   1.9546226
H   -2.7758518   1.7040513   0.4889042
O    4.2651047   2.1307328   1.8031314
H    5.0225411   2.7120051   1.8684293
H    4.4350274   1.4421085   2.4456063
O    0.4836730  -0.0278950   1.4140677
H    0.9602640   0.7777436   1.6132126
H    0.2804507   0.0379004   0.4812103
O   -3.0051729   0.1563339  -0.7118212
H   -3.1159345  -0.6418628  -0.1956186
H   -3.7189733   0.1311356  -1.3487712
O    0.9207231  -2.4000917   2.6322600
H    0.5845255  -2.2902693   3.5215077
H    0.8431706  -1.5317670   2.2374827
O   -1.8304013  -0.0125477   2.8375783
H   -1.0411374   0.0086385   2.2967781
H   -2.3764954  -0.6896686   2.4386553
O    1.0468314   2.5180608  -1.3577635
H    1.2087195   3.1048740  -2.0962036
H    0.5845649   3.0592933  -0.7180539
O   -2.9285009  -1.9822744   1.0692837
H   -2.2059596  -2.5930063   0.9250897
H   -3.6815925  -2.5418185   1.2580021
O    3.2438274  -1.4908408  -0.4070097
H    2.3989138  -1.8376307  -0.7505842
H    3.2860608  -0.5190680  -0.4848531
H    3.3981562  -1.7799092   0.5121245
58
   Energy =    -1120.6477461041  kJ/mol
O    2.9741097   2.2776535   1.2634215
H    3.6922923   1.7737280   0.8811598
H    3.2346442   2.4137667   2.1741609
O    3.2374453   2.5905446   4.0079499
H    3.9694071   2.9619967   4.4999932
H    3.1283531   1.7105493   4.3678921
O    1.4780027   4.2758704   0.0952953
H    2.1561560   3.7004197   0.4485882
H    1.2617337   3.8970665  -0.7565185
O    0.0125868   0.7993740   3.7142586
H    0.2004939   0.7564491   2.7768688
H   -0.8972682   0.5125223   3.7899637
O    0.9822361  -1.9526256  -1.9447899
H    1.3457269  -2.5996534  -2.5490091
H    1.5381810  -1.1816358  -2.0559261
O   -2.5318071   0.2355932   2.6424317
H   -3.4062265   0.1169879   3.0128027
H   -2.4141894  -0.5145430   2.0599259
O    0.7626960   0.6837700   1.1241193
H    1.5771168   1.1863161   1.1283009
H    1.0410474  -0.2231916   0.9984515
O    4.3638243   0.2258177   0.1224618
H    5.2791206   0.0371595  -0.0836740
H    4.1370464  -0.4042896   0.8061195
O   -1.6077199  -1.2386722  -1.6855137
H   -0.7494432  -1.5599149  -1.9612229
H   -2.1845183  -1.4305638  -2.4246567
O    2.5552606   0.1661503  -2.0830053
H    2.1728338   1.0422901  -2.1275033
H    3.1882049   0.2167082  -1.3669908
O    0.9616176  -2.0246566   0.8357743
H    1.0326783  -2.2061327  -0.1011719
H    0.0502529  -2.2229397   1.0501322
O    2.4618238  -0.0092991   4.5190791
H    1.5146598   0.0971926   4.4331077
H    2.5750056  -0.5036868   5.3306344
O   -0.9180186   1.3824383  -0.8991485
H   -0.2934377   1.0742275  -0.2428283
H   -1.2819260   0.5826409  -1.2782880
O   -2.2836195   2.6992380   1.1093750
H   -1.9867866   2.2911798   0.2962145
H   -2.4006239   1.9682571   1.7158634
O    1.0836622   2.6481480  -2.1855670
H    0.2301266   2.2652578  -1.9837667
H    0.9721926   3.0399224  -3.0515570
O    3.3995141  -1.3370201   2.0976804
H    2.6164379  -1.8135755   1.8228385
H    3.1511575  -0.9238865   2.9244154
O   -1.9234347  -1.9763292   0.9679350
H   -1.9883273  -1.7918290   0.0311319
H   -2.4510564  -2.7646759   1.0943318
O    0.5155803   3.4945473   4.0456943
H    1.4712044   3.4718338   4.0917144
H    0.2520873   2.5749641   4.0737889
O   -0.4020483   4.2829023   1.8070418
H    0.3033610   4.2971470   1.1329644
H   -1.1356419   3.6974010   1.5401816
H   -0.0506189   4.0342942   2.6827569
58
   Energy =    -1120.5562062030  kJ/mol
O    3.2508108  -0.6194109   2.6896959
H    2.8519893  -0.9213616   3.5055503
H    4.0875941  -1.0817442   2.6461893
O    1.7212016  -1.6006149   4.8037433
H    1.5684028  -2.5257435   4.6123255
H    1.9241765  -1.5793933   5.7387311
O    2.3153217   1.7700696   1.6241423
H    2.7835610   1.0995114   2.1210880
H    2.7359068   1.7691255   0.7645153
O   -0.2712601  -2.6639390   1.9490052
H    0.4024428  -2.2678304   1.3966705
H   -0.9789970  -2.8840708   1.3436113
O    4.2518141  -2.9538270  -2.4033220
H    3.8333917  -3.5200028  -1.7550790
H    4.9158914  -3.5079889  -2.8129037
O   -1.5737890  -2.5170801  -0.4543240
H   -2.4436479  -2.7638226  -0.7678760
H   -0.9695846  -2.9564902  -1.0524102
O    1.8306658  -1.6920553   0.6092456
H    1.7373429  -1.0933930  -0.1315280
H    2.3629975  -1.2099714   1.2417559
O    5.2507021  -2.4023764   1.9611572
H    4.7850779  -3.2330313   2.0563294
H    6.1322753  -2.5827836   2.2869379
O    1.9483781  -2.0233311  -3.5818063
H    2.8273122  -2.3620507  -3.4127051
H    1.9063430  -1.9295049  -4.5332689
O    5.1222807  -0.9158019  -0.5584386
H    5.1793979  -1.4284025   0.2476814
H    4.9071645  -1.5568417  -1.2356714
O    2.7109898  -3.9955424  -0.4740418
H    3.0231670  -4.5691468   0.2255114
H    2.4926788  -3.1751931  -0.0322064
O    1.2460190  -4.0841957   3.6001693
H    0.5943020  -3.7653224   2.9761213
H    0.8123171  -4.8084316   4.0509867
O    1.5025030  -0.1353757  -1.6033109
H    2.2115419   0.5073121  -1.5950920
H    1.6574327  -0.6534844  -2.3928749
O   -0.9852584   0.2721935  -0.4912709
H   -1.2785310  -0.6374070  -0.4415777
H   -0.2134666   0.2449163  -1.0564652
O    3.6655464   1.3444212  -0.8098826
H    4.2774349   0.6180101  -0.6925346
H    4.1992966   2.0517272  -1.1713800
O    3.5773883  -4.6863046   2.1599824
H    3.9114517  -5.5263843   2.4738596
H    2.7947519  -4.5271907   2.6872530
O    0.2758032  -3.7423689  -1.9730412
H    0.9923592  -4.0877043  -1.4409301
H    0.7076250  -3.2081536  -2.6393708
O   -0.6238346  -0.4600833   3.5553370
H    0.1085894  -0.5928983   4.1568073
H   -0.6727251  -1.2734809   3.0534950
O   -0.1850435   1.2439346   1.7110963
H    0.7651129   1.4610495   1.6636668
H   -0.5088138   0.8825516   0.8644791
H   -0.3733577   0.6363543   2.4510757
58
   Energy =    -1120.4546061394  kJ/mol
O    1.2765550  -1.1769611   2.5126239
H    1.4704347  -2.0345098   2.8906082
H    1.7283056  -1.1789272   1.6689600
O    2.5494374   1.0634408   3.7631338
H    1.8947900   1.7518387   3.6473907
H    2.1277187   0.2724765   3.4279023
O    1.2354599   3.3726257   2.7963648
H    1.9442342   4.0120637   2.8642569
H    0.4365683   3.8868491   2.9112464
O    4.6885036   2.0456951   2.5348985
H    3.9806270   1.6005033   3.0002651
H    5.4825029   1.7883969   3.0031015
O    2.7532832   4.9787754  -0.1053523
H    3.1263415   4.9183892   0.7738702
H    1.8202663   5.1343028   0.0400501
O    1.5028207   2.0529264  -2.8661339
H    1.2864388   1.1373524  -2.6907645
H    0.7382747   2.5424173  -2.5632818
O   -0.4922314   3.2432010  -1.3582837
H   -1.4080629   2.9656773  -1.3674808
H   -0.5186995   4.1476040  -1.0465050
O   -1.2352282   4.5839765   2.4246532
H   -1.7615816   5.0829449   3.0490200
H   -1.7821093   3.8325363   2.1963770
O    4.5995355   1.1892763  -0.1427167
H    4.7057012   1.4726633   0.7651775
H    3.9786766   0.4624892  -0.0961742
O    0.7068430  -0.6200753  -2.1989766
H    0.7269938  -1.2192686  -2.9449073
H   -0.1931389  -0.6678257  -1.8771013
O   -2.6839553   2.4350969   1.7756718
H   -2.9277958   2.3628095   0.8530844
H   -2.2386394   1.6109481   1.9714363
O    3.7032002   4.5953735   2.4996837
H    4.2159365   3.7908433   2.5750754
H    4.2194200   5.2533690   2.9648828
O    0.8576080   1.8583068   0.5786438
H    0.4205195   2.3906168  -0.0857739
H    1.0788249   2.4770304   1.2744135
O   -2.9574150   1.9879714  -1.0751423
H   -2.7322627   1.0636275  -1.1788052
H   -3.7546552   2.1002140  -1.5925019
O    2.3108298  -0.3927274   0.1099230
H    1.8506690   0.4417785   0.1976901
H    1.9571098  -0.7786773  -0.6911863
O   -1.0095929   0.1361800   1.4784721
H   -0.5654179  -0.5063757   2.0313573
H   -0.3197123   0.7460121   1.2176640
O   -0.0535700   5.5258194   0.1334245
H   -0.5224231   5.3454355   0.9479733
H   -0.2453253   6.4441868  -0.0554735
O   -1.8162085  -0.5490068  -0.9604988
H   -1.5729621  -0.4773186  -0.0377078
H   -2.3630632  -1.3331534  -1.0042638
O    3.4749336   2.9823722  -1.5375940
H    3.1849980   3.7322402  -0.9845832
H    3.9137725   2.2952797  -1.0013945
H    2.7318119   2.6114806  -2.0498393
58
   Energy =    -1120.2475528939  kJ/mol
O    4.5505038  -1.2541473  -0.3365594
H    4.7048455  -1.3895956   0.5981511
H    3.8814810  -1.8991116  -0.5652094
O    2.6661341   0.1047685   2.8343013
H    3.4309105  -0.4635587   2.9235899
H    2.2589459   0.0969174   3.7003194
O    1.0433393  -2.8673310   4.7851008
H    0.4278997  -3.0909630   4.0871938
H    1.8852530  -3.2046967   4.4797865
O    1.6945290   0.9287023  -2.5090016
H    1.3697926   0.0335709  -2.6045911
H    0.9500295   1.4179880  -2.1594715
O    0.9452713  -0.2016752   4.9190480
H    0.9541600  -1.1551083   5.0011309
H    0.8909111   0.1162238   5.8200676
O    2.9322653   2.2869029   1.2165439
H    2.0247066   2.5874135   1.1731647
H    2.9355992   1.6338511   1.9160891
O    3.3040972  -3.9975676   3.2513659
H    3.7445075  -4.7430642   3.6589500
H    2.7874953  -4.3818453   2.5433374
O    0.9998071  -1.2337942   1.1431825
H    1.4838420  -0.6531607   1.7300608
H    0.3425851  -0.6697945   0.7359787
O    2.2329329  -2.7595310  -0.6687159
H    2.1529932  -3.6520822  -0.3328389
H    1.8286864  -2.2126770   0.0046241
O    0.1331324   2.8170389   1.2755589
H   -0.2135043   2.1389509   1.8551198
H   -0.1200082   3.6407865   1.6917451
O    4.7126939  -1.7348031   2.4878971
H    5.5879104  -1.7337503   2.8749968
H    4.3444397  -2.5843932   2.7296341
O   -0.5819470   2.1160450  -1.2775098
H   -1.1216464   2.7573278  -1.7393886
H   -0.3986135   2.5222465  -0.4306093
O   -0.6523824   0.7104744   2.7599599
H   -0.2440417   0.4056340   3.5700101
H   -1.3345366   0.0645992   2.5773071
O   -1.0492264  -0.5217533  -0.5361718
H   -0.7136400  -1.0180729  -1.2824290
H   -1.1010473   0.3802541  -0.8516850
O    1.5867650  -4.8333194   1.2249362
H    0.7596181  -4.4820357   1.5539938
H    1.4090260  -5.7609183   1.0705978
O    0.5879106  -1.6703679  -2.5307599
H    1.1803360  -2.2463260  -2.0478978
H    0.4390687  -2.1213462  -3.3616124
O   -0.2787488  -3.2555839   2.3488162
H    0.0992995  -2.4579766   1.9790146
H   -1.2243723  -3.1329694   2.2674949
O   -2.3552132  -1.3774857   1.7119909
H   -3.3111396  -1.3731287   1.7571229
H   -2.1568177  -1.1482976   0.8042666
O    3.6547817   1.0731209  -0.8884623
H    2.9174670   1.0170688  -1.5251811
H    3.3905569   1.5539432  -0.0815045
H    4.0067043   0.1884294  -0.6747875
58
   Energy =    -1120.1354860507  kJ/mol
O   -0.2676498  -2.5995986  -3.8755900
H   -0.3564674  -2.6304817  -2.9232199
H    0.2499993  -3.3744446  -4.0935448
O   -3.8925802  -0.6237480   1.0467214
H   -4.3239092  -0.3566813   0.2352524
H   -3.6178747  -1.5263830   0.8866021
O    0.1602989  -0.0696587   0.3691151
H    0.6724694   0.4301206  -0.2663007
H   -0.1085947  -0.8562910  -0.1049706
O   -4.6666695   0.0834344  -1.5200344
H   -5.0556829  -0.6992598  -1.9097903
H   -3.7754988   0.1071695  -1.8680327
O   -0.2863904   1.4827470  -6.0141160
H    0.1095855   1.5618219  -6.8817574
H   -0.4777303   2.3838174  -5.7546696
O   -2.5687102   3.0579180  -0.2272743
H   -3.3968819   2.9747467  -0.6995724
H   -1.9025588   3.0844049  -0.9138542
O   -2.1825340   0.1795321  -2.5397887
H   -2.2842318   0.1139430  -3.4891079
H   -1.7018862   0.9961604  -2.4058215
O   -0.9523633  -1.9499115  -1.3480081
H   -1.4323354  -1.2322662  -1.7608800
H   -1.6292615  -2.4828982  -0.9313724
O   -1.3417087   3.7544767  -4.7832321
H   -1.2280678   4.6881774  -4.9596977
H   -2.2895376   3.6225060  -4.7906726
O    1.1858085  -0.1291274  -4.0724115
H    0.7318312   0.3925106  -4.7339624
H    0.7222553  -0.9663515  -4.0673702
O   -2.6917040   0.3156742  -5.2238034
H   -3.2672684   1.0798216  -5.1981991
H   -1.9098523   0.6195179  -5.6844966
O   -3.2848173  -3.0738504  -0.2861332
H   -3.3791679  -3.9569534   0.0703474
H   -3.8805794  -3.0523851  -1.0347707
O   -0.8366776   2.5649574  -2.2887360
H   -0.8252289   3.0782222  -3.0963742
H    0.0801995   2.3370548  -2.1362631
O   -4.8479238   2.6976498  -2.0361554
H   -5.6345959   3.1787147  -1.7800798
H   -5.0639583   1.7798566  -1.8723388
O    1.4661254   1.2376060  -1.7820978
H    2.3847875   1.4795769  -1.6665065
H    1.4609933   0.6794987  -2.5594916
O   -3.0499009  -2.4280376  -4.5765618
H   -2.1269794  -2.6087810  -4.3993640
H   -3.0483282  -1.5751425  -5.0106341
O   -3.9529788   2.8509680  -4.6662818
H   -4.6685033   3.2059488  -5.1934104
H   -4.2991032   2.8310061  -3.7742893
O   -4.7665967  -2.5289082  -2.5368279
H   -5.5018421  -3.0675417  -2.8286144
H   -4.1596513  -2.5302779  -3.2767377
O   -1.9719210   1.0279592   1.2133102
H   -2.7033867   0.3821057   1.2092131
H   -1.1404507   0.6238851   0.9009532
H   -2.1973700   1.8222239   0.6932121
58
   Energy =    -1120.1290189279  kJ/mol
O    0.5213556   3.7030448   0.9052253
H    0.8643778   3.2893943   0.1133413
H    1.3001363   3.9726634   1.3917001
O    2.3984240   4.0910476   2.9611559
H    2.5935162   3.1956575   3.2369581
H    3.2443521   4.5380845   2.9815258
O   -2.0333674   4.6105140   1.5658501
H   -2.5623262   3.9445074   1.1271144
H   -1.1562490   4.5000897   1.1993519
O    1.1201909   2.2773936   6.3274132
H    1.7094735   2.3092326   7.0807947
H    1.6589623   1.9321671   5.6157986
O   -1.1173913  -1.4659561  -0.2487231
H   -0.2297593  -1.2199560   0.0109778
H   -0.9948290  -2.1720830  -0.8829270
O   -1.0495045   0.5791546   6.0617965
H   -1.3264051   0.1528680   6.8726338
H   -0.2993144   1.1157882   6.3169248
O   -0.1562959   1.5020794   2.3484710
H   -1.0866763   1.3220456   2.4820055
H   -0.1388136   2.3247982   1.8599228
O    1.0993189   1.8454696  -1.1230622
H    1.6626566   1.8637987  -1.8964741
H    1.3877283   1.0748581  -0.6343607
O   -2.3311758  -1.7505230   2.2139765
H   -2.9011683  -2.5134968   2.3079482
H   -1.9785639  -1.8222133   1.3271977
O   -1.7128672   1.1712544  -1.3136873
H   -1.6283770   0.2555909  -1.0485969
H   -0.8116543   1.4871378  -1.3760100
O    2.2561364  -1.0662940   3.0755129
H    2.8673692  -1.7673815   3.3007286
H    1.4328737  -1.3232775   3.4903011
O    2.0393387   1.5666929   3.9263386
H    1.1819153   1.5106859   3.5049841
H    2.4490653   0.7199886   3.7500796
O   -2.8282064   0.9522847   2.5357273
H   -2.9129541   0.0096577   2.3938699
H   -3.2239361   1.3482671   1.7595526
O   -2.9815202   2.2959767   4.9147168
H   -3.1356763   1.7727489   4.1283837
H   -2.3536309   1.7841154   5.4242305
O   -3.3688186   2.4669472   0.3334335
H   -4.1862029   2.6651281  -0.1231390
H   -2.8126914   2.0650665  -0.3336989
O    1.0741639  -0.2219556   0.6786322
H    0.6003001   0.3382923   1.2929827
H    1.7146996  -0.6833147   1.2196618
O   -0.1864211  -1.4365425   4.1374294
H   -0.9141133  -1.5659021   3.5294974
H   -0.4995146  -0.7693908   4.7479476
O    0.4385698   4.6911001   4.9610362
H    0.6458767   3.9675367   5.5520785
H    1.0962590   4.6311275   4.2684328
O   -1.9619726   4.4674443   4.1081179
H   -2.0012082   4.5246866   3.1347888
H   -2.3666181   3.6403645   4.4312071
H   -1.0467605   4.5646074   4.4323582
58
   Energy =    -1120.0680494497  kJ/mol
O   -2.4251596  -5.3655955   0.6815742
H   -2.7426936  -4.8563589  -0.0638797
H   -3.0490673  -6.0867058   0.7627550
O   -1.4052043   0.6453159   2.5730445
H   -2.1684323   0.1003534   2.7637017
H   -1.3417620   0.6437410   1.6181498
O    0.4652995  -2.8254701   3.8879405
H   -0.3675424  -3.0898319   3.4976350
H    1.1029452  -3.4463758   3.5361801
O   -1.1416882   0.1013323  -0.1267860
H   -0.5646753   0.6538239  -0.6537208
H   -0.6470163  -0.7076484   0.0024470
O    1.1634289  -5.4544592  -1.9991393
H    0.4789169  -4.8275431  -2.2321001
H    1.0282463  -6.1901515  -2.5960763
O    2.4877106  -0.1420262   1.3873688
H    2.7603695  -1.0334225   1.1707560
H    2.1053628   0.1954064   0.5775536
O   -0.0735842  -2.3312654   0.2444688
H    0.8371824  -2.5080909   0.4791777
H   -0.5840442  -2.7178863   0.9556692
O   -1.6885745  -3.2530061   2.2383408
H   -2.4326300  -2.6612633   2.3482189
H   -2.0744635  -4.0656512   1.9119225
O    3.1989726  -3.6472248  -1.9625709
H    4.0630670  -3.9323981  -2.2589969
H    2.6418482  -4.4177959  -2.0706634
O    0.3710192  -5.9495041   0.7465307
H    0.6649532  -5.8667211  -0.1604429
H   -0.5746387  -5.8082603   0.7061236
O   -0.4756298  -3.3458945  -2.2214985
H   -0.0250574  -2.7066621  -2.7730578
H   -0.3519207  -3.0225012  -1.3293303
O   -3.5707249  -1.2116062   2.3456165
H   -3.8243552  -1.0777043   1.4326032
H   -4.3962605  -1.1920546   2.8293106
O    2.5974770  -2.7928040   0.6501887
H    2.6554182  -3.5151590   1.2752467
H    2.9674828  -3.1453683  -0.1589129
O    1.4177982   0.6120179  -1.1919632
H    1.8721125   1.3798872  -1.5381229
H    1.5859447  -0.0764298  -1.8350945
O    2.0094814  -4.7215801   2.4784635
H    2.5131099  -5.3684891   2.9721419
H    1.4030627  -5.2411877   1.9510970
O   -3.1493103  -3.7075445  -1.3214685
H   -2.3977433  -3.5833864  -1.9007638
H   -3.3662542  -2.8263506  -1.0176858
O    1.6758189  -1.5452720  -2.9942423
H    2.3163796  -2.2062781  -2.7323183
H    1.9181924  -1.3187097  -3.8918925
O   -3.6178987  -0.9733427  -0.4020672
H   -4.2675202  -0.5063180  -0.9271682
H   -2.8119214  -0.4696014  -0.5138555
O    0.8097506  -0.3757173   3.2987750
H    1.4620381  -0.2691842   2.5808911
H   -0.0440380   0.0353757   3.0658946
H    0.6972478  -1.3147476   3.5390890
58
   Energy =    -1119.8837273057  kJ/mol
O    4.6412256  -1.2160686  -0.3357037
H    4.0014919  -1.8912548  -0.5609052
H    4.8170139  -1.3529688   0.5949993
O    2.8468690   0.1220423   2.8551664
H    2.3876256   0.1552171   3.6941218
H    2.2343366  -0.3144217   2.2634279
O    1.0072135  -2.9985528   4.7748695
H    1.8179605  -3.2839202   4.3540298
H    0.9235555  -3.5637605   5.5425888
O    1.7243189   0.8740988  -2.5104566
H    0.9653175   1.3309426  -2.1484320
H    1.4215335  -0.0234239  -2.6469314
O    0.9327425  -0.2630751   4.8383361
H    0.8659787   0.1074087   5.7181859
H    0.9582412  -1.2095138   4.9778171
O    2.9672247   2.3053800   1.1948006
H    2.0351070   2.5198706   1.1631523
H    3.0440539   1.6742623   1.9100900
O    3.0804747  -3.8216168   3.3356471
H    2.7325183  -4.2094278   2.5329141
H    3.7234027  -3.1804770   3.0332656
O    1.1593740  -1.1237754   1.1072230
H    1.6892244  -1.6422817   0.5020280
H    0.6925416  -1.7724410   1.6336750
O    2.3604060  -2.7898948  -0.6911984
H    2.1213656  -3.6426129  -0.3284549
H    1.8021158  -2.6921367  -1.4623058
O    0.1503480   2.6372208   1.2948904
H   -0.2010881   1.9556193   1.8673966
H   -0.1228877   3.4582839   1.7036065
O    4.7734520  -1.7041195   2.4415232
H    4.2538744  -0.9736582   2.7766600
H    5.6211466  -1.6151477   2.8766658
O   -0.5684529   1.9645861  -1.2359617
H   -0.3825860   2.3620865  -0.3854923
H   -1.1173619   2.6064695  -1.6860016
O   -0.9448220   0.8415003   2.9694606
H   -1.4962442   0.1415669   2.6203502
H   -0.3821257   0.4067870   3.6099670
O   -0.9789076  -0.6937915  -0.5630186
H   -1.0810957   0.2163262  -0.8406778
H   -0.2099308  -0.6859687   0.0065996
O    1.4926248  -4.7595435   1.0976534
H    1.3274295  -5.6976701   1.0055651
H    0.6770381  -4.4059566   1.4521192
O    0.5733954  -1.7464863  -2.5692175
H    0.1906233  -2.0962168  -3.3735964
H   -0.1795087  -1.5309333  -2.0191961
O   -0.2998368  -3.0796665   2.3585420
H   -0.1367673  -3.1042078   3.3012283
H   -1.1854531  -2.7261916   2.2773606
O   -2.3918810  -1.3352593   1.7040135
H   -2.1650463  -1.1409066   0.7948246
H   -3.3473102  -1.3900322   1.7064889
O    3.6979079   1.0804897  -0.9008075
H    2.9561026   1.0002177  -1.5296691
H    3.4307319   1.5657453  -0.0974834
H    4.0711129   0.2064929  -0.6793730
58
   Energy =    -1119.8318984632  kJ/mol
O   -0.6854156  -0.3235277   4.2311264
H   -1.1205278   0.1161312   4.9613515
H   -0.9881937   0.1455301   3.4538481
O    2.1237998  -0.3477992   4.2550332
H    2.4097085  -0.1026249   5.1348042
H    1.1680437  -0.3254156   4.2983976
O    3.1115787  -2.5576871   2.8019504
H    2.8561813  -1.8639700   3.4097167
H    3.7139310  -3.1065383   3.3037326
O   -1.4496164  -2.8576030   3.2996310
H   -1.7443535  -3.5059062   3.9389151
H   -1.2825732  -2.0696910   3.8164893
O   -0.0848042  -3.5853959  -1.0979512
H    0.2030903  -3.6306236  -0.1864017
H    0.6940556  -3.3121721  -1.5822831
O    1.2996934  -0.0991686  -2.0947077
H    1.1655972  -0.3029342  -1.1693164
H    1.6906157  -0.8922563  -2.4608264
O   -1.4738284   0.2496703  -2.1496499
H   -1.5164854   0.9524252  -1.5014469
H   -0.5446849   0.1810643  -2.3683663
O    3.8649091  -1.9636251   0.0402072
H    4.2050093  -1.0695662   0.0111922
H    3.6839233  -2.1215436   0.9665749
O   -3.0316335  -1.7208896   1.1467854
H   -2.6315322  -0.8917968   1.4082722
H   -2.7095500  -2.3551717   1.7869414
O   -1.3772054   2.3115901  -0.1723835
H   -1.8812716   3.0990879  -0.3763831
H   -0.4755539   2.6199794  -0.0842252
O    4.6463683   0.7894200   0.0539565
H    4.2344107   1.2586928  -0.6712505
H    5.5643061   1.0582898   0.0231270
O    0.6871482  -3.0547108   1.5266926
H    1.5067586  -3.1795790   2.0047073
H    0.0065091  -3.1203004   2.1962295
O    0.7525081  -0.4932407   0.5438446
H    1.4693430  -0.0527493   0.9998778
H    0.8035324  -1.4023893   0.8382877
O    2.9726109   1.9686036  -1.7689419
H    2.4206474   1.2494604  -2.0755699
H    3.2028951   2.4498955  -2.5634094
O   -1.4450127   0.4196141   1.7980937
H   -0.6801499   0.1355731   1.2979369
H   -1.6967434   1.2523556   1.3993150
O    2.5628147   1.0469072   1.8321395
H    3.4529254   1.0036441   1.4833093
H    2.6477425   0.7634943   2.7422580
O    2.3639589  -2.6475603  -2.1157909
H    2.8590608  -3.2067944  -2.7141073
H    2.9472462  -2.5208969  -1.3677377
O    1.1899231   2.9996389   0.2230560
H    1.5819379   2.5269937   0.9570738
H    1.7743287   2.8249409  -0.5143733
O   -2.1040356  -2.0269507  -1.2095178
H   -1.3299197  -2.6207964  -1.1928570
H   -2.5059200  -1.9434546  -0.3242479
H   -1.8728413  -1.1533635  -1.5777302
58
   Energy =    -1119.7855739343  kJ/mol
O    2.1533728  -3.1620669  -1.6668976
H    1.7601566  -3.2513443  -2.5348042
H    2.7704466  -3.8910888  -1.6069118
O   -3.8059359  -1.0925483  -0.2659071
H   -3.6276345  -0.8525592  -1.1750083
H   -3.4535152  -1.9779364  -0.1779367
O   -0.2904838  -0.3237223   1.8372647
H    0.4934364   0.2078805   1.7004473
H   -0.1216570  -1.1299883   1.3501469
O   -2.7525381  -0.4322329  -2.7357061
H   -2.6972507  -1.2201262  -3.2760938
H   -1.8699274  -0.3208018  -2.3829561
O    3.2860046   0.9004970  -3.3963995
H    2.9389907   1.7911504  -3.3498248
H    4.1440103   0.9985445  -3.8087878
O   -2.1238834   2.6834301  -0.4413992
H   -2.4485758   2.5736968  -1.3349230
H   -1.1744741   2.7548769  -0.5381910
O   -0.2396273  -0.1365963  -1.8095564
H    0.0406070   0.6853382  -1.4073825
H   -0.0616491  -0.8018184  -1.1449855
O    0.0234326  -2.2672552  -0.1215523
H   -0.7302368  -2.8343259  -0.2836155
H    0.7722790  -2.7631750  -0.4519218
O    1.7864458   3.1812587  -3.1586535
H    2.0341658   4.0825267  -3.3640848
H    1.0588635   2.9915248  -3.7506638
O    3.1640478  -0.5264536  -0.9116550
H    3.2602263  -0.0310417  -1.7247774
H    2.8734937  -1.3940420  -1.1922257
O    0.9438213  -0.4140364  -4.1983119
H    1.8397728  -0.0786327  -4.1732833
H    0.6213599  -0.3040007  -3.3040177
O   -2.3529079  -3.5268485  -0.8225345
H   -2.6317287  -4.4083134  -0.5752900
H   -2.3291883  -3.5421678  -1.7791191
O    0.5720711   2.2778088  -0.8391955
H    1.0776010   2.7308989  -1.5137325
H    1.2027648   2.1090150  -0.1394917
O   -2.7111284   2.2279889  -3.2157462
H   -3.4247141   2.7192819  -3.6222902
H   -2.9916395   1.3142330  -3.2628082
O    2.0766657   0.9816862   1.0450917
H    2.7271965   1.2162891   1.7066221
H    2.5395053   0.3892373   0.4529473
O    0.7157729  -3.0472064  -4.0940360
H    0.8709637  -2.1265006  -4.3039597
H    1.0183939  -3.5237987  -4.8667789
O   -0.2078460   2.2534955  -4.6389784
H   -0.0037798   1.3226608  -4.7270411
H   -1.0648337   2.2720428  -4.2134443
O   -2.0301679  -3.1044707  -3.5640056
H   -2.4758232  -3.6060659  -4.2463873
H   -1.1041882  -3.1453386  -3.8022128
O   -2.5108561   0.6636745   1.0510677
H   -1.6594858   0.3025591   1.3624354
H   -2.3781282   1.4515652   0.4908918
H   -3.0361901  -0.0159967   0.5881888
58
   Energy =    -1119.7192779943  kJ/mol
O   -0.2033491   4.0588352  -2.9777831
H    0.3513581   4.7482369  -2.6132608
H   -0.8179931   3.8487173  -2.2749926
O    3.9135766   0.0127334  -2.4767073
H    3.9996962   0.7797790  -3.0424595
H    3.0081511  -0.2731863  -2.5963143
O    4.9182198   2.9436211   0.3082332
H    4.4533089   3.3759164  -0.4078883
H    4.5391736   3.3201113   1.1022297
O    0.5224241  -0.1474941  -0.3116722
H    0.8590778   0.7321086  -0.4814211
H    0.5368516  -0.5788985  -1.1657994
O   -1.2026338   4.6512141   1.9437035
H   -1.7851029   5.2819562   2.3664863
H   -1.2347248   3.8791258   2.5082397
O    1.1567667  -0.4422804  -3.0385985
H    0.9741262  -1.1369921  -3.6709507
H    0.9211368   0.3653644  -3.4947122
O    1.2540999   2.4165782  -0.3418616
H    0.4546842   2.9106856  -0.5225378
H    1.9271822   2.8487116  -0.8672873
O    3.2253486   3.7214854  -1.7196253
H    3.4361093   3.4085430  -2.5991128
H    2.8598766   4.5952159  -1.8570168
O   -1.0289005   2.0761515   2.9919661
H   -1.3656780   1.7145988   3.8115464
H   -1.3906140   1.5076645   2.3123801
O    3.3853764   4.1890541   2.3379138
H    2.8449713   3.4660788   2.6559080
H    3.7987639   4.5437559   3.1247738
O   -1.3269096   3.3141786  -0.5071654
H   -1.4646507   3.9089476   0.2298072
H   -1.7298061   2.4915184  -0.2301170
O    3.5760848   2.3281456  -4.0846495
H    2.6734187   2.2527776  -4.3934617
H    4.0810291   2.5414500  -4.8691135
O    2.7027239  -0.4037294   1.4863271
H    1.9659788  -0.6052419   0.9097418
H    2.4124063   0.3565846   1.9898045
O   -1.8171356   0.7656847   0.7043321
H   -2.5643558   0.1716339   0.6363842
H   -1.0844019   0.2727305   0.3356200
O    1.3218261   5.7174305   0.9982513
H    0.5358539   5.3515404   1.4034962
H    2.0473772   5.2896772   1.4526234
O    1.5557254   5.8761080  -1.6717237
H    1.4267604   5.9057295  -0.7239147
H    1.6339278   6.7937022  -1.9320246
O    1.7217958   2.0758858   2.3167967
H    0.8661495   2.0504114   2.7446654
H    1.5273707   2.2872988   1.4039141
O    0.8697233   2.0237002  -4.3027375
H    0.3826012   2.0828298  -5.1243622
H    0.5129480   2.7273985  -3.7610999
O    4.5498779   0.4550119  -0.0323821
H    4.7057826   1.4058140   0.1220678
H    3.8676051   0.1050148   0.5711006
H    4.3218537   0.2800403  -0.9648924
58
   Energy =    -1119.4608763889  kJ/mol
O    2.1439311   3.5884337   0.9009335
H    2.6698808   3.1399137   0.2390739
H    2.7191833   3.6500138   1.6632615
O    3.4054372   3.5159543   3.3851065
H    4.2243655   3.9362141   3.6470024
H    3.5284237   2.5927629   3.6052047
O   -0.1768769   5.0890690   0.7374048
H   -0.6079350   4.6397668   0.0106533
H    0.7334689   4.7971296   0.6938925
O    0.6512394   1.3240531   4.2877057
H   -0.0815000   0.8309210   4.6561687
H    0.4227126   1.4403382   3.3656946
O   -0.3140365  -1.1588723  -1.5921775
H    0.1559868  -1.6183669  -0.8966244
H   -0.1179609  -1.6582182  -2.3846795
O   -1.8624844   0.2339662   4.2325088
H   -1.8103267  -0.4092129   3.5257900
H   -2.4460567  -0.1650896   4.8775275
O    0.3890402   1.6136693   1.6215233
H   -0.4656254   1.5819666   1.1921133
H    0.7925592   2.4171756   1.2938021
O    3.1988675   1.6127663  -0.7999417
H    3.9995258   1.4706201  -1.3045129
H    3.1853676   0.8971458  -0.1646809
O   -2.7572404  -0.8176171  -0.3755441
H   -2.0573052  -1.0480934  -0.9861362
H   -3.5525142  -1.1627594  -0.7808436
O    0.6019062   1.5840971  -2.0192274
H    1.5040740   1.6073604  -1.7007885
H    0.3093202   0.6895310  -1.8460330
O    0.8096583  -2.2004724   0.6945069
H    1.1514920  -3.0889300   0.7927114
H    1.5396478  -1.6336977   0.9429682
O    3.2071060   0.7515083   3.8183686
H    3.7364338   0.2718914   4.4552603
H    2.3288170   0.7653242   4.1981958
O   -2.1184166   1.7227619   0.5280219
H   -2.4723799   0.9138822   0.1588676
H   -2.0582338   2.3203353  -0.2170521
O   -2.7178796   2.6815307   3.0383506
H   -2.7168940   2.3617165   2.1363699
H   -2.4652477   1.9217871   3.5625815
O   -1.1912507   3.4775617  -1.3470695
H   -1.5479659   3.9116725  -2.1217651
H   -0.5140293   2.8943777  -1.6892960
O    2.4201623  -0.1033195   1.2144136
H    2.8913684  -0.0193368   2.0431252
H    1.6481364   0.4522685   1.3200031
O   -1.6145318  -1.4996912   2.1653480
H   -2.1398287  -1.3501841   1.3794968
H   -0.7575651  -1.7671755   1.8338190
O    0.8567118   4.0439656   4.6520506
H    1.7277725   4.1504788   4.2702660
H    0.7553259   3.0983052   4.7583452
O   -1.0728387   4.6156515   3.0831614
H   -0.3352368   4.4404736   3.6975243
H   -0.7471037   4.8056058   2.1831616
H   -1.7140763   3.8801304   3.0802176
58
   Energy =    -1119.4470312028  kJ/mol
O   -1.6476635  -3.6959035   0.3405594
H   -1.2596022  -4.5154820   0.0346986
H   -1.4335112  -3.6621977   1.2726828
O   -0.3570532  -5.8150945  -0.9133721
H   -0.4330455  -6.7484163  -0.7159211
H    0.5745249  -5.6227244  -0.8084569
O   -3.7939957  -2.7413804  -1.0901526
H   -3.9316810  -1.8848923  -0.6860214
H   -3.2128107  -3.2016080  -0.4849536
O    1.1765562  -2.9027293  -2.5966168
H    1.5666392  -2.2854352  -3.2151914
H    0.6164290  -2.3625425  -2.0395647
O    0.1751568   1.3828612   1.9691066
H    0.3607037   1.9247051   2.7358066
H    0.0497428   2.0097222   1.2569494
O    1.2888778  -0.3500302  -3.7687276
H    1.6055065   0.2337403  -3.0796634
H    1.6573451   0.0091871  -4.5756019
O   -0.3181384  -1.6001493  -0.7823153
H   -0.9422031  -0.8999553  -0.9723755
H   -0.8401772  -2.2762220  -0.3507455
O   -0.5743279  -3.0293103   2.7581345
H    0.3468883  -3.0636405   2.5011649
H   -0.5907728  -3.3963738   3.6417890
O   -0.0471158   2.6164031  -0.5328713
H   -0.1301123   3.5374920  -0.7789570
H    0.7517555   2.3222864  -0.9700799
O   -1.9372360  -0.5741768   2.2690159
H   -1.4619142  -1.3756771   2.4870017
H   -1.2595746   0.0993606   2.2144839
O    1.7364631  -0.4612645   0.5224548
H    0.9532275  -0.8793398   0.1652347
H    1.4052308   0.1347831   1.1939187
O    2.1134240  -4.6011708  -0.7048140
H    2.9678403  -5.0129859  -0.8322206
H    2.0300093  -3.9902283  -1.4366900
O   -1.8530368   0.6029122  -1.3611236
H   -2.6332852   0.5521831  -0.8093174
H   -1.4059675   1.3981367  -1.0719898
O   -1.6092955  -0.4947671  -3.8748529
H   -0.6530479  -0.5070244  -3.9107919
H   -1.8139729   0.0560659  -3.1195109
O   -3.7761506  -0.3067842   0.3362374
H   -3.2240823  -0.4494964   1.1048108
H   -4.6018727   0.0215199   0.6915549
O    1.9315483  -3.0576736   1.7630469
H    2.1265790  -2.1750505   1.4487371
H    2.0205797  -3.6131892   0.9888847
O    2.1148005   1.1977415  -1.5481349
H    2.1512179   0.5846124  -0.8142427
H    2.9990348   1.5597186  -1.6024797
O   -0.8760408  -4.5554712  -3.4314799
H   -0.0743756  -4.0476866  -3.3076297
H   -0.8979631  -5.1549318  -2.6858139
O   -2.6797743  -2.7626621  -3.3767582
H   -2.2784080  -1.8984820  -3.5871946
H   -2.0201616  -3.4803343  -3.4219600
H   -3.1252237  -2.7447152  -2.5087499
58
   Energy =    -1118.0841757843  kJ/mol
O   -0.0456238   4.0519494  -0.9309554
H   -0.1812994   4.9347205  -1.2746975
H    0.1538274   4.1833450  -0.0042377
O    1.2333369  -1.7845379  -1.3166053
H    0.7305820  -1.0350345  -1.6349347
H    2.0639513  -1.4096360  -1.0244077
O    0.7453004  -1.9834234   2.7767019
H    1.3488784  -1.2617523   2.6013859
H    0.1087058  -1.6197532   3.3917976
O   -0.1825980   0.5166645  -1.7894790
H    0.3959721   1.1270150  -2.2461849
H   -0.1980073   0.8312587  -0.8857952
O   -1.8024782   3.8851736   3.5244616
H   -2.5642387   3.5707085   3.0379600
H   -2.1211076   4.6525016   3.9993661
O   -2.8425265   0.2394521  -1.7820804
H   -1.9520563   0.2823044  -2.1300427
H   -3.3934974   0.0913105  -2.5504138
O   -0.2727566   1.1810132   0.8497960
H    0.5125485   0.7816485   1.2235005
H   -0.1976092   2.1094004   1.0695714
O    2.0682370   0.3210981   1.8960345
H    2.3336122   1.0454844   2.4623310
H    2.6797134   0.3549995   1.1606445
O   -3.6762046   2.7132269   1.9041575
H   -4.6090559   2.9264420   1.9175439
H   -3.4120427   2.8491527   0.9944356
O   -1.0851842  -0.5709809   4.3812698
H   -1.5498684  -1.0286394   5.0816044
H   -1.7655202  -0.3527827   3.7445722
O    0.2803315   3.7462537   1.7124068
H    1.0497602   3.5562255   2.2488022
H   -0.4031876   3.9695551   2.3439045
O    3.1884288   0.3226594  -0.6625668
H    2.8321851   1.0726218  -1.1384850
H    4.1101436   0.2920786  -0.9182184
O   -2.5987946  -1.7570484   0.2677888
H   -2.7297974  -1.1292558   0.9781169
H   -2.7194312  -1.2440949  -0.5310709
O   -2.7803023   2.8751232  -0.6112329
H   -2.8381395   2.0208390  -1.0386726
H   -1.8940663   3.1804386  -0.8041565
O   -0.0517109   2.0378378   4.8892833
H   -0.7675154   2.5709268   4.5438977
H   -0.3706674   1.1377796   4.8259329
O    2.1154244   2.5887604   3.4637677
H    1.4328218   2.3709928   4.0981826
H    2.8275216   2.9492934   3.9917685
O   -2.4413463   0.2162417   2.1976976
H   -1.6884316   0.5994562   1.7481231
H   -3.0911253   0.9185171   2.2188603
O    1.8432957   2.4094928  -2.1329766
H    2.2481532   2.8163048  -2.8987740
H    1.3381514   3.1132761  -1.7263202
O   -0.2467956  -2.6979765   0.5492063
H   -1.1543499  -2.3578099   0.4359920
H    0.3355759  -2.4025174  -0.1758681
H    0.1181827  -2.4513987   1.4199393
58
   Energy =    -1118.0542381615  kJ/mol
O    0.7277846   3.1203794  -3.4582537
H    0.5643294   3.2918296  -4.3854745
H    0.4581900   2.2109630  -3.3312426
O    2.2278574  -0.7736859  -1.8931401
H    1.4901695  -0.5063341  -2.4410368
H    2.7596483  -1.3303131  -2.4616609
O    3.4760723   1.1125162   2.1772559
H    3.4262942   1.9999983   2.5318670
H    3.5168151   1.2349653   1.2289957
O   -0.9060773   0.3104784  -0.4493292
H   -1.7604059   0.3270074  -0.0183990
H   -0.4439205   1.0699279  -0.0950713
O    0.4639679   6.5193004   0.0862210
H    1.3566035   6.1979239   0.2117993
H    0.5724586   7.4348348  -0.1704456
O   -2.6149078   1.1887096   1.5023250
H   -2.6805156   2.1129548   1.2629142
H   -3.4932486   0.9556524   1.8024133
O    0.5344677   2.4360259   0.3464671
H    0.2575838   3.1356531  -0.2448944
H    1.4131612   2.2028652   0.0474937
O    2.9746196   1.5309399  -0.5310572
H    3.3257399   2.1784734  -1.1420123
H    2.8598346   0.7407932  -1.0586402
O   -1.1169469   5.6565387   2.1701432
H   -0.5941549   6.1352629   1.5272101
H   -1.5031605   6.3376501   2.7203956
O    3.1417891   3.8622610   2.6855430
H    3.6322872   4.2876695   3.3886010
H    2.2326023   3.8777846   2.9838542
O   -0.5596047   4.3334059  -1.2356664
H   -0.2335401   5.2080385  -1.0245954
H   -0.2620409   4.1761348  -2.1315307
O    0.8229589  -1.5980231   0.5064062
H    1.4874061  -1.5691832  -0.1817286
H    0.1073516  -1.0578693   0.1717553
O   -0.5401648   0.9631824   3.4523187
H   -0.2638488   1.8790570   3.4782863
H   -1.2680875   0.9496931   2.8311924
O   -2.6376754   3.7472236   0.6625359
H   -2.2834953   4.4146839   1.2498215
H   -2.1665452   3.8771698  -0.1602651
O    2.8618809   5.3839356   0.2734196
H    3.0485005   4.8475779   1.0437083
H    3.0076809   4.7972823  -0.4684912
O    3.1678102   3.7583525  -2.1555063
H    3.8378231   4.0916792  -2.7520189
H    2.4054043   3.6042372  -2.7130338
O    0.4953337   3.4841881   2.8705930
H    0.4897374   3.1834131   1.9621029
H   -0.0652311   4.2598285   2.8700031
O   -0.0521201   0.4516273  -2.9660816
H   -0.6088749   0.0434479  -3.6288522
H   -0.5654672   0.4051253  -2.1597544
O    1.4633115  -0.3828660   2.6568392
H    0.6951335   0.1281172   2.9746196
H    1.2406246  -0.8983394   1.8587895
H    2.2340545   0.1951744   2.5018874
58
   Energy =    -1118.0330884674  kJ/mol
O    1.1091246  -4.0239174   0.5787896
H    1.1713971  -3.6731154  -0.3094172
H    1.6479182  -4.8146741   0.5627723
O   -5.4621283  -2.7885206   1.5910555
H   -5.4564285  -2.2753233   0.7833134
H   -4.9531380  -3.5713864   1.3815293
O   -2.0491616  -2.2742168   3.9289135
H   -1.2957150  -1.6856364   3.9706566
H   -1.7961007  -2.9431935   3.2930821
O   -4.5925215  -1.3819552  -0.5974577
H   -3.7563758  -1.2657325  -0.1466764
H   -4.8551909  -0.4964487  -0.8479260
O    2.2530381  -0.3634979  -0.4542831
H    3.1619680  -0.2007502  -0.7057010
H    1.9665278  -1.0692683  -1.0336373
O   -3.8624398   1.0641393   2.1211709
H   -2.9147882   1.1951916   2.0960097
H   -4.1435984   1.1706619   1.2126259
O   -2.0895668  -1.3673876   0.4636039
H   -1.7250919  -0.6231341   0.9422438
H   -1.8407351  -2.1317479   0.9829182
O   -1.4798584  -3.7477461   1.6194664
H   -2.1249948  -4.3162817   1.1994455
H   -0.6383612  -4.0409385   1.2705080
O    0.4026814   1.7287629  -0.3555011
H    1.1096674   1.0945768  -0.4731021
H    0.8182850   2.5797126  -0.4933763
O    1.9517698  -1.7198741   2.0894729
H    1.7191328  -2.5772222   1.7335438
H    2.1188884  -1.1774987   1.3189201
O   -1.2973325  -1.6974563  -2.0652637
H   -1.9515280  -2.3084940  -2.4036605
H   -1.5241911  -1.5902392  -1.1417428
O   -3.7264736  -4.7641790   0.3210259
H   -4.0307240  -5.6688114   0.2508598
H   -3.7194603  -4.4427955  -0.5803701
O   -1.1305042   0.8042016   1.7815822
H   -0.5799162   0.5354874   2.5167670
H   -0.5379065   1.2786803   1.1988738
O   -4.3023208   1.3323175  -0.6839148
H   -3.4668131   1.3812437  -1.1480101
H   -4.7971631   2.0878625  -1.0003546
O    0.1842378  -0.5766570   3.7399105
H    0.6097354  -0.2949457   4.5495041
H    0.8754662  -1.0177894   3.2464971
O    1.1992887  -2.5459942  -1.7921658
H    1.5744696  -2.8591461  -2.6149820
H    0.2997632  -2.3065662  -2.0143804
O   -1.9264259   1.1625239  -1.9720563
H   -1.7670960   0.2660883  -2.2667909
H   -1.1334999   1.4020039  -1.4927142
O   -3.6556740  -3.3558827  -2.1155379
H   -4.1755987  -2.6166950  -1.8006871
H   -4.1240711  -3.6659621  -2.8903322
O   -4.2530403  -1.2159219   3.2008094
H   -3.4088226  -1.6065402   3.4955965
H   -4.1131781  -0.3487112   2.7758744
H   -4.7391299  -1.8244808   2.6129671
58
   Energy =    -1117.0726847401  kJ/mol
O    3.1685071   3.5377052  -2.0216757
H    3.2044169   2.8665120  -1.3404551
H    2.4322951   4.0952180  -1.7706326
O   -2.5930712   0.5783873  -4.0815662
H   -2.1767830  -0.0804729  -3.5261756
H   -2.8469704   1.2757762  -3.4773847
O   -2.7280557   2.4353729   0.3969474
H   -2.2801088   1.6036545   0.5500470
H   -3.4332216   2.4507253   1.0437523
O    2.7948925  -0.2651985  -3.8788018
H    2.1247091  -0.6613004  -4.4354064
H    2.6143157  -0.6090388  -3.0041492
O   -3.2143389   2.7996653  -2.3274403
H   -3.1807455   2.6534855  -1.3822661
H   -4.0696273   3.2018217  -2.4777842
O    0.6951127   3.0343589  -5.3528727
H    0.1298019   3.3407743  -4.6440818
H    0.2171486   2.3019398  -5.7414134
O   -0.3257637   4.0695981   0.9049127
H   -1.1813258   3.6680967   0.7543761
H    0.1866999   3.3871439   1.3379123
O    0.2513099   1.2067718  -1.8160698
H    0.0318550   0.4926072  -2.4141164
H   -0.0549192   1.9960564  -2.2622813
O    2.5451419   1.3466533  -0.3805320
H    2.9790706   0.4950219  -0.4282935
H    1.7896549   1.2639539  -0.9621258
O   -0.6208924   3.4942999  -2.9918853
H   -1.5629331   3.5306949  -2.8273067
H   -0.2580575   4.2083716  -2.4681452
O    0.8548092   5.0188441  -1.2996353
H    0.4802223   4.7609941  -0.4575847
H    0.9626216   5.9674767  -1.2338795
O    0.6596532  -1.3362612  -5.3807811
H    0.8036585  -1.9992957  -6.0556878
H    0.1458659  -0.6571089  -5.8173884
O   -0.8713771   0.8207964  -6.1127921
H   -1.5626516   0.8076729  -5.4511135
H   -1.3376218   0.8918590  -6.9455089
O   -0.6315422  -1.1024570  -2.9598809
H   -0.2146492  -1.5222194  -3.7121117
H   -0.5165512  -1.7259167  -2.2429943
O    1.0991820   1.7999395   1.8617016
H    1.5297779   1.7809656   2.7161479
H    1.8055503   1.6500561   1.2336650
O    2.5685630  -1.3404807  -1.2291579
H    1.7453603  -1.6814047  -0.8799310
H    3.1857830  -2.0664435  -1.1404516
O   -0.8811450   0.4023062   0.4966718
H   -0.2933866   0.7142381   1.1844870
H   -0.5197169   0.7664663  -0.3111701
O   -0.0241935  -2.0604890  -0.3889491
H   -0.2835616  -2.8351338   0.1095536
H   -0.4058637  -1.3265958   0.0922783
O    2.8208423   2.2795579  -4.2116931
H    2.9539245   2.7690288  -3.3780907
H    2.8045484   1.3160241  -4.0583218
H    2.0150644   2.5786785  -4.6736828
58
   Energy =    -1116.9768743915  kJ/mol
O   -0.7919987   3.9761911   3.3611061
H   -1.4587871   4.4772409   3.8303541
H   -0.9635382   4.1552770   2.4367936
O    1.9052682   4.2136780   3.8902102
H    0.9567180   4.1927956   3.7650393
H    2.0736910   5.0583114   4.3074385
O    3.1004494   3.4597775   1.4195034
H    2.7504991   3.9178338   2.1834213
H    3.8867782   3.0203230   1.7426410
O    3.1946140   1.8801560   4.7446087
H    2.7064356   2.6876507   4.5849677
H    3.3922269   1.9003411   5.6807674
O    4.0835405  -0.2101463   0.7769174
H    4.4543251   0.4530792   1.3587267
H    3.9111491   0.2569632  -0.0403593
O    0.1733241  -1.6776589   0.3364855
H    0.3497270  -1.0941774  -0.4012696
H   -0.6431631  -1.3491214   0.7123354
O    0.8622707   0.3916509  -1.3568079
H    0.2697221   0.8085003  -1.9820870
H    1.7277444   0.4697355  -1.7576935
O    2.9227394   3.6216921  -1.4016720
H    2.0168832   3.8485469  -1.6109869
H    3.0185315   3.8458842  -0.4762461
O    1.4887209  -0.3378379   4.0789237
H    2.1187977   0.3320000   4.3438230
H    0.6872043   0.1488822   3.8878060
O   -2.1178719  -0.3377914   1.3289255
H   -1.7841684   0.1316094   2.0932266
H   -2.8589026  -0.8432400   1.6624619
O    0.1701577   4.2866789  -1.8886728
H    0.0986083   4.9835885  -2.5406306
H   -0.2811026   3.5410587  -2.2839777
O    4.9836909   1.7819984   2.6124110
H    5.9182836   1.8691897   2.7989194
H    4.5705987   1.7328002   3.4742611
O    0.8937953   1.9460351   0.8608527
H    1.7712447   2.3149605   0.9599889
H    0.9515506   1.3961695   0.0797231
O   -1.0696028   1.9089540  -2.6126640
H   -1.5179909   1.7240683  -3.4376590
H   -1.7482683   1.8152271  -1.9444726
O   -0.5603536   1.1498575   2.9945380
H   -0.8554112   1.9800013   3.3682406
H   -0.0049146   1.4025438   2.2573214
O   -0.9928815   3.8306967   0.6933608
H   -0.2582794   3.2232120   0.6086647
H   -0.8703910   4.4563165  -0.0203948
O    3.4992472   1.0322174  -1.6742162
H    3.3874144   1.9825479  -1.6594986
H    4.1625216   0.8790659  -2.3468700
O   -2.6701122   1.8243569  -0.5005740
H   -2.3091412   2.5426636   0.0186435
H   -2.5797757   1.0540451   0.0600599
O    2.1587361  -1.4701357   1.8910488
H    1.9087491  -1.0524097   2.7367421
H    1.3876613  -1.5640519   1.3004482
H    2.8821631  -0.9818716   1.4546579
58
   Energy =    -1116.9658731772  kJ/mol
O    0.4807024  -0.4216490  -1.8029829
H    0.4714818  -0.8256347  -2.6704861
H    0.8212810  -1.1035830  -1.2243435
O    0.9598220  -2.3091293   0.1839333
H    0.2674379  -2.9605072   0.0736501
H    1.7537901  -2.8244534   0.3250253
O    0.3653061   2.2188818  -0.9629008
H    0.6490101   1.3754142  -1.3149316
H   -0.2038458   2.5826262  -1.6408443
O   -2.4852679  -1.6440822   1.1931501
H   -2.3682343  -1.1831831   0.3626525
H   -2.3198036  -2.5629482   0.9830119
O   -4.6550288  -0.0513006  -4.5374627
H   -5.1680630   0.5590256  -4.0081716
H   -4.9835043   0.0688798  -5.4282555
O   -4.7632178  -0.2433519   1.5069119
H   -5.3433145  -0.3434636   2.2614427
H   -4.1001078  -0.9236904   1.6221328
O   -2.1807350  -0.3997612  -1.1969225
H   -2.6614847   0.4114269  -1.3603385
H   -1.2702043  -0.1835021  -1.3969655
O   -0.3962744  -1.6302088  -4.1784721
H   -0.0074319  -2.1247245  -4.8996566
H   -1.0385601  -2.2280263  -3.7964583
O   -5.9006598   1.4249218  -2.6110286
H   -6.1293656   0.7422795  -1.9805174
H   -6.6790704   1.9797433  -2.6568688
O   -1.8608473   0.7982157  -4.6261023
H   -2.7689965   0.5035779  -4.5604899
H   -1.3429095  -0.0035806  -4.5574414
O   -5.0063731  -2.3845096  -3.0715612
H   -4.9762542  -1.6736335  -3.7115607
H   -5.6786186  -2.9787452  -3.4044596
O   -1.3547937  -3.8314912  -0.2282630
H   -1.4153632  -4.7831076  -0.1469680
H   -1.7061226  -3.6421407  -1.0980709
O   -3.4460103   2.0131304  -1.4981442
H   -4.3046336   2.0075295  -1.9207386
H   -2.9016568   2.5560869  -2.0679940
O   -3.1970760   2.1522128   1.2331335
H   -3.7052936   1.3850463   1.4958533
H   -3.3933143   2.2630090   0.3030442
O   -1.3982843   2.9239657  -3.0495551
H   -1.2059264   3.7085918  -3.5625966
H   -1.4502787   2.2208947  -3.6967328
O   -2.3039300  -2.7211456  -2.5316619
H   -2.4102845  -1.8558910  -2.1368523
H   -3.1775817  -2.9492063  -2.8487932
O   -6.1103097  -0.6506482  -0.9900367
H   -5.6486626  -0.5812762  -0.1546202
H   -5.6766213  -1.3725452  -1.4446027
O   -0.1507515  -0.5088518   2.1595389
H   -0.9821249  -0.9679693   2.0417224
H    0.4676374  -0.9867717   1.6072354
O   -0.6762592   1.8481752   1.3395389
H   -0.4421919   0.9633920   1.6780012
H   -0.2802942   2.0082923   0.4621793
H   -1.6434569   1.9760738   1.3206662
58
   Energy =    -1116.9125386605  kJ/mol
O   -0.9792420   3.4999174   1.3788517
H   -1.4763364   2.7192954   1.1351763
H   -1.5410971   4.2314531   1.1238506
O    4.2998268   0.8348188  -0.1575324
H    3.4767424   0.8673775  -0.6446907
H    4.3037596   1.6392024   0.3609295
O    3.4779924  -0.6424754   3.6317419
H    2.7945296  -1.1673002   4.0480217
H    3.1192180   0.2444449   3.6092775
O    1.6971951   0.9090230  -1.0546537
H    1.3276121   0.5877390  -0.2324394
H    1.4272338   0.2634734  -1.7075227
O   -3.1187151  -0.5713125   3.0155566
H   -2.9769253  -1.4414990   2.6433709
H   -4.0039191  -0.6064949   3.3775336
O    0.6227914  -1.6082687  -1.8087966
H   -0.2898193  -1.5612797  -1.5245694
H    0.5953373  -2.1130697  -2.6213687
O    0.6979323   0.1601451   1.3790406
H   -0.1900987   0.5144823   1.4202396
H    1.1954131   0.6861211   2.0049108
O    2.1845344   1.7229944   3.0533312
H    1.5739381   2.2718295   3.5450663
H    2.7056727   2.3421034   2.5424789
O   -2.1880401  -2.7261688   1.5605533
H   -1.2705430  -2.7390117   1.8323716
H   -2.4641757  -3.6414055   1.6046230
O    1.1328853  -1.8128735   4.7488745
H    1.1623732  -2.2254719   5.6118602
H    0.5157001  -1.0885342   4.8501977
O   -1.9304246   0.9643976   1.0224918
H   -2.4887426   0.5682399   1.6912154
H   -2.0632783   0.4207870   0.2461615
O    3.5846372   3.1954288   1.2361093
H    2.8836616   3.5066424   0.6637190
H    4.1566091   3.9542857   1.3494036
O    2.3248767  -2.8019355   0.2163491
H    1.6732707  -2.8880393   0.9119402
H    1.8500546  -2.3952351  -0.5082129
O   -2.0156257  -1.2631239  -0.7756691
H   -2.1658326  -1.8951424  -0.0729303
H   -2.7321022  -1.4145690  -1.3917673
O   -0.6375908   0.1737916   4.2815286
H   -1.5437817  -0.0237413   4.0456261
H   -0.6056090   1.1289111   4.3322751
O   -0.1479587   2.9748715   3.9932957
H   -0.5008564   3.3096265   3.1691273
H   -0.3074291   3.6759117   4.6249310
O    0.3664560  -2.3993301   2.1607072
H    0.5918416  -2.5198679   3.0829453
H    0.4817202  -1.4619651   2.0060711
O    1.4371447   3.6028001  -0.2897018
H    1.4106054   2.7939738  -0.8005314
H    0.6366582   3.5819788   0.2343584
O    4.1036008  -1.2650091   1.2339806
H    4.2197029  -0.4571859   0.6990716
H    3.8738017  -1.0487931   2.1573595
H    3.4433916  -1.8625778   0.8349556
58
   Energy =    -1116.9063372486  kJ/mol
O    1.2600768  -1.1471248   2.5397747
H    1.4579866  -2.0039372   2.9173399
H    1.7232606  -1.1411640   1.7023521
O    2.3062698   1.1769622   3.8651120
H    1.9756683   0.3498628   3.5151683
H    3.1950491   1.2465511   3.5171465
O    1.3363858   3.3702515   2.7346255
H    0.4791473   3.7177718   2.9800298
H    1.4686831   2.6235874   3.3184417
O    4.7660593   2.0054961   2.5425966
H    4.5856855   2.9443785   2.5852169
H    5.6238508   1.9069879   2.9553207
O    2.7893915   4.9926183  -0.1485454
H    3.1797916   4.9461911   0.7239703
H    1.8550476   5.1217854   0.0132219
O    1.5086258   2.0531153  -2.8794354
H    1.2827861   1.1431908  -2.6873804
H    0.7449999   2.5550043  -2.5951218
O   -0.5108704   3.2726728  -1.4094043
H   -1.4255754   2.9913385  -1.4052733
H   -0.5320472   4.1628575  -1.0587278
O   -1.1724206   4.4890157   2.4909229
H   -1.7497063   3.7687904   2.2382016
H   -1.6878414   5.0029322   3.1122783
O    4.6032408   1.1792943  -0.1513250
H    3.9658615   0.4702595  -0.0684482
H    4.7502521   1.4759428   0.7465829
O    0.7146641  -0.6142105  -2.1917203
H   -0.1875700  -0.6603715  -1.8759767
H    0.7364741  -1.2063625  -2.9432066
O   -2.6944562   2.4143799   1.7837907
H   -2.9370225   2.3693041   0.8591389
H   -2.2493675   1.5848259   1.9558010
O    3.6842517   4.5694655   2.4856142
H    2.8155308   4.3204570   2.8005270
H    3.9467857   5.2937349   3.0533827
O    0.8367037   1.8678125   0.5112516
H    0.4003226   2.3989878  -0.1545379
H    1.0647589   2.4892074   1.2024175
O   -2.9643698   2.0016622  -1.0776121
H   -3.7677999   2.1078080  -1.5866154
H   -2.7344358   1.0785698  -1.1819297
O    2.3064435  -0.3802286   0.1302707
H    1.9733872  -0.7937922  -0.6659013
H    1.8361387   0.4515443   0.1833590
O   -1.0096190   0.1461310   1.4622909
H   -0.3266542   0.7574042   1.1870538
H   -0.5563608  -0.4837610   2.0223305
O   -0.0216397   5.4796176   0.1890216
H   -0.2160813   6.4054119   0.0442852
H   -0.4594164   5.2685332   1.0134282
O   -1.8205543  -0.5404572  -0.9738469
H   -2.3685113  -1.3233900  -1.0249401
H   -1.5795806  -0.4761213  -0.0499184
O    3.4908297   2.9744883  -1.5577691
H    2.7427076   2.6071723  -2.0652904
H    3.2102743   3.7327019  -1.0113384
H    3.9228879   2.2875681  -1.0158725
58
   Energy =    -1116.5986065118  kJ/mol
O   -2.7679614   4.5202910  -0.3953527
H   -2.6749237   4.2118382   0.5057867
H   -2.0504438   5.1428773  -0.5111372
O    0.6619590   0.1735751  -2.8064721
H   -0.0777994   0.0793168  -2.2067020
H    0.4714171   0.9717368  -3.2988975
O    3.3471229   2.8262925  -1.0668801
H    2.6099030   3.3645246  -1.3543940
H    3.5459394   3.1426347  -0.1858291
O   -0.9824872  -0.8430545   1.5284955
H   -1.2968283  -0.2708808   2.2282513
H   -1.2225058  -1.7245899   1.8133425
O   -0.3513709   4.7452678   4.0592234
H   -0.5712465   5.3769953   4.7436402
H   -0.0804472   3.9604519   4.5351598
O   -1.2340021   0.5454672  -0.8482027
H   -2.0311718   0.9842636  -1.1445633
H   -1.5325033  -0.0650123  -0.1743607
O    0.1383054   2.4681231   0.5434259
H   -0.2657064   1.7596664   0.0427115
H    0.4326435   3.0927192  -0.1192173
O    0.8874121   3.9726111  -1.6305993
H    0.4322536   3.6476058  -2.4071646
H    0.5373417   4.8534146  -1.4983605
O    0.2972905   2.1198806   4.7756666
H   -0.4796465   1.6274223   4.5116496
H    0.5469714   1.7406048   5.6180801
O    3.5002530   3.8909020   1.5508808
H    4.3482637   4.1234742   1.9285570
H    3.1900150   3.1622649   2.0881811
O   -1.8534601   3.3712507   2.0743558
H   -1.0802182   3.1862729   1.5416914
H   -1.5528217   4.0106765   2.7198034
O   -0.5321867   2.6444985  -3.6104636
H   -1.4113457   2.5941374  -3.2357710
H   -0.6716402   2.9357076  -4.5113527
O    1.9089648  -0.5367911   1.0853827
H    2.0663003   0.1653537   1.7163260
H    0.9710346  -0.7144444   1.1530397
O   -1.8712924   1.0648080   3.4244156
H   -2.0224805   1.8727584   2.9343039
H   -2.7120458   0.8757727   3.8406495
O    0.9730014   5.2576880   1.5936795
H    1.8973796   5.0099482   1.5926198
H    0.7153548   5.2192668   2.5145451
O   -0.3984008   6.1671871  -0.5494354
H    0.0768782   6.0816459   0.2767872
H   -0.4080802   7.1080128  -0.7243768
O    1.9596276   1.8689709   2.4692308
H    1.5293278   1.9166867   3.3227041
H    1.2835588   2.1311045   1.8446764
O   -2.7951853   2.4435936  -2.0620911
H   -3.6845394   2.4112752  -2.4140229
H   -2.7942369   3.2046815  -1.4819226
O    2.6203253   0.3919677  -1.2006379
H    2.9091990   1.3214734  -1.1316688
H    2.3585220   0.0365828  -0.3303815
H    1.9034925   0.2911229  -1.8549824
58
   Energy =    -1116.5433673879  kJ/mol
O   -1.4493674  -5.2263547  -2.6389913
H   -0.8772073  -4.9126529  -3.3390450
H   -1.0981669  -4.8252863  -1.8442249
O   -3.4284468  -1.6892594  -3.8241856
H   -4.1483212  -1.2392171  -3.3824911
H   -3.6323287  -2.6193943  -3.7286211
O   -3.9066650  -4.2771077  -2.9055275
H   -3.0410135  -4.6749788  -2.8149886
H   -4.4387090  -4.9530078  -3.3249790
O   -4.7968585  -2.9367404  -0.6844403
H   -5.4178607  -3.4545684  -0.1725208
H   -4.5181235  -3.5228550  -1.3877380
O   -3.1125541   1.2320176  -1.4015761
H   -3.8708030   0.6930659  -1.6261669
H   -2.6863234   1.4078664  -2.2401796
O    0.5421359   0.6394397  -2.8434517
H    1.2263509   0.4986862  -3.4975844
H   -0.0334234   1.2957520  -3.2356722
O    0.7548052   0.1653276  -0.1207756
H    0.8242419   0.4920664  -1.0175874
H    1.1771034  -0.6931235  -0.1448007
O   -2.0302738  -0.0610040  -5.6265429
H   -2.5881414  -0.7353731  -5.2394238
H   -1.2239926  -0.5210465  -5.8591862
O   -2.5436722  -2.2167230   0.9228811
H   -3.3371808  -2.4396706   0.4365789
H   -1.8666750  -2.7802265   0.5487290
O    1.9875367  -2.4038627  -0.4254029
H    2.3619216  -2.5406886  -1.2954407
H    2.7096582  -2.5809867   0.1771076
O    0.3954444  -1.5371586  -6.2181917
H    0.5577532  -1.5727330  -7.1606574
H    1.1646220  -1.0955431  -5.8587575
O   -5.2288580  -0.5552034  -2.0187274
H   -5.2855101  -1.3168256  -1.4420357
H   -6.1305349  -0.2434223  -2.0937117
O   -0.9561461  -1.6360082  -2.6676128
H   -0.5253734  -0.7849230  -2.7446849
H   -1.8396704  -1.4891448  -3.0047585
O    2.4510468  -0.4537730  -4.6174020
H    3.2603931  -0.0208387  -4.8882850
H    2.7422992  -1.2117790  -4.1109929
O   -0.6328339  -3.4256590  -0.6357215
H    0.2725306  -3.3769681  -0.3294609
H   -0.7102100  -2.7132332  -1.2700034
O    0.3399468  -3.4757883  -4.1209316
H    0.3516550  -3.2148962  -5.0416105
H   -0.1587449  -2.7865870  -3.6825717
O   -1.7198218   1.8334231  -3.7811428
H   -1.9372825   2.7040919  -4.1135550
H   -1.8801412   1.2473647  -4.5205239
O    2.7179874  -2.7835307  -3.1185051
H    3.4159132  -3.4180363  -3.2802256
H    1.9335032  -3.1911342  -3.4849682
O   -1.7326757   0.1397320   0.4485054
H   -2.2496206   0.5520397  -0.2690990
H   -2.0531888  -0.7609632   0.6439663
H   -0.7786764   0.1398197   0.2433933
58
   Energy =    -1116.5129299708  kJ/mol
O    3.1425091   2.4705785   1.2229278
H    2.3215037   1.9790849   1.2382689
H    3.3497794   2.6203222   2.1451356
O    3.2769538   2.5610533   4.0264019
H    3.1384129   1.6543052   4.2992856
H    3.9795593   2.8776939   4.5937954
O    1.4593296   4.3753789   0.0422419
H    2.2160120   3.9325903   0.4259361
H    1.2802109   3.8901411  -0.7629363
O    0.0238100   0.8737701   3.7419352
H    0.1712532   0.8703110   2.7963667
H   -0.8778255   0.5700892   3.8452919
O    0.9764938  -2.2782611  -1.9870371
H    1.0334322  -2.6714860  -1.1164147
H    1.2726673  -2.9673719  -2.5813929
O   -2.4320094   0.2647668   2.6746094
H   -3.3014379   0.0404735   3.0057255
H   -2.2122675  -0.4481619   2.0751952
O    0.8654792   0.9307682   1.2073285
H    1.3403416   0.1159330   1.0448460
H    0.2955797   1.0324058   0.4452684
O    4.4826537   0.3389016   0.2069390
H    5.4240591   0.3910857   0.0429754
H    4.2501680   1.2025443   0.5474136
O   -1.5572980  -1.1655233  -1.8313202
H   -2.2024774  -1.4098286  -2.4945771
H   -0.7591562  -1.6244645  -2.0924596
O    2.2089085   0.2565183  -1.4509834
H    1.9710699  -0.6010741  -1.8028633
H    3.0990835   0.1412183  -1.1191012
O    0.9381808  -2.9418727   0.6793370
H    1.0140063  -3.8332621   1.0192293
H    1.6371769  -2.4574698   1.1182100
O    2.4315096  -0.0848343   4.3547074
H    2.5649359  -0.6039239   5.1475470
H    1.4908906   0.0907183   4.3383239
O   -0.9182876   1.3665078  -0.8529295
H   -0.4250299   1.8457085  -1.5184480
H   -1.2079031   0.5694753  -1.2964532
O   -2.2357396   2.6802760   1.1646696
H   -2.3588703   1.9480476   1.7684343
H   -1.9602615   2.2712673   0.3445020
O    1.1205498   2.6317168  -2.1988353
H    1.3111575   2.9626265  -3.0763424
H    1.6727774   1.8551783  -2.1100439
O    2.6563210  -1.1349556   1.7179765
H    2.7385630  -0.9005019   2.6421621
H    3.4629358  -0.8129588   1.3160537
O   -1.7085878  -1.7326716   0.9789670
H   -1.8230188  -1.5795426   0.0412526
H   -0.8428970  -2.1339171   1.0526741
O    0.5756689   3.5523980   4.0573465
H    0.2820631   2.6430908   4.1103304
H    1.5305227   3.4986395   4.0922122
O   -0.3861458   4.2942216   1.8180379
H    0.3046787   4.3277484   1.1296898
H   -1.1074381   3.6867940   1.5671301
H   -0.0097993   4.0579882   2.6867972
58
   Energy =    -1116.2052450855  kJ/mol
O   -1.4419642  -4.2431444   1.1878161
H   -1.9988130  -3.5137197   1.4593122
H   -0.6295898  -4.1204292   1.6785707
O   -1.0258104  -3.9264490  -1.4035531
H   -1.1969827  -4.1019057  -0.4784768
H   -0.9309989  -4.7929481  -1.7985738
O    0.8349219  -1.8537159  -1.4130760
H    0.3788805  -2.6948176  -1.4337022
H    0.5516835  -1.4075799  -2.2109418
O   -2.6298561  -2.0056072  -2.5183788
H   -3.3533913  -2.3786276  -3.0215725
H   -2.1847086  -2.7636662  -2.1401706
O   -0.2219143   1.7638029  -1.6924502
H   -0.2890474   1.0575954  -2.3348016
H    0.6506022   1.6608777  -1.3130128
O    1.1626646   1.3473206   2.0129275
H    1.7135475   1.6667452   1.2985415
H    1.7820529   1.0590692   2.6830920
O   -1.5093737   2.0311191   2.3090656
H   -1.7818006   1.3195144   2.8880765
H   -0.5531398   1.9934611   2.3161222
O    3.2476779  -0.8867112  -0.3743022
H    2.5778474  -1.4262057  -0.7939735
H    3.3556676  -1.2715696   0.4952226
O   -3.6426564  -0.3284117  -0.4359778
H   -3.4690090  -0.8605528   0.3402462
H   -3.3438252  -0.8673842  -1.1681388
O   -2.0823773  -0.1803501   4.0286204
H   -2.6287767   0.0505704   4.7796029
H   -1.2795661  -0.5302134   4.4145493
O    3.3789409  -2.0765521   2.2866722
H    2.5879714  -2.6093873   2.3660771
H    4.0987423  -2.6990320   2.3879442
O   -0.5202781  -0.4648141  -3.4192071
H   -0.4012140  -0.3807678  -4.3650460
H   -1.3487266  -0.9340223  -3.3224183
O   -0.0236945  -0.9011266   1.0031699
H    0.2752501  -1.0577110   0.1076450
H    0.4099109  -0.0882650   1.2621943
O    2.6344784  -0.0516783   3.9717429
H    3.0834114  -0.7321535   3.4704805
H    3.3158077   0.3255589   4.5279206
O   -2.5394645  -1.6936746   1.6809552
H   -1.6914555  -1.3051823   1.4669328
H   -2.7322187  -1.3777771   2.5635116
O    0.8380766  -2.9740744   2.5041997
H    0.6063622  -2.7483027   3.4048588
H    0.5332499  -2.2305724   1.9844528
O    2.3075023   1.6067829  -0.4482962
H    2.9361297   2.2182685  -0.8313944
H    2.7493764   0.7584209  -0.4779664
O    0.3346839  -1.3710788   4.8518992
H    0.4019420  -1.6781033   5.7558149
H    1.1261381  -0.8505775   4.7157743
O   -2.2353400   1.7594213  -0.1212670
H   -2.7846550   0.9633703  -0.2506557
H   -1.9719671   1.8604168   0.8128744
H   -1.4573549   1.7528718  -0.7102338
58
   Energy =    -1116.2018979759  kJ/mol
O   -1.9124045  -0.7002694  -0.8859753
H   -2.0504373  -1.2383774  -0.1067206
H   -0.9725996  -0.7609579  -1.0560780
O   -2.9000311  -1.7314442  -3.1872701
H   -2.7615288  -1.3743989  -2.3102370
H   -3.8459496  -1.8644569  -3.2455540
O   -1.6459001   2.0457234  -1.0626990
H   -1.0391298   2.2154255  -0.3423642
H   -1.9613188   1.1558636  -0.9061365
O    0.7163279  -1.5734296  -4.0122316
H    0.8355931  -1.1948997  -3.1414032
H    1.5637468  -1.4586915  -4.4418451
O    2.8472644  -1.6226340   2.1105604
H    3.5214288  -1.0525010   1.7413694
H    3.2216627  -1.9348094   2.9341038
O    3.3106344  -0.4379867  -3.9624872
H    4.0307398  -0.3068916  -4.5790207
H    3.7089474  -0.8950247  -3.2220048
O    0.7773801  -0.7495582  -1.4200201
H    1.2215141  -1.4548270  -0.9497094
H    1.2229998   0.0475242  -1.1337791
O   -1.4220451  -2.5576678   1.1435706
H   -1.0568571  -3.2652752   0.6127404
H   -2.0050666  -2.9978292   1.7617899
O    4.4540015  -0.0466879   0.4613955
H    4.6036004  -0.6250929  -0.2862134
H    5.3105011   0.3411309   0.6398784
O    0.2132882  -0.4346794   2.2066652
H   -0.3143434  -1.1600060   1.8729626
H    1.1034196  -0.7838814   2.2463543
O    2.1554865  -2.8251744  -0.2831495
H    1.5044121  -3.5246734  -0.3346720
H    2.3037300  -2.7039551   0.6544970
O   -0.8462293  -3.7127324  -3.0541514
H   -0.1933975  -3.1809914  -3.5090287
H   -1.6601255  -3.2161821  -3.1369887
O    2.2239092   1.4120164  -0.5321707
H    3.0182713   1.1203947  -0.0851843
H    1.6916410   1.8073299   0.1579519
O    1.9564338   2.0127480  -3.2178864
H    2.3645037   1.2172406  -3.5592048
H    2.1766202   2.0147513  -2.2865620
O    0.1667971   2.0427239   1.1297233
H    0.0768162   1.1925458   1.5597836
H    0.0288098   2.6812015   1.8291210
O   -0.1403794  -4.3024961  -0.5844824
H   -0.4211307  -4.0934537  -1.4751738
H   -0.2189908  -5.2544263  -0.5253185
O    4.2870400  -1.8505298  -1.6570206
H    4.9810753  -2.4812451  -1.8477152
H    3.5737229  -2.3793186  -1.3000717
O   -1.3812706   0.0699872  -4.7264732
H   -0.6392984  -0.5325420  -4.6786497
H   -2.1031562  -0.4052523  -4.3155232
O   -0.6006345   2.0692056  -3.3927339
H    0.3738244   2.0632055  -3.3419448
H   -0.9325948   1.3205866  -3.9233539
H   -1.0019383   2.0788480  -2.5033252
58
   Energy =    -1116.1400297568  kJ/mol
O   -1.5676849  -0.3234630   0.5478866
H   -2.0263587  -0.8166109   1.2277946
H   -2.1388149  -0.3822353  -0.2177554
O   -2.9632143  -0.3066619  -1.8761817
H   -2.3931939  -0.5258192  -2.6129978
H   -3.7523823  -0.8286143  -2.0198157
O   -0.9295388   2.4062445   1.2239732
H   -0.0004812   2.4538780   1.4485489
H   -1.0860490   1.4791256   1.0456302
O   -0.6954062   2.0235340  -3.6807115
H   -0.0915337   2.0138564  -2.9383533
H   -0.3633898   2.7165779  -4.2510681
O    4.9460463   1.1804949  -1.2068221
H    4.4558873   0.8490196  -1.9589654
H    5.7652689   0.6859114  -1.2174407
O    0.7430065   4.2568414  -4.3332578
H    0.6849885   4.8864681  -5.0516278
H    1.6632578   3.9946424  -4.3177481
O    1.1555756   1.8332020  -1.7445374
H    1.4816490   2.6032927  -1.2792551
H    1.0413855   1.1714322  -1.0627218
O    1.0387248  -0.5082252  -0.3792372
H    0.1788941  -0.7082127  -0.0097141
H    1.1032190  -1.0674046  -1.1531946
O    4.6613774   3.8672028  -1.7365701
H    4.9852617   2.9959980  -1.5086394
H    5.4290130   4.4344050  -1.6667951
O    3.1909134   0.6418430   1.0407422
H    2.5625481   0.0464627   0.6326607
H    3.8342514   0.8187620   0.3546903
O    3.1636799   0.7233715  -3.1782872
H    2.4306991   1.0993201  -2.6912010
H    2.8671138  -0.1541967  -3.4186493
O   -1.1080432  -0.5733275  -3.9789389
H   -0.9256982   0.3576002  -4.1053319
H   -1.4153375  -0.8757917  -4.8333024
O    2.1687703   4.0468723  -0.5452657
H    3.0867993   4.1277805  -0.8031955
H    2.1991937   3.8426020   0.3891856
O    0.0168633   5.2493219  -1.7660153
H    0.1921591   4.9745426  -2.6658036
H    0.8262101   5.0549061  -1.2937744
O    1.7853516   2.7550131   1.8318955
H    2.3404235   1.9922629   1.6707786
H    1.9416840   2.9759253   2.7498330
O    1.3330432  -1.5543479  -2.9862250
H    0.5144410  -1.3265758  -3.4265220
H    1.4799451  -2.4724655  -3.2127888
O    3.2858413   3.3936440  -4.2405892
H    3.3252868   2.4378540  -4.2130087
H    3.7984899   3.6768823  -3.4837413
O   -3.0325545   2.5496177  -2.3608117
H   -2.3034387   2.4162188  -2.9661596
H   -3.2577786   1.6698611  -2.0588952
O   -1.8275439   3.9498805  -0.6132997
H   -1.4646258   3.3697567   0.0823528
H   -1.1213907   4.4581034  -1.0551627
H   -2.3557726   3.4425401  -1.2580987
58
   Energy =    -1115.9108526662  kJ/mol
O   -0.2561931  -4.1363688   2.3835731
H   -0.4936637  -4.8526723   2.9721037
H   -1.0037686  -3.5398686   2.4177728
O   -0.1235139  -4.7005054  -0.4045287
H    0.5740335  -4.1024641  -0.6721581
H   -0.1699328  -4.6047074   0.5465334
O    1.2594673  -2.5104389  -1.5844075
H    2.1505681  -2.1799065  -1.6963851
H    0.9026733  -2.5438604  -2.4717814
O   -2.1735285  -3.9155576  -1.8972444
H   -2.7127788  -4.6655708  -2.1473254
H   -1.5095193  -4.2815295  -1.3132858
O   -0.8304397   0.1326923  -2.8609200
H   -0.7740113  -0.7584101  -3.2053088
H    0.0671009   0.3502513  -2.6100411
O    0.7605268   1.5472345   0.3854284
H    1.1859418   1.6760329  -0.4620881
H    1.4538479   1.6988871   1.0274243
O   -1.9935219   1.7205616   0.8670086
H   -1.0601727   1.8976445   0.7514570
H   -2.0496860   1.2694043   1.7091214
O    3.6112117  -0.9742737  -1.2599133
H    4.4827756  -1.1309999  -1.6227695
H    3.7424880  -0.9738590  -0.3119589
O   -3.5634481  -1.9544403  -0.4178380
H   -3.1628540  -2.6466285  -0.9434340
H   -3.2234188  -2.0965549   0.4653578
O   -1.9093432   0.2890490   3.2778233
H   -1.0099853   0.3174092   3.6037102
H   -2.4379394   0.6213713   4.0030813
O    3.8708881  -0.9357579   1.5355468
H    3.2032926  -1.5064736   1.9156141
H    4.6958229  -1.2553388   1.9005154
O   -0.5794414  -2.5457239  -3.6379728
H   -0.6264884  -2.8217247  -4.5531020
H   -1.2213554  -3.0949809  -3.1884015
O    0.1180645  -1.1090322   0.4489497
H    0.4170533  -1.4857258  -0.3784311
H    0.3143885  -0.1755177   0.3724071
O    2.7110657   1.4974376   2.3663274
H    3.3027887   2.1853827   2.6703779
H    3.2860723   0.7617152   2.1567296
O   -1.9899743  -2.0997898   1.8722592
H   -2.1926813  -1.4527532   2.5476145
H   -1.3184672  -1.6819125   1.3334568
O    1.6324496  -2.0275191   2.4686430
H    1.3425068  -2.9093926   2.7012019
H    1.0718545  -1.7763450   1.7348202
O    1.8246548   1.0146203  -2.1315555
H    2.1940061   1.5886859  -2.8022862
H    2.5323422   0.4059635  -1.9204474
O    0.6752554   0.1603069   3.9842930
H    1.2878026   0.8010911   3.6236923
H    0.9965114  -0.6835628   3.6672289
O   -2.7223135   0.3273558  -1.1265042
H   -3.0538519  -0.5503136  -0.8582423
H   -2.4567725   0.8579838  -0.3518382
H   -1.9926692   0.2492938  -1.7697080
58
   Energy =    -1115.8539407115  kJ/mol
O   -0.0475074  -1.7843242  -3.2409667
H   -0.9782394  -1.9457781  -3.0875980
H    0.1303706  -2.1923122  -4.0881718
O    0.0886242  -2.9137503   3.0850268
H   -0.7775416  -2.5436432   2.9158266
H    0.2352276  -3.5220899   2.3609539
O    2.8815784  -0.8208200   0.8256045
H    2.4151842  -1.3840846   0.2083033
H    2.9315390   0.0276020   0.3856781
O   -2.1362125  -1.6043068   2.1038741
H   -1.6164557  -1.0212435   1.5509354
H   -2.6349870  -1.0161173   2.6705384
O   -1.4184196   2.4859227  -2.7104933
H   -1.6394950   2.9516630  -3.5167580
H   -1.4439784   3.1585019  -2.0301733
O    0.2259763   1.2339162   3.3407024
H   -0.7211023   1.0966308   3.3339127
H    0.3970027   1.7650994   2.5632414
O   -0.6881990  -0.2143581   0.2533312
H   -0.1762577   0.5755931   0.4257968
H   -0.0526803  -0.8418106  -0.0905737
O    0.9932283  -2.1373762  -0.6817114
H    0.7304362  -2.9867154  -0.3275723
H    0.8242415  -2.2064409  -1.6211393
O   -1.5764781   3.8684934  -0.3006542
H   -1.6584187   4.8036300  -0.1144915
H   -2.3513546   3.4752289   0.1002956
O    2.6327178   1.5251594  -0.7452567
H    3.4295845   1.9503236  -1.0616271
H    2.1710292   1.2589340  -1.5401271
O   -2.7364288   0.4554395  -1.2925841
H   -1.9443703   0.2142200  -0.8126802
H   -2.4371420   1.0843541  -1.9488958
O    0.0069252  -4.3144284   0.6304451
H   -0.9266117  -4.2403941   0.4332674
H    0.2002090  -5.2463086   0.5299860
O    0.4740900   2.2193809   0.7666828
H   -0.0641865   2.9223496   0.4034410
H    1.2914252   2.2623138   0.2707281
O   -2.6520039   1.0081733   3.0845595
H   -3.0138441   1.4627982   2.3241391
H   -3.1232592   1.3770940   3.8313307
O    0.9845584   0.8786883  -2.7805803
H    0.2186120   1.4520741  -2.8007364
H    0.6377810   0.0081566  -2.9749285
O   -2.6865951  -2.0719262  -2.3518930
H   -3.4272594  -2.3772884  -2.8753637
H   -2.9278752  -1.1836337  -2.0900313
O   -3.5740888   2.1793704   0.6430475
H   -4.5075029   2.3893307   0.6205528
H   -3.4619872   1.5116400  -0.0332813
O   -2.5131960  -3.6020227   0.1476616
H   -2.6618076  -2.9447824   0.8272210
H   -2.6045845  -3.1215430  -0.6749189
O    1.6136286  -0.8988521   3.0395666
H    2.1159415  -0.8591153   2.2039301
H    1.0881023  -0.0880880   3.1762028
H    1.0521340  -1.6959862   3.0781217
58
   Energy =    -1115.8421991716  kJ/mol
O   -0.8695727  -4.3873125  -1.3165700
H   -0.1581571  -3.7615520  -1.4513401
H   -1.2768018  -4.1142811  -0.4947005
O    1.3560720  -2.6195981  -2.0490055
H    1.4876454  -1.9152441  -1.4146356
H    2.1530572  -3.1462491  -1.9915212
O    0.5233756  -1.1868448  -4.3070041
H    1.0333205  -1.3542340  -5.0993350
H    0.9407286  -1.7252447  -3.6348484
O   -2.8300389  -4.1249209  -3.0877826
H   -2.0991774  -4.3952947  -2.5322732
H   -2.9853093  -4.8747500  -3.6618023
O   -4.3210319   0.1224282  -3.6125651
H   -3.9374417   0.9986720  -3.5824556
H   -3.5888899  -0.4525022  -3.8345431
O   -2.5225333   2.0548081  -0.8081860
H   -1.8550487   2.5587241  -0.3430147
H   -2.6386994   2.5183870  -1.6373129
O   -2.3530994  -1.0508394   1.3075492
H   -1.6557725  -0.6544981   1.8295645
H   -2.0736621  -0.9273364   0.4006241
O   -0.1904171   1.5654460  -3.7056767
H    0.0912857   0.6736100  -3.9084656
H    0.3555048   1.8267967  -2.9643830
O   -2.6490786  -3.6899059   0.8115575
H   -2.8203085  -4.3121575   1.5181936
H   -2.5207725  -2.8519279   1.2556089
O   -4.5172152   0.6074588   0.5306523
H   -3.9128353   0.0608499   1.0324440
H   -3.9643532   1.2898884   0.1505408
O    1.4152001   2.2043964  -1.3815707
H    2.1752382   2.7649699  -1.5363313
H    0.9401922   2.6349618  -0.6710552
O   -2.1388791  -1.5449403  -3.6081872
H   -1.3141642  -1.5100795  -4.0924200
H   -2.3638646  -2.4748077  -3.5841174
O   -1.5123353  -0.4382481  -1.1937982
H   -1.7499528  -0.8758670  -2.0110369
H   -1.8786976   0.4418701  -1.2775949
O   -0.2812710   2.8592376   0.7334889
H   -0.2711940   3.6192640   1.3149608
H   -0.1745650   2.1087678   1.3176636
O   -4.6471058  -3.2239896  -1.1431730
H   -4.1636864  -3.5785209  -1.8891386
H   -4.0768017  -3.3814054  -0.3909598
O    1.0475424  -0.4190524  -0.4739134
H    1.4781834   0.3717439  -0.7980134
H    0.1597029  -0.3709952  -0.8278665
O   -2.7309471   2.4739090  -3.4946569
H   -1.8474304   2.1883849  -3.7264447
H   -2.9211865   3.1854681  -4.1056756
O    0.0860546   0.3805922   1.9540960
H    0.6097946  -0.0105565   1.2551322
H    0.6064174   0.2486655   2.7463517
O   -5.3130758  -0.7846700  -1.4465252
H   -4.9541112  -0.4220170  -2.2782781
H   -5.0617857  -1.7203459  -1.3301227
H   -5.0418711  -0.2466248  -0.6789701
58
   Energy =    -1115.4394336788  kJ/mol
O   -0.1072876   0.3750453   1.3791096
H    0.7765201   0.5423328   1.7058357
H   -0.2262607  -0.5689949   1.4815048
O   -0.5369212  -2.3673079   1.2068539
H   -0.5451411  -2.9882936   1.9349751
H    0.1599481  -2.6817233   0.6312086
O   -2.4002830   1.9049852   0.9902585
H   -1.6681267   1.4170982   1.3667748
H   -2.0190779   2.7408792   0.7222748
O   -0.5791690  -1.6045290  -2.3533301
H    0.1292141  -2.1889353  -2.0840460
H   -0.3420700  -0.7540698  -1.9840680
O    3.0532737   3.5443349  -2.0752694
H    3.9566849   3.8583377  -2.1084614
H    3.1260352   2.5942889  -2.1645423
O   -1.1378387  -0.2587023  -4.6326634
H   -0.9522748  -0.9968612  -4.0525437
H   -1.4438768  -0.6625843  -5.4444954
O    0.1302174   0.7874957  -1.3085679
H   -0.0143495   0.7874553  -0.3625491
H   -0.2961556   1.5870509  -1.6164132
O    2.6217521   0.9419489   1.5350166
H    3.0186140   0.3090033   0.9369097
H    3.2416830   1.0072647   2.2611508
O    1.1314814   3.8132483  -4.0503938
H    1.8859155   3.9353177  -3.4743908
H    1.1580332   4.5642472  -4.6429704
O    1.7072863   3.5209264   0.4635374
H    2.0307301   2.6930428   0.8182824
H    2.1889947   3.6355687  -0.3554043
O    2.6369353   0.8839254  -2.2402627
H    1.7718994   0.9221554  -1.8327060
H    2.4582789   0.7401265  -3.1693779
O    1.4353214  -2.8462889  -0.7237681
H    1.8338849  -3.7005343  -0.8888833
H    2.1774801  -2.2497262  -0.6280361
O   -0.9375768   3.0656400  -2.3561711
H   -1.0035008   3.6888767  -1.6329275
H   -0.3059733   3.4609395  -2.9567263
O   -2.9632926   1.3729199  -3.1382410
H   -2.4713715   0.7595578  -3.6838157
H   -2.3635594   2.1058859  -3.0006464
O   -0.9053027   4.1398052   0.1654966
H   -1.0935550   4.9898813   0.5627157
H    0.0131234   3.9740836   0.3773483
O    3.4317982  -0.9092772  -0.4741980
H    4.3433649  -1.1963199  -0.5242367
H    3.3119869  -0.3553795  -1.2453620
O    1.4818149   0.9899100  -4.6761812
H    1.2961142   1.9282668  -4.7053871
H    0.6238281   0.5730170  -4.7530584
O   -2.7203200  -1.9186658  -0.6424725
H   -2.2483059  -2.1115631   0.1673699
H   -2.0524595  -1.9650908  -1.3263280
O   -3.5229406   0.4923853  -0.8217150
H   -3.3286909   0.8291584  -1.7167215
H   -3.2609325  -0.4431298  -0.7303433
H   -3.1045443   1.0463288  -0.1359477
58
   Energy =    -1115.3886583765  kJ/mol
O    4.7470614  -0.0760980   0.9880595
H    4.5295835   0.0243152   1.9145970
H    5.3466099  -0.8215513   0.9617481
O    3.7014258   0.2278032   3.4882849
H    3.2243653  -0.5954945   3.5904877
H    4.1265171   0.3654436   4.3345732
O    4.5806520   2.2547531  -0.4615942
H    4.7283573   1.9433201  -1.3543673
H    4.8525339   1.5253109   0.0950435
O    0.5958369  -0.5397209   1.5087173
H    1.1842616  -0.5716031   0.7546674
H   -0.2823012  -0.5513794   1.1284691
O    3.5999303  -3.5335201  -3.1864968
H    3.1824578  -3.7063874  -2.3428826
H    3.9295941  -4.3859709  -3.4702232
O   -1.0718841  -0.3510234  -0.7810576
H   -2.0022867  -0.1999167  -0.9464932
H   -0.8614947  -1.1332068  -1.2907405
O    2.5254045  -0.8182955  -0.3983527
H    2.5342296  -0.3711994  -1.2444487
H    3.3332841  -0.5365285   0.0303538
O    5.8911099  -2.5682456   0.5098569
H    6.7212501  -2.9686331   0.7675552
H    5.2220373  -3.1436356   0.8801533
O    1.5222696  -2.0968396  -4.2270211
H    2.2689822  -2.6799763  -4.0920282
H    1.3343724  -2.1604057  -5.1632397
O    5.6166085  -1.6768027  -2.2387993
H    5.0107900  -2.3060482  -2.6298049
H    5.7433447  -1.9902317  -1.3435053
O    2.2896522  -3.4270331  -0.8279897
H    1.3596671  -3.5172448  -1.0349700
H    2.4133411  -2.4891827  -0.6831139
O    2.2566363  -1.9975244   3.2634729
H    2.6868579  -2.6468228   2.7074403
H    1.5119647  -1.6933262   2.7450341
O    2.3304175   0.2655571  -2.9068792
H    3.2108556   0.5347899  -3.1680182
H    2.1001811  -0.4307415  -3.5217050
O    0.5506505   1.9044034  -1.5658905
H   -0.0293323   1.2204281  -1.2317514
H    1.0931495   1.4614837  -2.2180932
O    4.9903816   0.8648252  -2.8974821
H    5.3381132   0.0039497  -2.6654750
H    5.6182554   1.2149233  -3.5291917
O    3.6286366  -3.9081212   1.4966653
H    3.6337888  -4.7784121   1.8946834
H    3.0512535  -3.9944965   0.7383650
O   -0.2018401  -2.7093793  -2.1123974
H    0.2539434  -2.5222304  -2.9328168
H   -0.9023295  -3.3128593  -2.3593342
O    1.6335042   1.8453369   2.4407488
H    1.1148561   1.0680844   2.2340267
H    2.3985068   1.5066951   2.9054466
O    2.1775321   2.8319419   0.1778608
H    3.0974605   2.6318771  -0.0788325
H    1.5439247   2.4979201  -0.4848283
H    1.9747308   2.4867818   1.0677607
58
   Energy =    -1115.3857834830  kJ/mol
O   -1.7380276  -3.8318902   0.3806818
H   -1.6615874  -3.7067847  -0.5650226
H   -1.5895136  -4.7681849   0.5116288
O   -4.7358054   1.5312284   1.5602124
H   -5.5217940   1.9796087   1.8717058
H   -4.4642762   0.9835603   2.2965431
O   -3.9991895  -2.5558766   1.3426453
H   -3.2449625  -3.0578387   1.0343808
H   -4.6793286  -3.2122815   1.4922942
O   -3.6004801  -0.4538643   3.1530542
H   -3.8259300  -0.7016375   4.0495094
H   -3.7136522  -1.2577357   2.6462662
O   -2.6477918   3.1003744   0.3831162
H   -3.3858793   2.6241000   0.7629064
H   -2.7307288   2.9591481  -0.5597665
O   -0.4005334   1.4640400  -2.4701667
H   -0.8075038   0.7534687  -1.9748741
H   -0.1132377   1.0541133  -3.2858091
O    1.3070337   1.8060910  -0.3107393
H    0.8769892   1.8196685  -1.1655660
H    1.6603909   0.9200349  -0.2339629
O   -4.0296438   0.2109964  -3.2220615
H   -3.6818968   1.0897950  -3.0716077
H   -4.3387097  -0.0751158  -2.3627191
O   -0.8496486   0.3544984   2.9634541
H   -0.5197777  -0.4094938   2.4908523
H   -1.7779390   0.1681094   3.1026920
O    2.0643841  -0.9205999  -0.2538537
H    1.9145673  -1.2901664  -1.1238117
H    2.9761689  -1.1338702  -0.0563301
O   -2.3755346  -1.5592872  -4.3804733
H   -2.9708546  -0.9199389  -3.9897315
H   -2.8326169  -1.8654694  -5.1635312
O   -4.2964616  -0.3580635  -0.4399784
H   -4.6373510   0.3203006   0.1426603
H   -4.4006492  -1.1719451   0.0525589
O   -1.6177640  -0.4319590  -0.9448261
H   -2.5318599  -0.2781933  -0.7068426
H   -1.1921763  -0.6698035  -0.1213236
O    0.0998394  -0.3552514  -4.5227943
H   -0.7525202  -0.7756664  -4.6349801
H    0.4132926  -0.2065779  -5.4146993
O   -0.1921710  -1.5517226   1.1142877
H   -0.4531368  -2.4688476   1.0328641
H    0.6925589  -1.5208265   0.7507638
O   -1.3034068  -2.8514940  -2.0933536
H   -1.7419619  -2.9267652  -2.9406168
H   -1.4879387  -1.9574176  -1.8062533
O   -2.7874501   2.6829728  -2.4016042
H   -1.8805786   2.4583915  -2.6089651
H   -2.9477055   3.4976653  -2.8774672
O    1.3832801  -2.0293090  -2.5720735
H    1.1835990  -1.4381546  -3.2976873
H    0.5675836  -2.5059727  -2.4194887
O   -0.4432822   2.3576078   1.4359110
H   -1.2768682   2.6431163   1.0166201
H   -0.5900610   1.6065703   2.0413730
H    0.2356755   2.1467098   0.7675367
58
   Energy =    -1115.3729118732  kJ/mol
O    2.1677560   3.6039258   0.9618675
H    2.6907101   3.2563489   0.2396761
H    1.5204210   2.9217943   1.1393648
O    3.3171485   3.5159272   3.3861623
H    4.0797968   4.0798984   3.5132661
H    3.0695913   3.6496936   2.4714638
O   -0.1479160   5.1689319   0.7607802
H   -0.5751976   4.6927745   0.0490529
H    0.7651841   4.8845869   0.7254611
O    0.5334850   1.2592083   4.3227778
H    1.3904104   0.8593277   4.4698340
H    0.4797464   1.3692261   3.3736416
O   -0.2784849  -1.1672506  -1.5418072
H   -0.0853594  -1.6717423  -2.3317704
H    0.1699940  -1.6389720  -0.8402397
O   -1.9557566   0.2568950   4.1946612
H   -1.0836973   0.4541488   4.5359158
H   -2.4325754  -0.0973106   4.9450167
O    0.4418708   1.6184165   1.6257250
H   -0.4131281   1.5595158   1.1998625
H    0.9339244   0.8739702   1.2799879
O    3.1540947   1.6527665  -0.8330585
H    3.1483670   0.9105430  -0.2289702
H    3.9471993   1.5314487  -1.3547082
O   -2.7501762  -0.8064444  -0.3499377
H   -3.5457509  -1.1345896  -0.7685459
H   -2.0462868  -1.0432759  -0.9535118
O    0.5753361   1.5906615  -2.0389441
H    0.2980276   0.6939053  -1.8524512
H    1.4802677   1.6310868  -1.7302116
O    0.7684318  -2.2449832   0.7840145
H    0.9230438  -3.1840501   0.8845120
H    0.0234982  -2.0618779   1.3562011
O    3.2779068   0.7496022   3.7165780
H    3.4524512   1.6874353   3.6400620
H    4.0086736   0.4109229   4.2334217
O   -2.0623893   1.7179202   0.5490730
H   -1.9962290   2.3304683  -0.1832240
H   -2.4434522   0.9275318   0.1670671
O   -2.7535938   2.7417684   2.9969852
H   -2.5539316   1.9979068   3.5650136
H   -2.7061105   2.3858148   2.1099150
O   -1.1747874   3.5072939  -1.2986673
H   -0.5053845   2.9199949  -1.6491397
H   -1.5526960   3.9281863  -2.0706038
O    2.4830887  -0.1131905   1.1474812
H    2.8736686  -0.0265288   2.0168421
H    2.1343248  -1.0041835   1.1288638
O   -1.4746933  -1.6309219   2.0763949
H   -2.1066882  -1.3689223   1.4072238
H   -1.6259427  -1.0234377   2.8002304
O    0.8130058   4.0015182   4.6824434
H    1.6861713   4.1062894   4.3050097
H    0.7018510   3.0551247   4.7709596
O   -1.0686939   4.6472811   3.0927339
H   -0.7269177   4.8472511   2.2008894
H   -1.7283870   3.9287319   3.0667024
H   -0.3435905   4.4405722   3.7121548
58
   Energy =    -1115.3509863059  kJ/mol
O    3.8127938  -2.6559284  -1.5827679
H    3.5345577  -2.5554610  -2.4929010
H    4.6517507  -3.1131109  -1.6374189
O   -2.4608212  -3.7770853  -0.9890778
H   -2.5834583  -3.3002822  -1.8097301
H   -1.7149192  -4.3531166  -1.1554193
O    0.2168136  -2.5852896   1.9804530
H    0.6904584  -1.7965886   2.2440107
H    0.7429086  -2.9556195   1.2719821
O   -2.4252818  -2.4421610  -3.4906267
H   -3.1644770  -2.5480330  -4.0891521
H   -2.4131593  -1.5070743  -3.2873606
O    3.4149924   1.8365024  -1.5727241
H    3.0929795   1.3421193  -2.3262122
H    4.2417050   2.2158576  -1.8701921
O   -2.5170154   0.1586637   0.4141981
H   -2.5440953   0.1956340  -0.5417052
H   -1.7061839   0.6095825   0.6488805
O    0.5083030  -0.8260574  -1.3174411
H    0.7639153  -1.7030582  -1.0321635
H    0.5132794  -0.3022559  -0.5165300
O    1.3635354  -3.2581432  -0.4231750
H    2.2785419  -3.2909706  -0.7016294
H    0.9568226  -4.0142929  -0.8458729
O    1.0489507   3.1179303  -1.0081801
H    1.9638878   2.8827073  -1.1611887
H    1.0778724   4.0392414  -0.7508852
O    3.6318187  -0.4088788   0.2655898
H    3.6300458   0.3743774  -0.2842810
H    3.7271602  -1.1346202  -0.3509008
O    1.9603286   0.2943375  -3.2512201
H    1.4860330  -0.1148042  -2.5276885
H    1.3240319   0.8873569  -3.6503514
O   -0.1118953  -5.1113463  -1.7631054
H   -0.0341353  -6.0626835  -1.8321136
H   -0.0228219  -4.7974405  -2.6627611
O    0.1402511   1.0156769   0.6434427
H    0.7088581   0.8376007   1.3923260
H    0.4604990   1.8458116   0.2910669
O   -1.8793247  -0.0632857  -2.3386580
H   -1.6220445   0.7464204  -2.7791511
H   -1.0582217  -0.4291972  -2.0104052
O    1.8595050  -0.2924126   2.3108996
H    2.5784332  -0.3943258   1.6875160
H    2.2907406  -0.1533985   3.1538482
O    2.5671986  -2.2246892  -4.0660584
H    2.4109931  -1.2805595  -4.0576813
H    2.9807808  -2.3919586  -4.9127118
O   -0.2341254   2.0970624  -3.3098533
H    0.0865524   2.5982044  -2.5602709
H   -0.5134833   2.7606368  -3.9403130
O    0.0576292  -3.7493288  -4.0354511
H    0.8098152  -3.1580310  -4.0562927
H   -0.7027384  -3.1692072  -4.0015212
O   -2.1347740  -2.2766566   1.0433616
H   -1.2439464  -2.3893313   1.4253515
H   -2.3105572  -1.3423990   0.8232515
H   -2.2633292  -2.8539798   0.2672449
58
   Energy =    -1115.3309524124  kJ/mol
O   -1.4300909   0.4057074  -0.3875188
H   -1.6755776  -0.2251484  -1.0639865
H   -1.1204350  -0.1320389   0.3410368
O   -1.5452400  -1.0517507  -2.7538312
H   -2.1645265  -1.7035355  -3.0817215
H   -0.6951776  -1.4900306  -2.7878295
O   -2.3574085   3.0159718  -0.2530455
H   -2.2461082   2.0699937  -0.1603689
H   -1.7167672   3.3931217   0.3496052
O    0.4986029   1.7205021  -5.6819413
H    0.4580630   1.5571177  -6.6240205
H    0.9025592   2.5846905  -5.6054625
O    2.8217122   1.0605480   0.2789150
H    2.1006721   1.1165429  -0.3478361
H    3.0432244   0.1299688   0.3073049
O    1.7319577   4.0277398  -4.9213926
H    2.1169280   4.6704377  -5.5168660
H    2.4756566   3.6818217  -4.4283369
O    0.7935749   1.5922719  -1.4403122
H    0.7910424   2.5350009  -1.2756706
H   -0.0343174   1.2824407  -1.0736378
O   -0.0490761  -0.9335382   1.6091155
H   -0.3555187  -1.6058861   2.2173035
H    0.6851425  -1.3415136   1.1504976
O    3.9253142   3.3329951  -0.7573866
H    4.7524842   3.6895590  -0.4341171
H    3.8252234   2.5014478  -0.2943940
O    0.9765206   1.6858399   2.3518207
H    0.5060441   0.8528887   2.3254482
H    1.7425404   1.5464573   1.7953701
O    1.8890462   0.4539741  -3.6054581
H    1.5021015   0.6981654  -4.4459911
H    1.3905927   0.9522337  -2.9580535
O    1.1226464  -1.9077217  -2.6599080
H    1.4225435  -2.6628484  -3.1655726
H    1.5028652  -1.1524868  -3.1081325
O    1.2545458   4.2028819  -0.7957440
H    2.1984538   4.1657862  -0.6424046
H    0.8738671   4.3091359   0.0758322
O   -0.0646101   5.0963323  -3.0357700
H    0.4588914   5.0038319  -2.2400055
H    0.5114084   4.7953673  -3.7382470
O   -0.2760483   3.8663027   1.4415062
H   -0.4815132   4.4551950   2.1673446
H    0.1141754   3.0984430   1.8586012
O    2.0851879  -1.7496905  -0.0136221
H    2.6094042  -2.5295001   0.1678866
H    1.7868039  -1.8657353  -0.9154823
O    3.6452289   2.7764954  -3.5565187
H    3.3416666   1.8691802  -3.5346016
H    3.8144870   2.9950749  -2.6403167
O   -1.8372867   1.4646703  -4.1330903
H   -1.6878698   0.6375289  -3.6755282
H   -1.0905982   1.5493624  -4.7256565
O   -2.0655943   3.5893311  -2.7115996
H   -1.9782997   2.7743137  -3.2410445
H   -2.1873622   3.3858557  -1.7650501
H   -1.3060231   4.1857917  -2.8511413
58
   Energy =    -1115.1406219757  kJ/mol
O   -0.5036661   4.7771845  -2.8762911
H    0.0923828   5.3391466  -2.3815431
H   -1.0749596   4.3905476  -2.2129760
O    4.1583727   0.3666452  -2.8839805
H    3.4442927  -0.2364157  -3.0895494
H    3.8657456   1.2108047  -3.2269314
O    3.9925326   2.3897347   0.8095136
H    3.7902827   3.0568036   0.1537961
H    3.3198962   2.5016313   1.4809975
O    1.8737667  -1.2990296  -2.7845037
H    1.1726086  -0.6741740  -2.9683082
H    1.6883472  -2.0430214  -3.3571703
O   -1.8602307   3.8249448   2.0067729
H   -1.5029534   3.0886899   2.5028908
H   -2.5625550   4.1680642   2.5589150
O    0.1070297   0.7555063  -2.9310909
H    0.0819209   1.2757538  -3.7339378
H    0.4769613   1.3452936  -2.2744686
O    0.8472657   2.3297348  -0.8949583
H    0.1240113   2.9422589  -0.7624117
H    1.6254075   2.8845495  -0.9452293
O    3.0372788   3.9298051  -1.2885895
H    3.2745908   3.7310812  -2.1941518
H    2.6852647   4.8190704  -1.3224194
O   -0.3297956   1.7150284   3.0307497
H   -0.5271926   1.1624195   3.7867320
H   -0.2647247   1.1038300   2.2972283
O    2.0271611   3.1719865   2.7152653
H    1.2970455   2.6173973   2.9895156
H    2.4437733   3.4421211   3.5333808
O   -1.7137529   3.2454497  -0.7565034
H   -1.9728574   3.4658308   0.1380067
H   -2.0863748   2.3769416  -0.9071619
O    3.2968271   2.8930217  -3.8565823
H    2.4031538   2.9514333  -4.1939060
H    3.8446602   3.2174146  -4.5710747
O    2.1594329  -1.3863496   0.0653184
H    1.4103141  -0.8927072   0.3984692
H    1.9359819  -1.5757309  -0.8457555
O   -1.9814901   0.4409583  -1.2068589
H   -2.7327101  -0.1195220  -1.4002023
H   -1.4468593   0.4076366  -1.9998979
O    0.5643703   4.8428810   0.9335292
H    1.1646360   4.4453331   1.5639957
H   -0.2993798   4.7545592   1.3360044
O    1.3833946   6.1626942  -1.2274904
H    1.0574545   5.9773907  -0.3469923
H    1.5246159   7.1091724  -1.2368090
O    0.0816966   0.3638146   0.7495957
H   -0.7172118   0.1627455   0.2625968
H    0.4798836   1.0889589   0.2684885
O    0.6239845   2.9964353  -4.4987351
H    0.3317690   3.2331721  -5.3787448
H    0.2291473   3.6563878  -3.9291585
O    4.1691358   0.1270339  -0.3424504
H    4.2470351   0.2385082  -1.3087272
H    4.0810217   0.9882453   0.1078124
H    3.4323903  -0.4701411  -0.1127253
58
   Energy =    -1115.1131515693  kJ/mol
O    0.5110382  -4.0497717   2.2347107
H    0.0050681  -3.2444342   2.3409043
H   -0.0333478  -4.7292895   2.6318891
O    1.2158186  -3.9449754  -0.5066809
H    2.1717037  -3.9172907  -0.5436732
H    1.0158963  -4.1039058   0.4156116
O    3.0254890  -1.2897399  -1.8987111
H    2.4231919  -1.4268447  -2.6296637
H    3.5133091  -2.1104175  -1.8325966
O   -0.6334766  -2.4975784  -1.8401474
H   -1.2819674  -3.1456544  -2.1145710
H    0.0289101  -3.0046698  -1.3711553
O    0.9463904   1.5868831  -2.4910765
H    0.8464702   0.7426699  -2.9305891
H    1.8806757   1.6446627  -2.2920195
O    0.8845820   2.2471499   1.6495178
H    0.6965973   1.7180690   2.4244930
H    1.8113651   2.0895196   1.4704173
O    3.3984995   1.2464622   0.9131238
H    3.7130116   1.4378179   0.0297686
H    4.1864825   1.0114209   1.4027049
O    4.1235675  -3.6114851  -0.8634141
H    4.6091727  -4.3423143  -1.2454188
H    4.6411145  -3.3516470  -0.1015214
O   -1.7508053  -0.5276024  -0.1000801
H   -1.4813477  -0.8605152   0.7557312
H   -1.4337321  -1.1816217  -0.7226350
O    0.5727268   0.4937687   3.8106736
H    1.4540473   0.2135228   4.0568192
H    0.1984069   0.8452687   4.6182525
O    5.3612612  -2.7636568   1.5461610
H    4.6024672  -2.9970128   2.0806027
H    6.0717599  -3.3056602   1.8886156
O    0.8706264  -1.0429708  -3.5747945
H    0.2163450  -1.5867216  -3.1364998
H    0.7056019  -1.1745193  -4.5082360
O    2.0159563  -1.0857608   0.7077574
H    2.4705291  -0.2492695   0.8052111
H    2.1495186  -1.3260524  -0.2089063
O    5.3236442  -0.0304518   2.4828088
H    6.1793793   0.2638946   2.7941429
H    5.4833789  -0.9079020   2.1357969
O   -0.3129627  -1.4750672   2.0620274
H    0.4636713  -1.2519224   1.5492923
H   -0.2612505  -0.9112410   2.8335694
O    2.9527624  -2.7713639   2.6196311
H    2.5938746  -2.2416520   1.9079738
H    2.3027700  -3.4601138   2.7574160
O    3.7127832   1.3161303  -1.8417593
H    4.3851496   1.6819277  -2.4161869
H    3.7469999   0.3733209  -2.0023553
O    3.0185008  -0.5058834   4.2764899
H    2.9725260  -1.3934473   3.9215703
H    3.7943133  -0.1235592   3.8668628
O   -0.5130692   1.6731331  -0.3954912
H    0.0412891   1.6548959  -1.1983236
H   -0.9997631   0.8350712  -0.2816186
H    0.0162996   1.8860527   0.3961018
58
   Energy =    -1115.1118928806  kJ/mol
O   -2.3679175  -0.5541425  -1.7977607
H   -2.0675700   0.1564346  -2.3640848
H   -2.6478112  -0.1178382  -0.9933048
O    3.0842366   2.1781364   1.8253591
H    3.9003702   2.5549827   2.1536335
H    2.7989581   2.7829764   1.1407892
O   -0.2567735   4.4956108   1.8530416
H   -0.4259767   5.3098996   2.3264919
H   -0.0254622   3.8652235   2.5349200
O    1.2951230  -1.6229158  -3.4318611
H    0.9684613  -1.0567246  -4.1308396
H    1.9513270  -1.0924636  -2.9803437
O    0.7125416   2.2900280   3.2866098
H    0.7734369   2.1495878   4.2312895
H    1.6154493   2.2263633   2.9758756
O    0.7857577  -1.8126956   0.6647558
H    0.2695659  -1.1714022   1.1527518
H    1.6597016  -1.4264430   0.6110692
O   -2.2961318   3.6022682  -0.0002642
H   -1.9379967   3.8636733  -0.8483549
H   -1.6609554   3.9256046   0.6383717
O    0.6652844   1.3471820  -0.8225083
H    0.2276225   0.9584509  -0.0654142
H    0.9420906   2.2124211  -0.5215250
O   -0.9981555   1.5449391  -2.9983423
H   -0.3660314   1.4711833  -2.2836182
H   -0.5106942   1.2799282  -3.7780871
O   -0.5082050   0.4585458   1.5015948
H   -0.2542918   1.0195738   2.2341431
H   -1.4438484   0.6232590   1.3863029
O   -2.9476478   1.0434210   0.4666312
H   -3.8418936   1.0193877   0.8066286
H   -2.8011890   1.9619393   0.2414084
O    2.8157747   2.1329398  -3.9260534
H    3.6400850   2.3437860  -4.3641261
H    3.0589451   1.5038502  -3.2471089
O    3.3352109  -0.4150667   0.6702884
H    4.0092527  -0.8952187   1.1508849
H    3.2871346   0.4343286   1.1085437
O    2.7816050   0.2200022  -2.0085947
H    2.0583519   0.5597712  -1.4819894
H    3.4137849  -0.1040041  -1.3673305
O   -1.1434942   4.2042528  -2.5625983
H   -1.2475769   3.3266174  -2.9297142
H   -1.6907134   4.7619444  -3.1152126
O    0.7342320   0.6875755  -5.0211603
H    1.5160612   1.2220465  -4.8835557
H    0.5761625   0.7319159  -5.9639749
O    1.7144844   3.6725464   0.0853358
H    1.8477576   4.0982200  -0.7613587
H    1.0953458   4.2398804   0.5443028
O    1.7245042   4.4397160  -2.4771740
H    2.0706194   3.7377417  -3.0278895
H    0.7855871   4.4489653  -2.6621077
O   -0.3836962  -2.1278962  -1.5881969
H    0.2386691  -1.9771161  -2.3244797
H    0.0593899  -2.0317429  -0.7241281
H   -1.1608947  -1.5416780  -1.6552523
58
   Energy =    -1115.0820019145  kJ/mol
O   -2.2593185   1.2631474   0.5062977
H   -1.8311100   1.6390011   1.2752078
H   -2.0152687   0.3379568   0.5240004
O    3.3352965   0.4752118  -3.1142361
H    3.7029152   1.1086391  -2.4982185
H    3.2241762  -0.3236862  -2.5991968
O    3.1120942  -1.7945230   1.2061816
H    3.2963339  -0.8968990   1.4821852
H    3.7867670  -2.3206536   1.6349643
O   -0.4335977   4.5225786  -1.4797354
H    0.2918217   4.4856859  -2.1028380
H   -0.0159382   4.4576191  -0.6211366
O    2.7458172  -1.9042375  -1.5777818
H    3.1043953  -2.7179570  -1.9315241
H    2.9780655  -1.9232163  -0.6495837
O   -0.9726778   0.8771326  -3.4556012
H   -0.2186265   1.2461462  -3.9150431
H   -0.6135555   0.1454386  -2.9540971
O    0.3966704  -1.9135519   2.3126319
H    0.4739127  -1.1661605   2.9053299
H    1.2735005  -2.0190709   1.9440046
O    1.3531731   1.3663927  -0.3403326
H    1.9800691   1.7001172  -0.9818002
H    0.9096708   0.6473293  -0.7898932
O   -0.9536748   2.4385102   2.7471323
H   -1.5740631   2.7545287   3.4037158
H   -0.4014603   1.8154603   3.2190638
O    0.2058055  -0.7675818  -1.5924225
H   -0.3893071  -1.1955666  -0.9771816
H    0.9344298  -1.3807222  -1.6873798
O   -1.4535915  -1.4367568   0.4517386
H   -2.1467715  -2.0952987   0.4926682
H   -0.8579782  -1.6707933   1.1633023
O    1.7966463   4.2233119  -3.2140346
H    1.6705979   3.4923336  -3.8187111
H    2.0139891   4.9658693  -3.7772591
O    1.4652833   1.8124783  -4.4997399
H    2.1223621   1.2570651  -4.0806757
H    1.6001754   1.6778779  -5.4375769
O    3.4036150   2.7445880  -1.4687812
H    3.0521175   3.4627910  -1.9945999
H    3.6672694   3.1562494  -0.6460586
O    0.8599464   0.5663437   3.6864546
H    1.6486087   0.7530295   3.1775229
H    1.1594372   0.5485486   4.5952119
O    0.7661795   3.6858442   0.9203101
H    0.7621180   2.8154177   0.5225760
H    0.1775718   3.6093689   1.6710056
O    2.8141542   0.8339699   1.8377998
H    3.3739201   1.6086104   1.8872505
H    2.2766897   0.9756590   1.0587572
O    3.4887989   3.5260739   1.2607987
H    3.9791871   4.2266130   1.6904681
H    2.5757107   3.8088040   1.3075412
O   -1.9187730   2.4706343  -1.7307348
H   -1.5675313   1.8661034  -2.4114383
H   -2.0319304   2.0143154  -0.8756593
H   -1.3581941   3.2639163  -1.6377798
58
   Energy =    -1115.0693535319  kJ/mol
O    2.9802271   2.2661077   1.2695994
H    3.6994387   1.7385113   0.9228606
H    3.2211086   2.4306841   2.1810499
O    3.2114205   2.6256091   3.9591991
H    3.9208290   2.9856809   4.4911192
H    3.1050617   1.7289663   4.2763282
O    1.4763187   4.2702280   0.1165658
H    2.1622370   3.6974086   0.4589766
H    1.2562539   3.8973965  -0.7369091
O   -0.0734980   0.8058090   3.7537149
H    0.1136477   0.7877459   2.8153645
H   -0.9879815   0.5319433   3.8213076
O    0.9888003  -1.9162231  -1.9444258
H    1.3419229  -2.5605087  -2.5576564
H    1.5345407  -1.1403241  -2.0709148
O   -2.6067797   0.2450406   2.6093474
H   -3.4904923   0.1022980   2.9477671
H   -2.4369059  -0.5153801   2.0536906
O    0.7221858   0.7485414   1.1239641
H    1.5305142   1.2602076   1.1495398
H    1.0135124  -0.1540992   0.9966062
O    4.3710081   0.1342585   0.1517442
H    5.2861496  -0.0126344  -0.0865617
H    4.1834859  -0.5361587   0.8084234
O   -1.6151466  -1.2297573  -1.6569174
H   -2.2077197  -1.4341646  -2.3800537
H   -0.7586936  -1.5358142  -1.9546904
O    2.5466547   0.2068191  -2.0888964
H    3.1625842   0.2539450  -1.3579647
H    2.1499656   1.0769886  -2.1248715
O    1.0463820  -1.9766057   0.8187072
H    1.0820225  -2.1468834  -0.1223489
H    0.1457730  -2.1850394   1.0663160
O    2.5638057   0.0857419   4.4482374
H    1.6082307   0.1159396   4.4056246
H    2.8191036  -0.4739754   3.7151680
O   -0.9591319   1.4258218  -0.9072172
H   -0.3392444   1.1323594  -0.2397814
H   -1.3190260   0.6177156  -1.2723088
O   -2.3154778   2.7351274   1.1345551
H   -2.4395812   1.9921603   1.7248513
H   -2.0369616   2.3410547   0.3081250
O    1.0651855   2.6579378  -2.1859673
H    0.9606172   3.0650041  -3.0457427
H    0.2038043   2.2910275  -1.9878496
O    3.3839814  -1.5645514   2.1489157
H    3.8705931  -2.3089780   2.5023127
H    2.5923429  -1.9510544   1.7750505
O   -1.8205873  -1.9893365   0.9983837
H   -1.9254237  -1.8136902   0.0634993
H   -2.3228217  -2.7897385   1.1499374
O    0.5132670   3.4830749   4.0705483
H    0.2210237   2.5735882   4.1278117
H    1.4683918   3.4304393   4.0991377
O   -0.3979448   4.2774010   1.8496544
H   -0.0452624   4.0132528   2.7203015
H    0.3039533   4.2902593   1.1718939
H   -1.1409609   3.7053359   1.5797392
58
   Energy =    -1115.0509379942  kJ/mol
O   -1.6581624  -3.6647742   0.3002881
H   -1.2748482  -4.4898820   0.0034403
H   -1.4592017  -3.6306048   1.2357551
O   -0.3714441  -5.7953215  -0.9183965
H    0.5591575  -5.6057822  -0.8004689
H   -0.4508685  -6.7311525  -0.7346487
O   -3.7772993  -2.6833525  -1.1311976
H   -3.8998122  -1.8296325  -0.7164639
H   -3.2036022  -3.1609200  -0.5323219
O    1.2387882  -2.9121831  -2.6084453
H    1.6488670  -2.3234236  -3.2417295
H    0.6824210  -2.3430628  -2.0770237
O    0.1874196   1.3645290   1.8555728
H    0.8554203   0.7201591   1.6223051
H   -0.5679256   0.8411292   2.1227011
O    1.2910366  -0.3790588  -3.8316194
H    1.6431608  -0.0264916  -4.6486606
H    1.5800999   0.2380534  -3.1597071
O   -0.2757356  -1.5825884  -0.8398856
H   -0.8144336  -2.2563480  -0.4255143
H   -0.8895867  -0.8780796  -1.0465388
O   -0.6674077  -2.9658903   2.7607817
H   -0.6804884  -3.4172955   3.6045313
H    0.2514877  -2.9826049   2.4939424
O   -0.0553372   2.4858324  -0.5115356
H   -0.1848805   3.4336618  -0.4852852
H    0.0006728   2.2257686   0.4077473
O   -1.9266265  -0.5058391   2.5650309
H   -1.4726083  -1.3426339   2.6624638
H   -2.2355099  -0.2964168   3.4462713
O    1.7967151  -0.5636707   0.6231601
H    1.0680049  -0.9084892   0.1074733
H    2.3178790  -0.0620508  -0.0034314
O    2.0836422  -4.5855890  -0.6470976
H    2.9449365  -4.9945107  -0.7295982
H    2.0344212  -3.9787666  -1.3854709
O   -1.8313095   0.5932197  -1.4243922
H   -2.5897966   0.5557258  -0.8420324
H   -1.3474342   1.3678398  -1.1385957
O   -1.5842949  -0.4850297  -3.9466778
H   -1.7894368   0.0680608  -3.1931136
H   -0.6279625  -0.5059175  -3.9757180
O   -3.7182483  -0.2667993   0.4203771
H   -3.2035420  -0.3958849   1.2167850
H   -4.5546330   0.0811462   0.7289964
O    1.8247069  -3.0727500   1.8425341
H    1.9145404  -3.6251467   1.0662358
H    2.0962356  -2.2027316   1.5506585
O    2.1017296   1.2166569  -1.6865920
H    2.8352366   1.8129619  -1.8357203
H    1.4074921   1.7735396  -1.3347864
O   -0.8410130  -4.5266628  -3.4419550
H   -0.0348142  -4.0270587  -3.3143207
H   -0.8725088  -5.1258980  -2.6964508
O   -2.6470099  -2.7386726  -3.4267902
H   -3.0989469  -2.7077307  -2.5625095
H   -2.2480407  -1.8764089  -3.6492998
H   -1.9838164  -3.4539231  -3.4546593
58
   Energy =    -1114.9981773376  kJ/mol
O    2.2607921  -2.5866576  -1.1257319
H    1.5915519  -3.1968143  -0.8164139
H    1.7671667  -1.8357386  -1.4548304
O   -0.8093140   0.1978391   4.6180009
H   -1.0268555   0.4847806   5.5046753
H   -1.0881827  -0.7170947   4.5867004
O   -3.3777135  -1.5782120   1.9826643
H   -3.1254544  -0.6553356   2.0053766
H   -4.3343499  -1.5649716   1.9598009
O    4.1918714   0.8613850   0.2270532
H    3.8565795   1.4029966   0.9412572
H    3.7508226   1.1945674  -0.5541744
O   -1.7177750  -2.4092915   3.9972994
H   -2.0668470  -3.0347279   4.6319877
H   -2.4458324  -2.2431401   3.3988202
O    2.9815444  -2.0688638   2.9525154
H    2.1651473  -2.5537482   2.8332086
H    2.7076075  -1.2184789   3.2955247
O   -2.0775706  -2.2992760  -0.5204286
H   -2.0357418  -1.4541897  -0.9675647
H   -2.5633403  -2.1209950   0.2846149
O    0.4208795  -2.9123048   2.2415930
H    0.2266165  -3.5622128   1.5665132
H   -0.3093789  -2.9794026   2.8564684
O    0.8798980  -0.2379876  -1.4572046
H    1.3914543   0.5255357  -1.7240258
H    0.0200414  -0.1014734  -1.8545228
O    0.2939577  -0.3991934   1.2161806
H    0.2996549  -1.3437977   1.3696133
H    0.5207648  -0.3049796   0.2912300
O   -0.0141060  -4.0025300  -0.2185911
H   -0.7729583  -3.4658041  -0.4464503
H   -0.2027330  -4.8593373  -0.6008900
O    1.1175634   3.4351292   0.1260860
H    1.0019566   4.3844144   0.1627446
H    1.6393057   3.2268618   0.9008512
O    2.8612124   2.5467870   2.1015650
H    2.4748455   1.9381840   2.7309888
H    3.4043545   3.1286960   2.6328181
O    1.7268995   0.4576508   3.3143265
H    1.2536770   0.2103308   2.5201322
H    1.0552754   0.4835397   3.9955768
O   -1.7735298   0.2236647  -1.8574724
H   -1.8137750   1.0191276  -1.3269346
H   -2.3295928   0.4110800  -2.6134623
O    2.5017845   1.9931966  -1.7586724
H    2.8155820   2.4225760  -2.5542953
H    2.0540477   2.6856348  -1.2729645
O   -2.0097838   0.7277515   2.0699146
H   -1.8111112   0.8868258   2.9924523
H   -1.2190751   0.3162003   1.7216954
O   -1.6156808   2.3644693  -0.2068604
H   -0.7196446   2.6717299  -0.0706203
H   -1.9022257   2.0696025   0.6573137
O    3.8664232  -1.6559707   0.6088804
H    3.2605045  -2.0372506  -0.0541987
H    3.9992448  -0.7007884   0.4599821
H    3.5555845  -1.8334083   1.5166694
58
   Energy =    -1114.9471683390  kJ/mol
O    1.7637052   3.7955736   0.7041233
H    2.4019102   3.9415218   0.0060941
H    1.5965656   2.8535111   0.6832913
O    4.3122539  -0.7459531  -1.3105631
H    3.6667360  -0.1909777  -1.7477819
H    4.8720569  -0.1332064  -0.8341040
O    3.0757433  -1.5247824   2.6096609
H    2.2583834  -1.3896125   3.0887257
H    3.5149081  -0.6750339   2.6398760
O    2.2948162   1.0425612  -1.9270409
H    1.5686946   0.8210443  -2.5097321
H    1.9302353   0.9574836  -1.0463061
O   -1.7729252   2.9591669   2.6954440
H   -2.2404981   3.5758649   3.2583920
H   -1.4892210   3.4846005   1.9475919
O   -0.2587943   0.0216769  -2.4598886
H   -0.6985415  -0.3064068  -3.2440026
H   -0.8974207   0.6075974  -2.0540503
O    1.5180154   1.0816538   0.6463505
H    2.2299454   0.8877752   1.2557913
H    0.7751908   0.5767452   0.9766990
O    3.7923558   1.1042922   2.1720630
H    4.4772668   1.3419195   1.5473379
H    3.6608613   1.8942949   2.6959488
O   -2.8727121   0.9338230   1.3027709
H   -2.6843063   1.6567617   1.9008630
H   -3.7556410   0.6504994   1.5394471
O    0.6754825  -0.7785744   3.8892892
H    0.6716809   0.1571430   4.0899627
H    0.4670762  -1.2032287   4.7212068
O   -1.0012513   4.1239842   0.4374619
H   -0.0492247   4.2198249   0.4198243
H   -1.1892918   3.4718517  -0.2372345
O    5.4077649   1.5965512  -0.0463958
H    4.9816906   2.2893960  -0.5506556
H    6.3377282   1.8214038  -0.0678632
O    0.4403807  -2.0802284  -0.5968168
H    0.2881968  -1.4572519  -1.3071629
H   -0.0368620  -1.7157470   0.1483302
O   -1.9709394   1.8481143  -1.1646554
H   -2.6824945   2.1849450  -1.7087929
H   -2.4087893   1.4837745  -0.3956332
O    0.5075216   1.8800665   4.1075633
H    1.2483975   2.4468640   3.8938002
H   -0.2302449   2.2593343   3.6303759
O    2.7314074   3.4643761   3.2393721
H    2.4666021   3.8522723   2.4055460
H    3.0375768   4.2051960   3.7621506
O   -0.5331711  -0.5592525   1.4648312
H   -1.4107975  -0.1792845   1.5001520
H   -0.3310339  -0.7811548   2.3735397
O    3.6600741   3.2978663  -1.4050474
H    3.9150240   3.9031585  -2.1010885
H    3.1444367   2.6250083  -1.8491548
O    2.8664520  -2.2356659   0.1710976
H    3.4506874  -1.6940874  -0.3924159
H    2.9416355  -1.9790715   1.1095497
H    1.9407560  -2.1940518  -0.1347469
58
   Energy =    -1114.9093202000  kJ/mol
O    2.4371391   4.0706941  -3.5132917
H    2.7538944   3.2379677  -3.8626969
H    3.0696775   4.3017342  -2.8333160
O    3.3429492  -1.7012113  -1.8404550
H    4.1396221  -1.2056436  -2.0290716
H    2.6600127  -1.2581802  -2.3436174
O    3.6350415   0.4906277   1.6672324
H    3.9601424   1.0543811   0.9655610
H    3.0714301   1.0599400   2.1907560
O    1.4670893  -0.0527889  -2.9993720
H    1.3813174   0.5570000  -2.2668066
H    0.5924183  -0.4267847  -3.1039142
O   -0.6172235   5.2664650   0.0157378
H   -0.9692695   6.1427084   0.1710195
H   -1.3211256   4.6746717   0.2806032
O   -1.1556333  -0.5253593  -2.1281462
H   -1.8725108  -1.1024470  -2.3906490
H   -1.5331100   0.3536425  -2.1549505
O    1.3516417   1.6839665  -0.9462489
H    1.0361342   2.5123335  -1.3069627
H    2.2785477   1.8386398  -0.7652166
O    4.0765304   1.9183632  -0.6494815
H    4.5463392   1.4549284  -1.3425610
H    4.3050960   2.8386546  -0.7786046
O   -2.2887004   3.0555338   0.4136807
H   -3.1578626   3.0172561   0.8123576
H   -2.4183827   2.7286882  -0.4763787
O    1.9259161   2.4502389   2.7893649
H    1.0616157   2.1106569   2.5580204
H    1.8846607   2.5867355   3.7356830
O    0.1117196   3.7428013  -2.2079425
H    0.8276678   3.9835468  -2.7955743
H   -0.0236835   4.5186651  -1.6642950
O    5.0817845   0.3916809  -2.7442524
H    4.6040631   0.7179465  -3.5066068
H    5.9897783   0.3272255  -3.0396234
O   -0.0445678  -1.2037355   0.4903288
H   -0.2208782  -0.3789877   0.9426086
H   -0.3721537  -1.0649823  -0.3980891
O   -2.0509770   2.1754332  -2.2100932
H   -2.7055029   2.3723795  -2.8799136
H   -1.3067540   2.7355208  -2.4298323
O    2.0197279   4.3509445   0.6236746
H    1.1409095   4.7297486   0.6176105
H    2.0708210   3.8765883   1.4532691
O    4.0127971   4.6346324  -1.1583753
H    3.3680823   4.7867718  -0.4676889
H    4.6433968   5.3476334  -1.0592549
O   -0.1097505   1.4445433   1.3320053
H    0.4088592   1.6088693   0.5446730
H   -0.9183406   1.9374572   1.1939140
O    3.1851639   1.4117514  -4.4759157
H    2.4529309   0.8639150  -4.1938492
H    3.1854176   1.3392347  -5.4301654
O    2.4983909  -1.4931526   0.5498345
H    2.9236623  -0.7391971   1.0002577
H    1.5274319  -1.3968758   0.5373864
H    2.8541680  -1.6147151  -0.3506270
58
   Energy =    -1114.8509702960  kJ/mol
O    3.1193390   0.5152051   2.9488900
H    3.1365654   0.8223381   2.0426760
H    3.0950049  -0.4388900   2.8784508
O    0.1527003  -1.7878978   3.1751489
H   -0.2821594  -2.4336016   2.6185387
H    1.0691870  -2.0629612   3.1907554
O   -2.7270462  -1.4439685  -0.0501534
H   -3.5430014  -1.7582393  -0.4391294
H   -3.0064101  -0.8505157   0.6467116
O    0.5431916   3.7465018   3.6343692
H    0.7510386   3.6672945   2.7035754
H   -0.4130653   3.7674678   3.6657452
O   -0.8325299  -3.2241070   0.9698875
H   -1.1297357  -4.1316413   0.9074268
H   -1.5467425  -2.7111990   0.5921613
O   -0.4246881  -0.0077236   5.2168958
H   -0.3909548  -0.7621883   4.6291064
H   -1.2874309   0.3771747   5.0639924
O    1.9210092  -2.7249007   0.2017251
H    1.9854352  -2.0035478  -0.4238549
H    0.9813205  -2.8838810   0.2886830
O   -0.2845694   0.4319411   1.6444171
H    0.0372095  -0.3104187   2.1555058
H   -1.2099981   0.5010722   1.8781990
O    3.1549164   1.4379033   0.2533730
H    4.0195402   1.7189248  -0.0454644
H    2.8572739   0.8234536  -0.4172326
O   -2.9445874   1.1894969   4.6152029
H   -3.5743169   1.1627900   5.3353270
H   -2.8133975   2.1221775   4.4456528
O    2.8075204  -2.2385381   2.6652647
H    3.4663487  -2.8579450   2.9785243
H    2.6653726  -2.4815945   1.7506233
O   -2.3284022   3.6970508   3.5988131
H   -2.6570237   4.5356521   3.9222431
H   -2.6403032   3.6494718   2.6953169
O   -3.0200874   0.4952054   1.8940018
H   -3.2501281   0.5161612   2.8227070
H   -3.2608458   1.3619937   1.5675594
O   -3.2151047   3.1114128   1.0748320
H   -3.9726065   3.5489969   0.6868084
H   -2.5426902   3.1477050   0.3948372
O    1.9981086  -0.4063179  -1.4870063
H    1.0716712  -0.1760008  -1.5542302
H    2.2865501  -0.5077390  -2.3938505
O    0.8794571   2.8479467   1.0591953
H    1.7480073   2.7022750   0.6846936
H    0.5889422   1.9792809   1.3364533
O   -0.5831728   0.2469699  -1.0313932
H   -1.3041066  -0.3598042  -1.1985184
H   -0.4580897   0.2155965  -0.0831204
O   -1.2832352   3.0355366  -0.6960636
H   -1.1933276   2.1504608  -1.0487798
H   -0.4720428   3.1838502  -0.2104494
O    1.4662797   1.5830461   4.5877767
H    0.7430149   0.9738317   4.8284664
H    2.0793752   1.1710953   3.9501278
H    1.1187780   2.4296871   4.2492103
58
   Energy =    -1114.6736488850  kJ/mol
O   -0.0235833   3.6603249   4.4230985
H   -0.9389343   3.3964680   4.5145499
H    0.4680178   2.8404243   4.4671743
O   -1.5783330   4.8171544   0.7389338
H   -1.3979468   4.5727163  -0.1685695
H   -2.1690331   4.1352565   1.0582141
O   -3.2177372  -1.5239709   2.1572094
H   -3.7107043  -2.3427780   2.2060939
H   -2.3092677  -1.7979169   2.0327587
O    2.3124477   3.2822168   0.9481352
H    2.5288625   2.3868269   1.2075436
H    2.1316268   3.2232326   0.0102248
O   -3.9209761   0.4879832   0.3530388
H   -4.7826991   0.3168947  -0.0264521
H   -3.7449730  -0.2754408   0.9026369
O   -1.0665474   3.7340618  -1.8106174
H   -1.4881611   2.8756715  -1.7751329
H   -1.4833765   4.1757211  -2.5502402
O   -2.5822597  -0.2486629   4.7391725
H   -2.6621077   0.7041564   4.6990367
H   -2.9754778  -0.5569863   3.9229816
O   -0.5255207   1.0832413   1.7068123
H    0.0011365   1.1691450   0.9123918
H    0.0777913   1.2953792   2.4187556
O    1.1270448   1.1863298   3.8810935
H    1.9763254   0.9731114   3.4949439
H    0.8646666   0.3882096   4.3393654
O   -2.7926618   2.5824209   1.8050468
H   -3.4620120   2.0744883   1.3469790
H   -1.9962605   2.0579701   1.7241301
O   -2.6449235   2.5981924   4.4878924
H   -2.9329503   2.7072987   3.5818087
H   -3.3021699   3.0622218   5.0061154
O    1.5798335   3.0223784  -1.7514910
H    0.7133182   3.3927449  -1.9183176
H    2.1223730   3.3484192  -2.4692650
O   -1.9338537   1.2195915  -1.6077980
H   -2.5950306   0.9288787  -0.9799586
H   -1.1381655   0.7538533  -1.3512448
O    0.6735150   0.6546336  -0.6943270
H    1.2095095   1.2474582  -1.2207489
H    1.2230278  -0.1189081  -0.5697468
O   -0.0824010  -1.1345365   4.7703045
H   -0.9813320  -0.8443026   4.9237273
H    0.1333596  -1.6633466   5.5381968
O    3.0752957   0.6824919   1.9286489
H    2.7977084  -0.1239709   1.4945818
H    4.0265382   0.6030089   1.9969969
O   -0.4486246  -1.6264584   2.0592264
H   -0.5205892  -0.6792561   1.9431226
H   -0.2453273  -1.7396475   2.9875096
O    1.8847225  -1.4991197   0.6204024
H    2.2847311  -2.3207358   0.3361643
H    1.1115525  -1.7676385   1.1163429
O    0.5087648   4.6618127   2.1565335
H   -0.2937884   4.7450677   1.6077506
H    0.2992318   4.3008690   3.0385773
H    1.1911855   4.1277566   1.7079003
58
   Energy =    -1114.6099157934  kJ/mol
O   -4.1178155  -0.3762366  -0.0210859
H   -3.8395072  -1.1725318   0.4309203
H   -4.9769366  -0.5933103  -0.3825293
O   -2.9553205  -2.5508853   1.3621516
H   -2.4197851  -2.1143132   2.0243131
H   -3.5536512  -3.1040562   1.8640018
O   -1.1218235  -1.2716786   2.8344487
H   -0.8594029  -0.6435617   2.1618003
H   -0.4034067  -1.9031084   2.8664653
O   -0.7319571  -3.6741468   0.0884322
H   -1.5879819  -3.4287984   0.4389702
H   -0.8790003  -4.5205341  -0.3333002
O    2.5895066  -0.8194320   1.4854991
H    2.3596315  -0.1588368   2.1386626
H    2.1112628  -1.6024495   1.7575610
O    1.5494088   2.1698135  -1.2742144
H    0.7089385   2.3737414  -1.6839390
H    1.4910413   2.5573873  -0.4011559
O    0.9469043   2.7183383   1.3529447
H    0.4839354   3.4851399   1.6898814
H    1.4782999   2.4161810   2.0892672
O   -0.3726881   0.8958740   4.5813246
H   -1.0017113   1.5910507   4.3892037
H   -0.7679443   0.1060703   4.2127681
O    0.1720376  -1.7288779  -1.8176517
H   -0.5842642  -1.1465508  -1.8866000
H   -0.1024299  -2.4065496  -1.2001730
O   -1.0687727   2.7532859  -2.1512497
H   -1.4850711   3.2914247  -1.4782314
H   -1.1794515   3.2525948  -2.9601329
O   -2.2865028   2.9593221   3.8372088
H   -2.8805760   3.2151429   4.5425342
H   -2.8564411   2.5767807   3.1703628
O    0.9676384  -3.0463820   2.2076746
H    0.5225775  -3.4708312   1.4744523
H    1.3806312  -3.7649677   2.6861332
O   -0.8396424   0.6885351   1.0280508
H   -0.9422449   0.5358805   0.0888913
H   -0.1817048   1.3808934   1.0881286
O   -0.8043762   4.6819237   2.2379325
H   -0.6200132   5.5560227   2.5811708
H   -1.3314625   4.2632762   2.9182013
O   -1.7576508   0.1988695  -1.4903298
H   -1.7240144   1.0524404  -1.9217653
H   -2.6775154   0.0869702  -1.2512085
O   -3.2077046   1.9038854   1.5316028
H   -2.3999116   1.4193784   1.3625621
H   -3.9042668   1.3229876   1.2262994
O    1.9973994   1.1913591   3.3624433
H    2.6903828   1.3260994   4.0085627
H    1.2008524   1.0885459   3.8828216
O   -2.3013547   4.0110859  -0.1427969
H   -2.7976987   3.3536514   0.3443106
H   -1.7688766   4.4497562   0.5204426
O    2.0865159  -0.2861321  -0.9600239
H    2.2726820  -0.4748260  -0.0209167
H    1.3687592  -0.8530647  -1.3000217
H    1.8877991   0.6590443  -1.0990881
58
   Energy =    -1114.5404007484  kJ/mol
O   -0.3908465  -2.9505978  -1.0720020
H   -0.5997264  -2.3947393  -0.3215077
H   -0.8239285  -2.5265335  -1.8125834
O    2.9709004   3.2434770  -1.8937101
H    2.1520283   3.3610764  -2.3748235
H    3.5040934   3.9993137  -2.1392041
O   -0.7950662   3.5083973  -0.4037238
H    0.0056444   3.4652441   0.1186283
H   -1.2930976   4.2300453  -0.0202657
O    2.3088617  -2.9851113  -4.2596980
H    1.4755020  -2.9360268  -4.7276228
H    2.7912549  -2.2100506  -4.5468024
O    1.7675474   2.9844128   0.6086986
H    2.3239230   3.1425970  -0.1537154
H    2.2349357   3.3946839   1.3360754
O    3.4181631  -1.3179296  -0.5864126
H    2.7920035  -0.8355298  -0.0469074
H    3.6724557  -0.6988365  -1.2704523
O   -2.2192450   0.9952385  -0.6605963
H   -2.4381025   0.9595366  -1.5915517
H   -1.7818656   1.8391141  -0.5491316
O    1.2888517   0.2094765   0.3715291
H    0.5321846  -0.1249319   0.8526498
H    1.4057406   1.1014223   0.6980579
O   -1.0811207  -1.4007302  -3.2307047
H   -0.8935414  -1.7630530  -4.0963763
H   -1.8591405  -0.8588778  -3.3608297
O    0.7471291   0.4101350  -2.2860293
H    0.7328687   0.2437168  -1.3437168
H    0.1331177  -0.2265126  -2.6514347
O   -1.1257614  -0.9727272   0.8136361
H   -1.6490042  -0.3366669   0.3263009
H   -1.6840980  -1.2315018   1.5465394
O    0.9208715   0.1430209  -6.3540141
H    1.8131992   0.0539189  -6.0198534
H    1.0294444   0.4953329  -7.2371559
O    3.3625457  -0.5128922  -5.2008624
H    3.5605885  -0.0248641  -4.4018262
H    4.1915385  -0.5380344  -5.6783455
O    3.3896574   0.5327174  -2.7450319
H    2.4404696   0.4526521  -2.6529275
H    3.5749281   1.4474878  -2.5335581
O   -2.7894819   0.7075676  -3.4557412
H   -2.2524874   1.2061344  -4.0713054
H   -3.6873728   0.8387022  -3.7597919
O   -0.0783861  -2.3180501  -5.6502818
H   -0.4899931  -2.8720739  -6.3132212
H    0.1772591  -1.5267532  -6.1239334
O    0.4722372   3.0230023  -2.8694828
H   -0.0824274   3.4665361  -2.2280187
H    0.4356330   2.0996425  -2.6206491
O   -1.0141781   1.9623005  -5.0649127
H   -0.3564475   1.3754736  -5.4375733
H   -0.5172281   2.5482399  -4.4943278
O    2.0597849  -3.1458376  -1.7111852
H    2.6011757  -2.4680858  -1.2642690
H    1.1232591  -3.0842503  -1.4441420
H    2.1561068  -3.0938121  -2.6808249
58
   Energy =    -1114.3062719661  kJ/mol
O   -2.5432301   1.2296279   0.4045705
H   -2.3089965   0.3017480   0.3995865
H   -2.0035432   1.6096118   1.0975362
O    3.3078146   0.5059783  -3.0043080
H    3.5066289   1.1545784  -2.3292953
H    3.1744683  -0.3095361  -2.5216007
O    3.0740141  -1.8691882   1.2239700
H    3.3301357  -0.9954767   1.5187264
H    3.6774279  -2.4605308   1.6734775
O   -0.2914098   4.3806446  -1.3468722
H    0.4004432   4.3785384  -2.0080728
H    0.1749868   4.4080667  -0.5116635
O    2.7314076  -1.9472429  -1.5599346
H    3.1283190  -2.7321885  -1.9369929
H    2.9667891  -1.9809814  -0.6329456
O   -0.9537407   0.8096191  -3.4311563
H   -0.2057270   1.1743533  -3.9036979
H   -0.5857892   0.0907606  -2.9176336
O    0.3011392  -1.8328028   2.2426815
H    1.1775758  -1.9735980   1.8850687
H    0.4079411  -1.1115608   2.8625643
O    1.1824276   1.2244129  -0.0874168
H    0.8540968   0.5081549  -0.6305784
H    1.6692952   1.7818744  -0.6940863
O   -0.3895243   2.2478194   1.8841334
H   -0.1354024   1.7893313   2.6847968
H    0.1294240   1.8331868   1.1952040
O    0.1953399  -0.8366314  -1.5546931
H   -0.4375161  -1.2774353  -0.9880923
H    0.9098757  -1.4658677  -1.6513960
O   -1.5968226  -1.4536025   0.3906797
H   -2.2567676  -2.1443895   0.4466893
H   -1.0021199  -1.6302674   1.1193562
O    1.7598875   4.1949240  -3.2824894
H    1.6496799   3.4504132  -3.8735980
H    1.9551236   4.9327954  -3.8597934
O    1.4711338   1.7511266  -4.4994876
H    1.6252910   1.5867641  -5.4295800
H    2.1281693   1.2200931  -4.0498666
O    3.0642429   2.7483259  -1.3322042
H    2.8419993   3.4647391  -1.9265200
H    3.4450876   3.1801137  -0.5677646
O    0.9110522   0.5440857   3.6988413
H    1.0476195   0.5762064   4.6455033
H    1.7827571   0.6746440   3.3260997
O    0.9221231   4.5101002   1.2785818
H    0.3802681   3.8416472   1.6974075
H    0.6418192   5.3323626   1.6800361
O    2.9351736   0.7705660   1.8998982
H    3.4719603   1.5627403   1.9129845
H    2.3395060   0.8965338   1.1615464
O    3.5428567   3.5357564   1.3109550
H    2.7025198   3.9742945   1.4427481
H    4.1881018   4.1368798   1.6826546
O   -1.9187268   2.4357293  -1.7503391
H   -2.1643076   1.9721237  -0.9275720
H   -1.2937932   3.1640829  -1.5738603
H   -1.5620127   1.8154662  -2.4138256
58
   Energy =    -1114.2565575742  kJ/mol
O    0.0511761   2.9592719  -1.3540342
H    0.7122821   2.9641253  -0.6621046
H   -0.5866727   2.3040031  -1.0718587
O    2.4430796  -3.1556987  -3.3117130
H    3.1275524  -2.7575388  -2.7742962
H    1.7148700  -3.2967457  -2.7070082
O    0.6760682  -2.8948467   1.2029837
H    1.5657350  -2.5643433   1.3259138
H    0.5745484  -3.5669114   1.8766855
O    3.7755061   2.2885610  -3.2266191
H    4.1025647   1.5490743  -3.7385207
H    4.1045317   2.1320172  -2.3416969
O    0.1859254  -3.4215884  -1.4980090
H    0.3665290  -3.3836296  -0.5589708
H   -0.3211383  -4.2250944  -1.6125333
O    0.3010659   0.3741646  -4.5919500
H   -0.0483456  -0.1235536  -3.8530051
H    0.9784589  -0.1909154  -4.9629952
O   -0.7290461  -0.3425235   1.6977625
H   -0.0103373   0.1132810   2.1354281
H   -0.3929769  -1.2245452   1.5398182
O    2.0991540  -0.0649737  -1.0831760
H    1.9891770   0.8214457  -0.7396398
H    1.2433317  -0.2886539  -1.4483972
O    2.1501834   2.2936124   0.3348564
H    2.0462225   1.9902345   1.2365245
H    3.0895413   2.4508552   0.2414076
O   -0.2892471  -0.7808829  -2.1699520
H   -0.9813231  -0.3592678  -1.6609109
H   -0.3938839  -1.7149099  -1.9896856
O   -1.6556766   0.8655770  -0.5032352
H   -1.4009509   0.4975551   0.3426525
H   -2.5842112   1.0749244  -0.4039954
O    4.5727542  -0.0445948  -4.6091733
H    3.8604808  -0.5005514  -5.0570813
H    5.2786052  -0.0097321  -5.2544719
O    2.3258916  -1.4245216  -5.3471899
H    2.2893057  -2.1136551  -4.6841606
H    2.2022857  -1.8837635  -6.1776534
O    4.2683805  -1.2919311  -2.1330782
H    3.5225680  -0.7217630  -1.9472738
H    4.6206493  -0.9642747  -2.9603625
O    1.7198021   0.7860711   2.6530086
H    2.2680296   0.0404159   2.4095005
H    1.9125982   0.9334529   3.5787297
O    4.8054731   2.0548208  -0.5388903
H    5.1287290   1.2071798  -0.2341580
H    5.5508409   2.6464241  -0.4374823
O    2.8411289  -1.2510832   1.2341437
H    3.7946596  -1.3040759   1.1723193
H    2.5674331  -0.8698051   0.4001360
O    5.4199171  -0.5994210   0.1730386
H    6.2952550  -0.9034569   0.4121976
H    5.2587378  -0.9853294  -0.6877443
O    1.2354504   2.4771643  -3.5523053
H    2.1978384   2.4003007  -3.4105763
H    0.8750502   1.6773762  -3.9796650
H    0.7689010   2.6742628  -2.7182373
58
   Energy =    -1114.2005190870  kJ/mol
O    4.5938635  -1.2842186  -0.2842227
H    3.9262514  -1.9411493  -0.4806594
H    4.7687039  -1.3918673   0.6504932
O    3.8334166   0.6855789   3.5689881
H    4.4264904   1.1337698   4.1716818
H    4.3235501  -0.0828088   3.2770963
O    0.8712957  -2.9738781   4.6094707
H    0.5676086  -3.3573043   5.4320336
H    0.1944485  -3.2038889   3.9732127
O    1.7017365   0.8399263  -2.4402512
H    0.9462571   1.3169977  -2.0974613
H    1.3854764  -0.0551424  -2.5614236
O    1.2824809  -0.3662914   3.7428830
H    2.1206224   0.0331783   3.9748186
H    1.2435144  -1.1647841   4.2689460
O    2.8988536   2.1715653   1.3429850
H    1.9489636   2.2370917   1.4392477
H    3.1885511   1.7106242   2.1300428
O    3.1770895  -3.6209111   3.0883145
H    2.7385956  -4.1230383   2.4016977
H    2.4948392  -3.4580917   3.7393719
O    0.8416098  -1.2264559   1.2064300
H    1.5783660  -1.6452467   0.7618450
H    1.2240960  -0.8427282   1.9952954
O    2.2742339  -2.7764950  -0.5059651
H    1.7223989  -2.6552675  -1.2783856
H    2.0403374  -3.6445192  -0.1778223
O    0.1159304   2.5671742   1.3384136
H   -0.3759154   1.9536411   1.8838640
H   -0.0653656   3.4259242   1.7198993
O    4.8479438  -1.6298306   2.4943797
H    5.7126647  -1.9606525   2.7365901
H    4.2478770  -2.3413743   2.7168134
O   -0.5819884   1.9887613  -1.2230946
H   -1.0862028   2.6685333  -1.6697815
H   -0.3886080   2.3599395  -0.3624657
O   -1.1205087   0.8617223   2.9430387
H   -0.3996500   0.4311417   3.4021839
H   -1.6423737   0.1424891   2.5877757
O   -1.1139148  -0.6624421  -0.5741981
H   -1.1987089   0.2444669  -0.8677575
H   -0.3891516  -0.6456481   0.0505319
O    1.4281147  -4.8679484   1.1544852
H    0.5762956  -4.5867853   1.4879562
H    1.3514137  -5.8182285   1.0712035
O    0.5401907  -1.7652095  -2.4504591
H    0.1928211  -2.1547950  -3.2525867
H   -0.2359146  -1.5298621  -1.9424006
O   -0.5296662  -3.2944109   2.2961581
H   -0.1251753  -2.5285627   1.8890772
H   -1.4706423  -3.1358527   2.2235330
O   -2.5534951  -1.3559149   1.6822326
H   -3.5090800  -1.3201899   1.7200810
H   -2.3411411  -1.1411650   0.7741359
O    3.6361156   1.0050097  -0.7930030
H    3.3524083   1.4523229   0.0265131
H    4.0202147   0.1282129  -0.6035803
H    2.9028078   0.9399497  -1.4334813
58
   Energy =    -1114.1526580835  kJ/mol
O    2.0588745   3.0771850   1.5514022
H    1.9658068   2.1310273   1.6608339
H    1.3313033   3.4490599   2.0495995
O   -1.6303537   3.9657380  -3.5881505
H   -2.4289610   3.6513277  -3.1648022
H   -1.9363216   4.5979060  -4.2382262
O   -4.1530646   1.4202529   2.2720508
H   -4.9225120   1.1748723   2.7854612
H   -3.8283331   0.5933244   1.9162560
O    1.7447231   1.3007349  -2.2769199
H    1.4748777   0.5143427  -1.8029770
H    1.0923688   1.3987329  -2.9702319
O   -4.3083968   3.4796203   0.3835724
H   -4.4087845   2.7605029   1.0069853
H   -5.1106044   3.9928314   0.4780634
O   -0.0503431   4.9905891  -1.4926029
H   -0.6723195   4.8435341  -0.7803028
H   -0.5201262   4.7196552  -2.2811141
O   -1.7445743   2.0305326   3.8612015
H   -2.5853414   1.9131489   3.4194064
H   -1.3332098   1.1671123   3.8274985
O   -1.0577206   1.4319020   0.0897403
H   -1.2466259   2.3524986   0.2704833
H   -1.6874982   0.9483575   0.6239839
O    1.1059318   0.4465604   1.4433462
H    1.4775096  -0.2230116   0.8693649
H    0.3935164   0.8314176   0.9332477
O   -1.6071509   4.0486599   0.5624214
H   -2.5580294   4.1290297   0.6346856
H   -1.2810106   4.2650437   1.4357265
O   -0.2500098   4.0408291   2.9086796
H   -0.1070105   4.7057280   3.5819640
H   -0.7279593   3.3437424   3.3575512
O   -0.3483099   1.6139280  -4.1445211
H   -0.7410725   2.4865997  -4.1387811
H   -0.1853085   1.4302504  -5.0694775
O   -3.7037626   2.7873163  -2.3771909
H   -3.9483134   3.0008430  -1.4769396
H   -3.4077590   1.8781665  -2.3362076
O   -2.0455792   0.4425285  -2.2477950
H   -1.5446502   0.6390085  -3.0391969
H   -1.5859103   0.9099998  -1.5506391
O   -0.5665116  -0.5057323   3.3446823
H    0.2023401  -0.2917050   2.8165623
H   -0.2331410  -1.0840731   4.0304207
O    1.1726235  -1.1354155  -0.8741713
H    0.2910564  -1.5048208  -0.9213989
H    1.7416789  -1.8293466  -1.2065670
O   -2.4992073  -0.5391670   1.3783517
H   -1.8942015  -0.7975319   2.0733819
H   -2.3504886  -1.1776614   0.6811725
O   -1.5501263  -1.8646618  -0.9709545
H   -1.8406737  -1.2054193  -1.6009013
H   -1.8696870  -2.6936619  -1.3266104
O    1.9151324   3.4924515  -0.9574571
H    1.8463135   2.6475097  -1.4406991
H    1.1744146   4.0882381  -1.1778229
H    1.9780791   3.3461498   0.0052574
58
   Energy =    -1114.0354882042  kJ/mol
O    0.2647384   3.7012099   2.4522928
H    0.4048635   2.9500786   1.8760829
H   -0.1437641   3.3307193   3.2344140
O   -1.9306789   1.5282132  -0.1659045
H   -1.0093222   1.7359400  -0.0116238
H   -2.2750605   2.2927988  -0.6270568
O    0.4388610   2.6396470  -3.3457879
H    0.5144133   2.8463098  -4.2771490
H    0.4744915   1.6840405  -3.3083975
O    2.3255874   5.5828777  -0.0998969
H    2.6730591   6.4304385  -0.3769445
H    1.3905669   5.7384037   0.0320109
O    4.1405261   1.4155954  -0.2757495
H    3.6539390   2.0600924  -0.7892745
H    3.8182902   0.5693367  -0.5853646
O    1.2920617  -0.7698082   0.9433212
H    1.8217556  -1.0954457   0.2158351
H    0.5046008  -1.3134530   0.9289406
O   -0.4831972   1.3778080   3.9111082
H   -1.1809021   0.9780967   3.3921768
H   -0.7264551   1.1981152   4.8190660
O    0.6995079  -0.1147072  -3.0272170
H    0.6342631  -0.5909129  -3.8547571
H   -0.0684335  -0.3934467  -2.5287979
O   -0.2908938   5.4982392   0.3498893
H   -0.3485087   4.9829667   1.1542686
H   -0.7252850   4.9599731  -0.3114920
O    2.1653410   0.3997421   3.2877953
H    1.3322061   0.7895031   3.5520372
H    1.9331397  -0.2126726   2.5900259
O   -1.4703824  -0.7499730  -1.6865461
H   -1.4079631  -1.3856435  -0.9738905
H   -1.7597689   0.0578530  -1.2628433
O    2.2646507   3.1396880  -1.2878601
H    1.8044564   3.1580790  -2.1267488
H    2.3441296   4.0599527  -1.0375656
O    0.6346433   1.8544353   0.4835917
H    1.2354127   2.2585389  -0.1422100
H    0.9676367   0.9642229   0.5953437
O   -1.2381986  -1.9309521   0.9326518
H   -1.7641670  -1.3199162   1.4482521
H   -1.4771772  -2.7950147   1.2675194
O    2.9379224   4.3854268   2.3922590
H    2.9451227   4.8701276   1.5671138
H    2.0097232   4.2719072   2.5957553
O   -1.5572058   3.8519413  -1.7061922
H   -0.9491158   3.4765715  -2.3427260
H   -2.1528839   4.3871827  -2.2301535
O    2.8056052  -0.8972789  -1.3634133
H    2.1660264  -0.6619778  -2.0352939
H    3.3422106  -1.5770959  -1.7705433
O   -2.4389886   0.2789201   2.1515492
H   -3.3424422   0.2737881   2.4671384
H   -2.4568092   0.8477988   1.3821919
O    3.8092230   2.0228918   2.1971417
H    3.1911728   1.4073628   2.6345472
H    3.9529830   1.7772874   1.2637623
H    3.5059515   2.9468418   2.2779396
58
   Energy =    -1114.0045357226  kJ/mol
O   -0.6074497  -4.3183286  -1.0893742
H    0.0764118  -3.8078710  -1.5225228
H   -0.7789550  -3.8468622  -0.2744160
O    1.3936558  -2.6714518  -2.4873941
H    1.5724206  -1.9706843  -1.8606412
H    2.2260206  -3.1361313  -2.5716149
O    0.1392167  -1.2016107  -4.5042531
H    0.5495309  -1.2507974  -5.3674299
H    0.6957996  -1.7410325  -3.9429236
O   -2.8144154  -4.3429600  -2.6005670
H   -2.0350962  -4.4525953  -2.0560553
H   -2.9242001  -5.1883891  -3.0353638
O   -4.6363787  -0.2357165  -3.6195023
H   -4.2450510   0.6240606  -3.4662139
H   -3.8913171  -0.8113275  -3.7909856
O   -2.8858448   1.4093189  -0.4443648
H   -3.0225527   1.9305989  -1.2352058
H   -2.2377570   1.9020133   0.0587115
O   -5.1371245   0.0280945   0.5219349
H   -4.3925229   0.5930136   0.3162989
H   -4.7552991  -0.7074200   1.0005570
O   -0.5973006   1.4960439  -3.6454636
H   -0.3153031   0.6184138  -3.9025514
H   -0.0393084   1.7187634  -2.9005530
O   -1.5298616  -2.4828248   0.9316800
H   -0.9553494  -2.0276984   1.5470229
H   -1.6126875  -1.8819651   0.1914376
O   -4.2073092  -2.5388131   1.3938224
H   -4.5056208  -2.9353566   2.2121223
H   -3.2529125  -2.5977793   1.4325668
O    1.0102123   2.1466857  -1.3208904
H    1.6356567   2.8618207  -1.4360096
H    0.5333549   2.3712327  -0.5221183
O   -2.3796759  -1.8202884  -3.5453829
H   -1.6115221  -1.7567719  -4.1126189
H   -2.5176603  -2.7605647  -3.4327242
O   -1.5279556  -0.8148287  -1.1722944
H   -1.8462682  -1.1616982  -2.0054870
H   -2.0523571  -0.0281775  -1.0238551
O   -0.5608528   2.1736331   1.0101664
H   -0.5546760   2.8257480   1.7105657
H   -0.2989901   1.3589208   1.4385623
O   -5.0795311  -3.5639688  -1.1156763
H   -4.3211676  -3.8635570  -1.6166582
H   -4.7469126  -3.4422273  -0.2266345
O    1.1000574  -0.5860333  -0.7898800
H    1.4239775   0.2807103  -1.0341802
H    0.1736727  -0.5723198  -1.0296187
O   -3.1549272   2.1146416  -3.0720446
H   -2.2702359   1.9324490  -3.3882381
H   -3.4203810   2.9040579  -3.5434334
O    0.3219407  -0.3707984   1.8124015
H    0.8397209  -0.5276721   1.0230058
H    0.9455667  -0.4683717   2.5317216
O   -5.8507335  -1.1850831  -1.6025875
H   -5.3990967  -0.8107967  -2.3824077
H   -5.6205340  -2.1249559  -1.4767578
H   -5.6626239  -0.6634439  -0.7996598
58
   Energy =    -1113.9729156880  kJ/mol
O   -2.9287972   0.4329755   2.2738509
H   -2.0769957   0.5957483   1.8691405
H   -3.5434138   0.4152904   1.5405127
O   -0.3342494  -2.2210989  -1.5943983
H   -0.6472205  -3.0068702  -2.0421303
H   -0.4809263  -2.3996224  -0.6657076
O   -1.3910278   0.3588667  -1.4792421
H   -0.8866041   0.9844439  -1.9989161
H   -1.1198505  -0.4986193  -1.8063994
O   -3.2501343   3.6808979   0.6241656
H   -3.8662488   4.3506040   0.3279429
H   -3.5638968   2.8713376   0.2216529
O    1.0610126   3.9699946   2.4774547
H    1.8214154   3.4558250   2.2067731
H    0.5489283   4.0808538   1.6766232
O    1.7389333   0.1276766   2.3422827
H    2.3806564   0.8101199   2.1465433
H    2.1550083  -0.6835149   2.0512480
O   -1.6529638  -1.5850748   3.5196036
H   -2.3781265  -1.0547969   3.1897618
H   -2.0658686  -2.2165460   4.1083353
O    2.6106796   1.4542948  -1.1009756
H    1.8651018   1.8414527  -1.5593136
H    2.4795889   0.5099923  -1.1843975
O   -3.7907081   1.1117993  -0.3712872
H   -4.5625026   0.8997772  -0.8959120
H   -3.0512760   0.8154903  -0.9016572
O    0.1607552   0.4130469   4.5542931
H    0.8428791   0.2211882   3.9110602
H   -0.5280074  -0.2257040   4.3713871
O    2.3343548  -1.4460926  -1.4030662
H    1.4587834  -1.7658632  -1.6197981
H    2.8757674  -1.7052946  -2.1484104
O   -0.4850296   3.5036924   0.1901194
H   -1.3944444   3.7948201   0.2538416
H   -0.4925250   2.6142578   0.5432500
O   -0.5635993   0.9301302   1.0640966
H   -0.6555688   0.4702117   0.2299096
H    0.2172355   0.5478019   1.4640635
O    2.5580633  -2.2906725   1.2265478
H    3.2570356  -2.8941727   1.4776979
H    2.7057641  -2.1266489   0.2953485
O   -2.8970136   2.9656359   3.3956672
H   -3.0840735   2.0610044   3.1456637
H   -3.0145368   3.4667342   2.5888587
O    0.2087388   2.5119880  -2.2263018
H   -0.0546064   3.0806444  -1.5030242
H    0.2536667   3.0937721  -2.9848267
O    3.0966379   2.3020549   1.4170446
H    2.9715846   2.1022480   0.4895263
H    4.0058919   2.5940399   1.4791183
O   -0.2523105  -2.2053712   1.0700515
H   -0.7739502  -2.1485212   1.8703710
H    0.6244894  -2.4424763   1.3714720
O   -0.4768266   2.8530412   4.1861363
H   -1.4081656   2.9325927   3.9060203
H   -0.2322585   1.9215766   4.3434438
H    0.1241135   3.2735225   3.5425121
58
   Energy =    -1113.9220029350  kJ/mol
O    3.0677259   2.4916674   1.2226419
H    3.2831687   2.5516267   2.1531475
H    3.7270544   1.8995349   0.8613715
O    3.2212357   2.5223564   3.9986067
H    3.9311945   2.8477411   4.5517202
H    3.0755118   1.6252389   4.2982665
O    1.3592914   4.3062436   0.0489709
H    1.1918847   3.8481838  -0.7744412
H    2.1303516   3.8716114   0.4128558
O   -0.0107253   0.8593398   3.8059218
H    0.1499044   0.8624596   2.8625027
H   -0.9153176   0.5597523   3.8943038
O    0.9062298  -1.9972632  -1.9155200
H    1.5046860  -1.2505182  -1.9069574
H    1.0372379  -2.4194832  -1.0667454
O   -2.5089230   0.2505777   2.8232554
H   -2.2764676  -0.4587083   2.2243153
H   -3.3691661   0.0052309   3.1633114
O    0.8537516   0.8391977   1.2624305
H    0.2225761   0.8453095   0.5431035
H    1.4426828   1.5688543   1.0710864
O    4.3439614   0.1956809   0.1644452
H    5.2519660  -0.1042034   0.1263902
H    3.9183288  -0.4049700   0.7759242
O   -1.6192493  -1.1593194  -1.7843259
H   -2.2200609  -1.4549991  -2.4680292
H   -0.7770185  -1.5473802  -2.0207734
O    2.7316217   0.2942394  -2.1000596
H    3.2540658   0.0638406  -2.8680569
H    3.3507913   0.2645079  -1.3709531
O    0.9592969  -3.0512841   0.7430466
H    1.0866524  -3.9842252   0.9140809
H    1.6545098  -2.6193366   1.2389818
O    2.3901259  -0.1072867   4.4459326
H    1.4484052   0.0621457   4.4284371
H    2.5321813  -0.5888346   5.2606615
O   -0.8827422   1.2845336  -0.8110110
H   -0.3990518   1.7567899  -1.4884096
H   -1.2253976   0.5100399  -1.2566545
O   -2.2853392   2.5822221   1.1785784
H   -2.4305272   1.8758389   1.8077003
H   -1.9597195   2.1415546   0.3939541
O    1.1145827   2.5904667  -2.2358431
H    1.1614309   2.9933915  -3.1026234
H    1.7625480   1.8867251  -2.2630456
O    2.6054426  -1.1261046   1.7779146
H    2.7271776  -1.0140452   2.7205039
H    1.9224889  -0.4964946   1.5476608
O   -1.3877378  -1.3775550   1.0082145
H   -1.6598657  -1.4293527   0.0921825
H   -0.7044621  -2.0421715   1.0934818
O    0.5166113   3.5417412   4.0686531
H    1.4719547   3.4877200   4.0845269
H    0.2235707   2.6345506   4.1522213
O   -0.4843403   4.2383798   1.8329908
H   -0.0995621   4.0163580   2.7018048
H    0.2027868   4.2812977   1.1414707
H   -1.1938259   3.6142439   1.5895362
58
   Energy =    -1113.7183651194  kJ/mol
O    2.9348488   0.5102520   2.8713515
H    3.0071853  -0.4412774   2.7991676
H    3.0429041   0.8277778   1.9750521
O    0.2157916  -1.6940567   3.1682267
H   -0.2537303  -2.3143880   2.6109211
H    1.1158269  -2.0189432   3.1836066
O   -2.7540670  -1.4792877  -0.0838603
H   -3.0580350  -0.9015035   0.6158684
H   -3.5560333  -1.7932855  -0.5011213
O    0.4865205   3.7401300   3.7143096
H    0.6869623   3.6925701   2.7797443
H   -0.4694679   3.7591536   3.7540024
O   -0.8544834  -3.1868003   1.0314845
H   -1.5741779  -2.7040178   0.6255138
H   -1.1585175  -4.0938519   1.0574058
O   -0.4461783   0.0030718   5.2594776
H   -0.3774906  -0.7317842   4.6502815
H   -1.3049781   0.3848522   5.0790395
O    1.8890047  -2.7746975   0.1998283
H    1.9372546  -2.0395885  -0.4110218
H    0.9516588  -2.9255010   0.3202121
O   -0.3076498   0.5004351   1.6807843
H    0.2530360   1.2743065   1.7318313
H    0.1349264  -0.1526688   2.2224787
O    3.1165255   1.4600665   0.1905276
H    3.9811702   1.7196542  -0.1270492
H    2.8019584   0.8302349  -0.4577092
O   -2.9443662   1.1255124   4.5793252
H   -3.5797173   1.0997292   5.2945283
H   -2.8228054   2.0576426   4.3998610
O    2.8497663  -2.2528882   2.6299838
H    3.5250965  -2.8553837   2.9410779
H    2.6824596  -2.5250922   1.7278947
O   -2.3153830   3.6547648   3.6736257
H   -2.7262115   4.4548747   4.0005744
H   -2.5832942   3.6050893   2.7562342
O   -2.9915529   0.4211160   1.8281164
H   -3.3551670   0.4101322   2.7132805
H   -2.0481955   0.5170819   1.9574164
O   -3.0828439   3.1816638   1.1718927
H   -2.4570338   3.2650586   0.4526859
H   -3.2452015   2.2410575   1.2408209
O    1.9031086  -0.4298410  -1.4729026
H    0.9709256  -0.2162956  -1.5087431
H    2.1528841  -0.5680860  -2.3863311
O    0.9052828   2.8898588   1.1038564
H    1.7391610   2.6577753   0.6956460
H    0.3379444   3.1292948   0.3712933
O   -0.6747459   0.2529988  -0.9642958
H   -0.5243584   0.2419502  -0.0192494
H   -1.4122394  -0.3422986  -1.0968689
O   -1.0629401   2.9909329  -0.8829055
H   -1.0413899   2.0717685  -1.1484685
H   -1.1555388   3.4755012  -1.7029483
O    1.4250360   1.5978086   4.6592812
H    2.0191263   1.1865545   4.0034517
H    1.0702197   2.4463374   4.3332600
H    0.7073345   0.9894528   4.9181120
58
   Energy =    -1113.4508550220  kJ/mol
O    3.4308374   1.6327220   0.7851863
H    2.7824081   1.2996590   1.4052344
H    3.5637510   0.9137875   0.1676765
O    0.1986373   4.1220270   0.0612310
H   -0.1745618   3.3107603   0.4053532
H   -0.3470648   4.3351066  -0.6955104
O   -1.7186678  -2.1196292  -0.1962333
H   -2.2360004  -2.9098054  -0.0418314
H   -1.2680560  -2.2857993  -1.0239940
O    2.7239920   3.0502874  -3.1033375
H    2.8310006   2.1468356  -3.4002808
H    1.9390078   3.3598548  -3.5548008
O   -2.9416898   0.3902198  -0.0467512
H   -2.6607213  -0.5205394  -0.1329234
H   -3.8308573   0.3349600   0.3027896
O   -1.4487559   4.4066856  -2.2063981
H   -2.0078924   3.6300262  -2.2021723
H   -2.0603402   5.1426898  -2.1957423
O    0.7856118  -2.1461491   1.3682678
H   -0.1034285  -2.0488014   1.0277066
H    0.9844631  -1.2985793   1.7656782
O    0.5376243   0.4473885  -1.4308099
H    1.4865336   0.4045380  -1.3142503
H    0.2742209  -0.4588455  -1.5895862
O    3.1761139  -0.2447338  -1.2411229
H    3.4666834  -0.1855804  -2.1510249
H    3.1086623  -1.1841421  -1.0713774
O   -0.5532014   1.5721994   0.7835481
H   -0.2148785   1.1394524  -0.0001093
H   -1.4777857   1.3269677   0.8128154
O    1.3561749   0.4832974   2.3328291
H    1.3647605   0.6224652   3.2796183
H    0.5742432   0.9442825   2.0296346
O    0.2684881   3.8104774  -4.2475793
H    0.2374625   4.3897796  -5.0086953
H   -0.3385607   4.2043826  -3.6213351
O   -2.7605834   2.0880299  -2.3873853
H   -2.1886945   1.6025230  -2.9815885
H   -2.8594254   1.5146391  -1.6275798
O   -0.4839830   1.1449210  -3.8616116
H   -0.2675099   2.0020764  -4.2280476
H   -0.0178878   1.1164334  -3.0262704
O    2.3420103  -2.8199642  -0.6754325
H    1.8826977  -2.6797650   0.1523521
H    2.8478634  -3.6203908  -0.5365757
O    3.2206591   0.3461167  -3.9664991
H    3.9118451   0.3119648  -4.6275187
H    2.5025337  -0.1616210  -4.3437915
O    0.1428003  -2.1736258  -2.2015311
H    0.9394917  -2.5875445  -1.8701622
H    0.3109973  -2.0419541  -3.1343888
O    0.8790088  -1.0055761  -4.7200323
H    0.2858618  -0.2577002  -4.6514068
H    0.7125489  -1.3646745  -5.5913478
O    2.5782066   3.5802985  -0.5925915
H    2.6372649   3.3669378  -1.5429467
H    1.6659530   3.8151651  -0.3380003
H    2.9229304   2.8510631  -0.0434405
58
   Energy =    -1112.5935268834  kJ/mol
O    1.0674183  -4.6233799  -1.2499566
H    1.5984013  -3.9706048  -0.7941135
H    1.4885253  -5.4586906  -1.0480253
O   -3.1711621  -0.6347092   0.6701659
H   -4.0408022  -0.4746638   1.0361753
H   -2.7721881  -1.2672065   1.2673410
O   -1.5018017  -4.1252517  -0.4930509
H   -0.6131465  -4.3760067  -0.7445765
H   -2.0152748  -4.9262900  -0.5956880
O   -1.6193975  -2.6062463   1.8283386
H   -1.5578797  -3.2532960   1.1259189
H   -1.8116612  -3.1205497   2.6121613
O   -1.4554977   1.5599114   0.0764618
H   -1.5193929   1.6547178  -0.8736858
H   -2.0867475   0.8737113   0.2921105
O    1.1613652   1.3517244  -2.8293353
H    1.5199733   1.2295609  -3.7081570
H    0.3450332   1.8315811  -2.9678662
O    2.7104899   1.4400001  -0.5360120
H    3.2635020   0.6720632  -0.6784960
H    2.2916845   1.5944801  -1.3825279
O   -2.2378285  -0.3608543  -4.1108079
H   -2.4166787  -0.9669982  -3.3921609
H   -2.9854592  -0.4599215  -4.6999473
O    0.9229228  -1.2630821   2.0978512
H    0.0662528  -1.6893388   2.0813315
H    1.4473545  -1.7538596   1.4654272
O    4.1278120  -0.9058067  -1.1409271
H    5.0697427  -0.8981829  -0.9719309
H    4.0543753  -1.0528167  -2.0837136
O    0.1489579  -1.2376541  -5.6116935
H    0.4502001  -2.0277650  -5.1635539
H   -0.6326089  -0.9707803  -5.1281823
O   -2.2399299  -1.6837760  -1.7270583
H   -2.7459042  -1.3308336  -0.9954348
H   -2.0903272  -2.6001761  -1.4953663
O    0.4575847  -1.0715402  -1.8353840
H    0.6685922  -0.2066136  -2.1864240
H   -0.4948023  -1.0666322  -1.7416494
O    2.1626985   0.4807252  -5.1994998
H    2.4678439   0.9352245  -5.9844634
H    1.4579865  -0.0874898  -5.5099250
O    2.0726457  -2.3958124  -0.1258791
H    1.5356621  -1.8290292  -0.6792837
H    2.9720210  -2.1190854  -0.3002276
O    1.3067977  -2.9296718  -3.6666193
H    1.2775503  -3.7965436  -3.2622317
H    0.9631033  -2.3401817  -2.9956299
O   -1.5645298   1.9613404  -2.7454051
H   -1.9235762   1.2681542  -3.2989660
H   -2.0663278   2.7412177  -2.9817133
O    3.7031713  -1.4164464  -3.7065242
H    3.0282008  -2.0924651  -3.7636626
H    3.3772155  -0.7047931  -4.2571181
O    0.8463506   1.0910314   1.1278014
H   -0.0191176   1.2659961   0.7124246
H    0.8762493   0.1992015   1.5226824
H    1.5767614   1.2229303   0.4943282
58
   Energy =    -1112.2447504941  kJ/mol
O    3.2623120  -4.4703821  -3.2526270
H    2.3755179  -4.2868653  -2.9431612
H    3.2270921  -5.3766273  -3.5581273
O   -1.7015403  -1.4495611   0.2754473
H   -2.0374367  -0.9000574   0.9833106
H   -1.5948219  -0.8505931  -0.4632677
O    0.4031742  -3.1622085   0.4775808
H   -0.3414994  -2.5615188   0.4995890
H    0.1685759  -3.8577957   1.0915623
O    3.8201258   1.6510181  -4.5004488
H    2.9484749   1.6038046  -4.8926822
H    3.6600691   1.8928863  -3.5884549
O    2.8188568  -1.8434276  -0.0276933
H    2.0749299  -2.2723267   0.3947633
H    3.3975095  -2.5620545  -0.2818343
O    5.8464543  -1.0412009  -2.0083342
H    5.4583405  -0.4718474  -1.3442141
H    5.5735169  -1.9234235  -1.7572570
O    1.0043565  -3.4696643  -2.2692061
H    0.1996222  -3.2812059  -2.7516349
H    0.7270042  -3.5334258  -1.3554986
O    1.6768453  -0.4854904  -2.1341944
H    2.0305475  -1.1388238  -1.5309519
H    1.6892761  -0.9162649  -2.9886709
O    1.2326905  -1.2474498  -4.7522591
H    0.3710997  -1.6612328  -4.7043412
H    1.0677350  -0.3958624  -5.1565362
O    4.7336932  -3.5093465  -1.1677730
H    4.3302041  -3.9930620  -1.8882362
H    5.3076452  -4.1463874  -0.7427916
O    3.6426423  -2.4624879  -5.2411674
H    3.6212993  -3.1999067  -4.6315698
H    2.7466060  -2.1263808  -5.2426320
O    0.9891537   3.7021987  -1.9449646
H    1.7468407   3.1457943  -1.7655887
H    0.8056032   4.1338555  -1.1107987
O    4.4572049   0.3518310   0.0459241
H    4.9270892   0.5655443   0.8517694
H    3.8417372  -0.3348247   0.3019604
O    3.0000559   1.8495650  -1.8727373
H    3.6237568   1.7202337  -1.1585092
H    2.5418794   1.0125448  -1.9456946
O   -1.1240579  -2.3486807  -3.7448495
H   -1.9674739  -2.7087762  -4.0184036
H   -1.3503180  -1.5995199  -3.1940177
O    1.0846784   1.4297376  -5.4103168
H    0.4548294   1.8152536  -4.8016141
H    0.9033532   1.8582705  -6.2465775
O   -1.0217811  -0.1953589  -2.0803260
H   -1.1770381   0.6680153  -2.4628590
H   -0.0696546  -0.2573486  -2.0064091
O   -0.6985517   2.2825054  -3.4522170
H   -1.4303792   2.8308797  -3.7342904
H   -0.1866466   2.8454805  -2.8718177
O    5.0850336  -0.5531118  -4.3966958
H    4.6030843   0.2932715  -4.4562421
H    5.3852235  -0.7267341  -3.4845955
H    4.5477652  -1.2919085  -4.7397815
58
   Energy =    -1112.2303093871  kJ/mol
O    0.3218070   3.9407969  -2.0796298
H    0.5840556   3.3090812  -2.7489670
H    1.1196995   4.1024961  -1.5765670
O    2.3352142   4.2431399  -0.1898576
H    2.5098436   3.3615981   0.1391407
H    3.2021846   4.6279284  -0.3169457
O   -1.8994093   5.5475482  -1.7838562
H   -1.0555413   5.1840807  -2.0514929
H   -2.5478807   4.9899040  -2.2132385
O    0.0936673   2.5549444   2.1379038
H   -0.3142632   2.4433281   1.2794250
H    0.9394174   2.1137855   2.0608531
O   -2.9318099  -0.9641321  -2.4224099
H   -2.1899455  -1.2761113  -1.9045706
H   -2.5923168  -0.2038212  -2.8941333
O   -2.2679844   1.8365706   3.2443934
H   -2.4262877   1.7532540   4.1845262
H   -1.3321212   2.0239303   3.1743395
O   -0.9889657   2.2609960  -0.3308725
H   -0.8092748   2.9757666  -0.9413357
H   -1.9380477   2.1446441  -0.3703276
O    0.6651197   1.5428820  -3.5566377
H    0.8294217   0.9882433  -2.7942519
H    1.3186007   1.2672629  -4.1991701
O   -4.6689757  -0.1666465  -0.5490104
H   -5.5478794  -0.5434717  -0.5861912
H   -4.2071408  -0.5615207  -1.2883574
O   -2.0638836   1.3434516  -4.0126888
H   -2.2199864   1.0397688  -4.9067021
H   -1.1120560   1.4184856  -3.9475322
O   -0.9269274  -1.6616627  -0.4652321
H   -0.8130441  -2.5726442  -0.1950569
H   -1.3915314  -1.2514285   0.2639470
O    2.4019847   1.6061876   0.7322439
H    3.1902595   1.1249456   0.9830035
H    1.9743059   1.0456203   0.0851686
O   -3.7268655   2.3986049  -0.5836682
H   -3.9169941   2.8014005  -1.4306972
H   -4.1960868   1.5647714  -0.6037757
O   -3.5235164   3.9057196   1.7111532
H   -3.1216082   3.2975405   2.3311848
H   -3.7661659   3.3603306   0.9631402
O   -3.5082617   3.5701049  -3.0934001
H   -3.0080353   2.8830444  -3.5333691
H   -4.1400630   3.8642962  -3.7492429
O    0.7568204   0.4209763  -1.1005834
H    0.4696719  -0.4804173  -0.9560619
H    0.0163932   0.9570148  -0.8172435
O   -2.4056405  -0.0255251   1.0658228
H   -3.3232209  -0.1368725   0.8178321
H   -2.4386486   0.3890117   1.9277514
O    0.3937492   5.2609138   1.6989683
H    0.3459954   4.3719668   2.0501722
H    1.0760786   5.2179994   1.0293145
O   -1.9469917   5.6581161   0.7798086
H   -1.0455867   5.5465090   1.1364575
H   -1.9485010   5.6287224  -0.1955474
H   -2.5609290   4.9991215   1.1552986
58
   Energy =    -1112.2062686773  kJ/mol
O    0.1920406  -1.3176754   0.7467319
H   -0.5871980  -1.3648045   0.1931821
H    0.2262080  -2.1673304   1.1857878
O   -1.8913301   5.3549353  -1.2047768
H   -2.3343343   6.2025114  -1.2396089
H   -1.6409383   5.2526193  -0.2867972
O   -3.8464872   1.1868420   0.1092748
H   -4.7752876   0.9576496   0.0837409
H   -3.7283399   1.7915035  -0.6230345
O    2.9536945   3.3609043  -2.7126154
H    2.1927140   3.9397393  -2.6712631
H    2.7747805   2.7819111  -3.4532961
O   -2.5494997   2.4253326   2.1641508
H   -3.1517054   2.0333338   1.5320618
H   -3.0338200   2.4241972   2.9895500
O    1.7379608   3.2150005   1.3346614
H    1.1763028   2.4996050   1.6323201
H    1.1286778   3.8961926   1.0507550
O   -2.0492218  -1.0243783  -0.7169072
H   -2.0647664  -0.9754571  -1.6725307
H   -2.6607715  -0.3456687  -0.4319311
O   -0.1501741   1.2777688   1.4376212
H   -0.0511103   0.3266540   1.4752807
H   -0.9795425   1.4504349   1.8828017
O    0.6685543   0.0938620  -2.9186636
H   -0.0695019  -0.4039213  -3.2698560
H    1.0714564   0.4992931  -3.6862225
O   -0.3370902   1.9967123  -1.2460190
H   -0.0119560   1.2591515  -1.7619096
H   -0.2501416   1.7105205  -0.3369616
O    2.3528040  -0.3329429  -0.8098450
H    1.7674399  -0.7057276  -0.1508825
H    1.8585112  -0.3862992  -1.6275729
O   -0.3140771   3.2338660  -5.0667592
H   -0.1792210   3.7296995  -4.2594091
H   -0.4791783   3.9006424  -5.7330940
O    0.2924903   4.2436585  -2.6145388
H   -0.2687113   4.9443247  -2.2829203
H    0.1149681   3.5008263  -2.0378781
O   -0.9645592   4.5922207   1.2798163
H   -1.5455030   3.9057695   1.6071395
H   -0.9020925   5.2178755   2.0012767
O   -1.8213348  -0.8356028  -3.5392719
H   -2.1832135  -0.0356743  -3.9200731
H   -2.1737355  -1.5405246  -4.0821810
O    1.9284942   1.7072208  -4.7998019
H    1.2208014   2.2392152  -5.1631256
H    2.4420487   1.4386524  -5.5613687
O   -2.8675780   2.7428743  -1.8299574
H   -1.9777031   2.4483385  -1.6370259
H   -2.8382263   3.6915238  -1.7072632
O   -2.6137915   1.5731234  -4.3994475
H   -1.8781483   2.0771548  -4.7467696
H   -2.8918800   2.0584982  -3.6229623
O    3.1076824   2.0807224  -0.5073420
H    3.0590806   2.5650946  -1.3530411
H    2.5963236   2.5327981   0.1900283
H    2.8211852   1.1538927  -0.6126593
58
   Energy =    -1112.1900503693  kJ/mol
O    0.0481080  -1.7687806  -3.2230192
H    0.4119934  -2.1139125  -4.0380791
H    0.3037494  -0.8465712  -3.2176691
O    0.0916067  -2.8731227   3.1116710
H   -0.7678138  -2.4949822   2.9265836
H    0.2265073  -3.5149062   2.4147011
O    2.8853824  -0.8807342   0.7881401
H    2.9481801  -0.0326798   0.3491511
H    2.3574700  -1.4179938   0.1977911
O   -2.1409524  -1.5879245   2.1298061
H   -1.6497842  -1.0129457   1.5432872
H   -2.5954929  -0.9919862   2.7248705
O   -1.4407027   2.5917779  -2.7302714
H   -1.6261865   3.1149170  -3.5098690
H   -1.4755860   3.2178524  -2.0073155
O    0.3346631   1.2671745   3.3670550
H   -0.6108551   1.1196499   3.3761654
H    0.4874762   1.7959004   2.5841448
O   -0.7068703  -0.1428566   0.2880176
H   -1.3353353   0.0169744  -0.4157842
H   -0.1298112  -0.8244977  -0.0558129
O    0.8941524  -2.1647425  -0.6084746
H    0.6396782  -3.0152148  -0.2509960
H    0.7671665  -2.2536966  -1.5528332
O   -1.6182669   3.8317960  -0.2448384
H   -1.7155051   4.7602239  -0.0340835
H   -2.3882010   3.4158952   0.1425622
O    2.5977033   1.4566478  -0.8027053
H    2.0254728   1.9936918  -0.2549943
H    3.3504129   2.0183931  -0.9863401
O   -2.7356118   0.5328124  -1.4174176
H   -2.9256788  -0.2940656  -1.8601349
H   -2.4323905   1.1140772  -2.1145828
O   -0.0698222  -4.3533466   0.7029828
H   -1.0023696  -4.2682685   0.5055790
H    0.1112822  -5.2882144   0.6077221
O    0.5327842   2.2268981   0.7483065
H    0.0861382   1.4121662   0.5190238
H   -0.0748323   2.9167184   0.4822211
O   -2.5626919   1.0197371   3.1463518
H   -2.9337041   1.4365276   2.3688642
H   -3.0400808   1.4095560   3.8784667
O    0.7904074   0.7838595  -2.9411384
H    1.4567200   0.9857177  -2.2845319
H    0.1381497   1.4771102  -2.8420702
O   -2.5720431  -2.0581595  -2.3671016
H   -3.1287332  -2.5147190  -2.9975782
H   -1.7074486  -2.0432468  -2.7771079
O   -3.5702109   2.0797769   0.6649971
H   -3.4767822   1.4279208  -0.0294134
H   -4.5040071   2.2890673   0.6735652
O   -2.5650511  -3.5729496   0.1630217
H   -2.5856008  -3.0752485  -0.6541213
H   -2.7087177  -2.9184487   0.8462784
O    1.6710337  -0.8980559   3.0294584
H    1.1702515  -0.0730871   3.1737814
H    1.0897872  -1.6799005   3.0847504
H    2.1551174  -0.8753689   2.1825027
58
   Energy =    -1112.1469821723  kJ/mol
O   -1.0303068  -2.6877865  -1.0625046
H   -1.4404147  -1.8240646  -1.0219172
H   -1.7534641  -3.3027115  -0.9410059
O    1.1290800  -2.7339486   0.8378156
H    0.3762463  -2.7737407   0.2483163
H    1.1426814  -1.8290143   1.1488785
O    1.9860440  -0.0624890   1.2088243
H    1.7529331   0.8154638   1.5100045
H    2.9077101  -0.1609846   1.4469032
O    3.6427039  -3.2287145   0.1061596
H    2.7185058  -3.1695960   0.3474354
H    3.9078254  -4.1050485   0.3847285
O    4.9832205   0.8224836  -1.0000142
H    4.9498388   0.2317407  -0.2478442
H    4.3883668   1.5363288  -0.7710482
O    2.9324468   0.7922167  -4.6923967
H    2.6394888   1.5379784  -4.1690742
H    2.1294706   0.3150355  -4.9006722
O    1.9032629   2.4124886  -2.7096593
H    2.4898270   2.9311698  -2.1594196
H    1.7467790   1.6133798  -2.2068780
O    1.1606161   2.6285645   1.3260735
H    1.0130892   3.1616995   2.1070050
H    0.3263925   2.6530157   0.8577526
O    3.7143145  -2.7896792  -2.6727161
H    3.7832246  -3.0005406  -1.7417810
H    2.7738991  -2.7912152  -2.8501076
O    0.4063002  -0.5518862  -5.0580412
H    0.2021769  -0.7865143  -5.9631018
H   -0.3324001  -0.0118932  -4.7777188
O   -1.2183476   2.5753081  -0.0598812
H   -1.9050111   3.1278352   0.3130239
H   -1.0739876   2.9308294  -0.9365887
O    4.6258767  -0.9115194   1.1863527
H    4.4354141  -1.8046189   0.9000863
H    5.3093984  -1.0124280   1.8485209
O    1.2804875   0.0954886  -1.3979314
H    1.4088314  -0.7311835  -1.8626811
H    1.6649766  -0.0526513  -0.5341756
O   -0.7224508   3.3324245  -2.5500207
H   -1.1564390   2.7271932  -3.1510204
H    0.2118914   3.1731405  -2.6822495
O    1.0343252  -2.1784156  -2.9062059
H    0.7021844  -1.8268081  -3.7319818
H    0.2698308  -2.5761017  -2.4899784
O   -1.4140843   0.0202662  -1.3011967
H   -1.7474906   0.7040246  -0.7205368
H   -0.4631568   0.1241453  -1.2729587
O    3.3303334   3.0714661  -0.3886123
H    3.8367172   3.8454651  -0.1429455
H    2.6174472   3.0388149   0.2490227
O   -1.6591930   0.8997398  -3.8842343
H   -2.5380837   0.8330807  -4.2570065
H   -1.7408067   0.5227348  -3.0084160
O    4.5551301  -0.4534537  -3.1800472
H    4.2490975  -1.3613979  -2.9952041
H    3.9368321   0.0155318  -3.7716093
H    4.7035169   0.0455663  -2.3547315
58
   Energy =    -1111.5757903306  kJ/mol
O   -1.0939021   2.4552264   2.9303141
H   -0.5511950   2.3857289   2.1451451
H   -1.0596127   1.5834568   3.3236248
O   -1.5945116   1.0302187  -0.8002337
H   -0.9602243   1.6113348  -0.3809069
H   -2.3963797   1.5497164  -0.8548309
O   -3.2576536   3.3430740  -0.6992088
H   -4.1694529   3.4258867  -0.9778042
H   -3.2672064   3.5822769   0.2273665
O   -1.2627971   6.0594437   2.2908528
H   -2.0498917   5.5155698   2.2677349
H   -1.5873303   6.9442303   2.4572320
O    2.9846578   4.7984285   0.8695526
H    3.3052844   4.2388948   0.1624657
H    2.1485769   5.1355774   0.5483818
O    2.4676860   1.1072164   0.2486881
H    2.2518908   0.3049038  -0.2262626
H    3.0430230   1.5898416  -0.3445332
O   -0.0652826  -0.1052319   3.1709255
H   -0.3297736  -0.5556712   2.3690525
H   -0.0589684  -0.7897344   3.8397062
O    1.1904328   3.0757656  -2.7773110
H    0.8659444   2.1858876  -2.9139700
H    0.4053593   3.5923033  -2.5964807
O   -3.0997800   3.9567626   2.0326044
H   -2.5329977   3.2932045   2.4254144
H   -3.9077895   3.9152117   2.5437262
O    2.5566230   1.1807573   2.9530572
H    2.7217836   1.0086239   2.0262653
H    1.7043096   0.7802273   3.1233180
O    0.0289929   0.4626792  -2.9243589
H   -0.3316852   0.1425453  -3.7509646
H   -0.7363621   0.6049882  -2.3677342
O    0.3141309   5.1691752   0.1684197
H   -0.2343585   5.6166119   0.8124780
H   -0.1393954   5.2986602  -0.6642860
O    0.1855644   2.4648058   0.5931469
H    0.3338536   3.3858285   0.3796553
H    1.0349835   2.0464903   0.4540405
O    1.4907402  -1.0626117  -0.9889123
H    1.0797693  -0.7169507  -1.7810441
H    0.7571676  -1.3176955  -0.4297569
O    0.3675307   4.4923157   4.0900335
H   -0.1961650   3.7520170   3.8663012
H   -0.0172716   5.2356853   3.6261585
O   -1.1806434   4.6911295  -2.1201045
H   -1.9536092   4.2763368  -1.7375838
H   -1.5250914   5.2301961  -2.8318728
O    3.4744773   3.1246268  -1.3247115
H    2.7247848   3.1899365  -1.9159366
H    4.2363390   3.2628564  -1.8871265
O   -0.8964239  -1.1557912   0.7030067
H   -1.4891642  -1.9068688   0.6831886
H   -1.3587862  -0.4723878   0.2182055
O    2.6098717   3.7122501   3.1471178
H    1.7854658   4.0493009   3.5457872
H    2.6031992   2.7382001   3.0890846
H    2.7737635   4.1182403   2.2750530
58
   Energy =    -1111.5046269747  kJ/mol
O   -3.8014668   1.1612095   0.3166630
H   -4.7177021   1.2853300   0.0697656
H   -3.5681926   1.9630407   0.7841041
O   -1.8885106   1.0057607  -1.6651249
H   -2.2299836   0.5152978  -2.4125830
H   -2.6214130   1.0486296  -1.0512295
O    0.3982391   0.2259948  -0.1592531
H   -0.3674071   0.2691851  -0.7317666
H    1.0706901   0.7277091  -0.6196265
O   -0.3983953   3.3505927  -1.9553664
H   -1.0020399   2.6080064  -1.9498814
H   -0.6253334   3.8384408  -2.7467920
O    2.7161015   2.9217486   1.3600697
H    2.7938309   2.0980669   1.8410663
H    2.5661455   2.6565890   0.4528460
O    0.0282603   4.0464347   4.3942448
H    0.3699002   3.1738066   4.5882901
H   -0.9227849   3.9421990   4.4165884
O    0.7767374   1.4350485   4.3419723
H    1.6627798   1.1280929   4.1507698
H    0.4112268   0.7669960   4.9215921
O    1.4440964  -1.4268617   1.8942218
H    0.7118478  -1.7325635   2.4292075
H    1.0379214  -1.1229387   1.0827392
O   -0.8478407   4.9357345   0.4013154
H   -0.6618059   4.4705482  -0.4140643
H   -1.5920380   4.4681042   0.7799229
O   -2.8001353   3.4716262   4.3863551
H   -2.9884532   2.5977382   4.7279798
H   -3.3112818   4.0611497   4.9404693
O   -0.8854384  -2.2173537   3.4416958
H   -1.6751142  -1.8479341   3.0469901
H   -1.0599559  -3.1568948   3.4932473
O    2.0402767   2.1699807  -1.3090321
H    2.7222350   2.1364070  -1.9795967
H    1.3479088   2.7043749  -1.6974917
O   -0.6782158   1.3262509   2.1048660
H   -0.0877572   1.3441577   2.8577864
H   -0.1363931   1.0092357   1.3825220
O   -0.6072049  -0.4255253   5.6884095
H   -1.4882529  -0.0525491   5.7106470
H   -0.6734616  -1.1614181   5.0801965
O   -2.5727846   3.1576073   1.6348213
H   -1.8237842   2.6052087   1.8577685
H   -2.9173274   3.4470074   2.4794449
O   -2.7237902  -0.3287895   2.6040780
H   -1.9799892   0.2352632   2.3932325
H   -3.3358111  -0.1995638   1.8797973
O    2.9334856   0.5762936   2.8783092
H    3.8276518   0.2954311   3.0717889
H    2.5035919  -0.2085131   2.5390142
O   -3.1874621   0.7971264   5.0451990
H   -3.9738410   0.5071966   5.5071517
H   -3.2287301   0.3524421   4.1987924
O    1.0058881   4.6520966   2.1362917
H    1.6494296   3.9761520   1.8514428
H    0.3088344   4.7826970   1.4660341
H    0.6238337   4.4331804   3.0070934
58
   Energy =    -1111.4896883821  kJ/mol
O   -2.0807365   4.3077842   1.2917221
H   -2.5920187   3.5235835   1.0930488
H   -2.6369379   5.0342884   1.0112175
O    3.0737864   1.2068952  -0.0390237
H    3.1006934   2.0777898   0.3567918
H    2.2514086   1.1909696  -0.5281989
O    2.2806901   0.3068256   3.9523377
H    1.5697063  -0.0993447   4.4476950
H    1.9928707   1.2092206   3.8156096
O    0.4549165   1.2171785  -0.9050381
H    0.1503969   0.5363938  -1.5047474
H    0.1205698   0.9499946  -0.0490730
O   -4.0815163   0.6082189   3.4430045
H   -3.4615831   0.8681345   4.1241637
H   -3.8461103   1.1453051   2.6867151
O   -0.7265376  -1.3426889  -1.2273967
H   -0.7846193  -1.9887892  -1.9309820
H   -1.6296893  -1.2268387  -0.9328681
O   -0.4808094   0.8663119   1.6313713
H    0.0717308   1.4224734   2.1802200
H   -0.5298142   0.0356467   2.1040712
O    1.0758575   2.6054570   3.0664408
H    1.5995996   3.1201491   2.4527328
H    0.4787374   3.2396161   3.4628510
O   -3.5784382  -1.7336791   2.3291497
H   -3.8834448  -0.9758152   2.8276119
H   -4.1674913  -2.4427721   2.5861613
O   -0.1534891  -0.4705998   5.2866855
H   -0.0763724  -0.8147604   6.1763246
H   -0.7291171   0.2891112   5.3723751
O   -2.9556041   1.7835003   1.1510471
H   -3.2898889   1.2436006   0.4350769
H   -2.0804872   1.4371178   1.3243697
O    2.4544537   3.7536903   1.0240239
H    3.0505492   4.5021496   1.0058522
H    1.7411070   4.0007503   0.4358495
O    0.9855572  -2.2562065   0.8914592
H    0.3497170  -2.2609299   1.6066769
H    0.4903687  -1.9493293   0.1322057
O   -3.2956830  -0.7436395  -0.2404998
H   -4.0291636  -0.9760695  -0.8095638
H   -3.4834362  -1.1874971   0.5862955
O   -2.0200030   1.6522344   5.2196795
H   -2.4130207   1.9392540   6.0436989
H   -1.7611510   2.4630054   4.7820756
O   -1.2062476   4.0042154   3.9006226
H   -1.2615826   4.8379024   4.3672651
H   -1.5938285   4.1825517   3.0439847
O   -0.8644551  -1.5648131   2.8314942
H   -1.7956141  -1.7735505   2.7592244
H   -0.7167915  -1.4483589   3.7698359
O    0.2647503   3.9992356  -0.4590455
H    0.1685637   3.1210020  -0.8268840
H   -0.5214369   4.1243355   0.0720956
O    2.8332761  -0.6644125   1.6391381
H    2.1425367  -1.2861380   1.3416116
H    2.9624124   0.0569000   0.9947642
H    2.6359755  -0.3143237   2.5283490
58
   Energy =    -1111.2902974107  kJ/mol
O   -1.9462614   3.0449281   1.9888470
H   -2.4561259   2.2378450   2.0559754
H   -1.5866631   3.1752270   2.8660942
O    3.1442467   1.0348001  -0.3161625
H    3.1201194   1.8968693   0.0986941
H    2.2485404   0.8897510  -0.6203372
O    3.1343147  -0.0515854   3.6798711
H    2.6022700  -0.6275292   4.2285682
H    2.6154396   0.7483549   3.5979234
O    0.4373098   0.6745268  -0.7717663
H    0.0730075   1.5273121  -1.0081816
H    0.1765960   0.5466929   0.1401208
O   -3.4366549  -1.1982072   3.9598569
H   -3.2120346  -2.0557247   3.5992176
H   -4.2128428  -1.3592338   4.4960044
O   -0.0026518  -1.9537672  -1.2226007
H    0.1277047  -1.0193155  -1.3827835
H   -0.0180157  -2.3468956  -2.0949913
O   -0.2453039   0.1506598   1.7891883
H    0.2660620   0.7610014   2.3200736
H   -1.1557637   0.3988128   1.9483558
O    1.3561622   1.9647554   3.0525572
H    1.6729804   2.6026066   2.4133206
H    0.8300964   2.4792620   3.6644305
O   -2.4449939  -3.3343324   2.5703879
H   -2.7433661  -4.2436308   2.5716699
H   -2.5300820  -3.0551723   1.6589709
O    1.0938057  -1.4012506   5.1120519
H    1.2937098  -1.9541189   5.8671852
H    0.7984863  -2.0131840   4.4381267
O   -3.1598624   0.4155053   1.7707877
H   -3.9674026   0.6316102   1.3049244
H   -3.4509604  -0.0659644   2.5449325
O    2.1646218   3.4529040   0.8666575
H    2.5906306   4.3098109   0.8578090
H    1.3369049   3.5916883   0.4067935
O    1.9644123  -2.7672778   0.7061760
H    1.3465383  -2.8259378   1.4346277
H    1.4229292  -2.5425710  -0.0502328
O   -2.4334351  -2.0260026   0.2732146
H   -1.6375911  -2.0381937  -0.2581373
H   -2.5193039  -1.1157342   0.5558615
O   -1.1410541   0.3498166   4.7531973
H   -0.4256224  -0.2159858   5.0428117
H   -1.9023848  -0.2285119   4.7112108
O   -0.7357936   2.9834000   4.5590323
H   -0.8437025   3.5790073   5.3002873
H   -1.0013039   2.1285353   4.8975022
O    0.1817748  -2.3969456   2.7959853
H   -0.6366239  -2.8928338   2.7829593
H   -0.0582603  -1.5292264   2.4714890
O   -0.3671109   3.3430609  -0.1966221
H   -0.7740858   4.0378178  -0.7138605
H   -0.9308961   3.2542039   0.5715588
O    3.5603251  -0.8783088   1.3072285
H    3.4129887  -0.5852248   2.2262385
H    2.9758823  -1.6244369   1.0750536
H    3.4580954  -0.1389837   0.6786324
58
   Energy =    -1111.2476898685  kJ/mol
O   -3.2682812  -2.4257841   3.2601367
H   -2.9490233  -1.9498931   2.4936816
H   -4.2099132  -2.2554653   3.2732491
O   -4.6552402  -2.7135944  -1.5261383
H   -4.1396738  -3.3538189  -1.0360821
H   -5.3088640  -3.2364352  -1.9901045
O   -4.9524537  -0.5968370   0.2769634
H   -4.0405295  -0.8101134   0.4738357
H   -5.2144119  -1.2442449  -0.3773242
O   -4.0755019   0.9684834   4.1040545
H   -4.7438281   0.3680211   3.7744539
H   -4.5631690   1.6109803   4.6190592
O    0.2302436   1.4314011   2.3750059
H   -0.6771768   1.7057747   2.2440150
H    0.5619173   1.2698612   1.4919721
O    1.5395901  -1.8110228  -0.0845748
H    2.4397485  -2.0413949  -0.3136922
H    1.5012764  -0.8604710  -0.1886637
O   -1.7888612  -4.4677120   2.3056001
H   -1.6190941  -5.2864789   2.7710582
H   -2.4173327  -4.0034473   2.8581697
O   -1.6622769   0.8247626  -1.3420372
H   -2.4128582   1.3756529  -1.1206802
H   -2.0170791   0.1628930  -1.9352449
O   -5.6749180  -0.9629721   2.8730873
H   -6.5981110  -1.1356029   3.0568383
H   -5.6381942  -0.8384729   1.9249299
O    0.5297569  -2.7660388   2.4208006
H   -0.2385108  -3.3194551   2.2817093
H    0.8229369  -2.5365487   1.5391935
O   -2.6205947  -1.3809320  -2.8702267
H   -2.6709606  -1.4464007  -3.8236565
H   -3.4063000  -1.8286977  -2.5571384
O   -2.4830662   1.5641262   1.8971643
H   -3.0239375   1.9853343   1.2294120
H   -3.0536534   1.5000502   2.6627854
O   -2.4274690  -1.0556753   1.0621473
H   -2.1480829  -0.1488288   1.1863412
H   -1.8414870  -1.3969330   0.3868551
O   -1.0074175  -2.4016315  -0.8879744
H   -1.2581842  -2.0882882  -1.7567571
H   -0.0524651  -2.3399998  -0.8770834
O   -2.0121966  -0.7964451   5.0808761
H   -2.5572203  -0.0149622   4.9909599
H   -2.4856801  -1.4757024   4.6010072
O   -4.0961356   1.9517540  -0.3612667
H   -4.6276823   1.1600511  -0.2805455
H   -4.6899711   2.6023449  -0.7353550
O    0.8480839   0.8597851  -0.3206925
H    1.3704135   1.5240201  -0.7699306
H   -0.0036917   0.8895262  -0.7559453
O   -2.9062232  -4.3515779  -0.3571545
H   -2.8161619  -4.5801569   0.5677735
H   -2.0945651  -3.8917821  -0.5708140
O    0.1900189  -0.6572441   3.8249284
H    0.3108151  -1.4634285   3.2885883
H    0.2234711   0.1453947   3.2709993
H   -0.6361092  -0.6964337   4.3427722
58
   Energy =    -1111.2139644556  kJ/mol
O   -1.6256930  -4.5443254  -0.8776451
H   -1.5129955  -3.9560068  -1.6239907
H   -2.0828643  -5.3039987  -1.2378424
O   -1.8545063   1.4186031   1.7539348
H   -2.4893773   0.8260758   1.3518136
H   -1.3057317   1.7116551   1.0267359
O   -1.0362092  -2.2273594   3.7287175
H   -1.6109072  -2.5092442   3.0173004
H   -0.3118156  -2.8525709   3.7140290
O   -0.2143363   2.1043952  -0.4835942
H   -0.2502066   3.0140320  -0.7787643
H    0.7085025   1.9547087  -0.2791102
O    2.9322522  -4.7306952  -0.8304342
H    2.4624353  -4.1422559  -1.4210800
H    3.2525017  -5.4330369  -1.3961263
O    2.0190004   0.5227260   2.9342523
H    2.3346559  -0.3726362   2.8136733
H    2.1196500   0.9304709   2.0743308
O    0.2627050  -1.7766115   0.3670474
H    0.9908274  -1.7797933   0.9880780
H   -0.4495006  -2.2173222   0.8300685
O   -2.1423379  -2.7744622   1.2360457
H   -2.7658613  -2.1189841   0.9239269
H   -2.2484670  -3.5117964   0.6352743
O    4.4523030  -2.7845112   0.3886575
H    5.3732806  -2.9597033   0.5809053
H    4.1408556  -3.5814598  -0.0399736
O    0.6339054  -5.2673030   0.8460625
H    1.4284477  -5.1906484   0.3181632
H   -0.0746118  -5.0261407   0.2496604
O    1.5049937  -2.7130999  -1.8536174
H    0.9847171  -2.5102678  -1.0764284
H    0.8655032  -2.7645975  -2.5637238
O   -3.3841614  -0.4752725   0.2707698
H   -4.2748530  -0.2964771  -0.0301485
H   -2.8416303  -0.3723211  -0.5108390
O    2.4030695  -2.0458778   2.1052853
H    3.1913438  -2.3289170   1.6422911
H    2.1500536  -2.8029057   2.6332465
O    2.3317895   1.4218195   0.2622774
H    3.0208809   2.0792124   0.1682626
H    2.6485297   0.6691519  -0.2367400
O    1.0066353  -4.1013120   3.2510329
H    1.1825866  -4.7700515   3.9126068
H    0.8067352  -4.5963075   2.4567593
O   -1.1064581  -2.5945521  -2.9032703
H   -1.2451651  -1.7040660  -2.5813293
H   -1.4934758  -2.5962624  -3.7785221
O    3.3154436  -0.6303632  -1.1458687
H    2.6947931  -1.1871462  -1.6155887
H    3.8623593  -1.2425688  -0.6539959
O   -1.2229480  -0.3234873  -1.3665191
H   -0.9736720   0.5918843  -1.4922469
H   -0.6168762  -0.6479377  -0.7007412
O   -0.4243691   0.2480656   3.5150486
H   -0.6516407  -0.6976302   3.5937418
H    0.5230962   0.3695874   3.3157306
H   -0.9859143   0.6937363   2.8530590
58
   Energy =    -1110.6294922934  kJ/mol
O   -0.9017372   2.2776413  -3.8127899
H   -0.1800008   1.6557886  -3.7219771
H   -1.0548213   2.3314878  -4.7559321
O    1.2660638   0.5319182  -3.2237375
H    1.0669633   0.1434918  -2.3720714
H    1.3686426  -0.2168274  -3.8108566
O    1.0121538   0.0133982  -0.6339120
H    1.8690663  -0.1353796  -0.2346409
H    0.4045913  -0.4905581  -0.0928509
O    3.5624570   1.8541930  -2.2982049
H    4.2567963   1.9587038  -2.9484523
H    2.8525449   1.4219576  -2.7725979
O    2.6628343   2.0895380   2.1840172
H    3.0361958   1.5035394   1.5259456
H    1.8790558   1.6353738   2.4926875
O    0.0055493   5.3436743   1.7640732
H   -0.4921375   5.6182498   0.9941593
H   -0.5019762   4.6208694   2.1326138
O   -1.2044044   2.8889675   2.2584479
H   -0.9978421   2.6853721   1.3464544
H   -2.1538181   2.7847380   2.3184570
O   -0.7830194  -0.9487899   1.1004620
H   -0.5325005  -0.4582687   1.8830733
H   -1.6762897  -0.6612315   0.9127663
O    2.7177252   4.4095293  -1.2965810
H    3.0497962   3.5747720  -1.6263692
H    1.8720907   4.5197770  -1.7308608
O   -1.5856180   5.8110709  -0.5307063
H   -2.3753335   5.2799681  -0.4300565
H   -1.9107530   6.6993823  -0.6757627
O   -3.4344016   0.0789204   0.3965136
H   -4.0737767  -0.6155701   0.2392438
H   -3.3086346   0.4876422  -0.4596291
O    3.6529939   0.4151900   0.0968053
H    4.4174596  -0.1329498   0.2728342
H    3.8714537   0.8793260  -0.7110958
O   -0.3730713   2.3201669  -0.2822977
H   -0.0232007   3.0233351  -0.8291031
H    0.2691044   1.6147344  -0.3586299
O   -3.9222734   2.3774770   1.8855170
H   -4.6325986   2.3511924   2.5262966
H   -3.9347749   1.5117614   1.4778020
O    0.0888148   4.3131271  -2.0825796
H   -0.3367714   3.9005668  -2.8339261
H   -0.5461256   4.9580176  -1.7714235
O   -2.6774336   1.7666052  -1.5699117
H   -1.8173059   1.9187338  -1.1789022
H   -2.5105692   1.7344251  -2.5117036
O    0.3054421   0.8300011   3.0844219
H    0.3449998   0.6142183   4.0159391
H   -0.3062241   1.5642846   3.0339897
O   -3.6671683   4.1417825  -0.3902753
H   -3.4647385   3.3913546  -0.9486044
H   -3.8999414   3.7566025   0.4542982
O    2.3066940   4.4267751   1.2229249
H    2.4766350   4.4326232   0.2620548
H    1.4226659   4.7849691   1.4287818
H    2.4235053   3.5336191   1.5981758
58
   Energy =    -1110.4931005889  kJ/mol
O   -3.1910210   0.5710965  -1.8053352
H   -3.9981653   0.4523140  -2.3055952
H   -3.4856422   0.7313438  -0.9090259
O   -1.2743720  -1.4865590  -1.7621602
H   -1.4339544  -2.1964739  -2.3837756
H   -2.0712164  -0.9574364  -1.7924834
O    2.9580114   0.3548974  -0.6484512
H    3.1777105   1.2732008  -0.4925593
H    2.2375869   0.3840334  -1.2777292
O   -1.7475031  -0.0808184   2.0071791
H   -1.1207045   0.5302572   1.6204474
H   -1.6369905   0.0277320   2.9515599
O   -0.8830399   5.6440170   0.5490353
H   -1.6067778   5.0348922   0.6940238
H   -1.3045116   6.4526203   0.2585641
O   -0.7217503   0.8487762   4.3773548
H   -0.8781181   0.6228238   5.2940586
H   -0.9401033   1.7786947   4.3188339
O   -0.2430251   1.6905981   0.6586226
H    0.5124855   2.1268487   1.0519933
H    0.0708756   1.3891783  -0.1937059
O    0.4914804   0.6414130  -1.8123654
H    0.1226389   1.2518902  -2.4504288
H   -0.0093089  -0.1649075  -1.9344662
O    0.5585947   5.2580317   2.8873428
H    0.0951690   5.6184397   2.1315691
H    0.9395896   6.0210934   3.3214292
O    3.0181767   3.1936329  -0.4824823
H    2.2478866   3.5393011  -0.9330575
H    3.7536692   3.6748652  -0.8610554
O   -2.2565569   3.4157660   1.1662398
H   -1.5976833   2.8006959   0.8446410
H   -3.0903248   2.9648768   1.0344021
O   -0.1724344  -2.0549049   0.8605729
H   -0.8135690  -1.5570619   1.3674753
H   -0.4828663  -1.9961353  -0.0427706
O    1.9019102   0.5745571   3.3734530
H    2.0101752   1.4619914   3.0319998
H    1.0393795   0.5805439   3.7880085
O   -1.3945950   3.3849367   3.8764584
H   -0.7094592   4.0500606   3.8128154
H   -1.8243253   3.4005605   3.0215087
O    0.6424586   4.1584867  -1.4241106
H   -0.0539520   3.6528938  -1.8427266
H    0.1881919   4.7144331  -0.7913258
O   -1.3050279   2.4839072  -2.8560492
H   -1.6052216   2.8225083  -3.6993074
H   -2.0494913   1.9861681  -2.5185861
O    1.8007617   2.9538874   1.9575467
H    2.4311437   3.1957578   1.2793369
H    1.5102515   3.7889035   2.3238842
O   -3.8607591   1.0594904   0.8016927
H   -3.2489785   0.5699394   1.3511611
H   -4.7257084   0.8224720   1.1356632
O    2.0944767  -0.9565638   1.3654564
H    2.0229414  -0.3866549   2.1542986
H    1.2419234  -1.3835826   1.1581077
H    2.4377491  -0.4596324   0.5990304
58
   Energy =    -1110.4285741286  kJ/mol
O    4.4167840   0.5335094  -1.9025471
H    4.3284593  -0.4192152  -1.9216743
H    4.9964752   0.7058918  -1.1608640
O    3.4068874   2.0849783   1.0854984
H    4.3403129   2.0102368   0.8880600
H    3.3371097   1.8452561   2.0093574
O    0.8938954  -0.4727031   3.6615934
H    0.5362725  -0.8226709   4.4773628
H    1.0066242  -1.2397116   3.1004861
O    0.5862529   0.7534176  -3.4562653
H    0.7540738  -0.1265170  -3.1195123
H   -0.2282552   1.0216172  -3.0314161
O    3.3479621   0.7735131   3.6066496
H    2.5052528   0.3331522   3.7151596
H    3.4943262   1.2202585   4.4402246
O    1.8427825   3.5825004  -0.6838250
H    2.3240002   3.2504558   0.0738207
H    0.9213684   3.4717421  -0.4502016
O    5.3674090  -0.7375557   2.3950878
H    5.9651327  -1.1225252   3.0356939
H    4.6986316  -0.3014545   2.9227277
O    1.7236700   0.1318307   0.1990043
H    1.7407081  -0.2176191  -0.6917515
H    2.4675215   0.7328497   0.2352300
O    4.0114036  -2.2175649  -1.7980109
H    4.5501361  -2.8241966  -2.3055702
H    4.1186794  -2.5028054  -0.8908278
O   -0.8781894   3.1181095   0.0143149
H   -1.3589419   3.8811981   0.3343527
H   -0.8662154   2.5136240   0.7561404
O    5.9344877   1.1395710   0.4312366
H    5.9875101   0.4543624   1.0972164
H    6.8231066   1.4906512   0.3769197
O   -1.7416010   1.3881525  -2.0044592
H   -2.4895695   1.6925668  -2.5180021
H   -1.5709535   2.0976459  -1.3853068
O   -0.5032948   0.9266728   1.5119391
H   -0.3199109   0.6902715   2.4209694
H    0.2834291   0.6667404   1.0330319
O   -2.0749873  -0.7877703  -0.1004522
H   -1.7123053  -0.2503128   0.6034317
H   -2.1004136  -0.2046252  -0.8588364
O    4.1406902  -2.8389711   0.8030817
H    4.5955716  -2.1787707   1.3256423
H    3.2492404  -2.8479909   1.1510575
O    1.3801586  -1.4382566  -1.9845041
H    0.7894502  -2.0708120  -1.5761067
H    2.2041955  -1.9132086  -2.0904998
O    1.5161267  -2.1436306   1.6580029
H    0.8170190  -2.6102910   1.2004795
H    1.6767552  -1.3670335   1.1223289
O   -0.3593005  -2.8189774  -0.3156496
H   -1.0626409  -2.1722634  -0.2615711
H   -0.8079337  -3.6482306  -0.4797189
O    2.5331017   2.1291530  -2.6512411
H    2.2642098   2.7088359  -1.9137788
H    3.2656212   1.5397944  -2.3899802
H    1.7753143   1.6209286  -2.9971482
58
   Energy =    -1110.2327080438  kJ/mol
O   -3.2408535  -4.1301135  -0.5264849
H   -2.8666831  -4.6700898   0.1694127
H   -2.8705282  -3.2598607  -0.3802985
O   -5.3323692   0.5630556   1.4684549
H   -5.4872612  -0.2465282   1.9546995
H   -5.9750095   1.1798200   1.8184071
O   -5.7677846  -3.2592283  -0.1140533
H   -6.4667258  -3.8350696  -0.4234708
H   -4.9625129  -3.7493988  -0.2787393
O   -5.4815894  -2.0769001   2.3561149
H   -5.7057843  -2.5691021   1.5666055
H   -6.0761673  -2.4140066   3.0259563
O   -2.5715438   1.3034650   1.5190509
H   -2.3327176   1.4232885   0.6001083
H   -3.5097480   1.1156252   1.5006003
O   -0.0606216  -0.5071027  -0.9780082
H    0.3385331  -0.7653884  -1.8085593
H   -0.3638455   0.3884814  -1.1257769
O    0.7888837  -1.2730189   1.5135094
H    0.8010659  -2.2199587   1.3756403
H    0.6953825  -0.9039049   0.6355210
O   -3.1383726   0.3031435  -2.9506891
H   -2.7089189  -0.4728855  -3.3101327
H   -3.8994501  -0.0391304  -2.4822227
O   -2.8116398  -2.6292507   3.2045024
H   -2.4787937  -3.3727317   2.7022070
H   -3.6903371  -2.4787031   2.8565401
O    0.6682485  -4.0253441   0.8351384
H    0.6589638  -4.0483089  -0.1215421
H    1.4587291  -4.5064954   1.0790344
O   -1.8313901  -2.0245035  -4.1580144
H   -2.0148445  -2.8876566  -3.7876599
H   -2.1584316  -2.0742787  -5.0560220
O   -4.8671879  -0.6905073  -0.9875143
H   -5.2028732  -0.1133922  -0.3018724
H   -5.3597650  -1.5038009  -0.8790134
O   -2.4081684  -1.6807009  -0.0606136
H   -3.1185140  -1.1534729  -0.4257041
H   -1.6167386  -1.3359786  -0.4737195
O    0.7846259  -1.7045713  -3.3379946
H   -0.0196991  -1.7534901  -3.8542499
H    1.4621473  -1.4681848  -3.9711908
O   -1.7817323  -4.8370887   1.7192499
H   -0.8809021  -4.6420766   1.4617104
H   -1.7155397  -5.6417198   2.2330967
O   -2.0053603  -4.4915654  -2.8962288
H   -2.2524700  -5.2997550  -3.3452474
H   -2.5305635  -4.4913369  -2.0962208
O   -1.6980134   1.6784449  -1.1527834
H   -1.5879897   2.5992335  -1.3892034
H   -2.2382402   1.3137125  -1.8534805
O    0.6303801  -4.1398151  -1.8296213
H   -0.2144705  -4.3957725  -2.1991677
H    0.8718217  -3.3475137  -2.3090122
O   -1.3318276  -0.5909367   2.7258389
H   -0.5060295  -0.8480285   2.2740126
H   -1.8051348   0.1041884   2.2308974
H   -1.9043734  -1.3648337   2.8854021
58
   Energy =    -1109.9655907120  kJ/mol
O    2.1158534  -2.0264393  -1.2888427
H    1.3669923  -1.5419044  -1.6356629
H    2.8430532  -1.4056623  -1.3296797
O   -1.8974546   1.8425031   3.2416997
H   -2.5021636   1.4865375   2.5909564
H   -1.5233805   2.6175003   2.8230123
O   -2.4611727   3.1058298  -0.6558783
H   -2.9835732   3.8255343  -1.0093953
H   -1.9279683   3.5099299   0.0284078
O    3.9771911  -0.9954830   2.0463570
H    4.2879881  -0.6634715   1.2043208
H    3.5025718  -0.2602887   2.4337549
O   -3.3922375   1.0063244   0.8668511
H   -3.3203638   1.7657766   0.2889948
H   -4.3249920   0.7922679   0.8668754
O   -0.0532239  -1.9870286   2.3106950
H    0.0091918  -1.3046181   2.9787305
H   -0.5896073  -1.5983166   1.6200091
O   -0.1774881   2.0711603  -2.0935952
H    0.4022482   2.8317117  -2.1299095
H   -0.9956655   2.4102223  -1.7310018
O    0.7173992   1.3383060   0.7718521
H    1.2757643   1.4523310   0.0030361
H    0.0662900   0.6910822   0.5016495
O    3.0272413   2.1287371  -0.5684915
H    3.3326983   2.5920223   0.2111970
H    2.8092530   2.8229578  -1.1900942
O   -1.1936514  -0.5237506   0.2493260
H   -1.1299550  -0.7524505  -0.6777610
H   -2.0643440  -0.1375192   0.3419055
O   -0.1499014  -0.6461005  -2.3128574
H   -0.4060576  -0.9896560  -3.1685472
H   -0.0966808   0.3008376  -2.4406353
O    3.4264056   3.3755897   1.9307823
H    3.0714390   2.6737547   2.4760139
H    4.2586840   3.6033446   2.3446561
O    0.0438280   0.1828961   4.1128595
H   -0.6630897   0.7678561   3.8409396
H   -0.1741513  -0.0541490   5.0140509
O    2.3502702   1.1048265   2.8688002
H    1.7114617   1.0453721   2.1587015
H    1.8463786   0.9194157   3.6609916
O    1.7210679   4.2829904  -1.7594506
H    1.6310910   4.7706509  -0.9409503
H    1.9471167   4.9468326  -2.4106547
O    4.2800960  -0.2740712  -0.7413498
H    5.1066332  -0.3312084  -1.2203309
H    4.0010719   0.6346572  -0.8518462
O   -0.7172282   3.5706824   1.3095373
H   -0.1267759   4.3235748   1.3287812
H   -0.1534880   2.8292024   1.0898658
O    1.5927931   5.1840846   0.9209256
H    2.2550678   4.6773435   1.3904540
H    1.7124806   6.0813591   1.2314489
O    2.1529417  -2.5640328   1.2209036
H    2.8849912  -2.0441227   1.6029804
H    1.3043773  -2.3528499   1.6539460
H    2.0978583  -2.4415732   0.2543866
58
   Energy =    -1109.8806596998  kJ/mol
O    0.8885251  -3.5606746  -0.6100732
H    0.3907895  -3.0941961  -1.2812723
H    1.4242384  -4.1849478  -1.0990983
O   -5.0322652  -3.1104785   2.2139626
H   -5.0373997  -2.3681280   1.6100251
H   -4.6314792  -3.8224385   1.7156306
O   -1.2602200  -3.3467342   3.9238716
H   -1.1282712  -3.6052628   3.0119485
H   -0.4908484  -2.8191828   4.1374323
O   -4.3136667  -1.0455281   0.5330500
H   -3.4510912  -0.9729524   0.9411524
H   -4.6837189  -0.1652154   0.5959957
O    2.0073154   0.7645040  -0.1256172
H    2.8899795   0.8920441  -0.4727323
H    1.4447344   0.7508769  -0.8996768
O   -3.3549527   0.3232999   3.9339462
H   -2.4191813   0.5237230   3.9376593
H   -3.6837940   0.7278431   3.1314131
O   -1.7368145  -0.9551567   1.3283333
H   -1.3113489  -0.6653066   2.1350657
H   -1.3745798  -1.8258585   1.1654965
O   -1.1695135  -3.6490787   1.1907259
H   -1.9174127  -4.1265972   0.8322932
H   -0.4397725  -3.8799334   0.6162387
O    0.5561599   2.2683996   1.6734691
H    1.2451132   1.8982404   1.1219470
H    0.8736780   3.1423354   1.8998972
O    1.4374355  -1.6433767   1.3771071
H    1.4290273  -2.3387846   0.7196967
H    1.7080581  -0.8616229   0.8959879
O   -0.0457735   0.6992749  -1.9924391
H   -0.0769431   1.1729533  -2.8234075
H   -0.7099790   1.1233610  -1.4494536
O   -3.5934760  -4.6053386   0.2159644
H   -3.8131203  -5.4881621  -0.0810716
H   -3.6968195  -4.0577540  -0.5620603
O   -0.6158431   0.4025406   3.4541351
H    0.0337261  -0.1660426   3.8672020
H   -0.0993065   1.0818323   3.0210025
O   -4.0831744   1.5847740   1.3995977
H   -3.2980952   1.8002728   0.8965449
H   -4.5798223   2.4022072   1.4311416
O    1.0508623  -1.7165942   4.0350777
H    1.7865414  -1.9144259   4.6142930
H    1.4112583  -1.7998724   3.1524505
O   -0.7310914  -2.1115778  -2.2009520
H   -0.5609968  -1.1706245  -2.1618873
H   -1.6601781  -2.1965072  -1.9877945
O   -1.6195000   1.4415085   0.0923001
H   -0.9748784   1.9220265   0.6113537
H   -1.5713849   0.5440224   0.4210172
O   -3.5643733  -2.5193089  -1.6034076
H   -3.9414513  -1.8637138  -1.0170131
H   -4.0895261  -2.4581107  -2.4011047
O   -3.5408068  -2.2337835   4.0844840
H   -2.6592806  -2.6501888   4.0432081
H   -3.4772764  -1.2621637   4.0204174
H   -4.1362827  -2.5959255   3.4015146
58
   Energy =    -1109.8434242585  kJ/mol
O    4.3732016  -0.3801768  -3.3506025
H    4.5609508  -0.7751579  -2.4993731
H    3.8135659  -1.0181386  -3.7929416
O    2.4444681  -0.2009165   0.0785738
H    2.0168345  -0.7772843   0.7116464
H    3.3167735  -0.5770720  -0.0373642
O   -1.5866666  -1.8860536   0.2320064
H   -1.6287893  -0.9726282  -0.0503605
H   -2.3651593  -2.0052701   0.7756862
O    1.1934070   1.8090800  -4.9723208
H    0.4082900   2.2228550  -4.6142246
H    0.8955871   0.9517559  -5.2758832
O    1.0031516  -2.3447872   1.2007618
H    0.0786020  -2.2284679   0.9827500
H    0.9971948  -2.7028024   2.0882532
O    2.3085613   2.3954917  -0.9514739
H    2.2917060   1.6035221  -0.4144905
H    1.3978143   2.6884194  -0.9756487
O    2.8341096  -3.6037065  -0.6701840
H    2.3819683  -3.9189074  -1.4525316
H    2.1324143  -3.3100085  -0.0894806
O    0.9280669  -0.6934311  -2.1147252
H    1.5573292  -0.6059747  -1.3990216
H    1.4568537  -0.9538704  -2.8686530
O    2.2218908  -1.8936094  -4.2347801
H    2.0364369  -2.8153820  -4.0564732
H    1.7028507  -1.6905627  -5.0127395
O   -0.4272562   3.1066947  -1.1438397
H   -0.6823022   3.9120133  -0.6941012
H   -0.6752247   3.2527431  -2.0565460
O    4.6126627  -1.6114250  -0.8412769
H    4.1333651  -2.4395963  -0.8252302
H    5.4803775  -1.8297684  -0.5017942
O   -1.0802984   2.9680032  -3.8204570
H   -1.4543979   3.6846612  -4.3326114
H   -1.7539066   2.2883061  -3.8311832
O   -1.3387285   0.4582938  -1.1186466
H   -1.2146463   1.3588448  -0.8195434
H   -0.5290277   0.2457825  -1.5824081
O   -2.7430670   0.9176974  -3.5271207
H   -2.4788568   0.6897284  -2.6360121
H   -2.5747225   0.1257322  -4.0373191
O    1.3596581  -4.2979039  -3.0429957
H    1.2949325  -5.2160259  -3.3051292
H    0.4641688  -4.0501316  -2.8137379
O    0.3650491  -0.7538329  -5.9483396
H    0.2739112  -0.7687838  -6.9008739
H   -0.4754049  -1.0745804  -5.6218285
O   -0.7970111  -2.7503048  -2.3526909
H   -1.3431588  -2.8309040  -1.5709763
H   -0.1776040  -2.0519785  -2.1416778
O   -1.9047501  -1.6273973  -4.6099671
H   -1.6185509  -2.0958929  -3.8260965
H   -2.5718428  -2.1935289  -4.9976958
O    3.1175370   1.8268891  -3.2952557
H    2.8072575   2.0412208  -2.3952700
H    3.6180654   0.9893307  -3.3076120
H    2.3768324   1.8066413  -3.9301828
58
   Energy =    -1109.4060528830  kJ/mol
O    1.3845609  -3.6692174  -0.1784912
H    0.4994882  -3.5904300  -0.5338644
H    1.4060352  -3.0505444   0.5513265
O    0.6040500   3.3945409  -2.1232071
H    1.0849525   3.2738925  -1.3046547
H    0.8761232   4.2569203  -2.4364630
O   -0.8256677   2.3263959   1.4563942
H   -1.3466081   2.6450128   0.7195390
H   -1.2110308   2.7495107   2.2234147
O    1.8209259  -2.8785883  -4.2963066
H    0.8679338  -2.7958834  -4.2677182
H    2.1312125  -2.0017474  -4.5215254
O    1.6334540   2.8557820   0.4569642
H    0.8179650   2.7849136   0.9527532
H    2.1527998   3.4983521   0.9399082
O    4.0921094  -0.8889286  -1.7479124
H    3.5940349  -0.4228229  -1.0767056
H    3.8297176  -0.4768943  -2.5708519
O   -1.0741337  -0.5268496   1.8365076
H   -1.0465798   0.4131998   1.6593093
H   -1.7615843  -0.8596578   1.2598781
O    2.2935770   0.1776243   0.0828976
H    2.2390876   1.0865275   0.3774774
H    2.1642266  -0.3402120   0.8772309
O   -0.9461593  -2.8178338  -1.4192881
H   -1.7767874  -2.6154406  -0.9892356
H   -1.1794207  -2.9611991  -2.3362869
O    0.1573641  -0.3195891  -1.5154568
H   -0.0445566  -1.2518246  -1.4378919
H    0.8445020  -0.1681402  -0.8667997
O    1.3315877  -1.6853007   1.8215704
H    0.4430221  -1.3416364   1.9121091
H    1.5642913  -1.9833878   2.7006861
O   -1.7486243   0.0525536  -4.5264058
H   -0.9322879   0.5493528  -4.4750565
H   -2.1831745   0.3855356  -5.3113520
O    0.6678341   1.0437131  -3.7459826
H    0.5685019   0.4955988  -2.9678084
H    0.7030795   1.9378765  -3.4067469
O    2.9799089  -0.2761508  -4.3447245
H    2.2681167   0.3618034  -4.2976332
H    3.5257408   0.0264772  -5.0702139
O   -3.0135422  -1.5137087  -0.0732561
H   -3.1359492  -0.7837947  -0.6799630
H   -3.8977839  -1.7329916   0.2198016
O   -1.0306210  -2.6372408  -4.2151006
H   -1.3396506  -1.7581009  -4.4329653
H   -1.4355111  -3.2034961  -4.8718123
O   -1.9806571   3.1224405  -0.7912802
H   -2.3436994   2.3374427  -1.2009508
H   -1.2400757   3.3628318  -1.3476996
O   -2.4337400   0.5398583  -1.7683182
H   -2.5264432   0.4249369  -2.7138606
H   -1.5144820   0.3410412  -1.5914350
O    3.0226937  -3.1736956  -2.0501227
H    3.5096314  -2.3433180  -1.8902779
H    2.4008934  -3.3656423  -1.3230006
H    2.5656968  -3.1563839  -2.9121202
58
   Energy =    -1109.3261785838  kJ/mol
O    0.3947586   2.5257138  -3.7364211
H    0.6048108   2.5827589  -4.6683413
H    0.2333472   3.4308929  -3.4709998
O    2.5726490   1.5522983  -2.1518203
H    1.8770246   1.8691157  -2.7276542
H    2.1354647   0.9370710  -1.5634186
O    1.4063772   0.4059600   0.1317631
H    0.9922511  -0.4156166   0.3951311
H    2.1113033   0.5335349   0.7663142
O    3.5257324   3.3100096  -0.4226753
H    3.2670566   2.7215495  -1.1316554
H    4.3476143   3.6987884  -0.7213598
O    0.9854483   2.3966605   3.1002266
H    0.4318219   1.6184637   3.0389166
H    1.8182228   2.1299064   2.7114078
O   -2.3595328   4.5631291   1.7395356
H   -2.5188226   4.6809032   0.8032626
H   -2.6320707   3.6632739   1.9179592
O   -2.6262219   1.7548224   1.7650499
H   -2.2696686   1.1467188   2.4122987
H   -3.3566570   1.2811408   1.3676313
O   -0.3558454  -1.5680474   0.9918174
H   -0.2014640  -2.5105163   1.0532187
H   -1.0708997  -1.4826022   0.3615414
O    1.4248183   5.1289086  -0.1138414
H    2.1629367   4.5355474  -0.2515186
H    0.9287967   5.0885258  -0.9312660
O   -2.1970888   4.2524125  -1.0832539
H   -2.9482493   3.8153436  -1.4839782
H   -1.6204926   3.5383208  -0.8122166
O   -2.2960739  -1.2438576  -0.8110705
H   -3.0784428  -0.7850965  -0.5056391
H   -2.0001531  -0.7366287  -1.5667166
O    3.3098123   1.6279693   1.7283403
H    4.1264823   1.3937165   2.1688252
H    3.5706379   2.2620399   1.0606760
O   -0.7330689   2.1114821  -0.1396577
H    0.0912488   1.6591861   0.0386115
H   -1.3047282   1.8635917   0.5867081
O   -4.4254131   0.5232330   0.0313507
H   -5.3267952   0.2416385   0.1864833
H   -4.4894124   1.1436582  -0.6944784
O   -0.0947794   5.0234102  -2.5677536
H   -0.9804984   4.9672480  -2.2097048
H   -0.0734288   5.8641831  -3.0243677
O   -1.6615067   1.0215869  -2.4435107
H   -1.0747720   1.3122901  -3.1414256
H   -1.2739326   1.3731458  -1.6422343
O   -0.7937018   0.1519488   3.0877315
H   -0.6465471  -0.5631494   2.4689979
H   -0.8180909  -0.2734155   3.9446572
O   -3.9885726   2.2718390  -2.0845269
H   -3.2574377   1.7872527  -2.4672399
H   -4.6086991   2.3794127  -2.8054446
O    0.1683460   4.5748959   2.0413315
H    0.4668773   3.7301423   2.4279269
H    0.6235407   4.7594026   1.1981586
H   -0.8011529   4.5917162   1.9319023
58
   Energy =    -1109.2668807899  kJ/mol
O    1.0552650  -3.1044823   0.3846740
H    0.3106771  -2.5241723   0.2275737
H    0.6973950  -3.8155397   0.9158779
O    3.1372968  -1.3978925   1.3856588
H    2.7008488  -0.5806500   1.1459106
H    2.5104712  -2.0822039   1.1518667
O    2.2329438   1.0198694   0.2856216
H    1.4899969   1.4741696   0.6824748
H    2.9707320   1.6178498   0.4036866
O    5.4188450  -0.9930769   0.1098519
H    4.6634714  -1.2736420   0.6261321
H    6.1749954  -1.3398066   0.5829970
O    4.1369648   1.9554565  -2.7894417
H    4.4183436   1.9211407  -1.8753850
H    3.3104048   2.4373226  -2.7681173
O    2.3656473  -0.8548848  -5.4371977
H    1.8623853  -1.6039776  -5.1187034
H    1.7847226  -0.1047752  -5.3118454
O    0.8568162   1.1396633  -4.3222172
H    1.1511930   2.0368530  -4.1665119
H   -0.0984378   1.1935131  -4.3012109
O   -0.5697734   2.7695986  -1.6595680
H   -1.0947744   2.1798075  -2.2002820
H   -0.5975346   2.3818947  -0.7850588
O    4.9597147  -2.1465433  -2.4123372
H    4.1274508  -2.5902486  -2.2501219
H    5.2099045  -1.7872153  -1.5613732
O    0.6089550  -2.8231886  -4.2280595
H    1.1707471  -3.0587668  -3.4899919
H    0.5373437  -3.6276574  -4.7414338
O   -0.4798114   1.3462155   0.8058882
H   -1.0383333   1.5435688   1.5575238
H   -0.7354152   0.4623844   0.5425243
O    4.8688897   1.7054332  -0.0901689
H    5.2135078   0.8223698   0.0413178
H    5.5507519   2.2826500   0.2529579
O    1.4619276  -0.2104800  -1.9887941
H    1.2954953   0.2980265  -2.7822502
H    1.8478607   0.4171822  -1.3781001
O   -1.8203765   1.0000187  -3.6216022
H   -2.6063424   1.2621050  -4.1005799
H   -1.9242133   0.0582161  -3.4871514
O    2.2620584  -2.8061059  -2.1155623
H    1.9432414  -3.2007645  -1.3041119
H    2.0812268  -1.8717257  -2.0151388
O   -0.6021753  -1.1009788  -0.5116335
H   -1.3057539  -1.4035723  -1.0854502
H    0.0636931  -0.7593317  -1.1080794
O    1.7041019   3.3741545  -2.9754549
H    0.9496819   3.2928035  -2.3922879
H    1.7748045   4.3130399  -3.1467635
O   -1.7177738  -1.7471859  -3.0817280
H   -2.4500657  -2.3205439  -3.3072505
H   -0.9610646  -2.1434256  -3.5132793
O    4.4144811  -0.2775353  -4.0275997
H    3.6374661  -0.5098306  -4.5702525
H    4.2753691   0.5621517  -3.5503584
H    4.6470733  -0.9997352  -3.4139925
58
   Energy =    -1109.0900866374  kJ/mol
O   -1.4262705  -1.8633185   0.5185221
H   -2.1508690  -1.6316079  -0.0620969
H   -1.6251466  -2.7539458   0.8067626
O   -1.9594339   3.8355233   0.7179793
H   -1.6080180   3.1375311   0.1655619
H   -2.3867213   3.3769966   1.4411875
O   -4.6680714   1.3734498   0.3508846
H   -4.2885698   0.6557365  -0.1557883
H   -4.6150620   2.1318032  -0.2304427
O    3.2302743   2.0362972  -1.8196303
H    2.7147088   2.8095967  -1.5914827
H    2.8865502   1.7608594  -2.6692414
O   -3.1323896   1.9834208   2.4224529
H   -3.8101794   1.7066058   1.8061530
H   -3.5879310   2.0629229   3.2603149
O    1.6301173   1.7275470   2.0244824
H    1.3906239   2.6382450   1.8538267
H    0.7980705   1.2903226   2.2044387
O   -3.5468044  -0.8778131  -1.0572535
H   -4.2910142  -1.4643996  -1.1911168
H   -3.3238842  -0.5688416  -1.9351455
O   -0.8657304   0.5337063   1.8225553
H   -1.0908643  -0.3795853   1.6463041
H   -1.6686760   0.9145286   2.1776667
O   -0.1824755   0.1402151  -2.7018757
H   -0.9971038  -0.0261427  -3.1757501
H    0.3854529   0.5666441  -3.3433325
O   -0.5495320   1.8466814  -0.5591514
H   -0.5376128   1.2729034  -1.3249765
H   -0.5585390   1.2490863   0.1882776
O    1.0770349  -1.3627436  -0.7854502
H    0.6646990  -1.0110745  -1.5742209
H    0.3446247  -1.6337122  -0.2322753
O    0.0027610   3.9059608  -3.5751592
H    0.3995999   4.1249244  -2.7322920
H   -0.0165106   4.7344732  -4.0537479
O    1.2136077   3.7967438  -1.1683891
H    1.2902728   4.4234860  -0.4492452
H    0.6644026   3.0956458  -0.8181224
O    0.6448327   4.4067567   1.4765445
H   -0.3078545   4.3981902   1.3861836
H    0.8172744   5.0785691   2.1359255
O   -2.8077112   0.1599150  -3.4921653
H   -2.8512934   1.1158637  -3.4814909
H   -3.2487276  -0.0913333  -4.3034791
O    1.5722128   1.7093723  -4.1556045
H    1.1045395   2.5439482  -4.1804241
H    1.9057393   1.5946801  -5.0452432
O   -4.0400914   3.7990422  -1.0896345
H   -3.4128753   4.1132660  -0.4387008
H   -4.6531554   4.5252176  -1.2022087
O   -2.7009549   2.8103372  -3.3893071
H   -1.8188974   3.1815797  -3.3914832
H   -3.1301152   3.2159012  -2.6361866
O    2.6737274   0.4375149   0.0802101
H    2.9290588   1.0304918  -0.6514796
H    2.2860341   0.9376294   0.8230190
H    2.0706115  -0.2653466  -0.2270726
58
   Energy =    -1108.8912070893  kJ/mol
O    0.7091447  -2.7267247  -1.2484411
H    0.2390868  -3.5543085  -1.1484312
H    0.0481944  -2.1123653  -1.5671235
O    1.9090591  -1.1794762   0.7864251
H    1.4315356  -1.8453224   0.2919845
H    1.2463947  -0.5269306   1.0120603
O    0.7883987   1.2640337   1.2519500
H   -0.0188570   1.7725956   1.3264767
H    1.3638111   1.6272839   1.9248550
O    4.1447940  -0.3761172   2.3575368
H    3.4355332  -0.9405147   2.0505256
H    4.8052212  -0.4233454   1.6665543
O    3.2622701   3.6136600   0.4720985
H    2.3596757   3.8898547   0.3143294
H    3.2280341   3.1473969   1.3071302
O    3.4237905   2.6705574  -3.6086657
H    2.6076422   3.1495176  -3.4660113
H    3.1475949   1.8271873  -3.9668475
O    0.8915459   3.5329845  -2.6891797
H    0.0648037   3.4853588  -3.1688466
H    0.7262620   4.1631470  -1.9881607
O   -1.3673120   2.9470603   0.7378718
H   -2.0962295   3.1964799   1.3056044
H   -1.7827688   2.5309797  -0.0171937
O    3.0989662  -2.2499114  -2.6275884
H    3.5538634  -3.0321032  -2.9391905
H    2.3048989  -2.5841378  -2.2109338
O    2.1897831   0.1259308  -3.7738244
H    2.0021954   0.3094591  -2.8535095
H    2.6116735  -0.7330215  -3.7660410
O   -2.4417285   1.7204516  -1.3764223
H   -2.2344751   2.1124400  -2.2245038
H   -2.1465254   0.8133287  -1.4528059
O    2.9756358   2.0220359   2.7388229
H    3.4790953   1.2099337   2.6852515
H    3.1212641   2.3362137   3.6309753
O    1.1952846   1.1410498  -1.4614493
H    1.0369880   2.0261535  -1.7891456
H    1.2093649   1.2366449  -0.5093387
O   -1.4300678   2.6340658  -3.9276819
H   -1.1123051   1.8402648  -4.3575168
H   -1.9820140   3.0580573  -4.5845212
O    4.0566783  -0.3646026  -0.6839727
H    4.0652170  -0.9768379  -1.4194632
H    3.2313863  -0.5424665  -0.2332967
O   -0.8155746  -0.6116030  -2.0281528
H   -0.1346876   0.0315841  -1.8318000
H   -0.9014728  -0.5867976  -2.9809683
O    0.6445310   4.6026730  -0.1400322
H   -0.1182346   4.1532503   0.2233672
H    0.5453831   5.5112642   0.1436628
O   -0.3663375   0.1858293  -4.7121220
H    0.5809840   0.1373542  -4.5853015
H   -0.5147918  -0.2165948  -5.5676145
O    4.3193387   2.1195683  -1.2893013
H    3.9054598   2.6944233  -0.6181593
H    4.1826308   1.1761217  -1.0809626
H    3.9998516   2.3345446  -2.1859054
58
   Energy =    -1108.6945384029  kJ/mol
O   -0.1260218  -3.1140122  -3.2698318
H   -1.0455734  -3.2387843  -3.5037293
H    0.3506724  -3.7158339  -3.8411676
O   -4.1668609  -1.9800779   1.0008446
H   -4.5013569  -1.4359961   0.2881465
H   -3.8596908  -2.7775339   0.5700759
O   -0.0349751  -1.4875525   1.7274372
H    0.5901172  -0.8498659   1.3832474
H   -0.1380998  -2.1268666   1.0228138
O   -4.4772515  -0.2721187  -1.1643531
H   -4.7654280  -0.5718909  -2.0262941
H   -3.5218297  -0.2672093  -1.2190917
O    0.3431621   1.4541069  -4.1207688
H    0.1980491   2.2590496  -3.6239179
H    0.9281178   1.7135338  -4.8323696
O   -2.5265614   1.8404271   1.5777722
H   -3.2673090   2.0424824   1.0065297
H   -1.7544017   2.0104333   1.0385889
O   -1.7832605  -0.2875536  -1.3510978
H   -1.2704338   0.3991959  -0.9253806
H   -1.3574952  -1.1031431  -1.0876799
O   -0.7612324  -2.7598561  -0.5919440
H   -1.5019947  -3.3618429  -0.5231381
H   -0.2699908  -3.0698357  -1.3525000
O   -0.4208216   3.4930999  -2.4197441
H   -0.1423448   4.4085765  -2.4340413
H   -1.3687662   3.5286578  -2.5461875
O    1.3179330  -0.6733697  -2.4738452
H    1.0449121   0.0652270  -3.0177070
H    0.8166116  -1.4164284  -2.8090942
O   -2.3118031   0.5316113  -3.8408539
H   -1.5542939   0.7737965  -4.3731860
H   -1.9358792   0.1952783  -3.0275811
O   -3.1689129  -4.1213018  -0.6862997
H   -3.3867774  -5.0339713  -0.4980959
H   -3.2951459  -4.0343748  -1.6309479
O   -0.4351813   1.8000094  -0.2334199
H   -0.2991560   2.4816590  -0.8912209
H    0.4445399   1.4809575  -0.0330507
O   -4.4699576   2.3381313  -0.4250597
H   -5.2768327   2.8028190  -0.2039962
H   -4.7604722   1.4657050  -0.6902484
O    1.6811681   0.0988568   0.1142221
H    2.6127669   0.1601346   0.3245075
H    1.6583229  -0.2660689  -0.7701752
O   -4.3215015  -1.2068974  -3.9048688
H   -3.6607856  -0.5602684  -4.1522078
H   -4.9928179  -1.1355131  -4.5831681
O   -3.0080040   3.1037412  -2.7841508
H   -2.9695560   2.2398972  -3.1942076
H   -3.5290330   2.9705937  -1.9925374
O   -2.9722887  -3.5518717  -3.4396380
H   -3.2621386  -4.2055090  -4.0757171
H   -3.4678589  -2.7640600  -3.6623805
O   -2.3733270  -0.6025322   2.2281181
H   -1.4741511  -0.9378861   2.0514660
H   -2.4511939   0.3422030   1.9966062
H   -3.0477760  -1.1370279   1.7680979
58
   Energy =    -1108.5420663399  kJ/mol
O    1.4962002   3.9857127   4.3205919
H    1.9454600   3.1832149   4.0559899
H    0.6177098   3.6982810   4.5685614
O   -0.6949999   5.9264363  -1.2416368
H   -1.0776927   5.0494766  -1.2600543
H   -1.2912229   6.4594940  -1.7672022
O   -2.5484562  -0.1107010   1.4647755
H   -3.0705278  -0.9092090   1.3894262
H   -1.7372263  -0.3094441   0.9975942
O    3.0691245   4.6758642   0.4649277
H    3.2328054   3.7329732   0.4608709
H    2.6688515   4.8535679  -0.3859860
O   -3.3588544   2.3788741   0.5863495
H   -3.2155379   1.4649241   0.8313129
H   -4.2748847   2.4127804   0.3114130
O   -0.6559608   6.2838971   1.5834810
H   -0.6982382   6.2857514   0.6274159
H   -1.2396963   5.5732021   1.8480878
O   -1.3299410   0.4620728   4.1024512
H   -1.8573749   0.2936900   3.3218668
H   -0.5043666   0.0072438   3.9368954
O    0.2224409   2.5984051   1.3491248
H    0.9893105   2.4873668   1.9107587
H   -0.4348706   2.9998220   1.9171541
O    2.3750354   1.7732472   2.8989154
H    3.0436266   1.6947399   2.2187142
H    2.1266120   0.8704223   3.0965113
O   -1.8895839   3.9228053   2.4119064
H   -1.9540291   3.7265443   3.3463473
H   -2.6400654   3.4761384   2.0206044
O   -1.1262816   3.0320968   4.8653429
H   -1.1942074   2.0907585   4.7068518
H   -1.4296443   3.1463131   5.7657744
O    1.8197017   5.0934129  -2.0288131
H    1.0006850   5.5657847  -1.8807327
H    2.3077947   5.6451068  -2.6397553
O   -1.1535617   3.3000764  -0.9547286
H   -0.5354685   3.1409151  -0.2416509
H   -1.9880129   2.9637321  -0.6285155
O    0.8768519   2.4527224  -2.7192209
H    1.3111141   3.3010918  -2.6324054
H    0.0036304   2.5915778  -2.3530860
O    1.0843082  -0.7028070   3.1115183
H    1.3866324  -1.5875689   3.3155964
H    0.8073868  -0.7489328   2.1966204
O    3.6857709   1.8979771   0.4405392
H    3.1829630   1.3810220  -0.1885815
H    4.5985838   1.7634758   0.1865052
O    0.0357240  -0.0301806   0.6927534
H    0.0601656   0.9006840   0.9135364
H    0.5733645  -0.1040134  -0.0954995
O    1.9846776   0.5300079  -1.2671152
H    2.3418758  -0.1212522  -1.8705396
H    1.6149873   1.2058895  -1.8348867
O    1.6605752   5.6238695   2.3785838
H    0.7758783   5.8977354   2.0711844
H    1.5988639   5.0090624   3.1338252
H    2.1856035   5.2401471   1.6510619
58
   Energy =    -1107.6539229585  kJ/mol
O   -3.7537798  -0.9286461   3.4909604
H   -4.1907943  -0.6047803   2.7035720
H   -4.4670723  -1.1216858   4.0990728
O   -4.6563607  -1.4867239  -1.0639749
H   -4.1260249  -2.2078509  -0.7254914
H   -5.4710873  -1.9007675  -1.3479462
O   -4.4120542   0.1937170   1.1372500
H   -3.4841268   0.2954047   0.9263910
H   -4.7574548  -0.3614904   0.4384694
O   -3.1436148   3.5962806   3.1442043
H   -3.8453574   3.3990702   2.5241103
H   -3.5760870   4.0732931   3.8522142
O    0.9212532   2.5601671   1.4119687
H    0.2856364   3.2754797   1.4250209
H    0.9132063   2.2485195   0.5071691
O    0.0776071  -0.9120048  -0.3444174
H   -0.1365231  -1.5193970  -1.0522834
H    0.6303250  -0.2483747  -0.7566664
O   -2.0289460  -2.8571779   2.4813437
H   -2.0430017  -3.6624454   2.9982558
H   -2.6520459  -2.2789594   2.9209584
O   -1.2808445   1.7917730  -2.5656944
H   -1.8302427   2.3687399  -2.0354850
H   -1.7993586   0.9939257  -2.6678418
O   -4.8604943   2.8533421   1.1171385
H   -5.7623901   3.1440233   0.9831989
H   -4.9114146   1.8978380   1.1006989
O    0.4901203  -1.5624585   2.2884816
H   -0.3210651  -2.0379503   2.4666304
H    0.5096042  -1.4695712   1.3361982
O   -2.8410856  -0.6432656  -3.0048430
H   -3.2541200  -0.5484271  -3.8628986
H   -3.5640309  -0.8467972  -2.4117358
O   -1.0976830   4.5803881   1.5206148
H   -0.8262762   5.4875898   1.6590877
H   -1.7295766   4.4097554   2.2187883
O   -1.8613589   0.7174868   0.8070395
H   -1.8686123   1.5186586   0.2836635
H   -1.2703710   0.1293507   0.3372731
O   -1.0699472  -2.6185273  -2.2083529
H   -1.6282546  -2.0321701  -2.7185775
H   -0.6761735  -3.2005184  -2.8580296
O   -2.0082300   1.2127514   4.2318473
H   -2.4139315   1.9825040   3.8334273
H   -2.5963881   0.4905863   4.0118498
O   -2.4882234   3.1547916  -0.4432109
H   -3.3854313   3.2096255  -0.1147865
H   -2.0171367   3.8402713   0.0301242
O    1.0171951   1.5049767  -1.2157202
H    1.7788016   1.8020980  -1.7132398
H    0.2725235   1.6761006  -1.7919425
O   -2.9712018  -3.3165152  -0.1843449
H   -2.6175398  -3.1785511   0.6941426
H   -2.2097592  -3.2594388  -0.7612320
O    0.2923809   0.8070224   3.1737832
H    0.3816676  -0.1072037   2.8445353
H    0.5005256   1.4569351   2.4763057
H   -0.5940567   0.9631111   3.5506789
58
   Energy =    -1107.4872342203  kJ/mol
O    0.5920058  -2.5498068  -1.4218322
H    0.3609787  -3.4774101  -1.4668872
H   -0.1812271  -2.0935887  -1.7532340
O    1.2300449  -1.5460598   1.1794879
H    1.0124011  -1.9685649   0.3488424
H    0.7685591  -0.7081751   1.1506540
O    0.6642302   1.1927460   0.9065814
H   -0.0471276   1.8303343   0.9640486
H    1.3113701   1.4973115   1.5424282
O    3.7265819  -0.8292000   1.7472423
H    2.8719967  -1.2070536   1.5404527
H    4.1333189  -1.4640010   2.3366861
O    3.6388087   3.3947567   0.3573558
H    2.7861703   3.7657254   0.1309904
H    3.4698484   2.8610833   1.1335622
O    3.9712377   2.3417737  -3.7192838
H    3.1915603   2.8889629  -3.6268806
H    3.6551153   1.5428876  -4.1408273
O    1.5894213   3.5637593  -2.8784325
H    1.4423460   4.1845902  -2.1651381
H    0.7678091   3.5630622  -3.3691505
O   -1.1320033   3.2133174   0.3583434
H   -1.8716090   3.5577171   0.8585669
H   -1.5315841   2.7987410  -0.4060602
O    5.0265440  -0.4307616  -0.7182244
H    4.6833619  -0.5711090   0.1640340
H    4.4204235  -0.9023251  -1.2892734
O    2.8911322  -0.0852403  -4.7989919
H    3.0578942  -0.7129005  -4.0960806
H    3.3373871  -0.4541662  -5.5609640
O   -2.0960614   1.9314411  -1.7791255
H   -1.7862755   2.2971243  -2.6074731
H   -1.9180268   0.9937673  -1.8492875
O    2.9382101   1.6817486   2.4503048
H    3.3265854   0.8103012   2.3755023
H    3.0478007   1.9149703   3.3719603
O    1.5152200   1.0759388  -1.7029154
H    1.6492253   1.9852201  -1.9695638
H    1.1967013   1.1344365  -0.8023738
O   -0.8196576   2.8846817  -4.1576009
H   -0.5109065   2.0317348  -4.4625691
H   -1.2577019   3.2670921  -4.9176868
O    2.8988490  -1.1740668  -2.3407883
H    2.2784818  -1.8743345  -2.1392420
H    2.4691264  -0.3766295  -2.0321080
O   -1.4769900  -0.9609671  -2.4775804
H   -1.0492885  -0.6885507  -3.2891911
H   -2.2938242  -1.3701973  -2.7624729
O    1.1490858   4.6297354  -0.3445587
H    0.3139357   4.2523620  -0.0689413
H    1.1081078   5.5407811  -0.0544418
O    0.2307369   0.4023497  -4.0465242
H    0.6333165   0.6056746  -3.2024627
H    0.9599636   0.1205515  -4.5984929
O    4.9278544   2.0195496  -1.3752410
H    4.4177250   2.5389969  -0.7255271
H    4.9697434   1.0780877  -1.1221003
H    4.5696063   2.1287812  -2.2763029
58
   Energy =    -1106.9031647853  kJ/mol
O   -2.2395034  -2.3081695   0.2469108
H   -1.3174103  -2.5635696   0.2660515
H   -2.2891610  -1.6395712  -0.4359960
O    0.4433403  -2.7663302  -0.6136813
H    0.6732531  -1.8386942  -0.6635087
H    1.1697330  -3.1683285  -0.1376537
O   -0.0500669  -3.1501141  -3.3821068
H    0.5553168  -3.7690433  -3.7898919
H    0.2066739  -3.1353299  -2.4603059
O   -3.9133787  -4.0323699  -1.0203026
H   -3.2553819  -3.6724558  -0.4258673
H   -4.0171043  -4.9418437  -0.7411078
O   -4.7567631  -1.2480462  -4.4835159
H   -4.1791508  -1.9778220  -4.2607096
H   -4.1864331  -0.6150168  -4.9192322
O   -2.8540538   1.7863629  -3.1477056
H   -2.8151545   1.5713391  -4.0794260
H   -2.1464308   2.4173331  -3.0173309
O   -5.1652450   1.8509243  -1.6989485
H   -4.4293822   2.0336052  -2.2828876
H   -4.7706845   1.7831658  -0.8297062
O   -0.3388596  -0.6148222  -4.8194148
H   -0.1927090  -1.4226291  -4.3275415
H    0.1731127   0.0458575  -4.3533268
O   -5.8674989  -2.0601040  -0.4865614
H   -5.3425527  -2.8269597  -0.7150677
H   -5.4153357  -1.6747040   0.2636829
O   -3.6971790   1.6052937   0.7242808
H   -3.9625064   2.2292218   1.3996817
H   -3.8512013   0.7463929   1.1172410
O    1.0982606   1.3366290  -3.2650438
H    1.9439933   1.6482223  -3.5867535
H    0.6155319   2.1339640  -3.0480620
O   -2.8337534  -2.8903137  -3.3341455
H   -3.1769593  -3.4820285  -2.6648663
H   -1.9573229  -3.2247769  -3.5235000
O   -2.2451366  -0.6160918  -1.9080599
H   -2.4646805  -1.2639082  -2.5773772
H   -2.5336414   0.2181276  -2.2777817
O   -0.6483384   3.2558670  -2.3396375
H   -0.7346460   3.0337882  -1.4127700
H   -0.5521639   4.2079637  -2.3502962
O   -4.1740377  -1.0131763   1.6182234
H   -4.4049225  -1.1980298   2.5283731
H   -3.3807261  -1.5254790   1.4631305
O    0.2812820  -0.1588856  -1.0582316
H    0.8453595   0.2885072  -1.6887136
H   -0.5395041  -0.3011448  -1.5293195
O   -2.7356672   0.4139540  -5.5157664
H   -1.8945097  -0.0221093  -5.3810294
H   -2.7461026   0.6325356  -6.4474124
O   -0.9259611   2.1926700   0.0834204
H   -0.4741897   1.3581845  -0.0406269
H   -1.8215769   1.9484059   0.3159254
O   -6.0285061  -0.4066529  -2.4338900
H   -5.7212116   0.4768712  -2.1561479
H   -5.5381943  -0.7228483  -3.2160667
H   -5.9759587  -1.0472716  -1.6997019
58
   Energy =    -1106.5944574778  kJ/mol
O   -3.6385992  -2.3724244   1.2864870
H   -4.5843821  -2.5167526   1.2637868
H   -3.4662174  -1.7942445   0.5436250
O   -1.0603530  -4.9422933  -1.6406767
H   -1.3903298  -4.7365102  -0.7662512
H   -1.4073331  -5.8140560  -1.8290537
O    1.4995490  -3.9988036  -1.0903907
H    1.9789606  -3.8661258  -1.9079556
H    0.7686418  -4.5679910  -1.3304984
O   -0.5576424  -2.9483996  -3.6108662
H   -1.1004649  -3.1307553  -4.3776396
H   -0.8382181  -3.5913145  -2.9598755
O    2.9925698  -0.7956328  -1.6894769
H    2.8445506  -1.5425784  -2.2691439
H    3.2306513  -1.1873428  -0.8493985
O    1.4077949  -0.5470364   1.9528935
H    1.1605712  -0.8766993   2.8166377
H    2.3199440  -0.8159274   1.8455019
O    0.5117732   1.6864577   0.5818187
H   -0.4169098   1.7134293   0.8113218
H    0.8929219   1.0604463   1.1971939
O    2.7690193  -4.1273215   1.3931252
H    2.3866283  -4.3238773   0.5381432
H    2.0387935  -4.2068105   2.0065606
O   -1.0219500  -0.2092665  -2.8848425
H   -0.8524441  -1.1182555  -3.1315367
H   -1.7053290  -0.2652767  -2.2172294
O   -2.1610979   1.3584521   1.3198892
H   -2.2127232   0.7975027   2.0935312
H   -2.7045722   2.1159243   1.5360437
O    0.3135985  -4.3685086   2.9913549
H    0.2555439  -5.1838101   3.4891143
H   -0.3979302  -4.4253825   2.3539040
O    2.2659674  -2.8960987  -3.5019867
H    1.3573337  -2.8700062  -3.8012444
H    2.7744453  -3.0703933  -4.2937713
O    0.0193276  -1.9231618   0.0921019
H    0.5451765  -1.4711412   0.7516560
H    0.6521918  -2.4391617  -0.4069756
O    0.1223533  -1.8154204   4.0669866
H    0.2540588  -1.7715668   5.0138666
H    0.1842853  -2.7475004   3.8590383
O   -2.4063379  -0.7008243  -0.5046662
H   -2.4741270   0.1168275  -0.0120189
H   -1.5399993  -1.0425561  -0.2843755
O   -1.4499276  -4.0197426   0.9122344
H   -0.9751260  -3.2153559   0.7039637
H   -2.3342425  -3.7265641   1.1310605
O    3.6657242  -1.6638889   0.9199382
H    4.5949901  -1.5517886   1.1193111
H    3.4808816  -2.5760739   1.1426557
O   -2.3231396  -0.5878802   3.1538868
H   -1.5426544  -1.0245185   3.4945349
H   -2.8187911  -1.2840312   2.7231262
O    1.0242504   0.8347334  -1.7466955
H    0.8083271   1.1722901  -0.8569662
H    1.7715282   0.2079627  -1.7163651
H    0.2431193   0.4347117  -2.1733129
58
   Energy =    -1106.1695926686  kJ/mol
O   -0.2109086  -2.3462233  -1.0768876
H    0.3751262  -1.6869736  -0.7056676
H    0.1144327  -3.1777002  -0.7324309
O   -4.2164390   0.8492644  -3.6706278
H   -4.5071330  -0.0158683  -3.3827155
H   -4.8480310   1.4555294  -3.2841236
O   -4.9368004  -1.3786900  -2.0035018
H   -5.2140830  -2.2649594  -2.2347856
H   -4.0929147  -1.4972712  -1.5680175
O   -6.1319221   0.3905485  -0.2858821
H   -5.8998457  -0.3583073  -0.8347052
H   -6.9165356   0.1093579   0.1843994
O   -3.6530107   3.9569108  -1.3339367
H   -4.4714480   3.5185682  -1.5660301
H   -3.1853902   4.0471578  -2.1640197
O   -0.1078019   2.9581226  -2.5721929
H   -0.6609395   3.6373910  -2.9575297
H    0.5878095   2.8217915  -3.2151469
O   -0.0135632   2.4309108   0.1310722
H    0.1309106   2.7590942  -0.7562125
H    0.3102143   1.5306011   0.1095808
O   -2.4993516   2.2180584  -5.4637166
H   -3.1507280   1.5976134  -5.1372078
H   -1.7265903   1.6826621  -5.6427191
O   -3.6714110   0.6201278   1.2047870
H   -4.5660011   0.6187459   0.8648487
H   -3.2308772  -0.0801747   0.7237905
O    1.2207240  -0.1112362  -0.2623267
H    1.7027186   0.0609500  -1.0709579
H    1.8986244  -0.1939677   0.4080895
O   -0.0800332   0.6437722  -5.9300777
H    0.0128551   0.3289334  -6.8290213
H   -0.0818629  -0.1507235  -5.3965754
O   -5.9144630   2.4558027  -2.0998345
H   -6.7239758   2.8980002  -2.3547888
H   -6.1830911   1.8351759  -1.4226990
O   -1.7360332   0.7457698  -2.5049259
H   -1.2046282   1.5416049  -2.4946090
H   -2.5395935   0.9996847  -2.9584336
O    1.7339598   2.2430101  -4.5338665
H    1.2264091   1.7647184  -5.1892142
H    2.3194300   2.8017128  -5.0446768
O   -2.6180546  -1.0601077  -0.6990169
H   -2.2287332  -0.3616149  -1.2247430
H   -1.9233943  -1.7130157  -0.6152949
O   -0.1225853  -1.0187482  -3.7696666
H   -0.1346602  -1.8654474  -3.3237901
H   -0.7561362  -0.4857564  -3.2896830
O   -2.2214282   4.2563549  -3.7336877
H   -2.3448426   5.1018425  -4.1646989
H   -2.3540696   3.6113888  -4.4281489
O    2.2384357   0.0885551  -2.7035502
H    2.3913670   0.9011129  -3.1854351
H    1.5226025  -0.3382656  -3.1739311
O   -2.4785987   2.7874461   0.6115004
H   -2.9139356   3.2250626  -0.1442504
H   -2.9355545   1.9598350   0.8532375
H   -1.5320835   2.6307881   0.4333072
58
   Energy =    -1105.4555292722  kJ/mol
O   -3.0035901   0.8800153  -0.1369608
H   -2.9636120   0.4199876   0.7012680
H   -3.9380426   0.9354718  -0.3358935
O   -1.1449218  -0.0865109  -1.9409650
H   -1.5992824  -0.5958909  -2.6117405
H   -1.8426904   0.2360221  -1.3709276
O    0.8684150  -1.1950725  -0.2749443
H    1.6459513  -1.0135672  -0.8025280
H    0.1338126  -1.0317512  -0.8661605
O    0.9688667   1.6331335  -2.6408851
H    0.1655328   1.1382808  -2.4808013
H    0.8546359   1.9989044  -3.5178197
O    3.8894932   0.9318508   0.7790895
H    3.6473572   0.5644816  -0.0707701
H    3.6946857   0.2353747   1.4058449
O    1.8658212   3.4602927   3.4371367
H    1.8929430   2.5815670   3.8152329
H    0.9360049   3.6862422   3.4216528
O    1.6078753   0.7161709   3.9455291
H    2.3295098   0.1033406   3.8057648
H    1.0711507   0.3044538   4.6224833
O    1.3419028  -2.6710886   2.0783224
H    0.5478724  -2.6022036   2.6080600
H    1.0685910  -2.4050857   1.2006013
O    1.1341613   3.7572168  -0.6836312
H    0.2696757   3.6542508  -0.2862472
H    1.1599885   3.0973294  -1.3762586
O   -0.8570506   3.7554295   3.3827692
H   -1.1317819   3.6495435   2.4721858
H   -1.2830906   3.0352723   3.8472203
O   -1.1254525  -2.3235474   3.6150200
H   -1.6182150  -3.1354051   3.7330175
H   -1.7055784  -1.7635172   3.0995868
O    2.9639884  -0.0713768  -1.7266208
H    3.5912424  -0.4171392  -2.3613271
H    2.4444141   0.5608814  -2.2227491
O    0.1767844   0.6512033   1.6253180
H    0.7369951   0.6923556   2.4001223
H    0.6179712   0.0332528   1.0427867
O   -0.4073243  -0.4715820   5.5382626
H   -0.3018582  -0.7724820   6.4405859
H   -0.6529593  -1.2574219   5.0504404
O   -1.0879788   2.8930386   0.6851293
H   -1.8912970   2.5504800   0.2937410
H   -0.6111326   2.1151733   0.9739105
O   -2.2624094  -0.2210743   2.2633945
H   -2.5453454   0.3246226   2.9968885
H   -1.3716386   0.0735396   2.0747643
O    3.3441078  -1.0219295   2.7502287
H    2.7139621  -1.7092313   2.5348592
H    4.1257251  -1.4941518   3.0364660
O   -2.2210275   1.4141108   4.5392966
H   -1.6639600   0.8599850   5.0856221
H   -2.9177269   1.7069487   5.1264142
O    2.8552842   3.2595990   1.1391201
H    2.2022379   3.4637503   0.4433914
H    2.4669822   3.3560174   2.0291261
H    3.2401395   2.3715950   1.0145372
58
   Energy =    -1105.2372537899  kJ/mol
O    0.5650014  -1.9451347  -3.0930322
H    0.8584637  -2.3402709  -3.9137626
H   -0.3575584  -2.1903239  -3.0250842
O    0.0600208  -3.2482000   3.3827961
H    0.3696399  -3.8093457   2.6720903
H   -0.8129025  -2.9701904   3.1060891
O    2.6853179  -0.7399606   1.3850732
H    2.7554433   0.1373029   1.0091178
H    2.2952532  -1.2687106   0.6892828
O   -2.1015706  -2.1406163   2.0909550
H   -2.7760262  -1.6644840   2.5749581
H   -1.5762296  -1.4568035   1.6759030
O   -1.3883456   2.0963785  -2.7419088
H   -2.0636362   1.4183711  -2.7537321
H   -1.4410384   2.5026119  -3.6068072
O   -0.4632616   0.8823713   3.6905110
H   -1.3774032   0.6375358   3.5482016
H   -0.2707362   1.5074574   2.9919034
O   -0.7536247  -0.3753462   0.5951745
H   -0.2868418   0.4310827   0.8134344
H   -0.1385561  -0.8695160   0.0535676
O    1.1123077  -2.1874917  -0.3871175
H    1.1662761  -2.2710586  -1.3389343
H    0.9366685  -3.0759412  -0.0778287
O   -1.8486713   3.2942699  -0.3285565
H   -1.6958503   3.0868054  -1.2502156
H   -2.1505579   4.2023928  -0.3338920
O    2.5309120   1.6922297  -0.0363157
H    3.3098036   2.1850775  -0.2937653
H    2.1483066   1.3991102  -0.8630837
O   -3.2319069   0.1858319  -2.4428476
H   -3.5336390   0.3604421  -1.5516011
H   -2.8601754  -0.6950783  -2.4020520
O    0.2569431  -4.5616688   0.8052102
H    0.5694537  -5.4554269   0.6659805
H   -0.6600062  -4.5828224   0.5320660
O    0.1324681   2.1337063   1.2805237
H   -0.4266926   2.7082570   0.7579510
H    1.0091574   2.2566075   0.9169820
O   -3.2043617   0.2163046   3.0025926
H   -3.9052943   0.5273591   3.5751220
H   -3.4089284   0.5924551   2.1467220
O    0.8985452   0.6607005  -1.9013870
H    0.1805668   1.1907107  -2.2469987
H    0.9133102  -0.1165170  -2.4595682
O   -2.1202042  -2.4939641  -2.4214482
H   -2.6998316  -2.9936971  -2.9960352
H   -2.1846804  -2.9340047  -1.5740650
O   -3.1751989   0.8863725   0.3483561
H   -2.9561714   1.8071821   0.2069776
H   -2.3400588   0.4260130   0.2679725
O   -2.3439777  -3.8547614   0.0561056
H   -2.4607855  -3.2409110   0.7809469
H   -3.1000327  -4.4387975   0.1120867
O    1.2587347  -0.9981315   3.4776469
H    1.8125779  -0.8773960   2.6833760
H    0.5966806  -0.2860063   3.5597905
H    0.8361234  -1.8776393   3.4848124
58
   Energy =    -1104.9006242796  kJ/mol
O    3.8550927   2.8190160   1.3870946
H    3.6931303   2.7164511   2.3246978
H    4.4625957   3.5560851   1.3277621
O    3.2275503   2.5269465   4.0774433
H    3.8426409   2.7930367   4.7606056
H    3.0169435   1.6168695   4.2854238
O    1.5508449   4.0019475   0.1344796
H    2.2039663   3.4334065   0.5419655
H    1.3140161   3.5524883  -0.6765382
O   -0.0418241   0.9106720   3.7314719
H   -0.9321433   0.5625818   3.7763729
H    0.1427569   0.9774004   2.7948138
O    0.9531888  -2.0867638  -1.9276849
H    1.0125180  -2.5108618  -1.0718391
H    1.3257699  -2.7234638  -2.5373140
O   -2.4763655   0.1995562   2.6937135
H   -3.3317519  -0.0320628   3.0549864
H   -2.2688142  -0.5147447   2.0915940
O    0.8208433   1.0937238   1.2145540
H    0.1919913   1.0218990   0.4967535
H    1.3426338   0.2935252   1.1573869
O    4.3455845   0.3758863   0.1971801
H    5.2724815   0.2610348  -0.0114402
H    4.2925782   1.2511788   0.5804615
O   -1.6872556  -1.2629567  -1.8175024
H   -2.3008720  -1.5409958  -2.4972233
H   -0.8498466  -1.6451084  -2.0793371
O    2.5526037   0.3368945  -2.0705139
H    3.1685845   0.3242743  -1.3382164
H    2.0509746  -0.4726120  -1.9760750
O    0.8945519  -2.9024794   0.6876717
H    1.5710042  -2.4064626   1.1483569
H    1.0143174  -3.8043820   0.9844531
O    2.3195972  -0.0771545   4.3728642
H    2.4271980  -0.5907958   5.1731429
H    1.3810332   0.1045067   4.3287277
O   -1.0261996   1.2598321  -0.8387232
H   -1.3551452   0.4792136  -1.2840106
H   -0.5214377   1.7226159  -1.5072274
O   -2.2806978   2.6198086   1.1911313
H   -2.0261878   2.2089202   0.3651490
H   -2.4124788   1.8874083   1.7928578
O    0.9848092   2.5216295  -2.1938728
H    1.0866730   2.9565502  -3.0402291
H    1.5977663   1.7873977  -2.2260982
O    2.5583167  -1.0666903   1.7357796
H    2.6532613  -0.8566107   2.6645978
H    3.3616145  -0.7385080   1.3322200
O   -1.7878579  -1.8025091   1.0023531
H   -1.9249476  -1.6616901   0.0657488
H   -0.9084421  -2.1751057   1.0627764
O    0.4996463   3.5683980   4.1384055
H    0.1836143   2.6669867   4.1969951
H    1.4533190   3.4895563   4.1503879
O   -0.3646728   4.1742817   1.8089445
H    0.3565035   4.1090858   1.1548498
H   -1.1064597   3.5835248   1.5788485
H   -0.0403423   4.0006023   2.7127314
58
   Energy =    -1104.1535889672  kJ/mol
O    3.7171651  -4.2987224  -0.6151460
H    4.4555011  -4.9014101  -0.5286665
H    3.3339042  -4.5093926  -1.4663689
O   -2.8000558  -3.0285187   0.3740430
H   -2.3002540  -3.8254849   0.5498108
H   -2.8004344  -2.9510076  -0.5798140
O    0.6412345  -1.4890557   2.1952173
H    0.9580970  -2.2761854   1.7526381
H    1.3198761  -0.8337374   2.0344234
O   -2.5149946  -2.7326206  -2.4536111
H   -3.1920745  -3.0950726  -3.0246125
H   -2.4380416  -1.8176915  -2.7234893
O    4.2971380  -0.4241155  -3.0197806
H    3.8732803  -1.0436028  -3.6134399
H    5.1856458  -0.3322380  -3.3632392
O   -1.6783561   0.9184714  -0.3794198
H   -1.8360522   0.6223544  -1.2756887
H   -0.8024780   1.3032594  -0.4044620
O    0.8605415  -1.3669342  -1.2347376
H    0.6891348  -0.5192625  -0.8249526
H    1.7743311  -1.5557890  -1.0221963
O    1.2972788  -3.7648406   0.7538519
H    2.1564139  -4.1445383   0.5706366
H    0.7561195  -4.5100631   1.0139313
O    2.4011514   1.5872319  -2.9667345
H    2.6596993   2.4162686  -3.3688569
H    3.1860381   1.0418582  -3.0154353
O    3.5503614  -1.5125845  -0.5832274
H    3.9864419  -1.1708101  -1.3635320
H    3.8286145  -2.4269128  -0.5339298
O    2.8161439  -2.0730645  -4.4734822
H    1.9726838  -1.6225466  -4.5116906
H    2.6297735  -2.8928968  -4.0163253
O   -1.0727732  -5.2843020   0.4833010
H   -0.8182048  -5.1769795  -0.4329566
H   -1.4199543  -6.1747128   0.5331536
O    1.0565260   1.3368766  -0.4840055
H    1.5827240   1.5861539  -1.2434974
H    1.6895946   1.2499116   0.2283936
O   -2.0198137  -0.0916658  -3.0399112
H   -1.1644531  -0.0987130  -3.4690497
H   -2.5746180   0.4302660  -3.6192475
O    2.7926294   0.1977701   1.4019881
H    3.4172535   0.4988864   2.0615524
H    3.3004838  -0.3869994   0.8398674
O    2.2452147  -4.4580711  -2.9729265
H    2.2251262  -5.2283494  -3.5404817
H    1.3484094  -4.3749841  -2.6493708
O    0.5516713  -0.4230804  -3.7492566
H    1.0474326   0.3954953  -3.7468317
H    0.7208945  -0.8086264  -2.8898562
O   -0.1226853  -3.9969179  -1.7396166
H    0.2083831  -3.3172429  -1.1528570
H   -0.8418670  -3.5772341  -2.2113098
O   -1.6953041  -0.9544869   1.3527709
H   -0.7930671  -1.1492548   1.6693456
H   -1.6923982  -0.2333469   0.6954017
H   -2.1274252  -1.7547639   0.9991982
58
   Energy =    -1103.1834073063  kJ/mol
O   -1.3995927   2.0866298   3.9405337
H   -1.5381436   2.8844178   3.4304463
H   -1.7284695   2.2998982   4.8135789
O    1.3325110   1.1607791   3.8802327
H    1.7443558   1.7090079   3.2126398
H    0.4350006   1.4876986   3.9389692
O    2.4996383   2.0337294   1.4828693
H    3.1563587   1.3582239   1.3147567
H    2.7911060   2.7853586   0.9671646
O    1.8599087  -1.3085992   3.0186795
H    2.0866914  -1.8593761   3.7677226
H    1.6129363  -0.4684426   3.4046754
O    2.3600083  -0.5943488  -1.3323894
H    2.8527529  -0.6027605  -0.5120338
H    2.3181979   0.3297312  -1.5777042
O   -1.8226283  -0.2749054  -1.9751547
H   -2.5012922  -0.0500771  -1.3389796
H   -1.4157546   0.5621734  -2.1978746
O   -0.4750055   2.1426402  -2.0370351
H   -0.8943414   2.9933991  -2.1643851
H    0.4051035   2.2527504  -2.3963889
O    2.6566529   4.0868124  -0.3972595
H    3.2475757   4.8386768  -0.4341567
H    1.7926889   4.4680520  -0.2421021
O   -0.3860200  -2.1577319   1.5379306
H    0.4015436  -1.9654446   2.0464780
H   -1.0231636  -1.5043815   1.8260842
O   -3.6461200   0.6836932   0.0489427
H   -3.1627558   0.4252689   0.8334344
H   -4.4656673   0.1921033   0.0992692
O    0.1864109   5.0269191   0.1009498
H   -0.2728963   4.6727209   0.8621539
H   -0.4600104   4.9981311  -0.6041474
O    3.6821779  -0.4632317   1.1513689
H    3.1704688  -0.8892832   1.8387445
H    4.5638959  -0.8215247   1.2516218
O    0.0805994   1.1083003   0.4864247
H    0.9066430   1.4679152   0.8091944
H   -0.1003228   1.6026761  -0.3127693
O   -1.9389116   4.4995514  -1.7560999
H   -2.3498600   5.0558834  -2.4175130
H   -2.6677238   4.1815132  -1.2236191
O   -1.8948255   0.1794410   1.9601618
H   -1.1655496   0.6256882   1.5301951
H   -1.9797504   0.6187606   2.8061153
O   -1.7749973   4.1813608   2.1148071
H   -2.4721649   3.9084600   1.5187082
H   -2.0626251   5.0314263   2.4472377
O    2.2808935   2.1274048  -2.3040873
H    2.5463975   2.8485719  -1.7337568
H    2.8523632   2.2027643  -3.0680209
O   -3.6505783   3.4086234   0.1638294
H   -4.5582245   3.6959758   0.2610830
H   -3.7064816   2.4556030   0.0969109
O    0.0620545  -1.6655330  -0.9277032
H   -0.6641088  -1.1469395  -1.3225869
H    0.9236679  -1.2270997  -1.0603088
H   -0.1030651  -1.8442634   0.0172712
58
   Energy =    -1102.4174981270  kJ/mol
O   -3.0272783  -3.6839222  -0.3995582
H   -2.9219692  -4.3547467   0.2747976
H   -2.5525842  -2.9255747  -0.0598145
O   -4.7897566  -1.4020824  -3.4556766
H   -5.3529880  -0.6341723  -3.3611474
H   -5.1123322  -2.0185819  -2.7986190
O   -5.5085578  -2.7023471  -1.0298703
H   -4.6981782  -3.1202886  -0.7392484
H   -6.1777055  -3.3787064  -0.9267647
O   -5.8608646  -0.0717090  -0.1707197
H   -6.4899895  -0.0093205   0.5477235
H   -5.7854852  -1.0100833  -0.3428328
O   -3.6667414   2.4458188  -3.3639929
H   -4.4891290   1.9915271  -3.1819246
H   -3.2759475   1.9543751  -4.0862218
O   -0.2959436   0.2427594  -4.0972464
H    0.2430312  -0.4127572  -4.5395759
H   -0.8122450   0.6411562  -4.7976491
O    0.1598737   1.5952776  -1.7275253
H    0.4231073   0.8503612  -1.1874708
H    0.1573071   1.2543339  -2.6217300
O   -3.3063876  -1.4031032  -5.8257771
H   -3.9609212  -1.5653406  -5.1467218
H   -2.6331101  -2.0659029  -5.6733131
O   -3.3004143   0.9763122   0.6251778
H   -2.7782258   0.1744353   0.6379805
H   -4.1788352   0.6867087   0.3794996
O    0.8736988  -0.8361309  -0.3560523
H    1.6176917  -0.7478883   0.2393796
H    1.1554524  -1.4884911  -0.9970611
O   -1.3242767  -3.3986416  -5.2206858
H   -1.4355739  -3.7111047  -4.3230049
H   -1.4551319  -4.1760152  -5.7632892
O   -6.0555531   0.9909374  -2.7343346
H   -6.1538275   0.7953786  -1.8026961
H   -6.8919582   1.3813125  -2.9870896
O   -2.3704251  -0.4566139  -2.4027452
H   -1.6902985  -0.3742859  -3.0709526
H   -3.1187441  -0.8313038  -2.8669406
O    1.0354878  -2.0913669  -4.9108143
H    1.6927600  -2.1949562  -5.5986469
H    0.2966350  -2.6250207  -5.2026386
O   -1.8541885  -1.3443158   0.0280470
H   -1.9391586  -1.0713041  -0.8852416
H   -0.9155638  -1.2929755   0.2074884
O   -1.2627477  -4.1909962  -2.6601331
H   -1.9240402  -4.0482232  -1.9832584
H   -0.4743918  -3.7699602  -2.3179709
O   -2.4418849   1.1131088  -5.5530664
H   -2.5514257   1.6079786  -6.3648275
H   -2.7960721   0.2463336  -5.7508126
O    1.2712805  -2.8423134  -2.2484136
H    1.3418342  -2.5626748  -3.1609242
H    1.9846798  -3.4698528  -2.1339282
O   -2.2322185   2.3775787  -1.2468202
H   -2.6476423   1.8494389  -0.5392348
H   -1.3199446   2.0792801  -1.4227743
H   -2.7715732   2.3674337  -2.0599494
58
   Energy =    -1102.3686020613  kJ/mol
O   -3.9122235  -0.6782903   2.3570518
H   -3.4669531  -0.9033567   1.5403935
H   -4.8072899  -0.9951869   2.2375361
O   -2.3183893  -1.8511960   4.2608803
H   -2.8397833  -2.0539859   5.0373311
H   -2.9455983  -1.4792295   3.6411214
O    0.0039316  -0.2117865   4.2705034
H   -0.8416351  -0.6180912   4.4596719
H    0.6337840  -0.9298592   4.3297389
O   -0.5956954  -3.7415259   3.1274625
H   -1.2875922  -3.2031084   3.5111768
H   -0.8577934  -4.6416774   3.3195123
O    2.9152595  -1.1465373   1.6676018
H    2.5487819  -1.5924663   2.4309449
H    2.8373781  -0.2151930   1.8734743
O    0.7654496   0.1878957  -1.7495791
H    0.9777333   0.9644518  -1.2321358
H   -0.1825632   0.2331677  -1.8723536
O    1.0517465   2.1302215   0.2097253
H    1.8281854   2.2446361   0.7573595
H    0.6345734   2.9914750   0.2019631
O    0.9675783   2.3015343   4.2502310
H    1.1627917   2.7472711   5.0742830
H    0.6130193   1.4528683   4.5146269
O   -0.4973970  -3.2872210   0.2670214
H   -1.2380548  -2.6878129   0.1776498
H   -0.4752199  -3.5039544   1.1988937
O   -2.0537301   0.4509385  -1.8276999
H   -2.2838629   1.3003972  -1.4517876
H   -2.4690714   0.4496403  -2.6898723
O   -1.2120548   3.6829216   2.9260619
H   -0.5096503   3.2164436   3.3786958
H   -1.9136898   3.0375049   2.8424148
O    1.6866973  -2.4054121   3.9375259
H    1.0308590  -3.0590040   3.6955651
H    2.2673029  -2.8619697   4.5460516
O   -0.1612417   0.0047521   1.4490418
H   -0.1001943   0.0928163   2.4000251
H    0.1689693   0.8362844   1.1093859
O   -0.5795605   4.3223285   0.4049249
H   -0.4746378   5.2545022   0.2154659
H   -0.7853179   4.2889955   1.3389506
O   -2.2822352  -1.1587407   0.3615817
H   -2.4628043  -0.7659599  -0.4922153
H   -1.5556451  -0.6447371   0.7133179
O   -3.5030986   2.1237118   2.2015978
H   -3.7038835   1.1974086   2.3338822
H   -4.3006132   2.5821582   2.4655081
O    2.8675397   1.6692462   2.2929974
H    2.3497989   1.9479697   3.0480530
H    3.7543526   1.9737334   2.4845743
O   -2.6966158   2.6772411  -0.5245517
H   -1.9974444   3.3116496  -0.3679106
H   -3.0313943   2.4689459   0.3474504
O    1.5115910  -1.8239299  -0.3860274
H    0.7573816  -2.3913391  -0.1382358
H    1.2195690  -1.0560253  -0.9125549
H    2.0173064  -1.5432407   0.3998804
58
   Energy =    -1101.9349597067  kJ/mol
O    1.5868443   4.3622390   3.0661602
H    0.7476950   4.2806084   3.5189473
H    1.9378182   3.4720848   3.0490115
O   -1.0951027   5.4250291   0.0024452
H   -1.3097638   4.9828744  -0.8186949
H   -1.5940048   4.9512330   0.6676257
O   -2.2710986  -0.1949280   2.6702230
H   -1.5213089  -0.6485487   2.2856520
H   -1.9194583   0.2290135   3.4528302
O    2.5393668   3.4634148  -0.9845765
H    1.9105554   3.2488681  -1.6733560
H    2.7215958   2.6268653  -0.5569917
O   -3.7872992   1.5352797   1.2340854
H   -4.7121026   1.3317302   1.3724963
H   -3.3171492   0.8433640   1.6989110
O   -1.7563013   3.9123237  -2.2820651
H   -2.3280581   4.3579098  -2.9068837
H   -2.2661576   3.1587283  -1.9854309
O   -0.9487040   0.9708758   4.9810906
H   -0.1347547   0.4730604   4.9068104
H   -1.3353908   0.6768502   5.8056350
O    0.0866953   2.2973711   0.7814219
H   -0.6894683   2.6838048   1.1865024
H    0.6287572   2.0185593   1.5191780
O    2.0689638   1.6554806   2.6489122
H    2.0050895   0.9290613   3.2686591
H    2.7054941   1.3603516   1.9980824
O   -2.0912315   3.6117804   1.8574341
H   -2.8616369   3.0491660   1.7813299
H   -1.9542496   3.7048382   2.7999984
O   -0.8976483   3.7177208   4.3873655
H   -0.8577383   2.8203770   4.7175661
H   -1.1089417   4.2470924   5.1561126
O    0.6076599   2.6943652  -2.9062568
H   -0.1941477   3.2129743  -2.8430082
H    0.8519258   2.7419551  -3.8303351
O   -2.9025213   1.6522766  -1.4692840
H   -2.1578945   1.0515607  -1.4464200
H   -3.2724271   1.6095529  -0.5876970
O   -0.2228096   0.5950929  -1.2378806
H    0.1026607   1.1018920  -1.9815707
H   -0.1559147   1.1921551  -0.4929691
O    1.2868246  -0.5128811   4.2543318
H    0.9728586  -1.0951475   3.5627811
H    1.8309876  -1.0711564   4.8093694
O    3.3197669   0.9510349   0.2753060
H    4.2316515   0.7702450   0.0480775
H    2.8445712   0.1661351   0.0033268
O    0.1563049  -1.7070138   2.0645640
H   -0.1050291  -2.6263928   2.0166255
H    0.6397401  -1.5523710   1.2532520
O    1.5166555  -1.1158695  -0.2807960
H    1.7293427  -1.8479629  -0.8592895
H    0.8757323  -0.6011780  -0.7708586
O    1.3514588   5.0948936   0.6112645
H    1.4403685   4.8289331   1.5459011
H    1.7876366   4.4550155   0.0175553
H    0.4156350   5.2242809   0.3669730
58
   Energy =    -1101.5444116596  kJ/mol
O   -1.5169705  -4.2808517  -0.2433466
H   -1.4811821  -4.4275245   0.7016706
H   -0.9601385  -4.9654340  -0.6136659
O    0.5125800  -5.5329552  -1.7047383
H    1.2934150  -5.2424316  -1.2338413
H    0.6930874  -6.4457470  -1.9285226
O   -3.6077907  -3.0780366  -1.5956634
H   -3.0357065  -3.6553413  -1.0904008
H   -3.7482510  -2.3214892  -1.0266658
O    1.9454302  -2.2670108  -4.4630779
H    2.5280277  -2.5002515  -5.1855945
H    1.6937220  -1.3609558  -4.6407252
O    0.4273155  -0.5485477   2.1831505
H    0.7233960  -0.1811700   3.0157496
H    0.5628005   0.1550253   1.5487373
O    1.1289992   0.3876486  -4.2963232
H    1.2505632   1.1007486  -4.9228708
H    1.5822265   0.6822456  -3.5066088
O   -0.3072114  -2.0977088  -1.4165304
H   -0.7654754  -1.2953578  -1.1673753
H   -0.7022447  -2.7785408  -0.8722255
O   -1.1961164  -4.2306846   2.4796852
H   -0.2630541  -4.0217554   2.5196193
H   -1.3299504  -4.8663492   3.1824442
O    0.6253053   1.4873928   0.2307774
H    0.7799459   2.3989128   0.4778985
H    1.2799683   1.3072555  -0.4436248
O   -2.2519170  -1.6066432   2.3474787
H   -1.3969932  -1.1787089   2.3047145
H   -2.0503853  -2.5322571   2.4834020
O    2.2902827  -1.9746006  -1.6975093
H    1.3479614  -2.0174458  -1.5361216
H    2.3842357  -2.1825171  -2.6269150
O    2.5469770  -4.2665512  -0.2584275
H    3.4214170  -4.6106461  -0.0773070
H    2.7027681  -3.4712219  -0.7673790
O   -1.6082476   0.2935640  -1.0220524
H   -1.1035986   0.9057795  -0.4869143
H   -2.4008454   0.1263938  -0.5124504
O   -1.6852912  -0.0329248  -3.7639490
H   -0.7649348   0.0923231  -3.9944013
H   -1.7466576   0.2582516  -2.8543877
O   -3.6943950  -0.9071266   0.2288071
H   -3.2821785  -1.2050340   1.0394735
H   -4.5507728  -0.5785506   0.5017652
O    1.2866991  -3.2851359   2.1677475
H    1.1499519  -2.3523807   2.0030684
H    1.7148861  -3.6084438   1.3752962
O    2.3994421   0.7083716  -1.7990028
H    3.2858581   1.0659339  -1.7513882
H    2.5136064  -0.2335069  -1.6737720
O   -0.2754151  -4.0408759  -4.0417894
H   -0.0232856  -4.4937319  -3.2372999
H    0.4634379  -3.4637861  -4.2339217
O   -2.3297813  -2.5170617  -3.7185562
H   -1.5463649  -3.0914668  -3.8107686
H   -2.8313305  -2.7288564  -2.9087556
H   -2.0827236  -1.5734526  -3.7459414
58
   Energy =    -1101.4608755197  kJ/mol
O    1.0658608   3.5439193   0.1006323
H    0.5410843   4.0705544   0.7032237
H    1.1663959   2.7014743   0.5433854
O   -4.4452734   1.8653504  -2.7347026
H   -5.1147883   2.2163126  -3.3215814
H   -4.9312282   1.5732574  -1.9637416
O   -3.3252733   1.4019802   3.6861122
H   -3.8032443   1.2937580   4.5081116
H   -3.9794742   1.7302670   3.0695894
O   -0.1237082   0.4931515  -2.5806488
H    0.0874281  -0.0650850  -1.8325548
H   -0.9982813   0.2129572  -2.8498408
O   -5.1324582   2.4827527   1.8060460
H   -5.9870751   2.7973315   2.1001909
H   -5.3322821   1.8772485   1.0924030
O   -2.5658951   3.9665062  -2.0311610
H   -2.7725845   4.1226141  -1.1098787
H   -3.1796369   3.2841868  -2.3024772
O   -0.9056573   2.8772698   4.1455620
H   -0.7557238   3.5575640   3.4893829
H   -1.7791532   2.5405731   3.9468376
O   -1.7350081   1.5721085   0.2214894
H   -2.1843099   0.7463782   0.0421894
H   -0.9341819   1.3152734   0.6781779
O    0.7768103   1.0236636   1.2090655
H    1.0205593   0.2074622   0.7728856
H    0.9040813   0.8451745   2.1406206
O   -2.8861763   3.8943159   0.7419337
H   -3.7478203   3.7999315   1.1475351
H   -2.5462800   3.0012148   0.6900465
O   -0.6513961   4.7640649   1.9993231
H   -1.5236508   4.7050465   1.6100419
H   -0.5473938   5.6904656   2.2156941
O   -2.7881287  -0.3259620  -3.1872515
H   -3.3813245   0.4220198  -3.2542833
H   -2.9287329  -0.8169839  -3.9965594
O   -5.4495044   0.7239097  -0.3559291
H   -6.2620391   0.2197792  -0.3945427
H   -4.7608443   0.0636657  -0.2805864
O   -3.2069995  -0.7285690  -0.4787111
H   -3.0083389  -0.9037652  -1.3983260
H   -2.7826541  -1.4413811  -0.0015516
O    0.6062417   0.7098638   3.9171716
H    1.2619774   0.5962808   4.6048931
H    0.1808883   1.5412752   4.1261708
O    0.6166323  -1.2436591  -0.4161579
H   -0.0502719  -1.7431602   0.0545742
H    1.2612046  -1.8979413  -0.6850307
O   -1.6208980  -0.8771134   3.2564831
H   -2.2752312  -0.1797348   3.2933941
H   -0.8115350  -0.4627691   3.5549821
O   -1.5137226  -2.2746912   1.0235494
H   -1.6094607  -3.1912044   1.2817918
H   -1.5229203  -1.7906004   1.8490327
O   -0.1762854   3.0157147  -2.0474102
H   -0.1717982   2.0544950  -2.2154047
H   -1.0857677   3.3690612  -2.0342255
H    0.3008375   3.2340499  -1.2246896
58
   Energy =    -1101.2064306004  kJ/mol
O   -1.3588373   3.0236999  -2.4062752
H   -1.9136357   2.4226668  -1.9094763
H   -1.0650850   3.6672939  -1.7618006
O    3.3348630  -0.3087853  -1.4347821
H    2.4481182  -0.4888819  -1.7463910
H    3.5293993   0.5701756  -1.7594893
O    2.7445871   1.8732188   2.0995075
H    1.9798823   1.8950464   2.6744870
H    2.5095271   2.4411302   1.3659718
O    0.6396529  -0.4963342  -2.0238553
H    0.3672202   0.0699321  -1.3020698
H    0.4784417   0.0237520  -2.8108575
O   -3.9487945   2.2271738   1.1719000
H   -4.8269172   2.5497561   1.3736237
H   -3.9717426   2.0395473   0.2337524
O   -0.5002874  -2.5495770  -0.8124931
H   -0.3165848  -3.4427146  -1.1030266
H   -0.0673378  -1.9929703  -1.4594822
O    0.1456601   0.7673794   0.2395048
H    0.5037407   1.6529839   0.1817631
H   -0.7033466   0.8792369   0.6667363
O    1.7202730   3.0279700  -0.1878703
H    2.1987802   2.9165508  -1.0091302
H    1.2096276   3.8274182  -0.3142628
O   -2.3266511   0.0124344   1.6331057
H   -2.6623383  -0.6245701   1.0027164
H   -3.0181808   0.6705236   1.7006071
O    0.3268785   2.0092149   3.6107381
H    0.0496064   1.0999951   3.7216020
H    0.4402350   2.3359948   4.5030477
O   -3.4046809   1.2279152  -1.3825604
H   -3.9808535   1.2507332  -2.1463377
H   -3.2214654   0.2983175  -1.2479072
O    2.9319344   2.2846078  -2.5849299
H    3.5360728   2.8050818  -3.1140564
H    2.1784079   2.1373147  -3.1562037
O    1.0896511  -2.0299426   1.6277366
H    0.5327695  -1.5703861   2.2558624
H    0.5390505  -2.1369959   0.8523465
O   -2.9987465  -1.4703118  -0.6194807
H   -2.1813384  -1.9404819  -0.7826841
H   -3.6815763  -2.1325119  -0.7247701
O   -1.2652014   3.1048017   1.5134244
H   -0.8620905   2.8762702   2.3507572
H   -2.2006400   2.9546516   1.6485573
O   -0.4060216   4.7945918  -0.3765318
H   -0.7897061   4.4446614   0.4273252
H   -0.5542412   5.7384736  -0.3220408
O   -0.5436486  -0.6206707   3.5025171
H   -1.3414060  -0.4991679   2.9880548
H   -0.8191016  -1.1494433   4.2511000
O    0.5108996   1.6920874  -3.7679220
H    0.3111156   1.7752006  -4.7001396
H   -0.1496877   2.2301425  -3.3320638
O    3.0457144  -0.4490535   1.0942180
H    3.2035173  -0.3941935   0.1328261
H    2.9182211   0.4365354   1.4836577
H    2.2939225  -1.0371319   1.2970932
58
   Energy =    -1100.9093558067  kJ/mol
O   -0.1771545   1.7596137  -3.3597713
H   -0.0566555   1.8488536  -4.3049525
H    0.6125044   1.3106643  -3.0585495
O    2.0340819   0.5080253  -2.1309371
H    1.6911725   0.1146048  -1.3287621
H    2.4618271  -0.2151881  -2.5890285
O    1.1843317  -0.0370972   0.3623375
H    1.9424205   0.0513771   0.9396805
H    0.6722104  -0.7486473   0.7461076
O    3.4705764   2.4795904  -0.7665423
H    4.2246148   2.8648459  -1.2124746
H    3.1132955   1.8538549  -1.3963492
O    1.3807666   2.2913884   3.2196839
H    0.7391758   1.5868684   3.3083636
H    2.1097852   1.8935576   2.7441696
O   -1.8962962   4.7142600   2.0675461
H   -2.2298373   4.7841001   1.1732732
H   -2.2230380   3.8708940   2.3803157
O   -2.4108440   1.9997608   2.4105826
H   -3.2348456   1.5774088   2.1687326
H   -2.0017628   1.3924692   3.0267812
O   -0.6859235  -1.6290662   1.6056401
H   -0.6668744  -2.5791854   1.7186090
H   -1.4771208  -1.4641920   1.0931221
O    1.6150022   4.6617049  -0.2775586
H    0.9135398   4.5798991  -0.9233987
H    2.1964213   3.9238018  -0.4600474
O   -2.8533595   4.7239533  -0.5966527
H   -3.2836046   5.5304944  -0.8799049
H   -3.4995552   4.0372048  -0.7599278
O   -2.8076791  -1.1145759   0.1185811
H   -3.5115321  -0.6353048   0.5553206
H   -2.5666884  -0.5622751  -0.6248828
O    3.3787970   1.0694296   1.6132423
H    4.2122561   0.8032768   2.0010050
H    3.6250076   1.6102089   0.8630494
O   -0.6647942   2.0874754   0.2453736
H    0.0115546   1.4307929   0.4102114
H   -1.2293243   2.0494460   1.0171966
O   -4.6409366   0.8363223   1.1934383
H   -4.7811815   1.4096519   0.4401285
H   -5.5144060   0.7070427   1.5624766
O   -0.3875463   4.3949374  -2.1001031
H   -1.2084918   4.4066019  -1.6084084
H   -0.3525432   3.5207384  -2.4879203
O   -2.2340716   1.0160108  -1.6220874
H   -1.6340575   1.4362757  -1.0062857
H   -1.7790249   1.0524153  -2.4631929
O   -0.5974873   0.2538560   3.6124764
H   -0.6319205  -0.5103495   3.0374498
H   -0.5771754  -0.1118567   4.4966104
O   -4.4111437   2.4242871  -1.0719872
H   -5.0940841   2.4531617  -1.7417706
H   -3.7082258   1.9096279  -1.4680724
O    0.6362342   4.4674338   2.0387781
H    0.9004138   3.6347359   2.4735295
H    0.9963654   4.5245740   1.1336669
H   -0.3333902   4.5769925   2.0421012
58
   Energy =    -1100.6828622127  kJ/mol
O    3.0878174  -1.8059357  -4.3519484
H    3.6349988  -2.1179481  -3.6314680
H    2.3172083  -2.3730099  -4.3309784
O    3.1138104  -0.8718798  -0.5262934
H    3.0269755  -1.2738254   0.3378540
H    3.7665711  -1.4081911  -0.9758764
O   -0.4613306  -1.8261062   1.8372872
H   -0.8339762  -1.7129252   2.7114592
H   -0.5920114  -0.9801346   1.4093785
O   -0.2390958   0.6616722  -4.6766522
H   -0.6914666   1.2478768  -4.0703717
H   -0.7156886  -0.1656203  -4.6110957
O    2.2361480  -2.5816955   1.5406933
H    2.6279699  -2.8225652   2.3799243
H    1.3370226  -2.3358348   1.7574359
O    2.7595287   1.5699426  -1.8604465
H    2.9539266   0.8640321  -1.2442071
H    2.0026156   2.0169919  -1.4821863
O    2.8200667  -4.3720362  -0.6794811
H    2.5162534  -3.8840044   0.0856160
H    2.0194323  -4.7008878  -1.0877609
O    0.6453126  -1.3775253  -1.5277888
H    1.5537019  -1.2796967  -1.2429915
H    0.7075783  -1.7749755  -2.3961249
O    0.6384584  -2.9919447  -3.7624258
H   -0.1760262  -2.8203257  -4.2346683
H    0.5071963  -3.8512099  -3.3620699
O    0.4110877   2.6725531  -0.7310103
H    0.4913336   3.4469824  -0.1745293
H    0.0487594   1.9996783  -0.1549817
O    4.4263086  -2.7300257  -2.0577137
H    5.3333598  -3.0279214  -2.1238006
H    3.9612622  -3.4641407  -1.6568918
O   -1.5144284   2.2189550  -2.8455174
H   -0.9047810   2.5506089  -2.1865887
H   -2.1604321   1.7205163  -2.3454281
O   -0.7233131   0.3043297   0.1289723
H   -1.6388388   0.4230224  -0.1231707
H   -0.3263202  -0.1483231  -0.6149050
O   -3.1750973   0.4888172  -1.1611992
H   -3.3428839  -0.3917219  -1.4963853
H   -4.0313384   0.8020249  -0.8703325
O    0.3201845  -5.1025557  -1.9144021
H   -0.3265725  -4.7070731  -1.3303216
H    0.0751075  -6.0268353  -1.9530767
O   -1.7444092  -1.8180145  -4.5514779
H   -2.3302916  -1.9274900  -3.8027402
H   -2.3169190  -1.8827590  -5.3156062
O   -1.0982183  -3.1730162  -0.5611744
H   -0.4005405  -2.5621598  -0.7977148
H   -1.1895971  -3.0775229   0.3866559
O   -3.1110078  -2.1451442  -2.0912404
H   -2.4790088  -2.5655167  -1.5083893
H   -3.8764627  -2.7191153  -2.0691684
O    2.2374619   0.5894250  -4.1558779
H    2.5918214  -0.3159031  -4.2395208
H    1.2813271   0.6151447  -4.3490882
H    2.4318326   0.9664287  -3.2770868
58
   Energy =    -1100.1608598182  kJ/mol
O   -0.0273975  -0.7435162  -0.9356810
H   -0.4499532  -1.6004043  -0.8805374
H    0.3515446  -0.6065518  -0.0676402
O    1.2183031  -0.0035490   1.4819082
H    0.9689997  -0.4730456   2.2776920
H    0.9340416   0.8972182   1.6357433
O    0.9479704   2.6591040   1.5409013
H    1.7355527   3.0320043   1.9365158
H    0.2703591   3.3187637   1.6876780
O    3.9229980   0.6070315   1.0256531
H    3.0547832   0.2399475   1.1908913
H    4.5303577  -0.0710994   1.3207869
O    3.6800615   5.0014834  -0.1037407
H    2.7900289   5.3522928  -0.0787218
H    3.7253756   4.4084356   0.6459875
O    2.5211189   4.1971954  -4.0999583
H    1.7999405   4.6493004  -3.6625178
H    2.1206105   3.4129201  -4.4746000
O    0.4670705   5.0347421  -2.4505762
H    0.5657586   5.6851109  -1.7554989
H   -0.4443851   5.1185997  -2.7299823
O   -0.8247423   4.7415493   1.3487254
H   -1.3967803   5.0772459   2.0386034
H   -1.4239031   4.4308617   0.6702485
O    4.3197608   1.1227873  -1.7996767
H    3.5213469   0.7580974  -2.1809741
H    4.2342503   0.9580451  -0.8608481
O    1.0744583   1.8605329  -4.9336426
H    1.3304798   1.2343078  -4.2567775
H    1.3683850   1.4621516  -5.7526363
O   -2.4156754   3.8091303  -0.5026236
H   -2.4682956   4.2647462  -1.3425620
H   -2.2544734   2.8949343  -0.7352411
O    3.6253513   3.1659998   2.0759788
H    4.1482235   3.3769394   2.8492578
H    3.9210166   2.2933946   1.8171479
O    1.4540184   2.7709925  -1.2199020
H    1.1944670   2.7510841  -0.2989851
H    0.9516044   3.4938843  -1.5952138
O   -2.1570230   4.7085502  -3.2395127
H   -2.0761222   3.9027132  -3.7493490
H   -2.7144636   5.2749069  -3.7727588
O    1.7191205   0.5893254  -2.6756177
H    1.4719308   1.3212390  -2.1107717
H    1.2204578  -0.1540482  -2.3371172
O   -1.9688099   1.3194088  -1.6058832
H   -1.3257524   0.6588483  -1.3490016
H   -1.7837418   1.4879832  -2.5295626
O    1.0720981   6.2073973  -0.0016369
H    0.3959725   5.8276545   0.5591668
H    1.1272584   7.1219685   0.2747107
O   -1.6060849   2.2177247  -4.3273657
H   -2.1542489   1.7717116  -4.9726871
H   -0.7136721   2.1116995  -4.6563174
O    4.1809575   3.6526596  -2.2382643
H    4.2259885   2.6933430  -2.0654368
H    3.5569454   3.8537725  -2.9610008
H    3.9570975   4.1486817  -1.4283048
58
   Energy =    -1099.4317897017  kJ/mol
O    1.5154387   1.2272364  -4.4149459
H    1.6190351   1.4774040  -5.3328431
H    0.5831307   1.0316411  -4.3233181
O    3.2600020  -0.5673365  -3.1442969
H    3.6816221  -1.1581267  -3.7680393
H    2.6584769  -0.0465255  -3.6760625
O    3.5067432   1.0218818   1.1895024
H    3.8560402   1.1484479   0.3075592
H    3.0342828   1.8322581   1.3790356
O   -0.6596320  -0.7081339  -1.7274617
H   -0.2855667   0.0192421  -1.2306210
H   -1.3902029  -1.0147448  -1.1907055
O   -1.5399786   4.7626715  -0.8723355
H   -1.8089649   4.1081885  -1.5166565
H   -1.7395944   5.6024297  -1.2856283
O   -2.4210365  -0.9510596   0.3585252
H   -3.0918513  -1.5966523   0.5800400
H   -2.8952342  -0.1216461   0.3031980
O    0.6281696   1.2254903  -0.4780177
H    1.0972977   1.8978011  -0.9717467
H    0.2576388   1.6923522   0.2707133
O    4.4487349   1.3461598  -1.5055955
H    4.2628411   0.5930291  -2.0660319
H    5.3857128   1.5043213  -1.6192111
O   -2.5967142   3.7210834   1.4747444
H   -3.1333709   4.2706591   2.0455485
H   -2.3409007   4.2992472   0.7563174
O    2.1328861   3.4140921   1.8695530
H    2.6424173   3.9670765   2.4615306
H    1.9188799   3.9853829   1.1322068
O   -2.5763979   2.7070120  -2.4767584
H   -3.3210106   2.9219442  -3.0381917
H   -2.0559996   2.0920757  -2.9933726
O    1.7346085  -2.0418963  -1.1897024
H    0.8506409  -1.7807004  -1.4470531
H    2.3074725  -1.5982170  -1.8148638
O   -0.2921902  -0.5818460   2.2068148
H   -0.3587107   0.3669451   2.3127475
H   -1.0214085  -0.8106798   1.6308573
O   -3.5298672   1.4599299  -0.0284971
H   -3.2368482   1.8128557  -0.8683986
H   -3.3366206   2.1523174   0.6032516
O    1.3201268   4.7636479  -0.3144677
H    1.6659098   4.3185462  -1.0878821
H    0.3722157   4.7713896  -0.4458294
O    2.1841580   2.8539337  -2.1635706
H    3.0614556   2.5105836  -1.9953120
H    1.9587346   2.5211153  -3.0320563
O   -0.3156888   2.1761177   1.9322172
H    0.4291329   2.7060694   2.2154893
H   -1.0647113   2.7698373   1.9803164
O   -1.1550864   0.7119855  -3.8667038
H   -1.6613483   0.2596270  -4.5411828
H   -1.0834601   0.0770954  -3.1542183
O    1.9883807  -1.0426707   1.1670423
H    1.9047559  -1.4243112   0.2728707
H    2.5378509  -0.2363251   1.1583818
H    1.1129897  -0.8709248   1.5624908
58
   Energy =    -1098.9565436772  kJ/mol
O   -0.9141130  -5.2748339   0.2893183
H   -1.3322909  -6.0430596  -0.0990213
H   -0.2515859  -5.6345678   0.8788101
O   -5.2532929  -0.1728628  -0.1160941
H   -5.1052584  -0.4254832   0.7950151
H   -6.2032107  -0.0820241  -0.1885904
O   -2.4707332  -2.9524470   1.2101411
H   -2.2306408  -3.8762622   1.1410581
H   -1.6444393  -2.5021683   1.3843213
O   -4.2567777  -1.1380201   2.2995453
H   -3.7620913  -1.9293291   2.0874919
H   -4.7480538  -1.3663697   3.0884405
O   -3.5271933   1.8584929  -1.1675150
H   -4.1487211   1.1965164  -0.8652873
H   -3.2300103   1.5376989  -2.0187639
O    0.0809470   0.9688512  -2.7941256
H    0.6879135   0.5415439  -3.3981549
H   -0.6756020   1.1955523  -3.3345805
O    0.6002558   2.0959883  -0.2971487
H    1.1011340   1.3764896   0.0866401
H    0.5442346   1.8797533  -1.2277159
O   -2.6637597  -1.5816941  -3.9894206
H   -2.9752551  -1.9648312  -3.1696476
H   -1.8280528  -2.0173875  -4.1556029
O   -2.0691706   0.7419840   2.5689065
H   -2.9134844   0.2916762   2.5833366
H   -1.4372696   0.0598525   2.3425242
O    2.0169351  -0.1475669   0.6750560
H    2.2910376  -0.6723783  -0.0768030
H    2.8339725   0.0863970   1.1150128
O   -0.0750695  -2.8552998  -4.2857974
H    0.0486034  -3.2695320  -3.4320011
H   -0.0372471  -3.5787016  -4.9111857
O   -3.4286781  -1.9360091  -1.2727388
H   -4.1967144  -1.4231323  -1.0218826
H   -3.1894263  -2.4137710  -0.4787907
O   -0.9116451  -0.9457100  -1.1551764
H   -1.8458854  -0.9983592  -1.3558610
H   -0.5765931  -0.2726842  -1.7473145
O    1.7899541  -0.8037715  -4.0722676
H    1.2352340  -1.5339414  -4.3461087
H    2.4075031  -0.6877475  -4.7940867
O   -0.4465299  -1.1533951   1.4618397
H   -0.5215294  -0.8982918   0.5425200
H    0.4856262  -1.0656365   1.6599172
O    0.2561857  -3.3402882  -1.6452989
H   -0.0766864  -4.0355953  -1.0782051
H   -0.2331165  -2.5610968  -1.3820587
O   -2.5268519   1.0717724  -3.6751007
H   -2.9662293   1.5415491  -4.3836969
H   -2.6393317   0.1470452  -3.8943706
O    2.6024405  -1.7173979  -1.4340140
H    2.5060502  -1.3343278  -2.3056891
H    1.9869616  -2.4501649  -1.4245548
O   -1.7559969   2.3346922   0.6128946
H   -0.8478892   2.2456724   0.2670600
H   -2.4186249   2.1520909  -0.0797571
H   -1.8948198   1.7674774   1.3946753
58
   Energy =    -1098.8354728711  kJ/mol
O    0.4035836   3.1689409  -2.7915709
H    0.6754766   4.0761937  -2.6543932
H   -0.5077730   3.1449637  -2.5005287
O    3.8574141  -0.0813230  -1.7223878
H    2.9474416  -0.2994871  -1.9229013
H    4.1006948   0.5651964  -2.3847158
O    4.8725731   3.2626833   0.6761613
H    4.5197248   3.5800399  -0.1548828
H    4.4143550   3.7744781   1.3424596
O   -0.0966350  -0.3581249   1.6657069
H   -0.4640560  -1.2266871   1.8283501
H   -0.2453008  -0.2055761   0.7327125
O   -1.4329845   3.8858973   0.9147630
H   -1.9904372   4.5688199   1.2872071
H   -1.3899372   3.2139302   1.5948059
O    1.2404999  -0.5431014  -2.8897426
H    1.2787249   0.0685415  -3.6247821
H    1.1568038  -1.4044011  -3.2984101
O    1.7612660   2.1710938   0.0326943
H    1.0370217   1.7641459  -0.4424002
H    2.1921272   2.7266003  -0.6166303
O    3.4448485   3.7080985  -1.6266771
H    3.7135275   3.2604957  -2.4287461
H    2.9960316   4.4967086  -1.9308298
O   -1.0468886   1.9300212   2.8535634
H   -0.8488158   1.0554603   2.5192558
H   -1.6206216   1.7758382   3.6038362
O    3.1050948   4.8960334   2.2077979
H    2.6157069   4.2389538   2.7023654
H    3.4225539   5.5083769   2.8712031
O   -2.0458190   2.6436877  -1.4773090
H   -1.9816930   3.1271356  -0.6538910
H   -2.9636161   2.7288478  -1.7346948
O    4.0664356   1.9441350  -3.7195131
H    4.7725471   2.0095600  -4.3621463
H    3.2733918   1.8374481  -4.2444424
O    2.6746716   0.0805026   2.4622804
H    1.8646335  -0.2534711   2.0773763
H    2.4346436   0.9334012   2.8239457
O   -0.3333975   0.5133966  -0.8667585
H   -1.0606366   1.0383848  -1.2004678
H    0.0332300   0.0904618  -1.6430070
O    0.8999951   5.6324718   0.4956547
H    0.3060160   4.9043456   0.6769621
H    1.6621730   5.4639350   1.0493075
O    1.5121914   5.6270104  -2.1022547
H    1.4679639   6.5014863  -2.4885023
H    1.2776616   5.7582559  -1.1837660
O    1.6770375   2.6933669   2.6696437
H    1.5915883   2.5796613   1.7232713
H    0.7826310   2.6193571   3.0019251
O    1.4773313   1.5958289  -4.6078154
H    1.1309867   1.6899308  -5.4949689
H    1.0073027   2.2536119  -4.0957159
O    4.3841680   0.7573283   0.6643663
H    4.1295652   0.4637137  -0.2307055
H    4.5555224   1.7176966   0.6870842
H    3.7138675   0.5010701   1.3255883
58
   Energy =    -1098.8344525212  kJ/mol
O    4.7498771   0.8074622  -2.1491657
H    4.4810192  -0.1020939  -2.0215945
H    5.2136925   1.0357718  -1.3438078
O    3.4428816   2.2107759   1.2928804
H    3.4353590   2.0045508   2.2273673
H    4.3617152   2.1319819   1.0371704
O    0.8046452  -0.4048212   3.6727269
H    0.9559961  -1.2229157   3.1997941
H    0.3719359  -0.6727167   4.4831871
O    0.7724117   0.5587016  -3.3117122
H    0.8738016  -0.3544123  -3.0437677
H   -0.0568483   0.8328750  -2.9205497
O    3.3830885   0.7589750   3.7176317
H    2.5107426   0.3856215   3.8420150
H    3.6776015   0.9801320   4.6009226
O    1.9744468   3.5984555  -0.6523816
H    2.4218613   3.2924230   0.1362981
H    1.0433336   3.5237475  -0.4442995
O    5.3218680  -0.6604879   2.0624375
H    4.6571474  -0.3336231   2.6683725
H    4.9573450  -1.4784020   1.7248123
O    2.0173708   0.1258066   0.3103623
H    2.4763822  -0.2971107  -0.4151036
H    2.6188648   0.8070440   0.6103155
O    3.4298075  -1.5226916  -1.3937093
H    3.7506772  -2.1809742  -0.7776265
H    2.7798249  -1.9853369  -1.9222291
O   -0.7535681   3.1641898   0.0081551
H   -0.7634711   2.5536620   0.7450465
H   -1.2680705   3.9126442   0.3097419
O    5.8757944   1.3427222   0.3720891
H    6.7744803   1.6670559   0.4270663
H    5.8669641   0.5647540   0.9293492
O   -1.5346711   1.3010723  -2.0667569
H   -1.8846280   0.6035212  -1.5128581
H   -1.3806173   2.0299594  -1.4660554
O   -0.4072893   0.8123189   1.3744781
H   -0.1677631   0.5722320   2.2693730
H    0.3689365   0.6050409   0.8545160
O   -2.1407273  -0.7206587  -0.0139282
H   -3.0450108  -0.7755323   0.2944735
H   -1.6952282  -0.1859535   0.6429372
O    4.0389041  -2.9855703   0.9502907
H    4.4038628  -3.8459923   1.1560341
H    3.1686383  -2.9926551   1.3483341
O    1.0325252  -2.2345746  -2.5838104
H    0.4539271  -2.5223545  -1.8779363
H    0.7813733  -2.7726175  -3.3343327
O    1.5253520  -2.1383013   1.7151089
H    1.7624903  -1.3378439   1.2472579
H    0.8250977  -2.5248236   1.1896608
O   -0.4351405  -2.8428212  -0.2553408
H   -0.8831793  -3.6873565  -0.2120672
H   -1.1355365  -2.1953614  -0.1772867
O    2.6322067   2.1374222  -2.6398219
H    3.4607436   1.6537606  -2.4615423
H    1.9131660   1.5279138  -2.8921425
H    2.3755730   2.6931576  -1.8798990
