40
   Energy =    -794.4370621      kJ/mol
O    3.6431625   3.1651402   0.7572410
H    3.2431925   3.8136195   1.3363351
H    4.0378052   3.6819551   0.0550937
O   -0.9450209   2.7269172   5.7916514
H   -1.6249147   2.6178238   5.1270506
H   -1.4175565   2.7056733   6.6235830
O    0.3562047  -0.6018522   3.7785223
H    1.0331948  -0.8112695   3.1353426
H   -0.4564113  -0.5825042   3.2734163
O    1.3655928   1.2734764   0.5152754
H    2.0892488   1.8941600   0.4320589
H    1.7651649   0.4882662   0.8889577
O    2.2556468   4.7093593   2.8078255
H    2.0481259   5.6029760   3.0802874
H    1.4126739   4.2563217   2.8100153
O   -1.4254241   0.8337527  -0.0476041
H   -0.4827599   0.9986547  -0.0410655
H   -1.6650723   0.8498480  -0.9739738
O    4.6165178   1.0149939   2.4589776
H    5.5674122   0.9352286   2.5317012
H    4.4829329   1.7107659   1.8156210
O   -2.1871169  -0.3997686   2.3833280
H   -2.7762543  -1.1479294   2.2883342
H   -2.0116384  -0.1175026   1.4858959
O   -2.6134822   2.2594553   3.5148445
H   -2.6536993   1.3665997   3.1727294
H   -3.3796046   2.6941396   3.1407359
O    3.0330129   2.4285889   4.5355663
H    2.8315523   3.2324726   4.0569893
H    3.6034719   1.9354736   3.9462744
O    0.1901683   2.7353063   2.7873429
H    0.4553794   2.1917817   2.0456588
H   -0.7584509   2.6209366   2.8411250
O    2.5685094  -1.0019011   1.9593386
H    2.9084404  -1.8529846   1.6837393
H    3.3473931  -0.4963507   2.1908776
O    0.9870159   1.2457698   5.2738123
H    0.7311933   0.5376443   4.6530880
H    1.7596733   1.7430709   4.9453649
H    0.2365775   1.8404106   5.4620413
40
   Energy =    -791.0843292      kJ/mol
O    0.6099511  -0.3760281   0.2018498
H   -0.1752898  -0.8966683   0.0339757
H    0.7804564   0.0739759  -0.6253598
O    1.3477006   1.4041939  -1.9280959
H    2.1055895   1.7990428  -1.4973407
H    1.5946054   1.3568802  -2.8514868
O   -2.3323008   1.6424154   2.3017269
H   -2.7522675   1.5165615   1.4510566
H   -2.4539104   2.5720237   2.4937966
O   -0.9460886   2.6529533  -0.6357015
H   -0.2568247   2.2699081  -1.1779587
H   -1.6801258   2.0441653  -0.7158132
O    3.4330552   2.4758713  -0.2002122
H    3.5373882   1.7120328   0.3668121
H    4.3205408   2.8173829  -0.3078708
O   -1.8398252  -1.1433556   2.8848066
H   -2.1308868  -0.2326940   2.9275828
H   -2.0594430  -1.5056635   3.7429163
O   -3.1781342   0.8348693  -0.3466381
H   -4.0253919   0.8229303  -0.7914562
H   -2.9175346  -0.0849230  -0.3028062
O    1.3969347   3.4142312   1.6953535
H    2.0983688   3.2768308   1.0589868
H    0.8542265   4.1013667   1.3091362
O    3.1699658   0.1703981   1.4764569
H    2.4171054  -0.3065325   1.1277597
H    3.6433281  -0.4774155   1.9981052
O   -0.6307084   5.2140724   0.5888005
H   -0.8433838   4.4651764   0.0322260
H   -0.7117527   5.9726738   0.0110402
O   -2.4159526   4.4231829   2.7853979
H   -2.3979022   5.0014600   3.5477109
H   -1.8331350   4.8425243   2.1526834
O   -1.9368720  -1.7673575   0.0958607
H   -1.9721610  -1.7423292   1.0518834
H   -2.1427572  -2.6747822  -0.1278421
O    0.1276550   1.3135122   1.9896127
H    0.3013521   0.6681119   1.2786462
H    0.6233966   2.1415751   1.8456065
H   -0.8280185   1.4848479   2.0871724
40
   Energy =    -790.8974859      kJ/mol
O    3.6230520   1.0266398  -0.2368795
H    4.3591664   0.4470110  -0.4318598
H    3.9235286   1.5552634   0.5021213
O    5.4772774  -1.1518616  -0.8761392
H    6.2099324  -1.1449206  -1.4917850
H    4.7615462  -1.5634329  -1.3600700
O    0.2086586   0.9116663   1.9344730
H   -0.1814773   0.3620007   2.6138204
H    0.6553728   1.6074037   2.4163933
O    3.3853177  -0.2658040   3.0127616
H    3.9684783  -0.9309110   2.6475116
H    3.7794891   0.5668678   2.7536522
O    3.0415951  -2.3001363  -1.8428994
H    2.6306097  -2.7537118  -2.5785702
H    2.5936934  -2.6427932  -1.0697102
O    1.6636364   2.8465588   3.6666474
H    1.2615171   3.6247465   4.0521021
H    1.6958180   2.2134172   4.3835487
O    1.7728041   0.3848095   5.3078137
H    2.3627800   0.0425711   4.6365071
H    2.2033082   0.1728382   6.1358147
O    4.8413875  -2.3942212   1.6816110
H    5.5027839  -3.0044281   2.0072697
H    5.2040206  -2.0639252   0.8598731
O    2.0855199  -2.6508298   0.8716256
H    2.9554429  -2.7036062   1.2669734
H    1.4881152  -2.9156873   1.5707746
O   -0.6874439  -0.7538417   4.2040176
H    0.0379269  -0.4465947   4.7474215
H   -1.4627114  -0.6424684   4.7539336
O    0.2177195  -3.2224020   2.9061068
H   -0.4669965  -3.8906983   2.9259903
H   -0.1646932  -2.4738549   3.3635881
O    4.1613958   2.4446976   2.2110311
H    4.8381305   3.0915461   2.4096981
H    3.3809585   2.7687280   2.6602226
O    1.5887989  -0.2764877   0.2802216
H    1.7890065  -1.1937622   0.5461353
H    1.0558513   0.1807492   0.9577811
H    2.4040390   0.2194501   0.0762242
40
   Energy =    -790.7776678      kJ/mol
O    1.5667001   0.7140388  -3.3092325
H    1.1781050   1.5882019  -3.3353847
H    1.9724010   0.6063367  -4.1692664
O   -2.2842378   0.4702215   2.6361058
H   -2.9859932   0.5141591   3.2853055
H   -1.5251264   0.1529530   3.1249226
O    0.3492638   3.4726119   1.8186865
H    0.9063708   2.9843117   2.4245296
H    0.9351393   3.7259977   1.1056671
O    2.7320354   1.2704098  -0.5933042
H    2.5922666   1.0123017  -1.5041808
H    1.9753081   0.9177341  -0.1255063
O   -0.3037922  -0.9258371  -1.7569775
H    0.3366453  -0.5935236  -2.3856736
H   -0.6550510  -1.7157043  -2.1675605
O    4.1548180   1.9850973   1.8316215
H    5.0728914   1.7186540   1.8763460
H    3.8467065   1.6432406   0.9925432
O    0.2883248   3.3147461  -2.7934200
H    0.8112762   3.7236247  -2.1040786
H   -0.0079486   4.0459893  -3.3350441
O    1.9983898   1.9305681   3.7149405
H    2.7977073   1.8982749   3.1896788
H    2.2525003   2.3998171   4.5093488
O    0.2552599  -0.3851230   3.6470218
H    0.5639873  -1.0875070   4.2190319
H    0.8718529   0.3319000   3.7937945
O   -1.6435358   1.6631801  -1.3238213
H   -1.0815102   2.2414054  -1.8392182
H   -1.2947914   0.7862197  -1.4824691
O    0.4072102   0.2306378   0.7961419
H    0.1128716  -0.4217778   0.1608703
H    0.3797836  -0.2246936   1.6374339
O    2.0174168   4.0836731  -0.5323130
H    2.7714342   4.6697777  -0.4707461
H    2.3973408   3.2054902  -0.5497420
O   -1.6873690   2.3101592   1.0716584
H   -1.9206716   1.5756169   1.6701591
H   -0.8589224   2.7444537   1.3495977
H   -1.6364115   2.0096419   0.1446858
40
   Energy =    -789.8632797      kJ/mol
O    2.2792549   3.5251317  -1.0683588
H    2.8626009   3.7250076  -1.8002114
H    2.8676811   3.3225375  -0.3413365
O    0.7374509   0.4364860   2.9048944
H    0.7911734   1.3740820   2.7208324
H    1.3971862   0.0421752   2.3347018
O    0.8780800   3.3312066   2.5600924
H    0.3287857   3.5391134   3.3156728
H    0.5789446   3.9284760   1.8747906
O    0.1950510   5.0450187   0.2763179
H    0.8671794   4.6778424  -0.2975081
H    0.2529936   5.9903316   0.1389230
O   -0.9595474   3.5803355   4.8243648
H   -0.9234764   4.1657660   5.5805534
H   -0.8502126   2.7044113   5.1940320
O   -2.3019814   3.5894093   0.2000439
H   -2.5895321   3.5511876   1.1120225
H   -1.5357364   4.1625749   0.2142228
O   -2.0742284   0.2297659   2.0842099
H   -1.1964370   0.1782764   2.4619432
H   -2.4878073   0.9636814   2.5382713
O    0.6761949   1.0497377  -0.8483512
H    1.1462335   1.8621462  -1.0351867
H    1.3054413   0.5145292  -0.3651825
O    2.7834277  -0.1594516   0.8190998
H    3.2784691   0.6327533   1.0269379
H    3.4514158  -0.8325586   0.6903749
O    3.4876779   2.6346218   1.4557119
H    2.7213067   2.9060030   1.9605671
H    4.2333013   2.9703283   1.9529021
O   -3.0641235   2.9100561   2.9227040
H   -2.4862072   3.1962091   3.6297969
H   -3.9473159   3.0526402   3.2625456
O   -0.7189753   0.8059441   5.3961492
H   -0.1058804   0.4851056   4.7350679
H   -0.6891246   0.1476929   6.0901705
O   -1.6725932   1.2139772  -0.1721932
H   -1.9304633   2.1533285  -0.1146796
H   -0.7457729   1.1178727  -0.4619407
H   -1.8299092   0.7508192   0.6721538
40
   Energy =    -789.6127170      kJ/mol
O   -3.1039604   1.7184759  -2.9013773
H   -3.1816125   1.8371216  -1.9549395
H   -3.1375884   2.6060355  -3.2576894
O    0.5548017   2.1303696  -0.6036817
H    0.3268355   1.5293410  -1.3126579
H    1.4253544   2.4539688  -0.8344907
O   -5.1566337  -0.7685869   1.8300072
H   -4.5477574  -0.9061673   2.5553985
H   -5.3852313   0.1592694   1.8817472
O   -1.0794243   1.4865122   1.6586876
H   -0.8532193   0.5786199   1.8597206
H   -0.4397794   1.7522309   0.9983096
O   -0.6340185   0.1684641  -2.4587342
H   -0.2881741  -0.2405722  -3.2517867
H   -1.4124732   0.6410829  -2.7528278
O   -5.3652140   2.1423905   2.0236852
H   -4.7043595   2.3394678   2.6872236
H   -6.0630073   2.7772712   2.1845025
O   -2.9698260   2.1432938   3.7153368
H   -2.6577030   2.8056298   4.3315685
H   -2.2713384   2.0730549   3.0649270
O   -1.8295434  -1.6010961  -0.4509792
H   -1.3999505  -1.5047518   0.3987378
H   -1.3528637  -1.0059893  -1.0293178
O   -5.2250399  -0.2181842  -2.2890008
H   -4.6096107   0.4230527  -2.6438434
H   -5.6422262  -0.6020500  -3.0600092
O   -0.8542623  -1.3545248   2.2663813
H   -1.5645567  -1.3335404   2.9073905
H   -0.1920954  -1.9217098   2.6609539
O   -3.1380194  -0.7854957   4.0069823
H   -3.3408961  -1.1037625   4.8864131
H   -3.0808746   0.1649224   4.1033730
O   -3.4341736   1.4253674  -0.1017135
H   -4.1215575   1.7661581   0.4703148
H   -2.6480843   1.4219004   0.4440913
O   -4.2851396  -1.4796849  -0.3728190
H   -4.6522424  -0.9678876  -1.1181275
H   -3.3095914  -1.4865610  -0.3938923
H   -4.6189446  -1.1493983   0.4825585
40
   Energy =    -789.5091177      kJ/mol
O   -1.3950260   3.1531682  -2.6897554
H   -1.0577836   3.6278619  -3.4492189
H   -1.8823163   3.8104427  -2.1933788
O   -2.0133333   1.1877659   1.3732600
H   -1.8131235   2.1223172   1.4220564
H   -2.7600037   1.1334828   0.7771157
O   -4.8853620   3.4262803   0.2687699
H   -5.7891725   3.5994208   0.5314487
H   -4.8628462   2.4857958   0.0931759
O   -2.8209602   0.6122670  -2.8250225
H   -2.3608093   1.4494223  -2.8823235
H   -3.1061100   0.4337623  -3.7209449
O   -4.3733928   0.6535410  -0.3379577
H   -3.9848031   0.6130294  -1.2115755
H   -4.3344185  -0.2469695  -0.0163789
O   -1.4393814  -1.2816061  -1.1060788
H   -2.1313425  -1.5794365  -0.5158770
H   -1.8880937  -0.7185939  -1.7365753
O    0.5295098  -0.6395632   2.4225224
H   -0.3269924  -0.8350747   2.8020360
H    1.1156009  -1.2925044   2.8046432
O    0.4917964   2.3051657  -0.5560794
H   -0.0108410   2.5377233  -1.3365432
H    0.1412090   2.8704463   0.1319595
O   -1.0618231   3.9455299   1.3018077
H   -1.6273642   4.4551986   0.7219350
H   -0.8491447   4.5450577   2.0167802
O   -2.7743305   4.9523224  -0.8546788
H   -3.0448817   5.8511869  -1.0409471
H   -3.5697526   4.5229210  -0.5404029
O   -3.5710709  -1.9944914   0.7567918
H   -3.9775483  -2.8562791   0.8459508
H   -3.2046061  -1.8117657   1.6217577
O   -2.2870838  -0.9431567   3.2235364
H   -2.3098956  -0.1032651   2.7653738
H   -2.6848654  -0.7625106   4.0749987
O    0.4249790  -0.1038845   0.0045735
H   -0.3346622  -0.5463711  -0.4189079
H    0.4173719   0.8564471  -0.1683165
H    0.4561543  -0.2915634   0.9616473
40
   Energy =    -788.5493965      kJ/mol
O    4.4100371   0.3354147   2.1215431
H    5.1799055   0.6108207   1.6242449
H    3.7403708   0.1748213   1.4570071
O   -2.1322761   0.7458937   4.5767872
H   -2.9500555   0.7379683   5.0738036
H   -2.3709184   1.1196252   3.7287154
O   -0.8127786  -2.2457878   2.1235308
H    0.0160895  -2.5940294   1.7955723
H   -1.1466975  -1.7069214   1.4066121
O    2.0424554  -0.4084090   0.4972891
H    1.4470775  -0.0186574   1.1371876
H    2.0065792  -1.3475869   0.6775918
O    2.6727453   1.8664192   3.9525860
H    3.3774097   1.5578972   3.3832763
H    3.0439593   2.6240806   4.4042504
O    0.0304953   0.2803704  -1.6254700
H    0.8269744   0.1089174  -1.1233981
H    0.3372854   0.4203155  -2.5210962
O    3.7658225  -2.2335364   3.4384119
H    4.4924395  -2.6818258   3.8707493
H    4.1662895  -1.4656646   3.0311646
O   -2.0672035  -0.5471520   0.1061581
H   -1.4389143  -0.2929988  -0.5694972
H   -2.7852022  -0.9566649  -0.3761574
O   -2.3591166   1.7304056   1.9032513
H   -2.7516140   2.4862158   1.4667334
H   -2.3822340   1.0353218   1.2458509
O    1.7387357  -0.7223235   4.9925508
H    2.0217353   0.1612659   4.7579614
H    2.3851213  -1.2974541   4.5835744
O    0.3842237   0.8896086   2.4696356
H   -0.3981859   1.4116424   2.2930934
H    0.9659175   1.4828005   2.9446168
O    1.8488490  -3.2019475   1.4382593
H    2.0476626  -4.0692035   1.0858513
H    2.4935306  -3.0722764   2.1335451
O   -0.6030016  -1.1992449   4.3421754
H   -1.1935421  -0.4279974   4.4350455
H   -0.6641843  -1.5870671   3.4488466
H    0.3184045  -0.9692844   4.5664844
40
   Energy =    -788.2661619      kJ/mol
O   -3.4483895  -1.5374576  -0.5188666
H   -4.2396461  -1.5578062   0.0190462
H   -3.5057436  -0.7111822  -0.9982734
O   -3.1352290   0.9777176  -1.8977017
H   -2.2866411   0.7762528  -2.2916075
H   -3.6308063   1.3999363  -2.5991188
O   -1.9691803  -0.9315636   3.3128437
H   -2.9009605  -0.8670572   3.5213525
H   -1.6007533  -0.0967287   3.6012247
O   -2.3844298   1.4242518   0.8655377
H   -2.7982404   1.4347450   0.0026924
H   -3.0740387   1.7077409   1.4654749
O   -0.4886209   0.0315009  -2.7161733
H    0.0607548   0.1313271  -3.4933942
H   -0.6824771  -0.9049000  -2.6784317
O   -4.8467414  -0.4069980   3.8020864
H   -5.3101138  -0.5168854   4.6321840
H   -4.6795584   0.5334742   3.7436635
O   -3.7757204   2.2655407   3.3621778
H   -2.8846957   2.2518239   3.7110879
H   -4.1162277   3.1253760   3.6083265
O    0.4492834  -0.1902523   0.0645285
H    0.5126807   0.6763965   0.4654675
H    0.2687360  -0.0145199  -0.8587114
O   -1.3163454  -2.6410420  -2.1359440
H   -2.1498448  -2.5336834  -1.6781185
H   -1.3117069  -3.5568643  -2.4136115
O    0.2082532   2.4206679   1.4883606
H    0.4465816   3.2908690   1.1692981
H   -0.6870891   2.2883474   1.1773868
O   -0.9945199   1.7222173   4.1008605
H   -0.4244690   1.8347150   4.8612797
H   -0.4504589   1.9725422   3.3544113
O   -5.6594615  -1.5275324   1.2316855
H   -6.3692296  -2.1606220   1.3378837
H   -5.4871395  -1.2098699   2.1178272
O   -1.4422712  -1.5105577   0.9720220
H   -1.6583207  -1.2441870   1.8855618
H   -2.2310463  -1.4813781   0.3982904
H   -0.7178446  -0.9684681   0.6066035
40
   Energy =    -788.1629178      kJ/mol
O    4.6656667  -2.6335236   1.5876374
H    4.6248765  -1.6782996   1.6292837
H    5.3895375  -2.8165732   0.9890097
O    0.1831209   1.5177173   2.9894880
H   -0.7332317   1.5231122   2.7135893
H    0.6792415   1.4783255   2.1720751
O   -0.8775310  -2.3112232   3.6420805
H   -1.3072912  -2.1516283   2.8020288
H   -0.3574393  -3.1016842   3.4988068
O    1.8133525  -3.0330086   0.8585078
H    2.7513709  -2.9421124   1.0249727
H    1.4928636  -3.5721694   1.5813105
O    4.0828902   0.1789256   2.0454936
H    3.3612109   0.5451492   1.5346994
H    4.6704727   0.9193401   2.1951075
O    0.2707169  -1.1289123  -0.5465561
H    0.2743842  -1.3487984  -1.4779464
H    0.8053461  -1.8092142  -0.1376401
O    3.6531215  -3.8444663   4.0249809
H    4.2834029  -4.2844788   4.5950561
H    4.1531565  -3.6254300   3.2389533
O   -2.1238404  -1.5360760   1.1378775
H   -1.4172097  -1.4086998   0.5051852
H   -2.7991298  -2.0081488   0.6510687
O   -2.5264805   1.1986601   2.1606246
H   -2.5787463   0.2943494   1.8518502
H   -3.3778888   1.3632209   2.5654392
O    2.8650454  -1.0248510   4.4166499
H    3.1250281  -1.9445962   4.3683895
H    3.3063585  -0.6118534   3.6746748
O    1.7676309   1.1526700   0.5533315
H    1.2793280   0.4540807   0.1181481
H    1.7877944   1.8648497  -0.0856088
O    0.9197907  -4.5358025   3.2752938
H    0.6980169  -5.4591493   3.3940299
H    1.7892364  -4.4461675   3.6650129
O    0.4788596  -0.4303598   4.4629144
H   -0.0743527  -1.1781199   4.1679625
H    1.4230034  -0.6757155   4.4869685
H    0.3318245   0.3594984   3.9091181
40
   Energy =    -788.0322743      kJ/mol
O    0.5668768   1.9476481   2.4773535
H    0.8692107   2.8063985   2.1824073
H    1.0444619   1.7922724   3.2919835
O    1.4842437   4.2820768   0.9720300
H    1.1253110   5.1692161   0.9704495
H    1.1431898   3.8841779   0.1712741
O    1.5248017  -1.9479923   1.7842747
H    1.6590470  -1.9740236   2.7314557
H    2.3876443  -2.1345679   1.4147569
O    4.0745111   0.7928737   2.5965744
H    3.4833331   0.9408894   3.3344437
H    4.0747855   1.6225350   2.1195908
O    0.8339277   2.6361923  -1.2897431
H    1.5452740   2.0161958  -1.4492482
H    0.3430657   2.6541671  -2.1110729
O    1.8512724  -1.8510351   4.7254352
H    1.2647523  -2.4010260   5.2444299
H    2.6545094  -2.3652508   4.6464168
O    5.8529774  -1.4019924   2.2950861
H    6.7760963  -1.1782615   2.4119073
H    5.3844235  -0.5868455   2.4735349
O    4.0807393   3.0002533   0.7288295
H    3.3084113   3.5609512   0.7993894
H    4.8026387   3.6064308   0.5637195
O    2.9939154   0.7378668  -0.7123008
H    3.5067746   1.4188640  -0.2774795
H    3.4692298  -0.0726873  -0.5308358
O    3.9746743  -1.8746647   0.1261721
H    4.2180593  -2.5975531  -0.4517963
H    4.7005364  -1.8089347   0.7463777
O    4.1682149  -3.2393366   3.8372904
H    4.6391689  -4.0260488   4.1114023
H    4.8325219  -2.6991091   3.4098542
O    2.0955471   1.0284969   4.7393809
H    1.9633135   0.0872773   4.8510551
H    2.1945709   1.3639098   5.6301916
O    1.0066302   0.2329176   0.7632606
H    1.1650894  -0.6285693   1.1932798
H    0.8237897   0.9295053   1.4216834
H    1.7499948   0.4809866   0.1818345
40
   Energy =    -787.9125511      kJ/mol
O    2.9431095   2.1962364  -1.2704151
H    3.6857229   2.7525896  -1.5046108
H    3.0617049   2.0184426  -0.3375830
O    3.6517940  -1.3784503   1.0984725
H    3.1722724  -1.7465350   1.8403781
H    3.5829056  -0.4310586   1.2148970
O    0.9600557  -3.6179495  -0.9726693
H    0.1756600  -3.2002369  -1.3277622
H    0.7241400  -3.8456234  -0.0735811
O    0.1334417   2.2165542  -1.9669784
H    1.0418201   2.4254773  -1.7500659
H   -0.3319276   3.0478131  -1.8759213
O    3.1330418   1.5144448   1.5551869
H    3.6161097   2.0182120   2.2099504
H    2.3027730   1.3019260   1.9810282
O    0.1058348  -0.1139002  -0.1174084
H    0.0548225   0.6605615  -0.6772817
H   -0.3760245  -0.7879335  -0.5963049
O   -0.0578772  -0.0142067  -3.8144048
H   -0.2087231   0.1758396  -4.7401365
H   -0.1499768   0.8324419  -3.3778787
O    0.4164037  -4.1662002   1.7672440
H    0.9077277  -3.6048855   2.3667253
H    0.4516411  -5.0342444   2.1686278
O    1.9104110  -2.1850384   3.3461466
H    1.4061824  -1.3738356   3.2865233
H    2.1174407  -2.2706477   4.2765556
O    2.6709735  -0.3554392  -2.6843494
H    2.7870635   0.4912538  -2.2536692
H    1.8180139  -0.2910330  -3.1134915
O    0.6479007   0.3661812   2.6383683
H    0.3417083   0.1657085   1.7541125
H   -0.1146240   0.7441258   3.0760499
O   -1.1880473  -2.0320686  -2.0291206
H   -2.0719378  -2.3241344  -2.2511259
H   -0.9301427  -1.4714428  -2.7605815
O    2.9749562  -2.2295592  -1.1091901
H    2.1767717  -2.7879531  -1.0518883
H    2.8489977  -1.4945701  -1.7385637
H    3.2419777  -1.9014836  -0.2298429
40
   Energy =    -787.8551260      kJ/mol
O    4.6874290  -1.6304116   1.3347872
H    4.5385113  -0.7383963   1.0217638
H    5.3793583  -1.5420497   1.9899796
O    0.0586856  -3.1612798  -0.4213829
H    0.6950005  -2.7980765  -1.0370436
H   -0.4430675  -3.7907950  -0.9388824
O    4.0017576   0.7689668   0.0074531
H    3.0768841   0.8373945  -0.2287205
H    4.3205078   1.6711844  -0.0084508
O    4.6233097  -2.8258588  -1.3275131
H    5.4504114  -2.6881119  -1.7887938
H    4.7730164  -2.4645570  -0.4540715
O    1.9930419  -1.9069951  -2.2378701
H    1.7817642  -1.0381252  -1.8968745
H    2.8842938  -2.0742325  -1.9320059
O    2.9585130  -5.1769294  -1.3062401
H    2.3889385  -5.0327904  -2.0616606
H    3.6008301  -4.4689781  -1.3519010
O   -0.3850544  -6.0901046   0.7574640
H   -0.5928965  -6.9842157   1.0280529
H   -0.7073804  -6.0308189  -0.1416703
O    2.1834514  -2.9150457   2.0272912
H    3.0028735  -2.4532996   1.8506868
H    1.5033574  -2.2543634   1.8975903
O   -0.0394581  -1.0035322   1.4421196
H   -0.2862379  -1.7436645   0.8879038
H   -0.7713125  -0.9055648   2.0509239
O    1.1904952   0.5303692  -0.7591029
H    0.7104517   0.1545328  -0.0214333
H    0.6200244   1.2251850  -1.0871964
O   -1.0875954  -5.4262838  -1.9501231
H   -0.4374868  -5.2217238  -2.6219603
H   -1.9073484  -5.5286532  -2.4332139
O    1.1391610  -4.3692786  -3.5261779
H    1.3623746  -3.4631169  -3.3142864
H    1.3224427  -4.4486314  -4.4621065
O    1.9052006  -5.1090412   0.9298959
H    2.3170162  -5.1082699   0.0452531
H    1.9448693  -4.2245775   1.3401836
H    0.9888272  -5.4424508   0.8940685
40
   Energy =    -787.7534371      kJ/mol
O   -3.6149821  -3.0906319   1.2952277
H   -4.1827674  -3.1283351   2.0646753
H   -3.7204730  -2.1993560   0.9630375
O   -1.6794595   0.3509983  -1.7798140
H   -1.3909671  -0.5306260  -2.0151053
H   -2.1070706   0.6819089  -2.5694330
O   -1.6526783  -0.6326037   3.9820592
H   -2.5569814  -0.5173554   4.2732724
H   -1.3992457   0.2253234   3.6420825
O   -3.0784884  -0.4020590   0.6855382
H   -2.7125463  -0.0710641  -0.1344496
H   -3.3988402   0.3784284   1.1372741
O   -0.5901947  -2.3062182  -2.0892743
H   -0.0546968  -2.6787307  -2.7895084
H   -1.0292808  -3.0603443  -1.6964021
O   -4.5195536  -0.1259806   4.5441011
H   -4.8933180   0.2856402   5.3230233
H   -4.5213429   0.5660875   3.8831247
O   -3.9051230   1.8356143   2.4339158
H   -2.9928559   2.0906311   2.5702477
H   -4.3484067   2.6495828   2.1955757
O    0.2824851  -1.5538871   0.6243514
H    0.1095357  -1.8590991  -0.2660336
H    0.3211077  -0.6007455   0.5476664
O   -1.7806121  -4.3598989  -0.5061338
H   -2.5031922  -4.0934769   0.0619759
H   -1.8440491  -5.3140840  -0.5429810
O    0.1556261   1.4014094   0.2078927
H    0.8912373   1.8797152  -0.1741424
H   -0.4244805   1.2231344  -0.5320705
O   -1.0303890   1.9799203   2.7997551
H   -0.4532552   2.5767377   3.2757560
H   -0.5869963   1.8331248   1.9644676
O   -5.0245966  -2.8938460   3.7521386
H   -5.6526167  -3.3491584   4.3126140
H   -4.9847570  -2.0065462   4.1084573
O   -1.3622662  -2.3921291   2.2700254
H   -1.4880493  -1.7083735   2.9547462
H   -2.2153331  -2.6726908   1.8882563
H   -0.7456992  -2.0902139   1.5765718
40
   Energy =    -787.6707202      kJ/mol
O    4.0841054   2.2571181   2.2539760
H    4.7064197   2.9820318   2.1985106
H    3.2404563   2.6476559   2.0268472
O    3.7177824  -2.2183573   3.0030165
H    3.0204631  -2.6789555   3.4693279
H    3.8319109  -1.4016520   3.4886279
O    1.2596644  -2.7964385  -0.2417868
H    0.6096856  -2.1075745  -0.3790646
H    0.8793469  -3.3527589   0.4377112
O    1.4266785   2.8575174   1.3187473
H    1.3198599   2.6208074   0.3976559
H    0.8412884   3.6042149   1.4436976
O    3.9072204   0.3305583   4.4404910
H    4.0222128   0.9920683   3.7585581
H    4.6513089   0.4603587   5.0281436
O    1.0030070   0.0029826   2.0123210
H    0.9660679  -0.1669486   2.9533897
H    1.1409575   0.9475666   1.9446312
O    1.3746603   1.5893058  -1.2950114
H    0.7081004   0.9129802  -1.1761294
H    1.3314725   1.8073042  -2.2258512
O    0.2388819  -4.3220304   1.9354658
H    0.1306181  -5.2724116   1.9655617
H    0.5848310  -4.0928484   2.7978150
O    1.4153915  -3.3761183   4.4501136
H    1.4385310  -3.9085854   5.2449688
H    1.1680468  -2.5029246   4.7537658
O    3.7858989   0.4341634  -0.0952590
H    3.9543074   1.0230029   0.6401034
H    3.0311763   0.8177897  -0.5414382
O    1.1767840  -0.5058278   4.9546243
H    2.0566539  -0.1298303   4.9721173
H    0.7000710  -0.0318361   5.6357468
O   -0.5250608  -0.4318505  -0.3759558
H   -1.4770608  -0.4858391  -0.2945157
H   -0.2143270  -0.3106421   0.5210416
O    3.4088898  -1.9158186   0.5762198
H    2.5498493  -2.2580907   0.2646353
H    3.5335467  -0.9830517   0.3181651
H    3.5090235  -2.0335221   1.5397055
40
   Energy =    -787.5803196      kJ/mol
O   -1.5625301  -1.1847455  -1.1017109
H   -1.5216363  -0.6958229  -0.2800457
H   -1.0975041  -0.6342931  -1.7314761
O    2.4606718   0.1896533  -1.5948216
H    2.9324021   1.0223125  -1.5955414
H    1.6960570   0.3469597  -2.1484189
O   -1.2402886  -4.1978546   1.5474507
H   -0.3934046  -4.5971446   1.7454565
H   -1.3420179  -3.5121443   2.2072263
O    1.3965214  -1.1353868   0.8164222
H    1.7759637  -0.6767330   0.0670815
H    0.5736204  -0.6772642   0.9861542
O    0.0102897   0.1987496  -3.1743293
H    0.1064382  -0.6899490  -3.5161210
H   -0.3694970   0.6945650  -3.8994364
O   -1.0827622  -2.0466584   3.5910357
H   -1.4468438  -2.1121492   4.4736493
H   -0.1386368  -2.1440882   3.7134529
O    1.8369439  -2.4249070   3.3278646
H    1.8339982  -1.9293389   2.5091737
H    2.5636780  -2.0553827   3.8290239
O    3.1537319  -2.5033900  -2.4272387
H    4.0285278  -2.5936971  -2.8046350
H    3.0966892  -1.5827797  -2.1721424
O    0.4368909  -2.6085280  -3.5644090
H    1.3538532  -2.7298566  -3.3188265
H    0.2797815  -3.2697257  -4.2381935
O    1.5143910  -4.3087808  -0.9514615
H    1.7510840  -4.4784491  -0.0398473
H    2.1892026  -3.7076699  -1.2663365
O    1.5957142  -4.9586604   1.8809271
H    1.8249063  -4.2231462   2.4486781
H    1.9964951  -5.7194883   2.3008875
O   -1.2321342  -0.0180028   1.5087745
H   -1.3262473  -0.6084903   2.2559816
H   -1.5835432   0.8169198   1.8174283
O   -0.8529907  -3.5358614  -0.8182675
H   -1.0856407  -3.7801453   0.0973661
H   -1.0587030  -2.5991632  -0.9984469
H    0.0819050  -3.7371761  -1.0122469
40
   Energy =    -787.3228040      kJ/mol
O   -1.5671561  -2.0899429  -1.2679706
H   -0.9653863  -2.4948511  -0.6436519
H   -1.0591109  -2.0134753  -2.0753702
O    0.5443740  -0.7162263   2.0346152
H    0.5195059  -1.6024034   1.6741669
H    0.8926617  -0.8269879   2.9190804
O   -2.8180067   1.4483936  -2.5312319
H   -2.8403231   2.3592717  -2.2385645
H   -2.0279209   1.3884389  -3.0679079
O    2.0449953   0.1653866  -0.3813264
H    1.6811405   0.9610602  -0.7690948
H    1.5494534   0.0452601   0.4285249
O    0.5284504  -3.1938320   0.4836850
H    1.2410460  -3.1005836  -0.1482672
H    0.5681576  -4.1103894   0.7560767
O    0.2321935  -1.7848602  -3.5927420
H    0.1993254  -2.4307684  -4.2981309
H    1.0239706  -2.0054531  -3.1025593
O    1.0421593   2.5610163  -1.8113123
H    0.6125723   2.1300116  -2.5499199
H    1.7458176   3.0733609  -2.2090803
O    2.3639202  -2.3483590  -1.6712789
H    2.3724874  -1.4768943  -1.2758964
H    3.2873025  -2.5567347  -1.8119769
O   -1.6407147   0.9963220   1.2840920
H   -1.2468924   1.8464276   1.0889622
H   -0.9164992   0.4679612   1.6190517
O   -2.7753549   4.0732175  -1.4199603
H   -2.1406491   4.0416478  -0.7044164
H   -3.4839152   4.6239838  -1.0876201
O   -0.5218294   3.5261481   0.4260696
H   -0.0491637   4.1971285   0.9182319
H    0.0608636   3.3070702  -0.3007900
O   -0.2993636   1.0632736  -3.9435146
H   -0.2775017   1.2705120  -4.8775518
H   -0.1074259   0.1266673  -3.9013255
O   -2.7954129  -0.0738542  -0.6037167
H   -2.8493505   0.5410733  -1.3594551
H   -2.3403892  -0.9007989  -0.8513081
H   -2.3702057   0.3477675   0.1667505
40
   Energy =    -787.0109929      kJ/mol
O    2.2117950   3.6204037  -2.4979695
H    2.4906491   4.3941534  -2.0086811
H    2.5642677   3.7533257  -3.3777116
O    3.4855671   1.3094565   3.8486417
H    4.3364119   0.9410135   4.0856315
H    3.6811012   1.9345853   3.1509084
O    0.9219613   4.1419153   1.1737028
H    0.3651472   4.0336858   1.9444788
H    0.3718663   3.8674718   0.4402674
O   -0.4576414   3.4404657  -1.3372266
H   -1.1154434   3.9260166  -1.8346078
H    0.3327294   3.4883944  -1.8746911
O   -0.6359305   3.6514093   3.5910717
H   -0.0416661   3.3039466   4.2558806
H   -1.1367306   4.3274635   4.0471431
O   -0.9289237   0.7885316  -0.2975343
H   -0.8807557   1.6675234  -0.6729067
H   -1.2184490   0.9284429   0.6038264
O    1.3910195  -0.2740047   2.5738039
H    0.5658396   0.1415387   2.8233095
H    2.0597276   0.2134418   3.0545083
O    3.0582541   1.4705821  -0.6829965
H    2.8178820   2.1015401  -1.3612034
H    3.3600431   2.0085770   0.0486702
O    3.6267432   3.1914518   1.6553720
H    2.7421151   3.5410778   1.5502713
H    4.2012990   3.9357282   1.4770759
O    2.7773403   5.6500014  -0.5168761
H    2.0790830   5.4046599   0.0898327
H    2.7669582   6.6069418  -0.5198150
O   -1.2732158   0.9897621   2.5792222
H   -1.2051633   1.8556048   2.9811384
H   -2.0005560   0.5693342   3.0375539
O    1.1122446   2.1873591   5.2763105
H    1.9839546   1.9601529   4.9532775
H    1.1693897   2.0682644   6.2241512
O    1.3519565  -0.1143747   0.1087331
H    0.4593257   0.2000703  -0.1290070
H    2.0419468   0.4826857  -0.2371250
H    1.4396548  -0.2366379   1.0728629
40
   Energy =    -786.6051877      kJ/mol
O    1.7813079   3.0138946   3.7830787
H    0.9637763   3.3693459   3.4350159
H    2.4644873   3.5607831   3.3957414
O   -1.5890162   1.3349240   4.1353893
H   -1.9523369   1.1327633   4.9973524
H   -1.1042328   0.5474410   3.8890016
O    5.2519191   1.7133055   3.3240149
H    5.9864898   1.3063869   3.7830078
H    4.9911927   1.0667021   2.6684410
O    0.6449487   1.7959628   0.7957427
H    0.1312610   2.4361696   1.2877910
H    1.4178544   2.2804075   0.5062926
O   -0.7936462   3.5815860   2.5899507
H   -1.2093222   2.9146177   3.1360440
H   -1.4436613   4.2813959   2.5299691
O    4.1188300   4.2056490   2.4869886
H    4.6033761   4.9931405   2.7338156
H    4.6397424   3.4838111   2.8383452
O    3.6994521   0.3174054   1.2935217
H    3.5714058   1.0710354   0.7177636
H    3.3599723  -0.4255196   0.7948563
O    0.0484660  -0.7873655   2.9794055
H    0.5678716  -1.5811641   3.1057107
H   -0.1846829  -0.7987178   2.0513085
O    2.2683703  -2.6215568   3.0136275
H    2.4491395  -2.6409021   2.0740533
H    2.5714897  -3.4710593   3.3334951
O   -0.2113673  -0.7858586   0.0385581
H   -0.0117928   0.1461506   0.1244665
H   -0.9894959  -0.8139883  -0.5178373
O    2.4284502  -2.0019615   0.1427654
H    1.5383808  -1.6956676  -0.0298954
H    2.6412476  -2.5556105  -0.6082615
O    3.2305151   2.8779111   0.0632321
H    3.4853629   3.3228075  -0.7448341
H    3.5740607   3.4345227   0.7618100
O    2.1507788   0.6322105   3.2499410
H    1.9773073   1.5750458   3.4320255
H    1.3193583   0.1346250   3.1344666
H    2.7395722   0.5224027   2.4795838
40
   Energy =    -786.5918130      kJ/mol
O    3.7476513  -1.2947118   2.4043329
H    4.5070332  -1.8378164   2.1940290
H    3.8239064  -0.5399536   1.8209150
O   -0.2119914  -0.9529681   5.0699914
H   -0.6257586  -0.1982862   5.4884446
H    0.7269741  -0.7977235   5.1704614
O   -2.0175737   1.2107536   2.0210138
H   -2.7606589   0.9774844   2.5771263
H   -1.5916790   1.9338215   2.4810551
O    3.2005201   1.0090148   0.7029837
H    2.6469974   0.7282239  -0.0254532
H    3.7211115   1.7278710   0.3450988
O    2.6150410  -0.4112796   4.9354191
H    3.2428988  -0.3231649   5.6522745
H    3.1105394  -0.8324619   4.2333235
O    1.2819927   1.3093164   2.9358054
H    1.7524863   0.8371177   3.6224753
H    1.8727817   1.2891608   2.1832011
O    1.3739158  -0.1995885  -1.1653116
H    0.4725535   0.1211593  -1.1425490
H    1.4822150  -0.5473690  -2.0502813
O   -3.6431951   0.0752854   4.0785890
H   -4.4632979  -0.2845458   4.4159378
H   -3.1980584   0.4225029   4.8513403
O   -0.6908269   3.1368696   3.8302071
H    0.1095131   2.6819516   3.5687560
H   -0.4786791   4.0657372   3.7404874
O    1.0172644  -1.7511495   1.2929808
H    1.8916858  -1.7148466   1.6801766
H    1.1170730  -1.3361575   0.4364347
O   -1.7377233   1.3668053   5.9130336
H   -1.4103696   2.0664713   5.3480927
H   -1.8866850   1.7909299   6.7578887
O   -1.2962008   0.6718856  -0.7351155
H   -2.0673126   0.7348322  -1.2983878
H   -1.6182417   0.8956124   0.1378605
O   -0.8649814  -0.9721191   2.6793174
H   -1.2563126  -0.1211342   2.4056931
H   -0.1119788  -1.2158798   2.1085692
H   -0.6064762  -0.9572512   3.6201359
40
   Energy =    -786.4889903      kJ/mol
O   -2.2534664  -0.2983520   2.1062704
H   -2.5060659  -1.1897961   1.8667455
H   -2.6685902  -0.1518049   2.9560042
O    0.6656981  -2.5382247  -1.6965811
H    0.9340789  -2.6288665  -2.6106965
H   -0.2448963  -2.2473401  -1.7419162
O   -1.9812613  -1.4604402  -1.5248453
H   -2.1410513  -0.5622496  -1.2357570
H   -2.3101324  -2.0044863  -0.8095069
O   -2.3747207   1.2404291  -0.3637151
H   -2.4108252   0.9019187   0.5306889
H   -3.1168980   1.8417368  -0.4224781
O   -1.1796184  -0.8303133  -4.3586797
H   -1.5652529  -1.1055899  -3.5271990
H   -0.4980912  -1.4791003  -4.5331712
O    0.2962824   1.6316144  -1.3432660
H    0.2405508   1.7278874  -2.2937799
H   -0.6142214   1.6320192  -1.0485900
O    1.3308272  -2.4946194  -4.5094225
H    1.7832905  -3.0084758  -5.1780627
H    1.9044415  -1.7443210  -4.3549229
O    0.6297336  -0.9023863   1.7214427
H   -0.2558432  -0.6079954   1.9334310
H    0.5660086  -1.8570046   1.6992093
O    0.3130357  -3.7419728   0.9728035
H    0.5849856  -3.5485407   0.0758763
H    0.8349476  -4.5043457   1.2222968
O   -2.5180551  -2.9746769   0.9658548
H   -1.6573812  -3.3891450   1.0233695
H   -3.1384316  -3.6914888   1.0968700
O    0.3283002   1.6106876  -4.2162389
H    0.1308645   2.2172986  -4.9296067
H   -0.2488930   0.8631356  -4.3707229
O    2.5446379  -0.0967984  -3.4214306
H    3.4092812   0.3041584  -3.5078992
H    1.9379905   0.5703894  -3.7418845
O    1.4415573  -0.4062140  -0.5711167
H    1.0390044   0.4052664  -0.9339338
H    1.1642542  -0.5572740   0.3521761
H    1.2450872  -1.1805304  -1.1314910
40
   Energy =    -786.4543975      kJ/mol
O   -1.5752769  -2.1011936  -1.2948979
H   -1.0447381  -2.5798657  -0.6583030
H   -0.9712430  -1.9045782  -2.0106748
O    0.7088270  -0.7338499   1.7565926
H    1.1666772  -0.7726013   2.5960703
H    0.5401212  -1.6489925   1.5332015
O   -2.9248069   1.4593804  -2.4809082
H   -2.9722146   2.3561419  -2.1501171
H   -2.1780445   1.4639111  -3.0793868
O    1.7767597  -0.0507311  -0.9078947
H    1.6232682   0.8634147  -1.1458636
H    1.4070418  -0.1349208  -0.0292184
O    0.2944423  -3.3647803   0.5764232
H    1.1057632  -3.3939680   0.0697105
H    0.1888123  -4.2550997   0.9111245
O    0.4832165  -1.2397817  -3.2475270
H    0.9843049  -0.9205004  -2.4973129
H    1.0284722  -1.9306523  -3.6233531
O    1.1036176   2.6272408  -1.9783394
H    1.7891831   3.1636922  -2.3759209
H    0.5763976   2.3254934  -2.7178250
O    2.5963178  -2.8512536  -1.0912028
H    2.6093806  -1.8997173  -0.9899145
H    3.5180850  -3.1074345  -1.0673722
O   -1.5302910   1.0023259   1.2330072
H   -1.1493708   1.8520527   1.0122917
H   -0.7840701   0.4687403   1.5055730
O   -2.8901904   4.0358817  -1.2591401
H   -3.5685990   4.5668832  -0.8424262
H   -2.1775777   4.0134877  -0.6207571
O   -0.4397791   3.5266473   0.3251526
H    0.0230949   4.2154149   0.8018057
H    0.1210531   3.3371979  -0.4267965
O   -0.5019958   1.3572524  -4.0965111
H   -0.2073730   0.4530648  -3.9893042
H   -0.5649806   1.4780253  -5.0437693
O   -2.7891808  -0.0886003  -0.5811709
H   -2.3421280  -0.9132306  -0.8500839
H   -2.3264836   0.3386955   0.1641580
H   -2.8877588   0.5232569  -1.3348942
40
   Energy =    -786.4543974      kJ/mol
O    0.6654379  -1.9824938   3.3215332
H   -0.2525387  -1.8649776   3.0778940
H    0.6625459  -2.7376690   3.9093710
O   -1.5710611  -1.0128930  -0.5540061
H   -1.7536146  -1.1701540   0.3721658
H   -2.1307238  -0.2721173  -0.7861273
O    1.5550592   1.4771338  -0.7804918
H    2.1230493   1.6736782  -0.0357712
H    0.8024683   2.0573955  -0.6675554
O    1.4329934   0.8444502   3.6325988
H    1.2777518  -0.0994815   3.6053195
H    1.5664675   1.0386247   4.5601397
O   -1.9512233  -1.1398710   2.3839421
H   -1.7677137  -0.2006870   2.3943752
H   -2.8540423  -1.2110630   2.6932977
O   -1.0924143   1.6563394   2.3159138
H   -0.2440015   1.5246584   2.7386514
H   -0.8843406   2.1008122   1.4943296
O    4.4817925  -0.8005252   1.0927112
H    4.2540644   0.1256212   1.1717311
H    5.3035731  -0.8042126   0.6022886
O   -0.8668281   2.9678802  -0.3176378
H   -0.9726103   3.8926933  -0.5398588
H   -1.6473123   2.5447893  -0.6749749
O   -3.2185148   1.3764095  -0.9680994
H   -3.6602086   1.4715290  -0.1244703
H   -3.9223287   1.4294403  -1.6143849
O    2.0127087  -2.1845453   0.7457501
H    1.6150888  -2.1946130   1.6161801
H    2.8834315  -1.8124168   0.8843624
O   -3.9712884   1.5632064   1.8143013
H   -3.1103509   1.8025378   2.1568775
H   -4.5856854   2.1014565   2.3129539
O    3.2231243   1.8400210   1.5586288
H    2.7079552   1.5664222   2.3173091
H    3.7137556   2.6026140   1.8645438
O    0.8457702  -0.8738533  -0.9700544
H    1.3255610  -1.4214799  -0.3203687
H   -0.1198609  -0.9431577  -0.8478284
H    1.1414404   0.0555044  -0.9375132
40
   Energy =    -786.3344908      kJ/mol
O    2.9631197   0.7989583   4.6102998
H    3.3449598   0.9592137   5.4730673
H    3.6095412   1.1434806   3.9944306
O    6.4772901  -1.3038754  -1.7336197
H    6.9632938  -0.9931918  -2.4972475
H    5.7145273  -1.7504794  -2.1004833
O    1.2853584  -2.5684839   0.1547846
H    0.8020668  -2.5453570   0.9804634
H    1.8406833  -3.3448184   0.2238518
O    2.9242219  -1.7500172   3.1123369
H    2.9661932  -0.9757690   3.6732553
H    1.9914981  -1.9577171   3.0600086
O    4.5939155   1.5509362   2.3329425
H    4.8970125   0.8008387   1.8217309
H    5.2327627   2.2395628   2.1498606
O    5.0173701  -3.3852387   2.1673705
H    5.5915273  -3.7564754   2.8369808
H    4.3279989  -2.9421778   2.6616535
O    0.2370828   0.6611673   3.5760640
H    1.0130083   0.7766347   4.1242047
H   -0.4099349   1.2606514   3.9473297
O    3.3893789  -4.5382030   0.0420715
H    3.4697024  -5.4889578  -0.0318522
H    3.9884525  -4.3014316   0.7498153
O    3.9125586  -2.5987515  -2.0926745
H    3.7447572  -3.3321950  -1.5012740
H    3.3555861  -2.7706785  -2.8516699
O    1.8814362   1.3415665   1.2017962
H    1.2775313   1.1677958   1.9235675
H    2.6907444   1.6219166   1.6287333
O    5.1344324  -0.8369234   0.7259421
H    5.6677632  -0.9582016  -0.0593611
H    5.2123774  -1.6652796   1.1988076
O    0.0269295  -2.1304781   2.7136948
H   -0.6792197  -2.6263145   3.1276404
H   -0.1236264  -1.2256812   2.9866907
O    2.7671812  -0.5916067  -0.0794440
H    2.3922883   0.1525503   0.4283662
H    3.6919829  -0.7663935   0.1781932
H    2.2173428  -1.3930132   0.0077976
40
   Energy =    -786.1258550      kJ/mol
O    0.8681217   2.9240555  -4.5380570
H    1.6538432   3.4346317  -4.3436222
H    0.6536590   3.1495980  -5.4430364
O    3.6929342  -0.4773920  -2.6707454
H    4.1606001   0.3527295  -2.5810901
H    4.2797618  -1.0283236  -3.1883930
O    1.7182248   4.2869981  -1.2413831
H    0.8627842   4.4898150  -0.8633116
H    1.9763547   3.4657621  -0.8233022
O   -1.0410214   4.3301574  -0.1204882
H   -1.6648960   4.9242682   0.2962421
H   -0.7473659   3.7563702   0.5868915
O    2.8237641   1.8739313   0.0568018
H    3.5668825   2.0269884  -0.5264647
H    2.6873684   0.9271462   0.0277250
O   -1.3610435   2.8827495  -2.6095067
H   -1.2728320   3.4346755  -1.8326877
H   -0.6312370   3.1419128  -3.1717060
O   -0.3320779  -0.0015154   0.1119897
H    0.5119231  -0.4525452   0.1027363
H   -0.1912354   0.7588903   0.6757253
O    1.0575149   0.1505455  -3.7322565
H    1.1343106   1.0304974  -4.1005475
H    1.9385114  -0.0567764  -3.4212680
O    4.7667886   2.1723371  -2.1763976
H    4.3945287   2.8851807  -2.6951730
H    5.6852446   2.4148196  -2.0602423
O    3.2878264   4.3215144  -3.5903017
H    2.7843423   4.5018115  -2.7966720
H    3.6155467   5.1774140  -3.8657766
O    0.4111372   2.4490007   1.6158940
H    0.5261005   2.5324566   2.5622923
H    1.3017559   2.3909228   1.2705296
O    2.3448544  -1.0517634  -0.1524099
H    2.6873932  -1.8080277   0.3235972
H    2.7999783  -1.0721286  -0.9940148
O   -0.8895404   0.4815389  -2.2458189
H   -1.1559021   1.4141018  -2.3533531
H   -0.1358937   0.2591278  -2.8243821
H   -0.6934003   0.2742047  -1.3126912
40
   Energy =    -786.0852771      kJ/mol
O    0.7925237   2.2713089  -2.3906611
H    0.4025743   2.5169680  -1.5519464
H    1.7251066   2.1705406  -2.2009614
O    4.6038900  -2.9834118  -0.6177947
H    5.2197005  -3.7154687  -0.5909365
H    4.2727800  -2.9158523   0.2775561
O    0.5810076  -3.3179439  -1.2088099
H   -0.0967787  -2.7575658  -1.5862134
H    0.5115104  -3.1755802  -0.2650122
O   -0.6331768   2.7519147   0.1826862
H   -0.2084006   3.2544338   0.8775898
H   -1.4615998   3.2062472   0.0305397
O    3.6299902   1.4959343  -2.0086536
H    4.5179419   1.8215256  -1.8624229
H    3.4779402   0.8832665  -1.2893691
O   -0.3465071  -0.1761531   0.1910632
H   -0.5167518   0.7646984   0.2318845
H   -0.7313190  -0.4534473  -0.6401281
O    0.0138943   0.2605852  -4.2391981
H   -0.2293938   0.6197761  -5.0922186
H    0.1908050   1.0292023  -3.6971819
O    0.3670726  -2.5526972   1.6681504
H   -0.2948655  -2.8970846   2.2673888
H    0.0114006  -1.7141764   1.3744982
O    3.2723041  -2.4296638   1.8524233
H    2.3360254  -2.5934122   1.9638687
H    3.6049823  -2.3249317   2.7436066
O    2.7268291  -0.7845195  -3.6522615
H    3.0973642  -0.0271291  -3.1995862
H    1.8620848  -0.4923467  -3.9398440
O    2.5445412  -0.5097474  -0.2931968
H    2.8251716  -1.0054164   0.4758352
H    1.6063679  -0.3741834  -0.1616496
O   -1.3086091  -1.4016650  -2.2782030
H   -2.1844705  -1.6548802  -2.5690642
H   -0.9487734  -0.9004355  -3.0097346
O    2.7555376  -2.8327090  -2.2790614
H    2.7545819  -1.9926122  -2.7754706
H    3.4879006  -2.8630450  -1.6349265
H    1.8954442  -2.9893408  -1.8455971
40
   Energy =    -786.0104964      kJ/mol
O    3.8941462   2.2630724  -1.7970907
H    3.9232992   3.1438729  -1.4240064
H    4.5777360   2.2637889  -2.4668338
O    2.6484254   2.9576355   3.1310623
H    3.5629371   3.1676318   2.9428571
H    2.2144102   2.9919510   2.2788273
O    1.1272164   3.2711664   0.6550014
H    0.2864857   3.2801962   1.1121027
H    0.9647134   2.7566419  -0.1353837
O    1.0364505   1.7475222  -1.8513323
H    0.6316322   1.8777962  -2.7086549
H    1.9739585   1.8558174  -2.0100840
O   -1.2384327   3.1826152   2.4116504
H   -0.7981596   3.1967520   3.2612450
H   -1.8887017   3.8825647   2.4670769
O    0.5054412  -0.4721025  -0.0891053
H   -0.2788310  -0.2129930   0.3942482
H    0.6141710   0.2091985  -0.7523232
O    0.8313052   0.1706740   3.5965937
H   -0.0285662   0.1420565   3.1774834
H    0.8384749   1.0010240   4.0723235
O    4.1576045   0.9037963   0.8277538
H    4.0991981   1.2346770  -0.0683254
H    4.6105798   1.5955489   1.3095659
O    5.3251077   3.3896085   1.9240236
H    4.9865857   4.0072823   1.2761555
H    6.1674011   3.7583425   2.1894069
O    3.5969954   4.6482436  -0.1150298
H    2.7311507   4.3598900   0.1730959
H    3.4830990   5.5747399  -0.3259408
O   -1.5297757   0.3522444   1.8033719
H   -1.6320030   1.2895887   1.9670376
H   -2.4061250  -0.0103314   1.9314420
O    0.3782322   2.8875524   4.8144847
H    1.2355590   3.0952366   4.4433927
H    0.4448385   3.1490567   5.7326516
O    2.2680689  -0.4262777   1.6560955
H    1.6208351  -0.4856270   0.9282551
H    3.0218646   0.1443636   1.4145457
H    1.8456605  -0.1247376   2.4824310
40
   Energy =    -785.9257349      kJ/mol
O   -1.6609112   2.8123099  -2.0012266
H   -1.9058256   2.7860546  -2.9259854
H   -1.2669147   3.6762746  -1.8821342
O    1.3418999   2.3830110   1.4553327
H    1.5052350   1.9392935   2.2873710
H    0.5503994   2.8982684   1.6098902
O   -1.0641914   4.0648417   1.4734827
H   -1.8021175   3.5244093   1.1919705
H   -0.8499190   4.5959598   0.7067675
O   -3.1453058   2.2209746   0.4420359
H   -4.0912814   2.3362958   0.3543858
H   -2.8080846   2.3223966  -0.4478218
O   -0.6984891   3.9302774   4.3223525
H   -0.8068125   4.7561780   4.7935269
H   -0.8567813   4.1548492   3.4056397
O   -1.9562454   0.1530664   2.0721668
H   -2.4175176   0.8602419   1.6216316
H   -1.7301726   0.5204974   2.9264131
O    1.7842154  -1.2933516   1.9226122
H    1.8683077  -0.7136782   2.6794203
H    2.0872766  -2.1445742   2.2379301
O    0.4569102   1.0340897  -0.9995180
H    0.8733894   1.6081106  -0.3569479
H   -0.2076308   1.5827084  -1.4157559
O    2.2563397   4.0584289  -0.7460885
H    3.1814436   4.1030693  -0.9870059
H    2.2456880   3.5639812   0.0732157
O   -0.3120203   5.2303422  -1.1436182
H    0.6120535   4.9868279  -1.0922413
H   -0.3037082   6.1425010  -1.4330117
O    1.7164370   0.7589628   3.9040118
H    2.3189374   1.0510303   4.5877816
H    0.8476196   0.8526863   4.2941700
O   -1.0796848   1.1488419   4.6502097
H   -1.5443285   0.9047857   5.4504560
H   -1.0645591   2.1056207   4.6642367
O   -0.2109759  -0.7391427   0.5915835
H    0.0324336  -0.0698230  -0.0754612
H    0.5668592  -1.0259129   1.1062882
H   -0.9226651  -0.4153465   1.1753986
40
   Energy =    -785.8301702      kJ/mol
O    5.0917125  -1.1961781  -3.1487680
H    5.5097922  -1.5135936  -3.9489605
H    4.4782822  -1.8899652  -2.9074923
O   -0.8606223  -3.2585880  -3.1266082
H   -0.2836095  -3.9151768  -2.7369950
H   -0.9165541  -3.5060515  -4.0493675
O   -0.4130060  -1.3701933   0.3162604
H    0.2193097  -0.7564730   0.6895907
H   -0.1491216  -2.2239966   0.6586579
O    3.6891004  -1.3657454   0.5929299
H    4.3892618  -0.8200664   0.2353552
H    3.0113609  -0.7436279   0.8565399
O    5.4660091   0.4907162  -0.8820293
H    6.3694893   0.7555415  -0.7104419
H    5.5184517  -0.0386412  -1.6775679
O    3.1194330  -3.9706192   1.6731904
H    3.7675987  -4.3179684   2.2856290
H    3.4601243  -3.1112749   1.4255857
O    2.9251719   1.8666876  -1.1214151
H    3.8355450   1.5765603  -1.0675800
H    2.9804401   2.7762148  -1.4139164
O    0.3431822  -4.0461687   1.1412060
H   -0.1741224  -4.5009030   1.8056335
H    1.2389574  -4.0700461   1.4771643
O    0.9538641  -4.8632814  -1.5966370
H    1.2309330  -5.7778610  -1.6479030
H    0.7049262  -4.7392971  -0.6809356
O    1.6771105  -0.1509918  -2.8550369
H    2.2144313  -0.9152731  -2.6476445
H    2.0839611   0.5666913  -2.3700061
O    2.8797490  -2.6448867  -1.9210292
H    3.0892067  -2.3555636  -1.0331830
H    2.3315563  -3.4195395  -1.7975424
O    1.5348274   0.6083912   1.1180710
H    1.3994894   1.1908229   1.8652712
H    1.8769293   1.1778812   0.4292323
O   -0.5066029  -1.0425152  -2.1175410
H   -0.5132570  -1.1537411  -1.1481236
H    0.3274313  -0.6378810  -2.4222436
H   -0.6771327  -1.8886727  -2.5726483
40
   Energy =    -785.8209168      kJ/mol
O    4.3057211  -0.5706529   2.1863702
H    5.0261769  -0.7036986   1.5706645
H    4.1632134   0.3756776   2.1875642
O   -1.2767342   1.8471016   3.1057760
H   -0.6121666   1.8397873   2.4171922
H   -1.8665110   1.1289269   2.8772161
O   -1.0136121  -1.3784345   5.1832310
H   -1.5742088  -1.3821281   4.4076222
H   -0.3099045  -1.9920507   4.9731781
O    1.4770142  -1.4289044   1.9278396
H    2.4186554  -1.2660201   1.8765382
H    1.3632949  -1.9238248   2.7389949
O    3.3772313   2.1848049   2.5312188
H    2.5829087   2.1343736   1.9998436
H    3.6908164   3.0806690   2.4089766
O   -1.0343875  -1.7814482   0.4890771
H   -1.0750565  -2.5988136  -0.0070188
H   -0.1569155  -1.7763679   0.8710041
O    3.7687538  -1.4777855   4.8996156
H    4.5199164  -1.6415912   5.4695048
H    4.1538806  -1.2852849   4.0449390
O   -2.5678286  -0.8138220   2.7758732
H   -3.5099337  -0.9563084   2.6865036
H   -2.1918378  -1.1920960   1.9812720
O   -1.3416147   0.9824224  -0.5175995
H   -1.7030549   1.1600761  -1.3857305
H   -1.3794169   0.0299506  -0.4326308
O    2.2452627   1.0552260   4.9881808
H    2.7482787   0.2441678   5.0589678
H    2.6234379   1.5066621   4.2338333
O    0.9781892   1.3846035   1.1863423
H    0.3740150   1.3536734   0.4448113
H    1.0850156   0.4699148   1.4466961
O    1.2998810  -2.9518160   4.4771621
H    2.1354345  -2.5950381   4.7778467
H    1.3629218  -3.8904031   4.6530351
O   -0.1996837   0.9697775   5.1641031
H    0.7736001   1.0263013   5.1227608
H   -0.6127464   1.3952594   4.3891644
H   -0.4973009   0.0456144   5.2617359
40
   Energy =    -785.7983241      kJ/mol
O    1.8845350  -0.0288633   0.6460543
H    2.7184547  -0.4507983   0.8519666
H    1.2787976  -0.3588474   1.3094124
O   -2.1106243   0.8989966   1.0047926
H   -3.0438490   0.8829093   0.7934064
H   -1.6718272   0.8044637   0.1595873
O    4.9151519   1.6648700   0.5068394
H    5.3592236   2.1692371  -0.1745309
H    5.1927115   2.0732884   1.3265993
O    1.6049819   1.3221140   3.7798695
H    0.9838002   0.6521224   3.4950962
H    2.4232002   0.8460524   3.9203527
O   -0.1868769  -0.6198192   2.5568321
H   -0.9206182  -0.1917778   2.1160879
H   -0.5702455  -1.3994225   2.9582028
O    4.5367509  -1.0557309   1.3077776
H    5.0464989  -1.7364432   0.8688710
H    4.8545189  -0.2364803   0.9286958
O    5.4093572   2.5037511   3.2629308
H    5.1214242   1.6896063   3.6753797
H    6.1569362   2.7874135   3.7887755
O   -0.4115538   3.2659321   1.3088665
H   -1.0767907   2.5787746   1.3424187
H   -0.3059970   3.5418969   2.2191151
O   -0.2810165   0.6780017  -1.1904515
H    0.5269104   0.3154809  -0.8275687
H   -0.1991531   0.5475239  -2.1349753
O    0.7061291   4.0042617   3.9209284
H    0.4290581   4.3375826   4.7741459
H    0.9472526   3.0930461   4.0864487
O    3.1618124   3.9489384   2.2359950
H    3.8768564   3.5415494   2.7244595
H    2.4941918   4.1322216   2.8967077
O    4.2066005  -0.0419265   4.0296826
H    4.4267387  -0.6654578   4.7214911
H    4.3708912  -0.5186275   3.2162848
O    1.8561645   2.4874867   0.6828857
H    0.9337295   2.7472578   0.8667833
H    2.4793068   2.9494141   1.2749181
H    1.9690097   1.5196326   0.7349439
40
   Energy =    -785.6901748      kJ/mol
O   -1.5069100   1.1372256   2.6179152
H   -1.9438748   0.3337243   2.3363152
H   -0.8344087   0.8418849   3.2314028
O    2.7584022   0.6353348   2.5332866
H    3.6308167   0.5790206   2.9226102
H    2.1596548   0.4801847   3.2635477
O   -1.2713752   1.4414520  -1.4364213
H   -1.6124342   0.5511124  -1.3538057
H   -0.5827038   1.3738581  -2.0974917
O    0.7779827  -0.6534371   0.7620553
H    1.5801044  -0.2390127   1.0793950
H    0.9689089  -0.8793748  -0.1480824
O    0.5824817  -0.0290528   4.3832974
H    0.5162026  -0.0427898   5.3379019
H    0.3882785  -0.9274105   4.1166706
O   -2.6788033  -1.4664853   1.7679201
H   -1.9614226  -1.9598578   2.1651603
H   -3.4653653  -1.7953251   2.2027026
O    0.5603788  -1.6448760  -2.0456460
H   -0.3604547  -1.7222181  -1.7967783
H    0.8057654  -2.5243074  -2.3324161
O   -0.1212193  -2.4416565   2.8269244
H    0.2854858  -3.3079184   2.8212185
H    0.2821842  -1.9826964   2.0903971
O    1.7990152   2.7885272   0.8826379
H    2.2277388   2.1559706   1.4587624
H    2.2410118   2.6834639   0.0403482
O    0.9577930   0.9403353  -3.3191687
H    0.9244260   0.9401463  -4.2755880
H    0.9502224   0.0140014  -3.0789617
O    2.9453924   2.3417986  -1.6845272
H    2.3455386   1.9407124  -2.3131420
H    3.4301465   2.9895891  -2.1956360
O   -2.1822509  -1.3268243  -1.1242882
H   -2.3779255  -1.3961035  -0.1900703
H   -2.9982090  -1.5740189  -1.5589818
O   -0.6292401   2.4492436   0.7198984
H    0.3352277   2.5832326   0.7834145
H   -0.8758202   2.0472685  -0.1343848
H   -0.9640416   1.9219448   1.4695981
40
   Energy =    -785.6584097      kJ/mol
O   -0.6117508   0.9803984   2.9837806
H   -0.6963519   1.1028040   3.9291434
H   -0.1351996   1.7541483   2.6836785
O   -0.9061473   2.3892456  -2.4579702
H   -0.4070490   2.5133949  -3.2650260
H   -0.3610178   1.8100191  -1.9258219
O    0.7496703   0.9236965  -0.5197533
H    0.5770188   0.1703457   0.0446095
H    0.8282305   1.6622176   0.0837914
O    0.1812099  -1.3006093   1.3669219
H    0.7680762  -1.9138348   1.8089556
H   -0.0874808  -0.6895142   2.0526473
O    1.3895883  -0.1609624  -3.1188196
H    2.3075608  -0.1144848  -3.3853109
H    1.3827666   0.1758886  -2.2230875
O   -1.7929827  -2.0724851  -0.5806333
H   -1.3231154  -2.2308050  -1.3991752
H   -1.1036968  -1.9249980   0.0666562
O   -3.3983727   0.9017547  -2.7562700
H   -3.2690187   0.2225819  -3.4179671
H   -2.5922173   1.4168856  -2.7808622
O   -2.8612359   1.4202315   1.1211842
H   -2.1967901   1.2434792   1.7868581
H   -2.6013232   2.2586278   0.7398859
O   -1.8465787   3.8696850  -0.1359316
H   -1.6270874   3.5309362  -1.0036436
H   -2.4063697   4.6264159  -0.3086847
O    0.5205084   3.1584573   1.4172384
H   -0.1952031   3.5938106   0.9545552
H    1.1445214   3.8588785   1.6066298
O   -2.8272036  -1.2926044  -4.4735731
H   -3.3172099  -1.9357713  -4.9855119
H   -2.0758792  -1.7786019  -4.1342070
O   -0.4506059  -2.3978860  -3.1333464
H   -0.0169697  -3.1917711  -3.4456881
H    0.2175716  -1.7163875  -3.2037013
O   -3.4518677  -0.2573332  -0.5756946
H   -3.4799199   0.1710498  -1.4519861
H   -2.8229616  -1.0033653  -0.5657551
H   -3.2481403   0.3874879   0.1277871
40
   Energy =    -785.5442583      kJ/mol
O   -1.2014387  -1.9611884  -1.6458793
H   -0.3523780  -1.8117891  -2.0613636
H   -1.8414830  -1.7150878  -2.3134338
O    4.0970936  -1.0251471   0.7615308
H    3.7478578  -0.3148714   0.2235772
H    5.0259399  -1.0633904   0.5343015
O   -1.1233797  -3.1441994   2.2962854
H   -0.4646465  -3.8087781   2.0956440
H   -0.9312257  -2.8802841   3.1958835
O    0.3113514   0.5562948   1.2176716
H    0.6500586   0.4887604   2.1101781
H    1.0922350   0.6390501   0.6706583
O    2.4421108   0.7906440  -0.7923944
H    2.1319595   0.1771858  -1.4582220
H    2.5350567   1.6219849  -1.2572435
O   -0.1697995  -2.3849262   4.9826518
H   -0.6483683  -2.5916230   5.7852100
H    0.5895349  -2.9671369   4.9997743
O    3.2722570  -1.5774647   3.4942483
H    3.6230201  -1.3380674   2.6366321
H    2.5935030  -0.9250834   3.6661286
O    1.6292219  -2.5491122   0.2457655
H    2.4503065  -2.1637246   0.5509670
H    1.5526101  -3.3681661   0.7347773
O    1.5870182  -1.5474527  -2.4205227
H    2.0762323  -2.0308967  -3.0859568
H    1.7174101  -2.0487819  -1.6158375
O    1.1619624  -4.9127103   1.8835334
H    1.5938768  -4.8096904   2.7312881
H    1.2166307  -5.8501809   1.6991112
O    2.2162718  -4.0357474   4.4593344
H    2.6890381  -3.2614289   4.1547459
H    2.8179513  -4.4582690   5.0719588
O    0.9333645   0.1584320   4.0207498
H    0.8843175   0.8566629   4.6733747
H    0.4686412  -0.5763971   4.4206368
O   -1.2771822  -1.2572404   0.7225641
H   -0.6151466  -0.5664536   0.9141573
H   -1.2364869  -1.5380872  -0.2110603
H   -1.1806999  -2.0178967   1.3261192
40
   Energy =    -785.1885120      kJ/mol
O    2.0627903   1.0476387  -3.4591052
H    2.9906146   0.9213825  -3.2614876
H    1.7392780   1.5999788  -2.7476900
O    5.4513032   0.3556540  -0.0826526
H    5.6251977  -0.5550322   0.1545451
H    6.0833518   0.8611631   0.4280591
O   -0.4157223  -1.5468057  -1.4114814
H   -0.7001344  -0.7457553  -0.9718460
H   -0.1478767  -2.1283405  -0.7001957
O    2.5316438   0.2037724   0.0770613
H    3.4799471   0.3316828   0.0625327
H    2.1767628   0.9963730  -0.3250521
O    4.7398627   0.0495602  -2.8579402
H    5.1213573   0.2302440  -1.9990651
H    5.4662141   0.1609969  -3.4710036
O   -1.0893940   0.8584361   0.1808711
H   -0.6678295   0.5313431   0.9753174
H   -1.9787249   1.0807519   0.4556756
O    0.6794996  -0.4701057   2.1446889
H    1.4077823  -0.2150060   1.5786679
H    0.9610531  -0.2204448   3.0246028
O    3.1398846  -3.9215400  -0.1055045
H    2.2853802  -3.6908195   0.2584208
H    3.1069891  -4.8722361  -0.2101279
O    3.3463046  -2.5423225  -2.6739382
H    3.9800518  -1.8279989  -2.6110289
H    3.3673378  -2.9578988  -1.8121348
O    5.6235649  -2.4463510   0.2937262
H    6.3270154  -3.0420067   0.5510256
H    4.8346276  -2.9879093   0.3057172
O    0.5062983  -3.1257730   0.9215278
H    0.5638392  -2.3509961   1.4803310
H   -0.0773668  -3.7191010   1.3939136
O    1.0052673   2.4074777  -1.1409525
H    0.8982362   3.3551410  -1.0613917
H    0.2076949   2.0432288  -0.7574785
O    1.2684562  -1.2955504  -3.1859873
H    0.5904238  -1.3903518  -2.4906670
H    1.5143045  -0.3602569  -3.3162572
H    2.0519795  -1.8446846  -2.9943405
40
   Energy =    -785.1585079      kJ/mol
O    4.0746538  -2.7109422   0.6263796
H    3.9270362  -1.7662394   0.5864171
H    4.6954956  -2.8865626  -0.0804190
O   -0.3846248   1.5375923   4.8155104
H   -1.1557651   1.9032162   5.2485382
H   -0.6319637   1.4816635   3.8927176
O   -0.9496908  -2.5497114   3.9185825
H   -0.3875008  -3.2922291   3.6984435
H   -1.4360579  -2.3706149   3.1140809
O    1.2217027  -3.5516440   0.5070008
H    2.1514309  -3.3261975   0.4818893
H    1.0933470  -3.9432470   1.3707271
O    3.2391301   0.0613083   0.9186038
H    2.4434039   0.2553837   0.4236233
H    3.7569292   0.8642948   0.8643077
O   -0.7233600  -2.0332896  -0.8764471
H   -0.9508131  -2.4651852  -1.6996011
H   -0.0711219  -2.6081476  -0.4764783
O    3.7205701  -3.6028086   3.3555584
H    4.5001472  -3.9016973   3.8232938
H    4.0197059  -3.4603924   2.4577351
O   -2.3540184  -1.7527112   1.5394961
H   -1.9736130  -1.9252856   0.6784728
H   -3.2994215  -1.7879892   1.3952055
O   -0.5749846   0.4864814   2.2266493
H   -1.2383152  -0.1743670   2.0288536
H   -0.1184253   0.6235734   1.3968236
O    2.6715374  -0.8637322   3.6534038
H    3.0565650  -1.7383911   3.6026410
H    2.7835720  -0.5012519   2.7748211
O    0.7328738   0.4843210  -0.4609144
H    0.2687222  -0.3066296  -0.7344317
H    0.5208841   1.1312365  -1.1335300
O    0.9829240  -4.6094740   3.3084634
H    0.8975756  -5.5255740   3.5717651
H    1.9007184  -4.3964623   3.4761855
O    0.5230897  -0.7942231   4.8437076
H   -0.0880341  -1.4582168   4.4724587
H    1.3787393  -0.7984771   4.3746327
H    0.1227663   0.0956792   4.8428919
40
   Energy =    -785.0451302      kJ/mol
O    3.2260593   0.1472898   1.1216499
H    2.7244273   0.9454706   1.2863439
H    4.0460069   0.4549288   0.7357803
O    0.7233237  -3.7396768   2.1931072
H    1.4629224  -3.2076456   2.4860028
H    0.1388839  -3.7749740   2.9500983
O   -2.6574481  -2.4582073   0.1101403
H   -2.9991402  -2.4908577   1.0034665
H   -3.0175314  -1.6500930  -0.2547468
O   -1.1192493   1.1154933   0.2679761
H   -1.9018271   0.9404015  -0.2542941
H   -1.1974522   0.5296259   1.0206348
O    2.8575145  -1.9510469   3.0802343
H    3.7133264  -2.3186232   3.3000637
H    3.0474427  -1.2719161   2.4332722
O   -0.9976795  -0.7227456   2.4258501
H   -0.4409195  -0.7652516   3.2030649
H   -1.7743283  -1.2308138   2.6593766
O    1.3401514   2.2734163   1.4219356
H    0.4772600   2.0754740   1.0584956
H    1.3719184   3.2292517   1.4568771
O   -3.2465387  -2.5672674   2.9289949
H   -2.6733335  -3.0523085   3.5223095
H   -4.0935453  -2.5509385   3.3741515
O   -1.0535670  -3.5789864   4.5726655
H   -0.5377061  -2.8425515   4.9003884
H   -1.0317110  -4.2212497   5.2817998
O    0.9800692  -0.7473861  -0.6076661
H    1.7699094  -0.5019222  -0.1262607
H    0.3520934  -0.0535428  -0.4074687
O    0.6617312  -1.2394006   4.8306148
H    1.4915825  -1.3693611   4.3720208
H    0.8530481  -0.5698728   5.4871067
O   -3.5069777   0.0438896  -1.1920762
H   -3.3828230  -0.0556830  -2.1357511
H   -4.3598029   0.4695237  -1.1061917
O   -0.2069598  -2.7941474   0.1061655
H    0.2707625  -1.9837479  -0.1531018
H    0.1268912  -3.1470827   0.9524313
H   -1.1702208  -2.6421116   0.1407940
40
   Energy =    -784.9690225      kJ/mol
O    4.4318988  -4.2043264  -2.1175572
H    4.3924072  -3.2483678  -2.1384088
H    5.1484056  -4.4275549  -2.7113909
O   -0.4446764   0.2678570  -0.0260520
H   -0.4629636   1.1432348   0.3602516
H   -1.3549213   0.0915077  -0.2631307
O   -0.8147438  -3.7316114   0.2739395
H   -1.3649823  -3.6715970  -0.5067571
H   -0.2943445  -4.5235072   0.1400102
O    1.6313580  -4.9930858  -2.7728431
H    2.5469510  -4.7474116  -2.6417518
H    1.3685428  -5.3900001  -1.9426392
O    3.9733883  -1.3520444  -1.8252381
H    4.4243557  -0.5410598  -2.0592972
H    3.0525242  -1.1789066  -2.0198760
O   -0.1972078  -3.0758494  -3.8114675
H    0.4274071  -3.7550728  -3.5577689
H   -0.1398405  -3.0420733  -4.7661504
O    3.6488449  -5.0362649   0.5448019
H    4.0506212  -4.9007263  -0.3131353
H    4.3398789  -5.4360317   1.0725422
O   -2.4724376  -3.2866423  -2.0658738
H   -1.8100224  -3.2556309  -2.7558707
H   -3.1474655  -3.8724736  -2.4079121
O   -2.9268233  -0.6422915  -0.9189211
H   -3.8584615  -0.4731032  -0.7800802
H   -2.8979176  -1.5124475  -1.3162173
O    2.8943723  -2.1799765   0.8067147
H    3.2812021  -1.8414662  -0.0005181
H    3.1503544  -3.1018870   0.8268529
O    1.1367502  -1.2244878  -1.9608669
H    0.5164586  -0.5819699  -1.6169769
H    0.6265875  -1.7395025  -2.5856429
O    0.9473514  -5.9873264  -0.0282258
H    0.7823517  -6.8845123   0.2610559
H    1.8245362  -5.7877933   0.2982472
O    0.4703783  -1.8019388   1.0503834
H    0.1547081  -0.9726886   0.6443268
H   -0.0379945  -2.5701901   0.7286185
H    1.4276837  -1.9249912   0.9068209
40
   Energy =    -784.8232921      kJ/mol
O    0.9565126   3.1847572   1.5995849
H    1.8867828   3.1892341   1.8241479
H    0.9267821   2.8369023   0.7085381
O    0.5388998   2.0202630  -1.0426379
H    0.6779820   2.4419971  -1.8903689
H   -0.4039065   2.0880838  -0.8930790
O    0.7208292   1.5369322   5.2499123
H    0.8230484   0.5863931   5.2065758
H    1.6134357   1.8700520   5.3401130
O    1.5863247  -0.4212683   0.0830023
H    1.6682107  -1.1299236  -0.5549269
H    1.2329849   0.3131085  -0.4186878
O   -2.1733697   2.1735482  -0.1806254
H   -2.3997232   1.7962858   0.6692501
H   -2.9836457   2.5817551  -0.4850447
O    3.6131883   2.1783389   5.3275398
H    4.0627370   2.5024426   6.1077410
H    3.9318666   1.2821125   5.2223079
O    3.7459656   0.2415401   1.9480708
H    3.0839899   0.0409444   1.2867079
H    3.7368179   1.1961962   2.0143982
O   -0.0127544  -0.3774215   2.5098351
H    0.4964223  -0.7891188   3.2077576
H    0.5360767  -0.4627897   1.7305098
O   -2.4281877   0.9586980   2.5187699
H   -3.1553800   0.6109761   3.0346499
H   -1.7956563   0.2414562   2.4824446
O    1.3335408  -1.2990069   4.8954825
H    2.2889676  -1.2543780   4.8635597
H    1.1474200  -2.0783819   5.4187271
O    4.1561754  -0.6246536   4.6229031
H    4.0990794  -0.4288677   3.6878848
H    4.9474800  -1.1560199   4.7085661
O    3.6687533   3.1404315   2.5592938
H    3.7111176   2.9757732   3.5010710
H    4.3539969   3.7888041   2.3983420
O   -0.5665291   2.4813077   3.3740092
H    0.0198713   2.7425850   2.6391253
H   -1.2728739   1.8816612   3.0679264
H   -0.0599248   2.0864911   4.1086231
40
   Energy =    -784.7223034      kJ/mol
O    0.6075175  -2.6137203   0.8179129
H    0.1865458  -2.5029500  -0.0343570
H    0.1476493  -2.0029289   1.3935051
O   -0.0800867   1.6626899   1.0894470
H    0.7962439   1.8663567   1.4156613
H   -0.4938767   2.5165847   0.9649769
O    3.7985585  -1.7983169   3.0668704
H    3.0748015  -1.5351855   3.6350156
H    4.4581849  -1.1155004   3.1873112
O    2.5416179   1.9679320   2.0910425
H    2.7853999   1.8653736   3.0107725
H    3.3650200   1.8722873   1.6128036
O    1.0252875   0.3240662  -1.3244093
H    0.4570058  -0.4125436  -1.5487152
H    0.5861418   0.7500830  -0.5885343
O    1.5349121  -0.9122798   4.6890921
H    0.8045414  -0.8516657   4.0736770
H    1.2286618  -1.5158035   5.3657169
O    3.3148924   1.3818411   4.9020631
H    2.6560250   0.6950906   5.0026545
H    3.1423930   1.9868715   5.6231965
O    3.6943891  -0.5232049  -0.7756332
H    2.8591237  -0.1170532  -1.0063362
H    4.1935736   0.1771781  -0.3559550
O   -0.4822134  -2.1881669  -1.8540726
H   -1.3955333  -2.2071007  -2.1392737
H   -0.0083468  -2.6639190  -2.5359536
O    5.1617265   1.4331099   0.7601373
H    5.5306355   1.1222713   1.5866582
H    5.8180737   2.0396589   0.4178539
O    5.6660478   0.4590400   3.4707454
H    6.4796536   0.3688885   3.9664970
H    5.0614704   0.8852868   4.0779117
O   -0.5891733  -0.6999342   2.6694604
H   -1.5113477  -0.7328924   2.9231517
H   -0.5014650   0.1245080   2.1914921
O    3.0547043  -2.3191246   0.7834120
H    3.3258851  -1.6198959   0.1591317
H    3.3727264  -2.1308945   1.6865272
H    2.0881556  -2.4523407   0.7684854
40
   Energy =    -784.6424144      kJ/mol
O   -1.9333046   3.2915441  -1.4422033
H   -1.6017519   3.8666448  -0.7528679
H   -1.7033702   3.7372287  -2.2572779
O   -1.6697901   0.4930237   2.7785256
H   -2.3195812   1.0605311   3.1927212
H   -0.9439095   1.0779639   2.5622076
O   -3.4909075   3.7098668   2.0608311
H   -3.7125344   3.1335100   2.7919573
H   -3.9466605   3.3302734   1.3097990
O   -4.5574820   2.4751913  -0.4036201
H   -3.7758671   2.7312907  -0.8928465
H   -5.2874155   2.7928053  -0.9348166
O   -3.9158474   1.7754940   4.1898835
H   -4.1292339   2.0870054   5.0692459
H   -4.4078008   0.9596974   4.0987298
O   -4.4055186  -0.2319378   0.6236466
H   -4.6216738  -0.2966349   1.5536695
H   -4.5493165   0.6892346   0.4077419
O   -1.4153496  -2.7810095   1.4507756
H   -0.7100806  -3.4274532   1.4271645
H   -1.5942299  -2.6554715   2.3824908
O   -0.6014117   0.8252578  -0.5157748
H   -1.0186670   1.5787988  -0.9328183
H   -0.1381509   1.1936625   0.2362350
O    0.4815969   2.2036436   1.8202600
H    1.3772297   2.3447723   2.1264885
H    0.1437289   3.0834714   1.6541288
O   -0.9923448   4.5917494   1.0288965
H   -0.8425264   5.5175997   1.2191776
H   -1.8197190   4.3883852   1.4647248
O   -4.9224353  -0.8468582   3.4515400
H   -5.6708672  -1.4134857   3.6376426
H   -4.1587181  -1.3743911   3.6845554
O   -2.2347422  -1.9547406   4.1188050
H   -1.9067745  -1.1001727   3.8395165
H   -1.8506699  -2.0872981   4.9852738
O   -2.1806535  -1.0135027  -0.0758604
H   -1.5492884  -0.2808365  -0.2053362
H   -1.8240949  -1.6847935   0.5360384
H   -3.0485353  -0.6845455   0.2253936
40
   Energy =    -784.6080293      kJ/mol
O    2.1983675  -1.1311272  -4.5986684
H    1.5008541  -1.7656321  -4.7621609
H    2.9095183  -1.4019680  -5.1789796
O   -0.7320143  -4.5005139  -0.1472455
H   -0.2458478  -4.2927847   0.6504649
H   -0.0619813  -4.5577794  -0.8281476
O   -0.8940827  -0.9234564   1.2856823
H   -0.3252373  -0.3002720   0.8341213
H   -0.2921276  -1.5484668   1.6892456
O    2.0507174  -1.4871424  -1.6672987
H    1.5857800  -0.7332813  -1.3048378
H    2.2086132  -1.2541598  -2.5819786
O    1.2432304   1.6181005  -4.3228824
H    1.6225153   0.7701208  -4.5529360
H    1.5840478   2.2203121  -4.9839694
O    3.0944701  -3.0134556   0.5473415
H    4.0073894  -2.8372701   0.7740310
H    2.8969590  -2.3912196  -0.1524178
O   -1.0597586   1.3389590  -2.7157801
H   -1.7428350   1.9926527  -2.8639098
H   -0.3806592   1.5528860  -3.3552411
O    0.6940441  -3.2314438   2.1013110
H    1.5736073  -3.1719094   1.7289194
H    0.8313451  -3.5634747   2.9883032
O    1.3216792  -4.2640893  -2.2521440
H    2.0886313  -4.8293695  -2.1621770
H    1.6251811  -3.4016515  -1.9694092
O   -1.7225720  -1.4632392  -2.6580611
H   -1.5046592  -0.5374136  -2.7639489
H   -1.1879987  -1.9116564  -3.3130455
O   -0.0576916  -3.0227464  -4.5093616
H   -0.5021965  -3.5974194  -5.1322722
H    0.3156808  -3.6173775  -3.8590862
O    0.6605690   0.7983095  -0.4349299
H    0.0699718   1.1111340  -1.1199022
H    1.1474199   1.5765732  -0.1644985
O   -1.9981064  -2.3727101  -0.4071282
H   -1.5719075  -3.2482983  -0.3447963
H   -1.6367891  -1.7545475   0.2558276
H   -1.9265413  -2.0069817  -1.3089634
40
   Energy =    -784.6012230      kJ/mol
O   -1.1325378   0.6954270   2.3268265
H   -0.4050342   0.6160384   2.9435009
H   -1.4508801  -0.2001495   2.2152372
O    3.1757575   1.9972313   2.5617323
H    3.6428788   2.6040411   3.1356930
H    2.6227802   1.4862568   3.1524713
O   -1.4890230   0.8720530  -1.7268937
H   -0.9043068   0.9677212  -2.4784294
H   -1.5503657  -0.0730908  -1.5898110
O    1.3562835  -1.1497156  -0.0860718
H    1.6107865  -0.2345128   0.0300461
H    1.3865689  -1.5205629   0.7956346
O    1.2802019   0.2324284   3.9854748
H    1.3287179  -0.6739302   3.6821408
H    1.2730082   0.1655550   4.9401095
O   -1.8507672  -2.1049056   1.8844954
H   -2.6927157  -2.4849400   2.1345909
H   -1.8426819  -2.1485355   0.9285234
O    1.5175716  -1.5214532  -2.9725562
H    2.2914378  -1.9815169  -3.2970924
H    1.6721754  -1.4257506  -2.0329872
O    0.9736148  -2.3331688   2.6035992
H    1.2891845  -3.2064413   2.8352505
H    0.0358468  -2.4495894   2.4523089
O    1.9130222   1.6824781   0.0793014
H    2.2963430   2.1239360  -0.6783472
H    2.4656088   1.9457714   0.8149480
O    0.5488663   1.0558278  -3.8384955
H    0.3624615   1.0788852  -4.7768839
H    0.9307590   0.1907692  -3.6912450
O    2.5771555   2.7021001  -2.4495654
H    1.9346876   2.2799295  -3.0195288
H    2.8378815   3.4905731  -2.9251528
O   -1.2790810  -1.9946541  -0.9782546
H   -0.3690096  -1.7743006  -0.7806044
H   -1.2217011  -2.6429770  -1.6798500
O   -0.5152301   1.9132642   0.2830397
H   -0.7978035   1.4473663   1.0925315
H    0.4573245   1.9313975   0.2056167
H   -0.9269545   1.5246298  -0.5117131
40
   Energy =    -784.5565376      kJ/mol
O   -0.4136940   0.7321158   1.9395741
H   -0.0777052  -0.0016685   1.4252558
H   -0.4859707   0.3877405   2.8295364
O    3.4842138   4.4479405  -2.3150117
H    2.5932586   4.7042476  -2.5524076
H    4.0455199   5.0161423  -2.8422057
O    0.0980961   2.5723827  -1.4006641
H    0.3731763   1.7351723  -1.7738408
H   -0.7090082   2.3703180  -0.9277966
O   -2.2607274   2.1571818   0.2720803
H   -1.8526825   1.5467540   0.8858624
H   -3.1934783   1.9462873   0.3088320
O    0.6314373   5.0933595  -2.5975566
H    0.3581777   4.2360496  -2.2716729
H    0.1051649   5.2291640  -3.3852404
O   -0.5552521   4.0882525   1.6374530
H   -1.2253912   3.5775471   1.1836416
H   -0.4443530   4.8709882   1.0981225
O    2.9283772   5.0024922   0.5642400
H    3.2395623   4.8257660  -0.3233314
H    2.2001516   5.6120309   0.4459131
O    2.6496164   1.0611451   0.5936814
H    2.0846851   0.2980066   0.4740001
H    3.0307277   1.2150402  -0.2705649
O    0.7538783  -1.1309479   0.0737514
H    0.7937243  -0.9267157  -0.8603539
H    0.8821082  -2.0783060   0.1175787
O    1.2230910   0.0780453  -2.5392414
H    1.0566152  -0.2143344  -3.4351494
H    2.0850488   0.4919725  -2.5785403
O    0.3572360   6.3596041   0.0374304
H    0.0777885   7.2747984   0.0508372
H    0.3315954   6.1147627  -0.8873650
O    3.6854464   1.5425562  -2.1062190
H    3.6714978   2.4932938  -2.2146389
H    4.5941254   1.2952736  -2.2765278
O    1.7508826   3.1085832   1.6727540
H    2.2654919   3.8315492   1.2669424
H    0.7941871   3.2996486   1.6524219
H    1.9502661   2.2514758   1.2510919
40
   Energy =    -784.4767612      kJ/mol
O    1.7020216  -4.7902401   1.5954422
H    1.3680869  -4.1969418   2.2680015
H    1.0594181  -5.4985290   1.5602454
O   -0.1248184  -0.7774236   1.5993726
H    0.0885653  -1.4629397   2.2321334
H    0.3377190  -0.0032737   1.9196887
O    1.0924240   0.4163997  -2.3088188
H    0.6678978   0.5411165  -3.1573909
H    2.0271323   0.3819605  -2.5112676
O    4.5910432  -4.6596814   1.4360847
H    5.1204969  -5.3636533   1.8101884
H    3.6866714  -4.9369141   1.5813600
O    0.8702836  -2.7952710   3.5491109
H    0.3708304  -3.0089934   4.3369691
H    1.5643074  -2.2122666   3.8561746
O    4.4507310  -1.8282027   1.8016286
H    4.0724980  -1.5372699   2.6311762
H    4.4878122  -2.7815529   1.8764589
O    4.9316657  -2.2501517  -1.0906094
H    5.0210874  -2.1199532  -0.1467326
H    5.5838739  -2.9174128  -1.3033025
O    2.8152744   0.0974511   0.3684672
H    3.2537048   0.2712404  -0.4642557
H    3.3543099  -0.5730109   0.7877198
O    1.6320000   1.3974383   2.6157145
H    1.4924863   2.3441861   2.6231808
H    2.0911126   1.2293725   1.7930233
O    2.1423420  -3.2030988  -0.8158340
H    2.0815127  -3.7665978  -0.0447180
H    3.0705140  -2.9776730  -0.8752589
O    2.9133223  -0.7820926   4.0957377
H    2.5512246   0.0264559   3.7338180
H    3.3339097  -0.5120431   4.9118448
O    3.9411248   0.1752676  -2.3802839
H    4.3783162  -0.6436032  -2.1475493
H    4.6277193   0.7079344  -2.7811647
O    0.4636865  -1.4068617  -0.7287205
H    0.7098585  -0.6641318  -1.3117619
H    1.1434820  -2.1068159  -0.7400247
H    0.2858208  -1.1000546   0.1803553
40
   Energy =    -784.4201169      kJ/mol
O   -2.4487154  -2.0311552  -0.7780499
H   -1.8138560  -2.4425246  -1.3642068
H   -2.1785042  -2.3052058   0.0981541
O   -0.8232505  -0.1185348   3.1366301
H   -1.0337417  -1.0105793   2.8613096
H   -1.1025383  -0.0778016   4.0510646
O   -1.4847093   1.0989426  -3.1941644
H   -0.9118917   1.8597039  -3.0994358
H   -0.9261907   0.4252049  -3.5814443
O    0.7731162  -0.3218505  -0.7031189
H    0.2555545   0.1887959  -0.0808478
H    0.8484176  -1.1863380  -0.2995815
O   -1.3054499  -2.7546012   1.8707577
H   -1.5896280  -3.5215255   2.3676693
H   -0.4949235  -3.0322188   1.4443463
O   -0.3926513  -3.1660385  -2.5296968
H   -0.6409648  -3.8741966  -3.1235856
H   -0.1143981  -2.4554706  -3.1072083
O    2.2968472   0.8675674  -2.7832985
H    3.2398992   0.8604130  -2.6206545
H    1.9132286   0.5055089  -1.9847989
O    0.9172522  -3.1908208   0.0627473
H    0.6228792  -3.3482065  -0.8341504
H    1.7345447  -3.6831966   0.1365739
O   -1.1505593   1.3678316   0.7656599
H   -0.6964460   2.2100373   0.7477176
H   -1.0503697   1.0607270   1.6664929
O    0.5375409   3.2249747  -2.7673795
H    1.2558283   2.5946109  -2.8179367
H    0.7670192   3.9013240  -3.4043588
O    0.2739202   3.7236555   0.1488855
H    0.3490712   3.6999087  -0.8048649
H    0.1905068   4.6534380   0.3595936
O    0.4381031  -0.9174961  -4.2314661
H    0.6320410  -0.9831462  -5.1663080
H    1.1730977  -0.4237409  -3.8683682
O   -2.4648840   0.4228464  -1.0377282
H   -2.0871089   0.6918262  -1.8962860
H   -2.4764764  -0.5483898  -0.9441790
H   -1.9932549   0.8449378  -0.2950369
40
   Energy =    -784.3507675      kJ/mol
O    4.3032062  -3.5894190   0.2446597
H    5.1948145  -3.5991585  -0.1028905
H    4.1334394  -2.6687453   0.4431302
O   -1.9027553  -0.7949947   0.8579579
H   -2.8170361  -0.5673063   1.0255880
H   -1.8536414  -0.9060284  -0.0913106
O   -1.2633112  -4.7382235   1.3081628
H   -1.6917870  -4.7408369   0.4524450
H   -0.5419074  -5.3603839   1.2168158
O    1.7969346  -4.5056801  -1.0962587
H    1.5403543  -5.1952482  -0.4842835
H    2.6901121  -4.2774714  -0.8393426
O    3.3230505  -0.9423747   1.0357491
H    3.5376982  -0.0097574   1.0341733
H    2.5132542  -1.0027295   0.5293515
O   -0.2992959  -3.7357366  -2.9659156
H    0.4518231  -4.0392684  -2.4564649
H   -0.1099922  -4.0149520  -3.8614904
O    3.1155606  -4.9663414   2.5310863
H    3.7360281  -5.2784786   3.1894492
H    3.6649545  -4.5950247   1.8410563
O   -2.5139370  -4.5210765  -1.2414435
H   -1.8697827  -4.3796905  -1.9349322
H   -3.2196107  -5.0088156  -1.6656918
O   -1.2849482  -1.1436461  -1.9441643
H   -1.1180203  -1.9529455  -2.4268867
H   -1.3189293  -0.4652198  -2.6182816
O    1.5893136  -2.4304664   2.9722275
H    2.1441774  -1.8575820   2.4432843
H    2.0344739  -3.2774608   2.9553719
O    0.8888463  -1.8957808  -0.1130429
H    1.1229049  -2.7718549  -0.4189219
H    0.2602544  -1.5760961  -0.7599782
O    1.0712940  -6.4160624   1.0453347
H    1.0819136  -7.3661050   1.1600405
H    1.7325538  -6.0934161   1.6572873
O   -0.7984035  -2.5401889   2.2753528
H   -1.1376912  -1.8231787   1.7070519
H   -0.9768428  -3.4165156   1.8849728
H    0.1517071  -2.4231529   2.4645038
40
   Energy =    -784.2431284      kJ/mol
O    3.7177343   2.3361151   0.3630199
H    3.2424303   3.0073751   0.8522514
H    4.0698235   2.7981180  -0.3975310
O   -1.4126960   1.4184896   3.4882491
H   -1.0683838   1.8814525   2.7247272
H   -2.1140767   0.8689484   3.1390775
O    0.6963467  -1.9768475   3.1428909
H    0.1466993  -1.9641841   2.3595784
H    1.5875501  -2.0763770   2.8086729
O    1.6473065   0.2062743   0.4564449
H    2.3010854   0.8700966   0.2378945
H    2.1407735  -0.4748819   0.9129181
O    2.0540496   3.9024146   2.2003471
H    1.9066714   4.8096754   2.4668220
H    1.2131098   3.6180663   1.8428314
O   -0.7910034  -1.4580974   0.6217162
H   -0.0891316  -0.8520603   0.3851865
H   -0.9216632  -1.9911380  -0.1622781
O    4.8398714   0.5691904   2.3923702
H    5.7524313   0.7102573   2.6437380
H    4.6960671   1.1725455   1.6635807
O   -3.1891005  -0.2905942   1.8504482
H   -2.4865449  -0.8121295   1.4628043
H   -3.8705727  -0.9276491   2.0640085
O   -2.7239443   1.9365024  -0.0684796
H   -3.1213879   1.2470573   0.4630798
H   -3.4666617   2.4351476  -0.4084428
O    2.5295547   1.5836169   3.9286614
H    2.3680117   2.3953944   3.4482736
H    3.3194256   1.2211748   3.5279234
O   -0.1334269   2.4815362   1.0403564
H    0.3691504   1.6961403   0.8249018
H   -0.9389169   2.3979627   0.5304030
O    3.2906455  -1.8265617   1.9053499
H    3.9406774  -1.1633085   2.1364451
H    3.8075979  -2.5779045   1.6153577
O    0.5534026   0.1900058   4.3355442
H    1.3540951   0.7313130   4.2011427
H   -0.2482174   0.6645247   4.0449884
H    0.6326227  -0.6761104   3.8931049
40
   Energy =    -784.1636890      kJ/mol
O    0.9374874   4.7439246   1.9224251
H    0.7375163   4.1716898   1.1818779
H    1.8268802   5.0537122   1.7525329
O    0.0452312   2.7672687   0.0143857
H   -0.0553975   2.8348538  -0.9349074
H   -0.8493200   2.6883978   0.3451559
O    2.9149896   2.4277110   4.6199048
H    2.9523651   1.4880653   4.7974439
H    3.4974272   2.5534235   3.8710296
O    1.9828130   1.0405402   1.3591603
H    1.3419839   1.5369979   0.8505160
H    1.4557226   0.5106110   1.9568241
O   -2.4705197   2.6373707   1.4667232
H   -3.3952529   2.5014656   1.2611759
H   -2.4400936   3.5033870   1.8728527
O    4.3277974   2.6710763   2.0336890
H    5.0963566   2.1179628   1.8950037
H    3.5924530   2.1406776   1.7274258
O    4.2974805  -0.6751017   2.1129697
H    4.6267884  -1.3745384   1.5488812
H    3.5620798  -0.3019009   1.6274204
O   -0.9349162   1.6864717   3.7658161
H   -0.5520991   0.8257848   3.5969364
H   -1.5114752   1.8431445   3.0182302
O   -1.8133836   5.0995831   2.7711892
H   -0.9230018   5.2911102   2.4772691
H   -2.1639215   5.9478278   3.0422157
O    0.6013502  -0.6880362   3.2895592
H    0.2726769  -1.5830914   3.2076976
H    1.3430416  -0.7591240   3.8901353
O    3.1118908  -0.5148926   4.7543117
H    3.6503401  -0.6948808   3.9839041
H    3.5322021  -1.0055123   5.4603443
O    3.6445194   5.4455420   1.5038313
H    4.0813513   4.6125648   1.6804046
H    4.2900015   6.1101618   1.7435907
O    0.7554804   3.4544877   4.0353540
H    0.0569642   2.7789716   3.9462535
H    1.6070593   3.0523285   4.2908280
H    0.8435312   3.9831107   3.2198846
40
   Energy =    -784.0872392      kJ/mol
O   -1.9847689   2.0674931   3.0411730
H   -2.5553389   2.8248648   3.1703601
H   -1.9255577   1.9714279   2.0908485
O   -5.5678366  -1.4962775   1.5094388
H   -4.8668246  -1.2850466   0.8931475
H   -6.2140583  -1.9683553   0.9846615
O   -2.2881413  -4.0005342   2.3542214
H   -2.0078629  -3.8539581   1.4509990
H   -1.4798813  -3.9619284   2.8651779
O    0.8439545   0.0522608   1.1775345
H    0.9288518   0.3386987   2.0867083
H    1.0021205  -0.8910957   1.2077535
O    0.6868022   1.2535642   3.9192815
H   -0.1265558   1.6984649   3.6818718
H    1.3017541   1.9624516   4.1068022
O    1.2441107  -2.8901493   1.1604559
H    2.1343177  -3.1948106   0.9856296
H    1.0542607  -3.2002011   2.0457107
O   -0.0274174  -1.1850387   5.2984401
H    0.1020299  -1.1154338   6.2440879
H    0.3595846  -0.3847263   4.9440663
O   -1.2507291  -3.2679717  -0.2818553
H   -1.1966043  -3.7247462  -1.1210685
H   -0.3401195  -3.1639440  -0.0065019
O   -2.9712750  -1.0966324   0.5666484
H   -2.3857211  -1.7561029   0.1950618
H   -2.5186175  -0.2658428   0.4226309
O   -2.7170343  -0.4968032   4.2527678
H   -1.8718861  -0.7295968   4.6366727
H   -2.5561087   0.3332832   3.8045371
O   -1.4797269   1.4236891   0.2634839
H   -1.3433260   1.9212344  -0.5425525
H   -0.6336612   1.0113126   0.4366014
O    0.2428726  -3.6603633   3.7988327
H    0.5410042  -4.3569249   4.3834442
H    0.1823895  -2.8868482   4.3590714
O   -3.9315287  -2.3534497   3.1998688
H   -3.2982816  -2.9986839   2.8326406
H   -3.4701762  -1.5939580   3.6029963
H   -4.5719530  -2.0612296   2.5241100
40
   Energy =    -784.0791758      kJ/mol
O    2.2762328  -3.6644748   1.0823426
H    1.4174400  -3.4519928   0.7174076
H    2.0877693  -4.0014752   1.9579929
O    3.1040619  -0.3274192  -2.2869778
H    3.9437156  -0.7856971  -2.3155151
H    3.2383651   0.4525299  -2.8250236
O    1.0546642  -4.4914602  -2.6809408
H    0.8483925  -5.2378491  -3.2432636
H    1.9418405  -4.6657382  -2.3672585
O   -0.1259673  -3.0186176  -0.4637901
H    0.1143117  -3.5229665  -1.2408033
H   -1.0228382  -3.2902744  -0.2696860
O    0.9337448  -1.7077169  -3.6656458
H    0.9600719  -2.6484846  -3.4921109
H    1.6949326  -1.3573914  -3.2033511
O    0.1816725  -0.1048186  -0.6601965
H    0.0567959   0.2062318  -1.5565808
H    0.0713256  -1.0536618  -0.7182603
O    3.2822120   2.5818269  -0.8045896
H    3.2372655   3.4820953  -0.4831121
H    3.0152578   2.6412694  -1.7216792
O    3.9055995  -1.2533860   0.7462692
H    3.4041164  -2.0443504   0.9430972
H    4.4258062  -1.4847128  -0.0229669
O    5.2389654  -2.1723961  -1.7365016
H    4.8664803  -3.0539073  -1.7431489
H    6.1621780  -2.3007325  -1.9534336
O    3.6850039  -4.6732373  -1.2843971
H    3.2877174  -4.4575251  -0.4409026
H    4.1236107  -5.5106781  -1.1355070
O    2.5045645   2.2658562  -3.5341728
H    2.6549274   2.7320549  -4.3563048
H    1.6075382   1.9398302  -3.6041878
O   -0.1069370   0.9449086  -3.4510842
H   -0.9410023   1.1510880  -3.8726009
H    0.0928697   0.0541117  -3.7381547
O    2.3054181   0.6169671   0.3603582
H    2.9473043  -0.1123256   0.4514619
H    2.6973937   1.3777547  -0.1084093
H    1.4860914   0.3157159  -0.0756889
40
   Energy =    -784.0220351      kJ/mol
O   -0.5588759   2.2375248  -1.5458134
H   -0.8761039   3.0994676  -1.2769785
H    0.3368286   2.1968028  -1.2112891
O    2.0893069   1.5635363  -0.6218234
H    2.9619890   1.9557500  -0.6007138
H    2.2209741   0.7078681  -1.0296799
O   -2.6208709  -0.7037465   3.7821145
H   -3.2530922  -1.2167203   4.2851111
H   -2.5896438   0.1422989   4.2283020
O    0.2016920   1.3319152   1.5491536
H    0.2466292   0.4980841   2.0166550
H    0.9580852   1.3190609   0.9630176
O    1.9989436  -1.0892507  -1.8036615
H    1.3677914  -0.8457902  -2.4805848
H    2.5927254  -1.7009355  -2.2385364
O   -3.2390091   0.7789887   1.2781953
H   -3.1500273   0.2203677   2.0501254
H   -2.9223883   1.6355189   1.5644795
O   -1.8241564   3.2838037   1.9583290
H   -1.8316287   3.8905571   1.2182981
H   -1.0589020   2.7296633   1.8061273
O   -0.2916640  -1.6861118  -0.0765599
H    0.5523963  -1.6220114  -0.5229952
H   -0.0707058  -1.6879547   0.8545821
O   -0.1068950   0.0109711  -3.4044063
H   -0.3277367   0.8806432  -3.0716140
H   -0.4982173  -0.0180650  -4.2772608
O    0.0198335  -1.3181514   2.7646325
H    0.5591694  -1.7379842   3.4344895
H   -0.8377736  -1.2159737   3.1768472
O   -2.4427670   2.0314251   4.5583375
H   -2.6133917   2.6101246   5.3012004
H   -2.2238027   2.6232793   3.8388832
O   -1.6948820   4.7758781  -0.6466157
H   -2.5656748   4.9489999  -1.0038272
H   -1.2548218   5.6254871  -0.6656649
O   -1.7545179   0.2309926  -0.6189836
H   -1.1462986  -0.5055550  -0.4196034
H   -2.3202170   0.4411083   0.1478420
H   -1.2681995   1.0188186  -0.9272210
40
   Energy =    -783.8928557      kJ/mol
O    3.3341609  -5.2200396  -2.3927627
H    3.4187449  -4.3985540  -2.8763515
H    3.6773268  -5.8854296  -2.9888706
O   -0.8241034   3.3160370  -1.0710288
H   -0.4470374   4.0661061  -1.5304511
H   -1.2663092   3.6971099  -0.3126827
O   -0.1471256  -2.4843009   1.1614931
H   -0.8276725  -2.8523710   0.5982601
H    0.3780321  -3.2389185   1.4272243
O    0.8203134  -2.3760930  -2.3198447
H    0.6955088  -3.2311163  -1.9084930
H   -0.0667585  -2.0431522  -2.4543995
O    3.4266237  -2.4801121  -3.4449764
H    2.4928840  -2.3179715  -3.3119651
H    3.6507957  -1.9668409  -4.2209602
O    0.6047822  -5.0801804  -1.1603873
H    0.8965699  -5.0822192  -0.2489560
H    1.3855276  -5.3130300  -1.6624520
O    4.0990882  -4.4439876   0.3174286
H    3.9870892  -4.8200912  -0.5554137
H    4.9801958  -4.7085402   0.5810809
O   -1.9984819  -3.7854937  -0.7805622
H   -1.2970066  -4.3891447  -1.0242609
H   -2.7400331  -4.3524830  -0.5696680
O   -1.9312802  -1.2853570  -2.3081021
H   -2.5997742  -1.2022815  -2.9878561
H   -2.1841461  -2.0672498  -1.8176392
O    3.4998930  -1.6667303  -0.5707517
H    3.5393401  -1.8156533  -1.5152712
H    3.7517859  -2.5056211  -0.1851827
O    0.0474905   0.6082891  -1.4093913
H   -0.2563668   1.5059902  -1.2765199
H   -0.7258432   0.1368354  -1.7184828
O    1.5334704  -4.7863154   1.6321609
H    1.5551263  -5.3379714   2.4138629
H    2.4517222  -4.6928941   1.3793024
O    1.3267546  -0.7453501   0.1984921
H    0.8497239  -0.2050065  -0.4592739
H    0.7563553  -1.4501997   0.5590711
H    2.1506521  -1.1119865  -0.1742765
40
   Energy =    -783.8787314      kJ/mol
O   -0.5532677  -0.1477200   3.2431661
H   -0.5374586  -1.0736677   3.0018736
H   -0.8122436  -0.1445701   4.1644548
O    2.2273407  -1.9824874   0.2423915
H    1.7760504  -1.9243770  -0.5995180
H    3.1565892  -1.9266665   0.0205075
O   -1.4630856  -1.3809292  -0.2721396
H   -1.6448643  -0.5038720   0.0648747
H   -1.1455929  -1.8685363   0.4876558
O   -1.7100774   1.3374327   0.9830232
H   -2.5259896   1.7995356   1.1743330
H   -1.4251852   0.9937652   1.8295339
O    0.5901055  -1.7842125  -2.2079358
H   -0.1827409  -1.6806813  -1.6531016
H    0.3644661  -2.4997625  -2.8020118
O    0.4330760   2.5148469  -0.5702642
H   -0.3307546   2.1357177  -0.1358966
H    0.5194608   2.0155291  -1.3820959
O    3.9430453   1.1522176  -1.3908918
H    3.2487695   0.9572212  -2.0200251
H    4.3439050   0.3031961  -1.2056213
O    2.1719582   0.1597771   2.1625644
H    2.1372416  -0.5854970   1.5632210
H    1.3277571   0.1445069   2.6130559
O    5.0683505   0.4410686   1.9442366
H    4.2194554   0.3317496   2.3723461
H    5.6477587   0.7557502   2.6378597
O   -0.0092059  -2.7089676   1.9890283
H    0.7882959  -2.6920955   1.4602965
H   -0.1125464  -3.6273404   2.2375508
O    1.4078397   0.9085178  -2.8193053
H    1.0902492   0.0080031  -2.7555810
H    1.2796283   1.1433581  -3.7381433
O    5.0242382  -1.3508540  -0.3068555
H    5.2322298  -0.8424776   0.4768180
H    5.8271419  -1.8351048  -0.4984230
O    2.5962423   1.9979689   0.5176840
H    3.2131694   1.6899054  -0.1727387
H    1.7437179   2.2760389   0.1328920
H    2.4693487   1.3199497   1.2078822
40
   Energy =    -783.8489884      kJ/mol
O   -2.7344445   0.1482955   0.8373223
H   -3.0507079   1.0507320   0.7994127
H   -2.7814972  -0.1602992  -0.0673360
O   -0.7535179   2.5594602  -0.1421797
H    0.0132986   3.1228603  -0.0400818
H   -0.5411850   1.9986020  -0.8879706
O   -0.1349872   1.9109154   3.4755665
H   -0.7176371   2.6678368   3.4169126
H    0.7396097   2.2883341   3.5676897
O    1.5502115   4.2426796   0.2533683
H    2.2251192   3.6059631   0.4877676
H    1.3578059   4.7001185   1.0716476
O   -0.1080108   0.5480936  -2.1564641
H    0.1446370   0.6695141  -3.0714928
H   -0.8865376  -0.0071549  -2.1944966
O   -1.8696222   4.2462381   3.2093525
H   -2.4863202   4.4304339   3.9175945
H   -2.4174994   3.9327243   2.4900536
O    0.7952039   5.4153819   2.8820883
H    0.8142745   6.3686116   2.9647970
H   -0.1305901   5.1864333   2.9617081
O    1.4272308  -0.0451326   0.2363843
H    1.1051335   0.1740940  -0.6377119
H    2.0896642   0.6202711   0.4215093
O   -2.5818379  -1.0199534  -1.8649252
H   -3.3094021  -0.9720656  -2.4847706
H   -2.4508453  -1.9569774  -1.7211258
O    3.3253024   1.9732617   1.1106259
H    3.2013819   2.2728920   2.0110240
H    4.2743282   1.9013077   1.0105063
O    2.5143300   3.2044230   3.6355171
H    2.9878151   3.2968183   4.4620316
H    2.1122288   4.0610208   3.4926672
O   -3.3006493   3.1022616   0.8799588
H   -2.4695217   3.0607749   0.4073521
H   -3.8656823   3.6388555   0.3243906
O   -0.4607470   0.1166136   1.8350761
H   -0.3378093   0.8513326   2.4653617
H   -1.3320819   0.1660095   1.3985887
H    0.2623986   0.0862031   1.1806136
40
   Energy =    -783.7838395      kJ/mol
O    3.8360710  -4.2147777  -0.7827499
H    4.0287927  -4.0431806  -1.7043051
H    4.6823340  -4.4451456  -0.3998389
O    0.2543352  -1.3282741  -3.8606851
H   -0.3238832  -1.2850333  -4.6220292
H    0.3666041  -2.2646290  -3.6979385
O    0.9473404  -4.1172147  -3.2435359
H    1.8679842  -3.9860238  -3.4694898
H    0.9687093  -4.5218727  -2.3765604
O    1.1910045  -5.3961212  -0.5515420
H    1.1952375  -6.3352330  -0.3674162
H    2.1078941  -5.1328262  -0.4751190
O   -1.8713570  -4.1219630  -3.9040577
H   -0.9409984  -4.3137768  -3.7879050
H   -2.1735036  -4.7744203  -4.5356099
O   -0.7786276  -3.6445937   0.6455306
H   -1.4903175  -3.5743014   0.0095999
H   -0.1853855  -4.2950714   0.2703055
O   -0.5795303   0.5872075   1.0292892
H   -1.2851487   0.9583964   1.5586027
H   -0.9952726   0.3678218   0.1956949
O    2.5464357  -1.6175530  -0.2644944
H    2.6193577  -1.1906516  -1.1178928
H    3.0110498  -2.4473721  -0.3711966
O    2.9007781  -0.5858199  -2.9958255
H    3.1781758   0.3127718  -3.1731237
H    2.0159997  -0.6390657  -3.3566345
O    3.8013839  -3.3220371  -3.5467082
H    4.3822644  -3.4480243  -4.2967457
H    3.6580831  -2.3765079  -3.5107824
O   -1.1707817  -0.8420974  -1.2957125
H   -1.8079101  -1.5557641  -1.3201733
H   -0.7112976  -0.9022907  -2.1330310
O   -2.8316744  -3.2524845  -1.3345296
H   -2.6540102  -3.6117959  -2.2035417
H   -3.7786888  -3.3400935  -1.2280418
O    0.5616115  -1.6348544   1.1738574
H    0.0656325  -0.7953205   1.1367984
H   -0.0094028  -2.3940978   0.9509725
H    1.3516199  -1.6054458   0.6018369
40
   Energy =    -783.7652352      kJ/mol
O   -0.4401384  -1.7398878  -4.0594956
H   -0.2949340  -2.1184057  -3.1926097
H   -0.7563815  -2.4707839  -4.5901862
O   -3.1315904  -2.5801975   0.2479205
H   -4.0347204  -2.8236510   0.4502513
H   -2.6235229  -2.9057136   0.9907247
O   -0.5049673  -0.3048671   1.6906408
H   -0.7314643  -1.1426915   2.0938783
H    0.4416393  -0.3510271   1.5577630
O    1.5085136   0.3777128  -1.2553589
H    0.8535826   1.0169065  -0.9754516
H    1.5735250   0.5002276  -2.2022564
O    1.2102526   0.6580614  -4.1940478
H    1.8954057   0.6550387  -4.8621850
H    0.7527835  -0.1735955  -4.3161960
O    2.3875411  -0.8296488   1.1824781
H    3.1449793  -0.4271028   1.6068546
H    2.3189134  -0.3816076   0.3396255
O   -0.7163540   2.6472082  -3.2600676
H   -0.0209745   2.1790061  -3.7216794
H   -0.9864063   3.3352351  -3.8679673
O   -1.2716541  -3.0966895   2.3926865
H   -0.4336402  -3.4139783   2.0566630
H   -1.3608185  -3.5157404   3.2484302
O    1.2645850  -3.5122549   1.0841903
H    1.8151627  -2.7351806   1.1783757
H    1.8842829  -4.2388074   1.0213631
O   -2.1296389   0.1678234  -2.5363206
H   -1.6698004  -0.4821211  -3.0673310
H   -1.7583311   1.0064988  -2.8094603
O   -0.0777820  -2.0962198  -1.2191710
H    0.2962517  -2.6749771  -0.5551002
H    0.4657647  -1.3093095  -1.1848156
O   -0.6281556   2.1652619  -0.4147141
H   -0.7325578   2.5923064  -1.2647638
H   -0.6514795   2.8826215   0.2182965
O   -2.2953731  -0.2570048  -0.0973649
H   -1.5006415  -0.1466694   0.4579848
H   -2.1047695  -0.0559117  -1.0330024
H   -2.6767669  -1.1495761   0.0028391
40
   Energy =    -783.6822856      kJ/mol
O    3.1812087  -4.8760590  -0.1343089
H    3.3405897  -4.6708355  -1.0553584
H    4.0323280  -5.1598778   0.1986989
O   -0.4175791  -0.5504044  -3.0239625
H   -0.6681917   0.1285635  -3.6500992
H   -0.9035691  -1.3257939  -3.3040268
O    0.2592191  -4.5849676  -2.4554649
H    0.2994988  -5.1358946  -1.6739866
H    1.1720147  -4.3655991  -2.6412947
O    0.5306471  -6.0867315   0.1044309
H    0.5340796  -7.0254492   0.2905723
H    1.4486362  -5.8253313   0.1738364
O   -1.9233638  -3.0621723  -3.4041473
H   -1.1980613  -3.6336576  -3.1527670
H   -2.2510698  -3.4364428  -4.2216934
O   -1.3263493  -4.1550655   1.1718145
H   -1.9987927  -4.0070407   0.5071643
H   -0.7888667  -4.8622014   0.8155527
O   -1.5647846  -0.5923422  -0.3283403
H   -2.2737245  -1.2199608  -0.4674459
H   -1.1839725  -0.4646067  -1.1969697
O    2.1337033  -2.1508622   0.3569279
H    2.2395718  -1.7581506  -0.5093403
H    2.5057306  -3.0282326   0.2693607
O    2.3369099  -1.0429896  -2.3315998
H    2.8223525  -0.2274117  -2.4541940
H    1.4420108  -0.8313257  -2.5965623
O    3.1002572  -3.7966187  -2.8252294
H    3.5796802  -3.9526589  -3.6386520
H    2.9429542  -2.8526689  -2.8171130
O   -1.0895992   1.5943535  -4.8084154
H   -1.4677780   2.4189731  -4.5037280
H   -0.9884720   1.7115932  -5.7528091
O   -3.1969621  -3.0334751  -0.7717121
H   -2.9255378  -3.1293690  -1.6843920
H   -4.1457862  -3.1570149  -0.7896554
O   -0.1676060  -1.9649007   1.1998671
H   -0.6839418  -1.3613707   0.6330033
H   -0.5870553  -2.8441556   1.2560702
H    0.7572871  -2.0320895   0.8961499
40
   Energy =    -783.6705741      kJ/mol
O    1.5560710   0.7785245   0.7282567
H    1.7366763   1.3304253  -0.0324263
H    2.4206683   0.5457223   1.0660820
O    1.5944247   2.1179373  -1.8644305
H    0.6989136   1.8155486  -2.0143378
H    1.5713497   3.0505061  -2.0780524
O    0.6504967  -2.9229801   1.8231389
H    1.3299350  -2.7229973   2.4667395
H    0.8035248  -3.8383793   1.5897334
O    3.2442321  -2.0482795  -0.5220275
H    3.2586558  -1.3945894  -1.2208353
H    3.5712691  -1.5832932   0.2478334
O   -0.8601865   0.6656601  -2.2136032
H   -1.7787499   0.8205547  -2.4329211
H   -0.7126273  -0.2535503  -2.4352557
O    2.8761916  -2.3748891   3.6865400
H    3.1943043  -3.2706612   3.5758696
H    2.7210919  -2.2901784   4.6270821
O    3.4743853  -5.0461858   2.8965697
H    2.8424781  -5.4223575   2.2841651
H    3.9725810  -5.7972749   3.2183109
O    2.7989732  -0.3340728  -2.8234613
H    3.3653552  -0.2177191  -3.5860388
H    2.4953865   0.5488820  -2.6135156
O    0.4832461  -1.9728078  -2.2844455
H    1.2508405  -1.4892416  -2.5890991
H    0.7799567  -2.8807247  -2.2252758
O    1.2924995  -5.6584325   1.0209636
H    1.4943757  -5.4187310   0.1167289
H    0.6593317  -6.3719009   0.9440697
O    2.0734060  -4.4604966  -1.5404024
H    2.5958527  -3.7499517  -1.1688831
H    2.6864785  -4.9452209  -2.0927027
O    3.9302104  -0.4424982   1.8301983
H    4.7895794  -0.1234678   2.1050724
H    3.6562065  -1.0298553   2.5343182
O    0.2385462  -1.2174146   0.1218008
H    0.4189284  -1.9239221   0.7702567
H    0.7613488  -0.4165604   0.3154387
H    0.3894703  -1.5271625  -0.7911415
40
   Energy =    -783.6423498      kJ/mol
O    3.6892578   0.3246898  -2.3599415
H    4.3091457   0.6524926  -3.0111984
H    3.3052659  -0.4528526  -2.7646998
O   -0.0044560  -0.7487809  -5.5679168
H   -0.5194551  -0.5071209  -6.3374802
H    0.1616837  -1.6851292  -5.6751579
O   -1.2071741  -2.2431101  -1.9829001
H   -0.8394970  -2.1065057  -1.1099717
H   -0.8459697  -3.0827825  -2.2663306
O    2.7053061  -2.6039054   1.0645665
H    2.9299573  -2.8814699   1.9524522
H    3.1079510  -1.7404295   0.9743575
O    3.6318873   0.1431017   0.5528948
H    4.4286531   0.5232272   0.9223813
H    3.7521469   0.2084352  -0.3942696
O    2.4009460  -4.1803719  -1.3439215
H    3.1709237  -4.7437691  -1.4185492
H    2.5141145  -3.7294985  -0.5074066
O    0.8928407   1.2286436   0.7848089
H    0.7081237   1.9046300   1.4365553
H    1.8160231   1.0140355   0.9172052
O    0.0272463  -4.7674224  -2.8838451
H   -0.4189412  -5.5851601  -2.6645894
H    0.7857470  -4.7445239  -2.3007467
O    0.7627930  -3.4754736  -5.3977331
H    0.4332687  -4.0251716  -4.6870313
H    1.0452539  -4.0959626  -6.0693435
O    0.8977365   1.2852998  -2.1424976
H    0.8116954   1.3526550  -1.1917550
H    1.8139319   1.0477500  -2.2839450
O    2.1612297  -1.9128046  -3.2256226
H    2.2523053  -2.6285794  -2.5969550
H    1.8577509  -2.3361689  -4.0284393
O   -0.0613613  -1.6098371   0.5384207
H    0.0652890  -0.6706403   0.6715387
H    0.7788256  -2.0010893   0.7768719
O   -0.7184453  -0.2019527  -3.2567962
H   -0.0600444   0.3637262  -2.8110370
H   -0.4478514  -0.4076710  -4.1714790
H   -0.8902810  -1.0156870  -2.7464095
40
   Energy =    -783.5845977      kJ/mol
O    2.4161942  -1.3766797   0.5209278
H    2.7352326  -1.8998239   1.2560373
H    1.4637813  -1.3887477   0.6137467
O   -0.4430919  -1.3060566   0.9104458
H   -0.7253366  -0.3946855   0.9852243
H   -0.9920405  -1.6707366   0.2165328
O    4.4189934   1.6642042   2.3769568
H    3.8307817   2.3535716   2.6845780
H    4.4063539   1.0093974   3.0747530
O    1.3368573   0.0785191   4.2857099
H    0.9797944  -0.7770470   4.0482990
H    2.2784188  -0.0700316   4.3708326
O    0.3644543  -2.5673743   3.3615647
H   -0.0535350  -2.2285333   2.5701591
H   -0.3226777  -3.0695081   3.7992431
O    3.2134579  -2.8828009   2.9476832
H    2.2949639  -2.9827344   3.1971493
H    3.5488760  -3.7780700   2.9047968
O    1.4197886   2.5546756   0.1112333
H    0.5515927   2.2277294   0.3461659
H    1.6648264   3.1273947   0.8377322
O   -1.1138193   1.5277745   1.2430741
H   -1.9756512   1.8936333   1.0449719
H   -0.9152346   1.8455983   2.1236440
O   -2.0238722  -2.4966045  -1.1695826
H   -1.7128012  -2.6020907  -2.0684478
H   -2.8570507  -2.9669047  -1.1476178
O   -0.0531558   2.4877308   3.8115514
H   -0.5291941   2.7490585   4.5995530
H    0.3856556   1.6730907   4.0557999
O    2.3539913   3.7138100   2.6717450
H    2.4950315   4.6264460   2.9228517
H    1.5827436   3.4445686   3.1702801
O    4.2604776  -0.4995174   4.2746842
H    4.8777547  -0.6771316   4.9841018
H    4.1021827  -1.3545781   3.8751030
O    3.2765374   0.9138072   0.3100000
H    2.5400007   1.5341177   0.1521578
H    3.7900910   1.1669596   1.1001660
H    2.9576524  -0.0061805   0.3741916
40
   Energy =    -783.5401124      kJ/mol
O    3.9228625  -1.2146015   1.1870197
H    3.4581933  -0.3932942   1.3463559
H    4.8090880  -0.9456379   0.9459509
O    0.9397505  -5.0398530   1.7210990
H    1.7858810  -4.7037086   2.0159235
H    0.4432933  -5.1794353   2.5272617
O   -1.5062163  -1.7441936   1.6184256
H   -2.0235097  -2.3225621   2.1785583
H   -1.0229595  -1.1882598   2.2293689
O    2.0920709   1.1070871   1.3182071
H    1.6627422   1.0870049   0.4631487
H    2.3786048   2.0143577   1.4212102
O    3.3115210  -3.6378749   2.6515349
H    4.1007089  -4.0400878   3.0138310
H    3.6296654  -2.8683056   2.1799433
O    0.1856296  -0.0658399   3.2184191
H   -0.0797606   0.5856346   3.8672644
H    0.7951187   0.4001716   2.6463984
O    0.8690814   0.7088440  -1.2800632
H   -0.0334025   0.3906981  -1.2675184
H    0.9458754   1.1790483  -2.1100401
O   -2.8581804  -3.7153464   3.0836967
H   -2.2232728  -4.2553496   3.5539520
H   -3.6924623  -4.1692217   3.2012647
O   -0.5462065  -5.0021623   4.2972406
H   -0.0388860  -4.2099258   4.4728492
H   -0.4809984  -5.5122675   5.1043291
O    1.8010793  -2.0183619  -0.7070205
H    2.5646396  -1.8387909  -0.1587677
H    1.5285833  -1.1587123  -1.0273325
O    1.0912673  -2.6410585   4.3225009
H    1.8770499  -2.8741907   3.8284904
H    0.8579925  -1.7692133   4.0041926
O   -1.6446920  -0.6069442  -1.0153945
H   -1.8061117  -0.9335346  -0.1304461
H   -2.5045786  -0.6176403  -1.4353136
O   -0.0546397  -3.2805723   0.3023896
H    0.6553261  -2.7710390  -0.1317879
H    0.3104327  -3.9960162   0.8565086
H   -0.6442779  -2.6985986   0.8179659
40
   Energy =    -783.4063307      kJ/mol
O   -2.0086589  -1.5703467   3.6446652
H   -2.4815596  -1.8870396   4.4140298
H   -1.7149135  -0.6927621   3.8884071
O   -1.0602688   1.2582992  -0.0404179
H   -0.6076101   1.4531343  -0.8607780
H   -0.3907561   0.8569159   0.5132024
O    0.9110849   0.1256160   1.8256207
H    0.4632220   0.5674661   2.5467578
H    0.7542414  -0.8056042   1.9807986
O    0.1839024  -2.7344178   2.1351922
H    0.5881123  -3.4990264   2.5448741
H   -0.5686594  -2.5342926   2.6914763
O    4.7636877  -0.6306687  -1.4335008
H    5.5528643  -0.1513617  -1.1818732
H    5.0809912  -1.3349363  -1.9984582
O   -0.0976187  -2.1808611  -0.6859155
H    0.0213194  -2.4818716   0.2146941
H    0.6195614  -1.5635678  -0.8289288
O   -2.4021626   0.3642441  -2.8118865
H   -2.7135862   0.1567204  -3.6926820
H   -1.5215518   0.7143226  -2.9453814
O   -3.4209186  -0.6366651   1.2005221
H   -3.3893037   0.3039953   1.3737555
H   -3.0416476  -1.0372082   1.9825515
O   -2.9528776   2.2377611   1.8484003
H   -2.3648498   2.1618155   1.0971968
H   -3.4997894   2.9972886   1.6487589
O   -1.0567214   1.1829437   3.8218480
H   -1.6769586   1.6666532   3.2767039
H   -0.8878188   1.7624227   4.5644969
O    1.9864304  -0.1324070  -0.9174724
H    2.9218605  -0.2915746  -1.0419213
H    1.9021492   0.0877646   0.0100363
O    0.2725048   1.3743884  -2.6881263
H    0.9736718   0.8895640  -2.2531992
H    0.7216029   2.0808972  -3.1518152
O   -2.3864430  -1.2980409  -0.9528158
H   -2.7677513  -0.9671669  -0.1177636
H   -2.4165957  -0.6167873  -1.6507915
H   -1.4785397  -1.6304163  -0.8208170
40
   Energy =    -783.4013598      kJ/mol
O    5.4129424  -1.6187572   2.7827578
H    5.9199983  -2.4283041   2.8408903
H    4.8253677  -1.7568526   2.0401025
O    3.0138056   4.2711113   0.0188851
H    2.5656684   5.0628739  -0.2779925
H    3.1740783   3.7719936  -0.7817681
O    0.7723150   1.0055087   1.0016760
H    0.9808916   0.7275221   0.1100087
H    0.8372174   0.2058182   1.5233406
O    3.3704163  -1.6653486   0.7261970
H    3.0752021  -1.9991686  -0.1207174
H    2.5826963  -1.6605219   1.2696353
O    6.2954470   1.1481940   2.3839711
H    7.2231132   1.3737468   2.4503978
H    6.2638351   0.2086991   2.5634183
O    2.5080390  -2.4346045  -1.9804537
H    3.1792714  -2.6769130  -2.6180938
H    1.7718528  -3.0140894  -2.1755906
O    3.2944963  -0.6188868   4.5651066
H    3.3904341  -0.8346458   5.4925198
H    4.0431827  -1.0393516   4.1425794
O    1.4330093   0.3175291  -1.6908990
H    2.0591668   0.9731576  -1.9973780
H    1.8241112  -0.5206242  -1.9366418
O    3.5979660   2.3997749  -2.1613145
H    4.0005486   1.9322880  -1.4297173
H    4.2991296   2.4832167  -2.8072699
O    3.7814411   2.1316973   3.5346704
H    4.6642407   1.9723098   3.2013359
H    3.5385554   1.3147679   3.9699681
O    4.1993983   1.1498501   0.3130774
H    4.9617038   1.1859197   0.8905207
H    3.8605343   0.2611207   0.4188249
O    1.2050451  -1.3470176   2.6516502
H    1.7577134  -1.1250027   3.4007286
H    0.4722108  -1.8324067   3.0300713
O    2.1148258   2.8728234   1.8577955
H    2.8120291   2.5778840   2.4735097
H    2.4858253   3.4123309   1.1342787
H    1.6052517   2.1165021   1.5106673
40
   Energy =    -783.2876676      kJ/mol
O    1.0282194  -3.3286173  -3.4388639
H    0.5958995  -3.4831812  -2.5991850
H    1.0273023  -4.1831397  -3.8697258
O   -3.0617009  -4.3313016  -1.7438430
H   -3.8768431  -4.8123966  -1.8850590
H   -2.8397914  -4.4994101  -0.8282301
O   -2.6696542  -0.6608986  -0.0163373
H   -2.8251485  -1.1085178   0.8151131
H   -1.7949609  -0.2834305   0.0746614
O    2.0450252  -1.5423071   0.0648545
H    2.7640972  -1.6924636   0.6782384
H    2.4748870  -1.4021168  -0.7786008
O    2.7492128  -1.0762660  -2.7410900
H    3.5950829  -1.0624143  -3.1884859
H    2.3121595  -1.8576853  -3.0790535
O   -0.8146413  -0.1241468   2.9707011
H   -0.6641211   0.5425163   3.6405931
H   -0.4943538   0.2730984   2.1610941
O    0.6559468   0.9977922  -2.7213325
H    1.4671049   0.4937480  -2.7830838
H    0.8319809   1.7968376  -3.2177092
O   -2.8260574  -2.1274114   2.5551667
H   -2.1734527  -1.5133580   2.8911680
H   -3.5665649  -2.0422781   3.1553769
O   -2.0734803  -4.3952754   0.9477698
H   -2.3500606  -3.7154058   1.5618805
H   -1.8479527  -5.1418271   1.5024310
O   -1.0367543  -1.2287918  -3.6962742
H   -0.3726367  -1.9166969  -3.7360934
H   -0.5544399  -0.4450029  -3.4337880
O   -0.2511164  -3.0479651  -0.8894247
H   -0.7323663  -3.5059303  -0.2005722
H    0.4610540  -2.6039107  -0.4295547
O   -0.0161745   0.5114652   0.2110365
H    0.6834396  -0.1415203   0.2099038
H    0.0619426   0.9478048  -0.6371124
O   -2.8445017  -1.8792703  -2.1377503
H   -2.7649557  -1.4089793  -1.2864663
H   -2.1047957  -1.6591134  -2.7348696
H   -2.9179316  -2.8431719  -2.0047561
40
   Energy =    -783.2152678      kJ/mol
O   -4.0640812  -2.9196212   0.9522035
H   -4.3830457  -2.4080438   1.6954407
H   -4.2189107  -2.3596090   0.1917659
O   -4.2587700  -1.3811722  -1.4566998
H   -3.6934892  -1.8977474  -2.0306849
H   -4.9800145  -1.1008420  -2.0197919
O   -0.7546730  -2.5050618   3.2512435
H   -1.3950276  -2.4895913   3.9622695
H   -0.4668624  -1.5961535   3.1681645
O   -2.5760084   0.6469761  -0.1548650
H   -3.1764817   0.0145640  -0.5489945
H   -2.8514234   0.7008816   0.7600623
O   -2.3569851  -3.1432817  -2.7913806
H   -2.1883019  -3.4513665  -3.6815946
H   -2.6541016  -3.9217494  -2.3206778
O   -2.8674592  -2.4756601   5.1611292
H   -3.6404337  -2.1983743   4.6697290
H   -3.2062245  -3.0847160   5.8169800
O   -2.9013195   0.8697935   2.8080556
H   -1.9605299   0.7110058   2.8825722
H   -3.0218048   1.7577427   3.1440329
O   -0.3733395  -2.5972194  -0.7139777
H   -0.9076371  -2.6640867  -1.5051200
H   -0.1352980  -1.6716922  -0.6631166
O   -3.3646712  -5.0888391  -0.9310354
H   -3.8642260  -4.6381096  -0.2504920
H   -3.6464372  -6.0014094  -0.8704162
O    0.2324573   0.2236667  -0.2214357
H    0.6955054   0.8397625  -0.7887660
H   -0.6884628   0.4721201  -0.2990773
O   -0.0282339   0.2498807   2.7158931
H    0.1970776   0.2642335   1.7859039
H    0.7319081   0.6337598   3.1525534
O   -4.7842106  -1.2836008   3.2247215
H   -5.6407223  -0.9430220   3.4821028
H   -4.2310508  -0.5065975   3.1464180
O   -1.6492034  -3.4777240   1.1934683
H   -1.2919905  -3.1146993   2.0258130
H   -2.5992202  -3.2764798   1.0977892
H   -1.1407352  -3.1630042   0.4223670
40
   Energy =    -783.1855230      kJ/mol
O    3.3403615   0.2232005   3.4115638
H    4.1901008   0.1922794   3.8506973
H    3.0190922   1.1100030   3.5734854
O   -1.4528172   3.5818180   0.0093967
H   -0.8210099   3.5665567  -0.7092394
H   -2.2226917   4.0159476  -0.3575859
O   -0.7710054  -0.3591205  -0.4743627
H   -0.4193229  -1.1029488   0.0144011
H   -0.0685035  -0.1142491  -1.0763431
O    0.9148309  -1.3865599   3.7967055
H    0.8522609  -1.8600491   4.6260090
H    1.7806454  -0.9794186   3.8179766
O    1.9270082   2.7948712   3.6486180
H    2.0319512   3.6919910   3.9648683
H    1.7928893   2.8873865   2.7055887
O    2.6182718  -0.3645878   0.5825965
H    3.0572974  -0.2146011   1.4196221
H    2.0057042  -1.0786505   0.7578862
O    0.6246297  -2.8113146   6.2745136
H    1.0737167  -3.5749901   6.6364141
H   -0.1186653  -2.6703980   6.8606077
O    1.6311279   0.4371579  -2.0531413
H    1.9898623  -0.0301592  -2.8073134
H    2.1745483   0.1568958  -1.3169357
O    0.7279629   3.2118706  -1.8272775
H    1.0200125   2.3503858  -2.1246028
H    1.1872494   3.8298895  -2.3955730
O   -0.5348466   1.1268361   3.3701785
H   -0.1503479   0.2696492   3.5525041
H    0.1736573   1.7478700   3.5380786
O    1.3124480   2.2575230   0.9143219
H    1.2612181   2.6526361   0.0441999
H    1.7048083   1.3976410   0.7642966
O    0.5115415  -2.3685038   1.1349399
H    0.5497681  -2.1825045   2.0729134
H    0.4137533  -3.3190750   1.0829479
O   -1.5547819   1.3523354   1.1273916
H   -1.2175592   0.6713809   0.5152090
H   -1.1000246   1.3103202   1.9897234
H   -1.4908789   2.2438993   0.7359637
40
   Energy =    -783.1632445      kJ/mol
O   -3.7316854  -0.1836001   0.9528428
H   -4.6484203  -0.3588222   0.7413110
H   -3.6130030   0.7448478   0.7534683
O    1.3777075   1.1921706   0.5211201
H    0.7187894   1.2785657   1.2097522
H    2.2132354   1.1909862   0.9877495
O   -0.7985738   1.6259499   2.4269015
H   -1.4324217   2.0246867   1.8310013
H   -1.2360757   0.8386190   2.7502487
O   -2.1002105  -0.8884811   3.2607567
H   -2.5959248  -1.1142900   4.0476042
H   -2.7626056  -0.8101332   2.5745020
O    1.5528947   1.9991315   4.0663122
H    0.7049523   2.0457278   3.6250937
H    1.5822284   2.7843548   4.6125860
O    0.4488917  -2.0312901   2.5346856
H   -0.3665043  -1.6699507   2.8816933
H    1.1379588  -1.5664210   3.0089583
O    2.4039029  -1.1535493  -0.9229932
H    3.3012077  -1.4193480  -0.7228773
H    2.2991069  -0.3114750  -0.4805230
O   -1.5255203  -1.0090001  -0.8270239
H   -1.2521873  -0.1543132  -1.1596659
H   -2.2861715  -0.8202819  -0.2778005
O   -0.5712018   1.6726430  -1.5496961
H    0.2068474   1.6018340  -0.9969966
H   -0.2332262   1.9291338  -2.4075051
O   -2.6911122   2.4541698   0.2983704
H   -3.0806135   3.3178609   0.1635460
H   -2.0519172   2.3665902  -0.4084612
O    3.9933674   0.4057758   1.4577585
H    3.7343835   0.0211242   2.2949095
H    4.7887763   0.8993363   1.6566905
O    2.6136974  -0.6245293   3.8767290
H    3.0046654  -0.9583194   4.6839338
H    2.2932122   0.2469837   4.1082576
O    0.4052618  -2.2226890   0.0943879
H    1.2270027  -1.8713459  -0.2973845
H    0.4258839  -2.1693270   1.0685095
H   -0.3810362  -1.7731636  -0.2687208
40
   Energy =    -783.0147815      kJ/mol
O    2.1560492  -3.6105447   0.0917254
H    2.2187979  -4.3807996   0.6561908
H    2.3482176  -3.9403110  -0.7858718
O    3.4537798  -0.2366600  -2.9693087
H    2.6063436  -0.6811529  -2.9806800
H    3.3009088   0.5827147  -3.4395288
O   -0.0491693  -1.7426940  -0.2892165
H    0.5833201  -2.3913074   0.0191811
H   -0.8744549  -1.9981807   0.1224646
O   -2.5585748  -2.4314646   0.9250802
H   -3.2960388  -2.9331914   0.5782829
H   -2.8871158  -2.0559977   1.7417421
O    0.9340860  -1.7493130  -3.0365372
H    0.5594392  -1.8032656  -2.1575718
H    1.4343652  -2.5593077  -3.1339064
O    0.8390118   0.9306147  -0.7156199
H    0.4653682   0.0751638  -0.5047988
H    0.5993715   1.0779138  -1.6303476
O    4.4311972   2.5013977  -1.6335834
H    3.9251077   2.6632787  -2.4295227
H    4.6960542   3.3718318  -1.3368570
O    4.1546494  -1.4300583  -0.0093974
H    3.5129820  -2.1222622   0.1486151
H    4.6302547  -1.7175161  -0.7885115
O    5.2763953  -2.3986622  -2.6015915
H    6.1752496  -2.3483557  -2.9262167
H    4.8635729  -1.5935930  -2.9135088
O    2.8438008  -4.0400752  -2.7220097
H    3.7018118  -3.6213764  -2.7880386
H    2.9229869  -4.8334810  -3.2512431
O    2.7857329   2.4638013  -3.9894229
H    2.9033837   2.8622929  -4.8515214
H    1.8739399   2.1732290  -3.9821765
O    0.2607905   1.0318909  -3.6449724
H    0.3616200   0.0802949  -3.6572084
H   -0.5980183   1.1869183  -4.0377384
O    3.2451852   0.8682797  -0.1650555
H    3.7466689   1.4681048  -0.7489302
H    2.2968443   0.8607784  -0.3947923
H    3.6198301  -0.0326639  -0.1763434
40
   Energy =    -783.0147814      kJ/mol
O    3.0657198   0.6442406   1.8567253
H    3.0282492  -0.3116763   1.8826088
H    3.9518539   0.8572958   2.1486587
O   -2.4536518  -3.3449372   2.2007860
H   -2.5451309  -2.9890543   3.0844320
H   -3.2135469  -3.9165635   2.0928319
O   -2.6476800   0.6201040   1.5265396
H   -2.5940056   0.7310903   2.4755667
H   -2.0910357   1.3133246   1.1723596
O   -0.7374611   2.5175951   0.5949515
H   -0.9345828   3.3977588   0.2750980
H   -0.0257497   2.2121656   0.0327852
O    2.4672189  -2.2292391   1.7510629
H    2.8464928  -3.0906717   1.9240846
H    1.6984574  -2.1873452   2.3194835
O    0.4406636   1.4684638   3.0497326
H    0.0913558   1.8813996   2.2602269
H    1.3669100   1.3259244   2.8558216
O    1.6022104   1.2585077  -0.6040507
H    2.1378545   1.5374557  -1.3464284
H    2.2233985   1.1650415   0.1179193
O   -2.0798048   0.9490577   4.4411600
H   -1.1993100   1.2333845   4.1967454
H   -2.4132073   1.6529970   4.9971846
O   -2.3219583  -1.9514661   4.7107341
H   -2.3754680  -2.2646183   5.6134653
H   -2.3997839  -1.0003048   4.7820543
O    0.4352935  -1.4432255  -0.2908579
H    0.7658041  -0.5720396  -0.5091447
H    1.0932197  -1.8077962   0.3008114
O    0.0033359  -1.4366833   2.9479473
H   -0.6364362  -1.6473563   3.6277707
H    0.0903654  -0.4844738   2.9876239
O   -1.4034936   5.1568775  -0.3197216
H   -2.0966673   5.3538321  -0.9494600
H   -1.1264819   6.0126113   0.0071352
O   -1.8790779  -1.5298719   0.5865757
H   -2.1499165  -0.6704865   0.9611272
H   -0.9438170  -1.5164937   0.3085584
H   -2.0529246  -2.2593314   1.2109569
40
   Energy =    -782.9582158      kJ/mol
O   -0.4530094  -1.2606468   2.3036613
H   -0.4612774  -1.1157942   1.3577223
H   -1.2993839  -1.6659247   2.4914145
O   -0.1643821  -0.4405482  -0.4459550
H    0.0722095  -0.8984134  -1.2523266
H    0.4965367   0.2458930  -0.3574336
O   -3.6282909  -1.4594059   5.9520565
H   -2.9806271  -1.7684695   6.5851935
H   -4.4714782  -1.7034376   6.3332848
O   -2.8685807   0.4850123   0.0636614
H   -2.8458689   1.4244947   0.2445154
H   -1.9700927   0.2667236  -0.1831598
O    1.6276103   1.7304758   0.3039480
H    2.3772162   2.1938834  -0.0691414
H    1.9920324   1.2381293   1.0392321
O   -3.0105546  -2.1668408   3.1272859
H   -3.7176273  -1.7391657   2.6445920
H   -3.2432572  -2.0485851   4.0480010
O   -2.8804710   1.0666522   4.6956827
H   -3.1954934   0.2752319   5.1318777
H   -3.6111290   1.3423640   4.1425343
O   -0.4353329   2.8131369   2.0739885
H   -1.2450609   3.0553774   1.6250883
H    0.1786886   2.6111891   1.3682648
O    2.1712599  -0.0001827   2.5368357
H    1.4750785  -0.6568116   2.5414386
H    2.9046214  -0.4253811   2.9809511
O   -3.0723727   3.2666562   1.0222789
H   -3.4459869   4.0422706   0.6043244
H   -3.7436274   2.9815886   1.6419602
O   -4.9636071   1.9125407   2.8410545
H   -5.1343147   1.0853559   2.3910818
H   -5.8299114   2.2309174   3.0940458
O   -5.0090709  -0.6837174   1.5032580
H   -4.3215425  -0.3811857   0.9102736
H   -5.6251255  -1.1494450   0.9380802
O   -0.7075702   0.8778669   3.5675800
H   -0.5702433   1.6479866   2.9842769
H   -1.5692842   0.9271041   4.0227836
H   -0.6134106   0.0399187   3.0764970
40
   Energy =    -782.9212642      kJ/mol
O    2.6203381   0.7849305   1.3799092
H    2.8996522   1.5423758   0.8659914
H    2.3942094   0.1226688   0.7271256
O   -1.3367931  -1.0032164  -1.0465999
H   -0.9325686  -1.6745819  -1.5958923
H   -2.1589549  -0.7942419  -1.4895795
O   -0.3130324  -3.7996817   1.7703271
H    0.2377229  -4.2341814   1.1193817
H    0.1796983  -3.8717036   2.5875667
O    3.7742881  -3.6617168   3.3963825
H    4.3916659  -4.0636259   4.0072548
H    2.9167225  -3.7959309   3.7993950
O    3.5065103  -0.6822986   3.7898695
H    3.7192402  -1.5802034   3.5361686
H    3.3713995  -0.2245521   2.9603730
O    3.6395425  -3.7395067   0.5290838
H    3.7803486  -3.7491285   1.4756208
H    4.5204713  -3.7140237   0.1560337
O    1.0332465  -0.9815726   5.1989203
H    1.9192774  -0.8204195   4.8751454
H    1.0015371  -0.5329713   6.0436704
O    1.2411327  -5.0368072  -0.3893904
H    1.2911760  -5.9860285  -0.5004127
H    2.1277019  -4.7777892  -0.1388791
O    0.3065463  -2.9680152  -2.2617835
H    0.4996840  -3.1750315  -3.1759461
H    0.5329351  -3.7649043  -1.7826519
O    0.0521177   0.1876575   2.6542929
H    0.8711419   0.4794381   2.2543994
H    0.3061232  -0.1181590   3.5248150
O    1.7415144  -1.5555280  -0.0079707
H    2.3891698  -2.2340189   0.1818817
H    1.3470372  -1.8260424  -0.8368621
O    1.0102863  -3.7813808   4.3760032
H    0.9146351  -2.8957046   4.7256886
H    0.6077979  -4.3446396   5.0367556
O   -1.1601675  -1.5240320   1.3712898
H   -0.6495139  -0.8463639   1.8531450
H   -1.2212199  -1.3125530   0.4206401
H   -0.7887984  -2.4151899   1.5130932
40
   Energy =    -782.8975161      kJ/mol
O   -2.6383397  -1.3918847   2.6617443
H   -3.2989977  -2.0841254   2.6753545
H   -3.0861792  -0.6261582   3.0208458
O   -1.2850510   2.4107890  -0.6337772
H   -0.3424047   2.2999437  -0.7561801
H   -1.5981775   2.7447041  -1.4741960
O    0.4060177   1.2237329   2.3625789
H   -0.3717432   1.7775788   2.4273388
H    0.2110116   0.4706750   2.9200085
O    0.0518544  -1.3063009   3.7454068
H   -0.8503510  -1.4834002   3.4798649
H    0.0824242  -1.5529199   4.6695799
O    2.9517625   2.3619809   1.9040649
H    3.1617278   3.1449153   2.4127686
H    2.1223660   2.0543072   2.2691535
O    1.9013862  -1.7841528   1.5773066
H    2.7324747  -1.3354626   1.7316445
H    1.4170233  -1.6796810   2.3960431
O    3.6000067  -0.1246726  -1.4011222
H    4.0152400  -0.2786266  -0.5527527
H    4.1443038  -0.6047203  -2.0249380
O   -1.7070248  -0.4635600   0.0652084
H   -1.8791188   0.4736800  -0.0231999
H   -2.0785687  -0.6962034   0.9159043
O   -3.5701058   1.1331233   3.5171207
H   -4.3358413   1.5233205   3.9381273
H   -3.1310964   1.8682211   3.0896242
O   -1.8885398   3.0637863   2.1204982
H   -1.8884591   4.0009733   2.3142294
H   -1.7556536   3.0147431   1.1740378
O    4.3181235  -0.1827629   1.4620602
H    5.1800561  -0.2536315   1.8718174
H    4.0159812   0.6962119   1.6900177
O    1.5954475   1.8211147  -0.6788542
H    1.9858004   2.1342278   0.1368884
H    2.3289649   1.4491681  -1.1681999
O    0.7455621  -0.5523866  -0.2350639
H    1.1110042   0.3424353  -0.3689717
H    1.2076335  -1.0197596   0.4862114
H   -0.2171329  -0.5224012  -0.0785236
40
   Energy =    -782.8179782      kJ/mol
O   -0.1000504  -3.1998112  -1.4903551
H   -0.7708950  -3.8359279  -1.2430204
H    0.2226513  -2.8558680  -0.6576379
O   -0.8778088   0.1657605   2.1467824
H   -1.4220460   0.6614825   2.7582697
H   -0.1271056  -0.1166288   2.6688478
O    2.2922799   1.8223205   0.2468194
H    2.8513462   1.3141389   0.8342269
H    2.7344186   1.7801197  -0.6008738
O    3.8114814  -1.2099631  -0.8448639
H    3.5667372  -1.8865415  -1.4758894
H    3.8149150  -0.3987493  -1.3525760
O    2.4558405  -2.9135447  -2.9034982
H    2.7792715  -3.7179635  -3.3086574
H    1.6361068  -3.1704878  -2.4817541
O    3.9986764  -0.0143940   1.8344631
H    4.8713829   0.1379825   2.1964243
H    4.1524822  -0.5467601   1.0542187
O    1.8337303  -0.2806241  -4.0028385
H    1.6816208  -0.2600924  -4.9474509
H    2.0816323  -1.1866340  -3.8196939
O    1.8418900  -2.1809067   5.7601560
H    1.8630927  -1.8024825   6.6389033
H    1.7643422  -3.1233976   5.9069500
O    1.5450084  -0.7981499   3.2594115
H    1.6712452  -1.2638288   4.0858852
H    2.4195326  -0.4907448   3.0215867
O   -0.4077149  -0.2843420  -2.0475492
H   -0.4349456  -1.2250416  -1.8737845
H    0.2523041  -0.1864036  -2.7335771
O    1.2052367  -1.6121938   0.4733810
H    2.0618313  -1.4357405   0.0848437
H    1.3374267  -1.4852294   1.4126664
O    3.5443914   1.3470914  -2.3123377
H    2.9908303   0.9631668  -2.9920606
H    4.1339008   1.9333978  -2.7862309
O   -0.0530081   1.0881320  -0.0128623
H   -0.3917029   0.6941332   0.8131137
H    0.8824172   1.3509023   0.0772315
H   -0.1809870   0.4870995  -0.7708642
40
   Energy =    -782.8124602      kJ/mol
O   -0.5352336   1.0024374   1.6036579
H   -0.0182888   1.4258266   0.9185586
H   -0.0578896   1.1866532   2.4123967
O    3.7959692   1.4187010   1.1017914
H    2.9986316   1.8873173   0.8558181
H    4.4324452   2.1091462   1.2862769
O   -0.3291003  -2.3325544   3.8935967
H    0.3623476  -2.9594820   4.1050510
H   -0.3389057  -1.7275294   4.6350142
O    3.3188058  -0.5685403   3.2118851
H    3.3555259  -1.4275031   2.7915451
H    3.5571702   0.0474876   2.5193944
O    1.2631393   2.1066685  -0.4073499
H    1.5763330   1.3796965  -0.9451907
H    0.9571916   2.7574580  -1.0387928
O    0.1375582  -0.6214331   6.2423327
H   -0.2521824  -0.4290910   7.0949511
H    1.0429683  -0.8594197   6.4409433
O    2.9527349  -1.4673454   5.9720150
H    3.1834829  -1.0706566   5.1322265
H    3.6952119  -1.2695650   6.5425077
O    1.4355665  -2.2635152   0.3113724
H    1.9392491  -1.6482401  -0.2211609
H    2.0883366  -2.6910762   0.8653887
O    2.9425677  -0.2729246  -1.1827364
H    3.5035709   0.1897102  -0.5605662
H    3.5024680  -0.4236508  -1.9440803
O    3.3160029  -3.3366059   2.2072452
H    4.0285715  -3.9402720   1.9982367
H    2.9194316  -3.6990596   2.9992110
O    2.0126524  -3.9447769   4.7241648
H    2.3868507  -3.2730020   5.2938537
H    1.9595337  -4.7246953   5.2762128
O    1.0381516   1.1229417   3.9902278
H    0.6610063   0.7283467   4.7762987
H    1.7574913   0.5390364   3.7505276
O   -0.4948931  -1.4679239   1.6070324
H   -0.5384627  -0.4932007   1.5928197
H    0.2527567  -1.7971962   1.0733797
H   -0.4549634  -1.8077246   2.5208851
40
   Energy =    -782.7885758      kJ/mol
O    2.6168356  -0.3149265  -0.2181511
H    2.5867799  -0.3411022   0.7380198
H    3.5156651  -0.0577798  -0.4226803
O   -0.7750193  -0.3154591   2.1381571
H   -1.5843545  -0.6344537   2.5369932
H   -0.7276447  -0.7688571   1.2967076
O    4.5711889   2.5375404  -3.1511856
H    4.8756330   2.2455069  -4.0101859
H    4.9039700   1.8785249  -2.5422467
O    2.8270535   2.2513734   3.5269442
H    2.5855331   1.3395150   3.3655959
H    3.3794074   2.2183895   4.3077569
O    2.0811567  -0.4468258   2.6726431
H    1.1283618  -0.4838663   2.5910272
H    2.3118988  -1.2434659   3.1501093
O    5.2556376   0.7994555  -0.8359279
H    4.9986413   1.5113068  -0.2502045
H    6.1672194   0.6185423  -0.6075854
O    2.0730282   3.4239771  -2.1149401
H    2.2544328   4.1191144  -1.4826998
H    2.9252701   3.2228919  -2.5010744
O   -0.2923626   2.2735978   0.8886187
H   -0.5321106   1.5291808   1.4401761
H    0.0698885   2.9164726   1.4979932
O   -0.0721860  -1.4680478  -0.3840073
H   -0.3365658  -2.0807304  -1.0699917
H    0.8646541  -1.3363796  -0.5283860
O    1.0303752   4.2876871   2.5239557
H    0.6106070   4.8189338   3.2002861
H    1.6189080   3.7071948   3.0061478
O    2.5005584   5.1927987   0.1253971
H    2.7121323   6.1260024   0.1106117
H    1.9249633   5.0895745   0.8829499
O    3.9121818   2.6730055   0.8152527
H    3.5784289   3.5335143   0.5623003
H    3.6407583   2.5692864   1.7270766
O    1.0629476   1.4860615  -1.0034227
H    0.5089344   1.7887333  -0.2593496
H    1.5011633   2.2364687  -1.4473164
H    1.7119947   0.8177024  -0.7132165
40
   Energy =    -782.7788322      kJ/mol
O    1.9663050  -1.6125411  -1.3524935
H    1.9954858  -2.5447454  -1.1380292
H    2.6324117  -1.5017156  -2.0306313
O    4.0436217   2.4662417  -0.8004845
H    3.6526190   3.2670242  -0.4516072
H    3.7677300   2.4442931  -1.7165922
O    3.3079478   1.9068257  -3.5710977
H    3.5828813   0.9916385  -3.6230119
H    3.6291544   2.2999017  -4.3823737
O   -0.4599085  -0.0084873  -1.3437999
H    0.2685302  -0.6291007  -1.3520063
H   -1.1968365  -0.4991536  -1.7071662
O    0.6027397   2.4252751  -2.6252192
H    1.4576533   2.2305114  -3.0086786
H    0.2815862   1.5793538  -2.3135641
O   -0.6756571   1.9832103   0.7649010
H   -0.7114580   1.3322821   0.0642856
H   -0.5530150   2.8169318   0.3113389
O    2.4247188   3.4397459   2.8958035
H    2.5437526   4.0472083   2.1659599
H    2.2477630   4.0023946   3.6494376
O    2.9077138   0.2582763   0.6955405
H    2.6285750  -0.4051577   0.0648360
H    3.3204960   0.9372610   0.1622097
O    5.8704018   0.2214537  -1.2773352
H    5.5260319   1.0706964  -1.0015681
H    6.6995047   0.1349975  -0.8072662
O    4.1130707  -0.9098923  -3.2078145
H    4.5364911  -1.4737730  -3.8548114
H    4.8193955  -0.6521800  -2.6157495
O    2.6847665   4.8320094   0.3955633
H    3.0251199   5.7089707   0.2196380
H    1.8111821   4.8311774   0.0047937
O    0.0421133   4.4581899  -0.7361739
H   -0.5977976   5.0866598  -1.0699267
H    0.2171524   3.8781458  -1.4769583
O    1.2866989   1.3911325   2.1453747
H    1.9228520   0.8863520   1.6043652
H    1.6975059   2.1933522   2.5193624
H    0.4828993   1.6086693   1.6366807
40
   Energy =    -782.6260731      kJ/mol
O    2.1007997  -1.8177174  -1.5469295
H    1.3438267  -2.3691584  -1.3500643
H    2.3257248  -2.0336461  -2.4517138
O   -0.6998955  -3.7391336   4.2633792
H    0.2328423  -3.7731493   4.4747900
H   -1.1267803  -4.1944450   4.9888530
O    0.2580674   0.1545105   4.6109150
H    1.1085671  -0.1895000   4.8832351
H    0.4631263   0.9782115   4.1689660
O    2.3218360  -0.0805491   0.7309186
H    2.3721937  -0.5789214  -0.0845202
H    1.5403896   0.4629147   0.6317225
O   -0.2165588  -3.1818415  -0.2545640
H   -0.6088185  -4.0524046  -0.3186224
H    0.2365280  -3.1846149   0.5883807
O    3.7189776   0.9830928   2.9726443
H    4.6012057   1.2753118   2.7443178
H    3.3814367   0.5890913   2.1684800
O   -0.1283715   1.5429598   0.7644264
H    0.1782637   2.0212765   1.5345168
H   -0.4291190   2.2241682   0.1632963
O    3.0129489  -0.7603112   5.2162063
H    3.3977073  -0.2210490   4.5255482
H    3.4592377  -0.4806123   6.0152345
O    2.1702675  -3.4717801   4.6317313
H    2.8567436  -4.1255948   4.7626062
H    2.5512397  -2.6560796   4.9562989
O   -1.6173716  -0.9361487   1.1222516
H   -1.2164294  -1.5956471   0.5564261
H   -1.1568621  -0.1249587   0.9083519
O    1.1064993  -2.3374534   2.1730028
H    1.6136923  -1.6144835   1.8043282
H    1.6616859  -2.6894542   2.8684986
O    1.2004804   2.5427032   3.1622049
H    1.2557056   3.4245482   3.5298337
H    2.1097402   2.2498947   3.1042302
O   -1.3024924  -1.4185336   3.5411243
H   -1.0653140  -2.3392148   3.7608473
H   -0.6735359  -0.7862553   3.9371337
H   -1.3729769  -1.2912213   2.5762362
40
   Energy =    -782.5360783      kJ/mol
O    1.1480804  -1.7014960   4.3326155
H    0.9084323  -0.9175958   4.8264986
H    0.9406253  -2.4277228   4.9203299
O   -0.0293140   1.5945596  -1.0291060
H    0.8907943   1.8284043  -1.1498069
H   -0.3596668   2.2375043  -0.4019376
O    2.4415193   1.6065293   3.1709423
H    1.7994475   1.4436321   3.8616372
H    2.8789608   0.7644305   3.0469837
O    3.5503953  -1.1317147   2.7644993
H    2.8517297  -1.5050220   3.3014903
H    4.3503485  -1.5410324   3.0937183
O    2.2698238   3.7553351   1.3464593
H    2.8231786   4.4794633   1.6385005
H    2.3927724   3.0770070   2.0102408
O    2.8525055  -0.7904278  -0.0168278
H    3.1827868  -0.8868249   0.8761857
H    3.0631672   0.1124525  -0.2540620
O   -0.6399168   3.5532064   1.1306960
H    0.2902394   3.7428184   1.2519728
H   -1.0357026   4.4044246   0.9445979
O   -0.6335348  -0.9346542   2.0982789
H   -0.0769471  -1.2552812   2.8076869
H   -0.9988473  -0.1154518   2.4319036
O   -1.6242259   1.6291645   3.0915903
H   -2.5728538   1.7358133   3.1592834
H   -1.3524954   2.2960766   2.4613189
O    0.3196574   0.9578145   5.1482986
H   -0.4001225   1.2859063   4.6096671
H    0.2250186   1.4190643   5.9814512
O    4.5956499   3.0236706  -2.9416485
H    4.2876186   3.2074938  -3.8288784
H    5.5316230   2.8522140  -3.0436692
O    2.8628971   1.9526267  -0.9096994
H    3.4462033   2.3156827  -1.5758792
H    2.8393156   2.6188280  -0.2230620
O    0.3790972  -0.6870662  -0.1287459
H   -0.0343892  -0.8186448   0.7452688
H    0.1446122   0.1823832  -0.5045920
H    1.3467512  -0.8048516  -0.0844971
40
   Energy =    -782.4053840      kJ/mol
O   -0.0969706  -2.2771967   2.2415695
H   -0.0114637  -2.8534917   3.0007953
H   -1.0410673  -2.1951038   2.1081778
O   -2.2415672  -0.8453664  -1.0507841
H   -2.4453268  -1.2579952  -0.2116948
H   -2.7966036  -0.0661575  -1.0756691
O    0.9292899   1.6901967  -1.2012769
H    0.2120311   2.1741052  -0.7923471
H    1.6177147   1.6750962  -0.5366758
O    0.6755108   0.5627687   2.5100029
H    0.4811988  -0.3694952   2.4152502
H    1.4406622   0.7058424   1.9532941
O   -2.9051123  -1.8174924   1.6582791
H   -3.5905479  -2.4777286   1.7588647
H   -3.3141116  -1.0016728   1.9463924
O   -1.5707422   2.2931971   2.8353996
H   -1.3640772   2.9462563   3.5037217
H   -0.7922434   1.7381567   2.7939149
O    4.2192031  -1.3882022   0.1396530
H    4.8255318  -1.8187214   0.7420400
H    4.6329986  -1.4741818  -0.7189692
O   -1.3754352   2.9263155  -0.0661368
H   -2.2078943   2.5914812  -0.3989265
H   -1.4341191   2.8142516   0.8824670
O   -3.9469247   1.4994565  -0.6981306
H   -4.1909313   1.3909955   0.2208624
H   -4.7358953   1.8434145  -1.1165438
O    1.4125353  -2.1646291  -0.1983587
H    0.9983805  -2.2904765   0.6551573
H    2.3281864  -1.9749484   0.0052478
O   -3.9860761   0.8582271   2.1835892
H   -4.6759895   1.0738326   2.8107934
H   -3.2269072   1.3594273   2.4807627
O    2.9844840   1.1952570   0.7918259
H    3.6178460   1.8412826   1.1038432
H    3.5133902   0.4295561   0.5686410
O    0.1305069  -0.6022822  -1.6060754
H    0.6553249  -1.2336823  -1.0787373
H   -0.8226711  -0.6873061  -1.4152658
H    0.4385977   0.3138196  -1.4718245
40
   Energy =    -782.3793639      kJ/mol
O   -0.4957862   1.9475199   0.1430474
H   -1.2356175   2.5492076   0.2235014
H    0.1614309   2.2938471   0.7463503
O    1.4450180   2.8583991   2.1183987
H    2.1360153   3.4831912   1.8992895
H    1.8850261   2.0086215   2.1294475
O   -2.6714346   0.2870469   3.0425151
H   -2.9622202   1.1936023   3.1397375
H   -2.1117587   0.1320455   3.8031653
O    2.5101862   0.2423410   2.1141145
H    2.1202637  -0.3604636   2.7469164
H    2.5440341  -0.2560480   1.2978339
O    2.2982570  -1.3921341  -0.3395454
H    1.7452455  -0.9451100  -0.9800133
H    2.9332814  -1.8758175  -0.8674144
O   -3.0502047   3.1933098   3.4917962
H   -3.6324948   3.6664177   4.0858993
H   -2.1786198   3.3054662   3.8707579
O   -0.2799753   3.0488986   4.4783084
H    0.1065039   3.7013629   5.0620683
H    0.3118834   3.0191841   3.7268621
O   -0.0472485  -2.0729166   1.2613658
H    0.7258129  -2.0014721   0.7017917
H    0.2988540  -2.0432417   2.1530965
O    0.2686771  -0.0099072  -1.8158053
H    0.0374277   0.8008733  -1.3630252
H    0.0080725   0.1402895  -2.7243082
O    1.0387400  -1.5988202   3.9093572
H    1.4197895  -2.2390414   4.5099980
H    0.4825934  -1.0516767   4.4636011
O   -0.7308723   0.2542983   5.2872671
H   -0.9597617   0.1956145   6.2146382
H   -0.5026146   1.1741537   5.1545430
O   -2.8602177   3.4042369   0.5971358
H   -3.0634838   3.4689462   1.5300596
H   -3.5518990   3.9056595   0.1658542
O   -1.5895332  -0.1851154   0.8798916
H   -0.9588846  -0.9240353   0.9718989
H   -2.0601203  -0.0142870   1.7174781
H   -1.1467815   0.6200301   0.5514144
40
   Energy =    -782.3357693      kJ/mol
O    0.7083944  -1.8824339  -0.6619344
H   -0.0234390  -2.1654165  -1.2098322
H    1.4869581  -2.0738650  -1.1844705
O   -3.0206483   0.0442033   0.7803609
H   -3.7836492   0.3750684   1.2538682
H   -3.1753402   0.2967558  -0.1296605
O   -2.8616392  -2.8414672   0.4037500
H   -2.9277086  -1.9135266   0.6282770
H   -2.6967168  -3.2788939   1.2388007
O    0.4220211  -2.7751695   2.1389616
H    1.3084846  -3.0029071   2.4185491
H    0.5149255  -2.5396603   1.2160556
O   -2.1143287  -3.8199320   3.1391057
H   -1.2087593  -3.6644182   2.8715037
H   -2.1399909  -4.7484060   3.3696024
O   -0.7574070  -0.3943873   3.3497349
H   -0.3505695  -1.1741585   2.9725195
H   -1.6178664  -0.6918942   3.6446088
O   -2.8279133   2.8932926   2.2560297
H   -2.8718199   3.7066705   2.7583641
H   -3.5319982   2.3526035   2.6134805
O   -0.1908136   0.9587788  -0.4937709
H    0.2119953   0.0914920  -0.5313204
H   -0.9626032   0.8890356  -1.0553116
O   -2.6083036   0.3696924  -2.0687578
H   -2.4301992  -0.5425456  -2.2966875
H   -2.9578895   0.7536644  -2.8726275
O   -1.7498652  -2.4475748  -2.1821519
H   -2.1901548  -2.7170070  -1.3762967
H   -1.9608193  -3.1363008  -2.8122361
O   -3.4048585  -1.4086349   4.2292412
H   -3.5141872  -1.5082577   5.1747431
H   -3.1744516  -2.2848602   3.9210316
O   -4.7452214   0.8769169   2.9828449
H   -5.6904191   0.8523268   3.1306550
H   -4.4104517   0.1082721   3.4443270
O   -0.7556486   1.5620225   1.8512084
H   -0.7656018   0.7698779   2.4209395
H   -0.6072659   1.3245647   0.9164453
H   -1.5716544   2.0862247   1.9585967
40
   Energy =    -782.2849981      kJ/mol
O    3.8524350  -2.6764380   1.7864887
H    4.6413656  -3.1160789   2.1029623
H    3.5425428  -2.1704462   2.5373485
O   -0.1291230  -1.6868499   3.3117993
H    0.7816450  -1.5397527   3.5661915
H   -0.4980476  -0.8082750   3.2231882
O   -1.2246943  -1.8032153  -0.6094354
H   -0.4719877  -1.9307525  -1.1865128
H   -1.2739106  -0.8555229  -0.4857096
O    3.4402798  -1.1634948  -0.6799279
H    4.2540061  -0.8827664  -1.0981292
H    3.7232524  -1.6245359   0.1095142
O    2.7054522  -1.0655561   3.9241282
H    3.0036095  -1.0959037   4.8329915
H    2.5491239  -0.1368423   3.7541179
O    1.5824118   0.8935889   0.2493484
H    1.8111607   1.0897414   1.1576707
H    2.2264867   0.2408161  -0.0243421
O    5.8220841  -0.2671453  -2.0150436
H    6.5055365  -0.7521000  -2.4771723
H    5.9655175   0.6455684  -2.2645066
O   -1.2264021   1.0739441  -0.0193279
H   -1.5059051   1.7656233  -0.6187519
H   -0.2703373   1.1109394  -0.0398864
O   -1.1212163   1.0272546   2.9111860
H   -1.3053510   1.0844701   1.9738110
H   -1.9257961   1.3291971   3.3322957
O    1.6355445  -4.1410251   0.5866844
H    1.6441471  -3.8068720  -0.3100425
H    2.4038780  -3.7449689   0.9973599
O    1.7442011   1.5576013   3.1632247
H    1.9865586   2.4484789   3.4151199
H    0.7872048   1.5600297   3.1650546
O    1.2584916  -2.5671268  -1.9073122
H    2.0119832  -2.0291015  -1.6651748
H    1.4072291  -2.7879443  -2.8265336
O   -0.5024420  -3.1249196   1.3526528
H    0.3258364  -3.5776317   1.1052822
H   -0.3798724  -2.5699330   2.1458439
H   -0.8583589  -2.6048619   0.6076368
40
   Energy =    -782.2156652      kJ/mol
O   -0.1231220   1.1022940  -4.4831752
H    0.5365867   1.5789431  -3.9797455
H    0.3748680   0.6528326  -5.1657011
O   -1.5924505   2.3909133   0.6175262
H   -1.5299461   2.7977862  -0.2464176
H   -0.8281363   1.8172228   0.6680673
O   -1.2948816   3.7497891  -1.9703202
H   -1.7943966   3.3294774  -2.6700873
H   -1.8069660   4.5256748  -1.7431148
O   -2.7122069   2.2798505  -4.0282087
H   -1.9380811   1.8946636  -4.4383448
H   -3.2614987   2.5532403  -4.7626389
O   -3.2415900   5.6855734  -1.0312157
H   -3.3959594   6.6270618  -1.1061894
H   -3.2951267   5.5079975  -0.0923590
O   -4.7560870   3.2199368  -1.8272183
H   -4.2769043   4.0461469  -1.7671179
H   -5.2781311   3.1868698  -1.0258272
O   -4.0180343   0.7192626   0.7421566
H   -4.7098678   1.3433981   0.9604973
H   -3.2046603   1.1969322   0.9037295
O   -1.4896083   0.0454387  -2.1134877
H   -1.0406116   0.2867728  -2.9234328
H   -0.8182469   0.1209909  -1.4356847
O    0.6785503   0.6279676  -0.1806793
H    1.1488304   1.1975910  -0.7891340
H    1.3550779   0.0597433   0.1871287
O    1.3255982   2.5492575  -2.3364359
H    0.5501353   3.0906686  -2.1902084
H    2.0460701   3.1756273  -2.4030117
O   -5.8256695   3.0558925   0.9347950
H   -6.6416187   3.2552643   1.3934116
H   -5.1786382   3.6378341   1.3329731
O   -3.3587658   4.4827014   1.6617211
H   -2.7090191   3.8076122   1.4669516
H   -3.0856245   4.8417651   2.5057107
O   -3.7952826   0.8620270  -1.7613999
H   -2.8861086   0.6283362  -2.0278150
H   -3.9255930   0.7415007  -0.8018801
H   -4.0239915   1.7691020  -2.0390558
40
   Energy =    -782.1927226      kJ/mol
O   -3.5674647  -2.7922516   0.0791136
H   -4.0784894  -2.2604951   0.6889824
H   -3.4701443  -2.2402989  -0.6965978
O   -2.8201349  -1.2000798  -2.2094178
H   -2.0381086  -1.6782443  -2.4844539
H   -3.2435872  -0.9422282  -3.0279848
O   -1.5368891  -1.6866264   3.5419729
H   -2.3590542  -1.7355944   4.0293105
H   -1.2974614  -0.7604375   3.5684265
O   -1.7381338   0.0946206   0.1483377
H   -2.1784001  -0.1700200  -0.6591165
H   -2.4168109   0.5377487   0.6571465
O   -0.3936171  -2.8052881  -2.5173136
H    0.1268514  -3.1153216  -3.2581530
H   -0.7957127  -3.5964359  -2.1591859
O   -4.1055215  -2.1557277   4.8584670
H   -4.2050462  -3.0868955   5.0556281
H   -4.5095494  -1.7088416   5.6020431
O   -3.3468146   1.3771313   2.2252124
H   -2.5152556   1.4531057   2.6927471
H   -3.7335391   2.2507598   2.2806094
O    0.6522485  -2.2378470   0.1782044
H    0.4610024  -2.2959829  -0.7576890
H    0.8673559  -1.3164930   0.3220335
O   -1.8598280  -4.8289428  -1.1084750
H   -2.6189891  -4.3922241  -0.7227259
H   -2.1076925  -5.7525634  -1.1450727
O    0.9101346   0.6689926   0.9093747
H    1.3790588   1.3435698   0.4185519
H    0.0421362   0.6399584   0.5073958
O   -0.6854730   1.0943378   3.3957560
H   -0.1889906   1.5103834   4.1002150
H   -0.0557995   1.0019406   2.6810355
O   -4.7527216  -1.1873734   2.1113338
H   -4.6972031  -1.5546767   2.9932960
H   -4.3519644  -0.3215965   2.1866686
O   -1.4164971  -2.8649786   1.3897749
H   -1.4887077  -2.3685468   2.2267496
H   -2.2283801  -2.7788820   0.8553415
H   -0.6280876  -2.5930338   0.8831764
40
   Energy =    -782.1391159      kJ/mol
O    2.0655792   1.2808287  -1.4783866
H    2.8395136   0.9682613  -1.9465517
H    2.4129390   1.6807620  -0.6813635
O   -1.0607317   1.7645110   2.0473150
H   -0.2869009   1.2348537   2.2383655
H   -0.7206454   2.5236278   1.5740980
O    0.1439611   4.1042339   0.6430167
H    0.1399274   3.9345019  -0.2988039
H   -0.6654277   4.5893038   0.8025415
O    0.0579374   3.2647977  -2.1766431
H    0.7418468   2.5970568  -2.1292998
H    0.1997035   3.6935879  -3.0203803
O   -2.6865556   4.9482127   0.7339759
H   -3.0081507   5.8037569   0.4502999
H   -3.3422929   4.6411854   1.3597507
O   -2.5282391   2.5901140  -1.0366591
H   -1.7341206   2.8276530  -1.5149919
H   -2.6893096   3.3332795  -0.4556147
O   -3.6062159  -0.3307739   1.7562583
H   -3.5751652   0.2685099   2.5017421
H   -4.5140538  -0.6323234   1.7288827
O    0.0386383  -0.4852177  -0.2023932
H    0.4416619  -0.4671222   0.6654177
H    0.6496367  -0.0044437  -0.7604151
O    1.3809319   0.1545506   2.3322327
H    1.8460124  -0.3190865   3.0215942
H    1.9672430   0.8738018   2.0982065
O    2.5596878   2.5518117   1.1319156
H    3.3030316   3.0799537   1.4223587
H    1.8302534   3.1695966   1.0858879
O   -4.6249822   3.7691505   2.4641733
H   -5.4134496   4.0660477   2.9180703
H   -4.2604407   3.0927526   3.0346525
O   -3.2294172   1.6237869   3.9003082
H   -2.3927500   1.7553370   3.4547369
H   -2.9970804   1.5320388   4.8241334
O   -2.3245569   0.2537650  -0.2752856
H   -1.3906554  -0.0176831  -0.1957264
H   -2.8197993   0.0644326   0.5439053
H   -2.4004041   1.1936999  -0.5261944
40
   Energy =    -782.1121547      kJ/mol
O    3.1754777   2.7160155  -1.5232209
H    3.8895203   3.3065339  -1.7625584
H    3.3202518   2.5284322  -0.5960185
O    3.9910483  -0.9637917   0.7812460
H    3.9487741  -0.0143701   0.8937748
H    3.5216707  -1.3158276   1.5372927
O    1.4347798  -3.2692130  -1.4266113
H    1.1831857  -3.4380718  -0.5188458
H    0.6928008  -2.7906971  -1.7958551
O    0.4748005   2.8869628  -2.6785489
H    1.3072128   2.9932455  -2.2185000
H    0.0812289   3.7592039  -2.6663786
O    3.5182800   1.9279346   1.2629136
H    2.6952684   1.7455174   1.7159336
H    4.0284183   2.4403489   1.8898440
O   -0.0716174  -0.6736366   0.4554386
H    0.0727077  -1.5713204   0.7540780
H   -0.3142591  -0.7637087  -0.4658991
O    0.3669350   0.4821063  -4.2002107
H    0.2641380   1.3563430  -3.8247188
H    0.2379590   0.6083091  -5.1400454
O    0.7162818  -3.3887071   1.3813597
H    1.2701761  -2.9952464   2.0553338
H    0.2669007  -4.1054111   1.8288453
O    2.3339335  -1.7018486   3.1189305
H    2.6401224  -1.8380815   4.0153346
H    1.8841318  -0.8575464   3.1450741
O    2.9822902   0.1524809  -2.8953025
H    2.1649882   0.2204215  -3.3885092
H    3.0817635   1.0076503  -2.4774009
O    1.0897095   0.9165672   2.5126993
H    0.6272491   0.4951617   1.7885454
H    0.4119955   1.4085198   2.9758815
O   -0.6622819  -1.4931032  -2.3621840
H   -1.5461115  -1.7552068  -2.6190849
H   -0.3962612  -0.8610127  -3.0296761
O    3.4125201  -1.7827820  -1.4611312
H    3.2544906  -1.0261739  -2.0567456
H    3.6517029  -1.4835520  -0.5636689
H    2.6447681  -2.3847358  -1.4412796
40
   Energy =    -782.0809245      kJ/mol
O    3.1434301  -0.8177850   1.9777614
H    3.8333614  -1.2359718   2.4925097
H    3.5932291  -0.4807738   1.2031934
O   -1.4621668  -0.3125409   2.0440041
H   -0.6550394   0.0571472   2.4013937
H   -1.9961503   0.4494271   1.8201345
O   -1.9481945  -1.4760922  -1.8339916
H   -2.5012676  -0.7013972  -1.7349508
H   -1.2647727  -1.2058170  -2.4469657
O    4.0585563   0.0136358  -0.5860702
H    3.6664180  -0.5058574  -1.2876439
H    4.8445818   0.3925054  -0.9791009
O    1.0296797   0.9134721   2.9202772
H    1.1710795   1.0798582   3.8520352
H    1.7655625   0.3590705   2.6614978
O   -0.4576409   1.7195716  -1.6243626
H   -1.4057317   1.6088467  -1.5556968
H   -0.1987481   2.0954248  -0.7831967
O    2.5517453  -1.8077486  -2.3304994
H    1.8398675  -1.3685739  -2.7954799
H    2.8512469  -2.4855657  -2.9360686
O   -3.3476289   1.0142423  -1.3574106
H   -4.1426873   1.3225693  -1.7917698
H   -3.3812284   1.4102853  -0.4868520
O   -2.8227094   2.1889769   1.2463087
H   -1.9819235   2.6452523   1.2190487
H   -3.3750276   2.7374351   1.8030758
O    1.3696716  -2.4393298   0.2497391
H    1.7708200  -2.2981093  -0.6075753
H    1.9431849  -1.9781939   0.8615295
O   -0.0077782   2.9182416   1.0714405
H    0.4913373   3.7347752   1.0742321
H    0.4749344   2.3403242   1.6620768
O    0.3108977  -0.3523265  -3.4431373
H    0.2674279  -0.0259073  -4.3416985
H    0.1736148   0.4232524  -2.8995546
O   -1.0476772  -2.0778256   0.3859867
H   -1.4171024  -1.8493367  -0.4878002
H   -0.0892557  -2.2527125   0.3309559
H   -1.2445873  -1.3865200   1.0459174
40
   Energy =    -782.0370312      kJ/mol
O    2.2509372  -1.3268421  -1.7732307
H    2.3000526  -2.2048570  -2.1507605
H    2.2501702  -0.7405018  -2.5295744
O    3.5663165   3.1126746  -0.9794618
H    3.4733626   3.9536201  -0.5322242
H    2.6675861   2.8300731  -1.1476025
O    0.8387357   2.1955033  -1.6355608
H    0.5886312   1.4284293  -1.1208798
H    1.2142613   1.8336129  -2.4379741
O    0.3560529  -0.1694946   0.0886088
H    0.9277121  -0.7166262  -0.4496328
H   -0.3843971  -0.7361440   0.3042324
O    1.7047896   0.5791196  -6.5054337
H    0.9827017   1.0385913  -6.9335996
H    2.1261455   0.0863088  -7.2093144
O    1.6805289   1.7483670   1.7854990
H    1.1912755   1.0699679   1.3204645
H    1.3046318   2.5713136   1.4735512
O    5.2612791   3.5959631   1.6837949
H    4.6528303   4.3166814   1.5219113
H    5.7284406   3.8508394   2.4791876
O    4.6029305   0.0374309  -0.5772059
H    3.8783832  -0.5001327  -0.8964359
H    4.8723205   0.5524179  -1.3375141
O    5.0741099   1.7320878  -2.9740507
H    4.7386416   2.4117908  -2.3898280
H    5.8799097   2.1019866  -3.3342076
O    2.3733910   0.8011715  -3.7169928
H    2.1901291   0.7502205  -4.6549002
H    3.2690058   1.1344652  -3.6656048
O    3.2215506   5.4330723   0.8276618
H    3.2473391   6.3756519   0.6641690
H    2.2896333   5.2154008   0.8283059
O    0.5899276   4.1990908   0.4799827
H   -0.2816216   4.5711475   0.6135006
H    0.5150961   3.6990543  -0.3325535
O    4.1021183   1.4003937   1.4291233
H    4.3052697   0.9281538   0.5997231
H    4.5833238   2.2476632   1.4816705
H    3.1410931   1.5312591   1.5363166
40
   Energy =    -781.9963085      kJ/mol
O    3.8335699  -0.7807959  -3.7199731
H    4.2983375  -0.9975534  -4.5279698
H    4.3350288  -0.0589570  -3.3413718
O    0.3438258  -3.6938176  -0.8978026
H   -0.3652210  -4.2170421  -0.5245199
H    1.1114589  -3.9220133  -0.3738585
O    0.0732034  -0.0586478   0.8000194
H    0.5862303   0.7468324   0.8621180
H    0.4106190  -0.6124982   1.5037606
O    3.8376556   0.2423081   0.5352322
H    3.3841861  -0.3787518  -0.0344179
H    3.1851475   0.9171405   0.7214729
O    4.8307731   1.4345633  -2.0609672
H    5.6968760   1.8396267  -2.0204626
H    4.6955304   1.0701787  -1.1864476
O    3.9160781  -2.2291565   2.2691339
H    4.0367841  -1.3991328   1.8083281
H    4.6275840  -2.2538471   2.9086658
O    2.1568790   2.6779430  -2.1587355
H    3.0801710   2.4343277  -2.2222542
H    2.0799749   3.4673777  -2.6942072
O    1.0298172  -1.9563186   2.6902430
H    0.7416475  -2.1361727   3.5849284
H    1.9788662  -2.0768374   2.7153920
O    2.9140849  -4.2069866   0.3458958
H    3.2777792  -3.6939061   1.0672321
H    3.4021763  -5.0298858   0.3672265
O    1.0594322   0.0581927  -3.1177958
H    1.2583984   0.9523847  -2.8408763
H    1.8964462  -0.2892868  -3.4252316
O    2.8118524  -1.7789741  -1.2216670
H    3.0048312  -2.6636805  -0.9119817
H    3.2599486  -1.7172489  -2.0650240
O    1.7328122   2.3134477   0.7192602
H    1.7682985   2.5928804  -0.1953486
H    1.5731664   3.1193781   1.2100153
O   -0.0775595  -1.2605336  -1.3299420
H   -0.0067951  -0.7773527  -0.4851259
H    0.4495367  -0.8304983  -2.0295310
H    0.1715076  -2.1980548  -1.2240873
40
   Energy =    -781.9608743      kJ/mol
O   -4.2537910  -2.4949785   1.0138904
H   -4.3655182  -1.6782039   1.4999434
H   -4.0132294  -2.2170142   0.1303083
O   -3.2740932  -1.9690190  -1.6298401
H   -2.8565330  -2.8112412  -1.8091628
H   -3.6841427  -1.7235133  -2.4589587
O   -1.5968027  -2.0842093   4.1044523
H   -2.2549288  -1.5959093   4.5987036
H   -0.9366078  -1.4308211   3.8740660
O   -1.1608915  -0.3748502  -0.3653514
H   -1.9004172  -0.8186782  -0.7800437
H   -1.5596295   0.1805477   0.3042697
O   -1.9832664  -4.5924728  -1.6437830
H   -1.7664556  -5.2551982  -2.2992518
H   -2.6608161  -5.0007910  -1.1052164
O   -3.8109495  -0.8148369   5.5250799
H   -4.3797306  -1.4704190   5.9282567
H   -3.7914242  -0.0946202   6.1549672
O   -1.8326786   1.2538220   2.0278464
H   -1.0347091   0.9169878   2.4348338
H   -1.6982245   2.2003225   1.9841415
O   -0.4400155  -3.9517970   0.7617397
H    0.1572697  -3.2152261   0.6330349
H   -0.7796546  -4.1405245  -0.1128336
O   -4.0399976  -5.3013859   0.2372132
H   -4.4184337  -4.4695574   0.5212884
H   -4.7381284  -5.9414581   0.3742250
O    1.2148013  -1.5300713   0.6301939
H    1.9812358  -1.3673059   0.0807061
H    0.4973033  -1.0866191   0.1780898
O    0.4251601  -0.2321544   3.1529322
H    0.7988440  -0.6728792   2.3900605
H    1.1826020   0.0043859   3.6878917
O   -4.2898197  -0.1824369   2.6509041
H   -4.2717678  -0.3396087   3.5947380
H   -3.5141314   0.3520436   2.4821157
O   -2.3433285  -3.5128694   2.2546306
H   -2.0646850  -2.9441248   2.9969735
H   -3.0897777  -3.1176181   1.7659839
H   -1.5955711  -3.7112025   1.6598967
40
   Energy =    -781.9102504      kJ/mol
O   -1.4399820   0.4711682  -3.4068701
H   -0.5419160   0.6863883  -3.6578858
H   -1.7462067  -0.1191464  -4.0950607
O    1.6883258   2.0964589   0.3066892
H    2.0502208   1.2797764  -0.0366955
H    1.1472179   2.4368946  -0.4054604
O    0.3303482   3.5013463  -1.8977132
H   -0.6192935   3.4902998  -2.0156527
H    0.4970041   4.2809812  -1.3683299
O   -2.5101794   2.9848729  -2.3883840
H   -2.3177130   2.1398313  -2.7942320
H   -3.1830731   3.3718152  -2.9481527
O   -1.4269524   5.1930745   1.5557268
H   -0.5341360   5.2913005   1.2254514
H   -1.7688183   6.0862144   1.5915056
O   -2.6924674   2.8153252   0.4893328
H   -2.3222461   3.6352181   0.8157728
H   -2.7085916   2.9215431  -0.4616188
O    0.2838808   1.3243218   2.7272171
H    0.0786163   2.1087150   3.2355919
H    0.8884622   1.6286650   2.0506760
O   -0.7673024  -0.4879021  -0.6927042
H    0.1805508  -0.5727885  -0.7937983
H   -1.0799690  -0.2413929  -1.5629478
O    2.1176267  -0.4060805  -1.2791420
H    2.7837656  -1.0856930  -1.3803209
H    2.0877714   0.0289003  -2.1310525
O    1.3676721   1.3449357  -3.5314021
H    1.8961176   1.6310919  -4.2761915
H    1.1503471   2.1531073  -3.0672041
O   -0.4879934   3.7726532   3.9979808
H   -0.9728908   3.9316184   4.8075831
H   -0.9325451   4.3103408   3.3429105
O    1.2673970   5.1185104   0.4657261
H    1.6585659   4.2799026   0.7098063
H    1.9658693   5.7579648   0.6038771
O   -1.6231486   0.7371016   1.2532931
H   -2.0851151   1.5456713   0.9617666
H   -1.2980880   0.2204843   0.4919602
H   -0.9002123   0.9462481   1.8744262
40
   Energy =    -781.8735404      kJ/mol
O    1.5201269   1.2687443   3.1703177
H    0.7318338   1.8083317   3.1129530
H    2.0309920   1.6651079   3.8758416
O   -3.6343383   1.8495554  -1.6564001
H   -3.6665827   1.6096120  -2.5822720
H   -4.5207745   2.1490777  -1.4554813
O    5.2338622   1.0394227   3.1763903
H    5.3018478   1.6115317   2.4122434
H    6.0117421   0.4839209   3.1297866
O    1.4927781   4.2529563   1.2607199
H    2.0920943   4.4697707   1.9746267
H    0.7253419   3.8825536   1.6962595
O   -0.7801708   2.8370076   2.4236443
H   -1.1388415   2.3152431   1.7060313
H   -1.5491544   3.1879052   2.8724054
O    3.4998244   2.4215362   4.9861867
H    4.1601922   1.8915040   4.5402815
H    3.6438138   2.2507098   5.9167439
O    4.6596654   2.9532999   1.0813709
H    4.4101181   3.6686562   1.6660442
H    4.7105360   3.3580463   0.2156667
O    1.1784167   1.6117365  -0.8528626
H    0.2627873   1.5068759  -0.5950285
H    1.2305084   2.5042521  -1.1942620
O   -1.5160428   1.1867024   0.1564170
H   -2.2438184   1.3736600  -0.4362387
H   -1.6069186   0.2563498   0.3614459
O    1.6436429   4.4186431  -1.5766052
H    1.1883428   5.1648993  -1.9660339
H    1.5637877   4.5551768  -0.6327658
O    4.5571109   4.0257548  -1.5327204
H    4.9516564   3.8319898  -2.3828028
H    3.6322459   4.1769331  -1.7266822
O    3.6352895   4.6809981   3.1593048
H    3.6294215   4.0539097   3.8821997
H    3.9442938   5.4969740   3.5524346
O    2.7580777   1.3300307   1.0280116
H    3.4737604   1.9933222   1.0227026
H    2.2923971   1.3178068   1.8854367
H    2.1368509   1.4728627   0.2891869
40
   Energy =    -781.7185050      kJ/mol
O   -2.8017697  -1.4217486  -2.9921890
H   -3.1730736  -2.1948297  -3.4168422
H   -3.4160888  -0.7172709  -3.1975532
O    0.0334325   2.2324241  -3.9087956
H    0.2717788   2.5212116  -4.7895022
H    0.5359102   2.8012881  -3.3259053
O   -2.4222709   2.8100131  -2.3208066
H   -2.1676579   3.6238443  -1.8864079
H   -1.6629695   2.5752468  -2.8539083
O   -3.6614329   1.7366295   0.1176383
H   -3.3409677   2.0296075  -0.7351906
H   -4.6143441   1.7889898   0.0464358
O   -1.3687532   5.0489439  -0.7098637
H   -1.6781156   5.9475451  -0.5973381
H   -1.4927977   4.6436108   0.1481394
O   -2.4230480  -0.9315971  -0.1083025
H   -2.9148812  -0.1249041   0.0440058
H   -2.7012258  -1.2214655  -0.9768902
O    0.5327085   1.8536996   0.1759612
H    0.7901867   2.5108365  -0.4703571
H   -0.1304342   2.2901765   0.7103590
O   -0.0267287  -0.5267971  -3.0934357
H   -0.9189587  -0.8280956  -3.2637180
H    0.0061322   0.3512657  -3.4726152
O    3.5489919   5.3750742  -1.7644516
H    3.8606102   6.1292936  -2.2643501
H    4.3302674   5.0391095  -1.3256036
O   -4.4286872   0.9330485  -3.2276405
H   -3.8232638   1.6607471  -3.0870404
H   -5.0364545   1.2523895  -3.8943425
O   -1.6368868   3.2391333   1.5806207
H   -1.7252873   3.2715310   2.5329794
H   -2.3828460   2.7156781   1.2884038
O    1.0846619   3.9031622  -1.8258472
H    0.4066912   4.5018274  -1.5131062
H    1.8893759   4.4207196  -1.8053252
O   -0.0454988  -0.3932633  -0.6126610
H    0.2115828   0.4887588  -0.2838271
H   -0.9505739  -0.6262811  -0.3320773
H    0.0515038  -0.4524269  -1.5818235
40
   Energy =    -781.6877679      kJ/mol
O   -1.8946297  -1.0382708   0.6526272
H   -2.2732925  -0.1647269   0.5557417
H   -1.4660189  -1.2079991  -0.1860243
O   -0.2881138  -1.9539415  -1.5660735
H    0.0546634  -2.7701984  -1.2026459
H   -0.4241005  -2.1433676  -2.4942311
O    0.9296873   1.4625136   2.6077379
H    0.5835827   1.8329090   3.4194460
H    0.5779229   2.0254412   1.9183719
O    1.0001735   0.4261792  -0.5755460
H    0.7380556  -0.4070422  -0.9665545
H    1.8181387   0.2299133  -0.1191865
O    0.7337057  -4.1928294  -0.0304235
H    0.9880759  -5.1034525  -0.1784526
H   -0.0185379  -4.2469063   0.5586915
O   -2.8153336   1.6761707   0.8599195
H   -2.0386062   2.1865582   0.6317743
H   -3.5472673   2.1853989   0.5123408
O   -0.2223528   2.8282647   0.2814255
H    0.0772490   3.6128380  -0.1774152
H    0.2008868   2.1045174  -0.1799953
O    1.7863846  -2.3108444   1.9473036
H    2.4698448  -1.7256833   1.6212361
H    1.6441643  -2.9336604   1.2347555
O   -1.5071953  -3.7321658   1.7022203
H   -1.9131737  -2.9144151   1.4153116
H   -2.1995602  -4.1887925   2.1796868
O    3.2331915   0.1274975   1.3177214
H    2.6993954   0.6661554   1.9014684
H    4.1228700   0.4617282   1.4300303
O   -0.4109564   2.3852336   4.9464784
H   -1.1917316   1.8752008   4.7317509
H   -0.3599101   2.3545669   5.9016250
O   -2.4508979   0.7630766   3.6147698
H   -3.2770818   0.4786333   4.0051075
H   -2.7007447   1.1337220   2.7685725
O   -0.1175667  -0.8070335   2.4173086
H    0.6077485  -1.4313601   2.2267311
H    0.2156430   0.1051806   2.5122942
H   -0.8179870  -0.8598876   1.7399583
40
   Energy =    -781.6832890      kJ/mol
O    4.8631261  -2.1845115  -1.1928061
H    5.0481129  -1.3542633  -0.7542641
H    5.2696014  -2.0960345  -2.0546650
O    2.5457775   0.8945261   3.6741092
H    2.0726450   1.5589002   4.1747128
H    2.2892466   1.0512781   2.7655543
O   -0.1414775  -1.6483567   2.6151609
H   -0.4046930  -2.4498503   2.1633015
H   -0.4723276  -0.9414171   2.0614227
O    2.0393615  -1.9739976  -0.3560272
H    2.9039958  -2.0848152  -0.7509680
H    2.0271328  -2.5949587   0.3720587
O    4.8883348   0.1380371   0.5835587
H    4.0316037   0.5587970   0.6530140
H    5.5128617   0.8276967   0.8075831
O   -0.7554223  -1.8935414  -1.1230862
H    0.1980044  -1.9185632  -1.0443292
H   -0.9198170  -1.9543993  -2.0638954
O    4.4985545  -4.4195547   0.6717077
H    4.7659945  -3.8846240  -0.0754042
H    5.1672679  -5.1017000   0.7295988
O   -0.8704302  -4.0055367   0.9717048
H   -1.6451276  -4.5630571   1.0414629
H   -1.0143839  -3.4937683   0.1759525
O   -1.0369984   0.4177330   0.6882266
H   -1.1354929  -0.2122507  -0.0254053
H   -1.8529792   0.9177045   0.6808090
O    4.3105367  -2.0671006   2.4644291
H    4.5945090  -1.3592334   1.8863850
H    4.4113967  -2.8605748   1.9389985
O    1.9558389   0.6733582   0.8488714
H    1.9855119  -0.2129899   0.4892080
H    1.0443701   0.9448370   0.7422167
O    1.8786835  -3.9081124   1.8796816
H    1.0611733  -4.3014683   1.5750518
H    2.5640010  -4.4713854   1.5206346
O    2.1398166  -1.5766942   3.5865227
H    2.2531649  -0.6193260   3.7374659
H    1.2926993  -1.7675609   3.1413847
H    2.8929253  -1.9489325   3.0900836
40
   Energy =    -781.5762811      kJ/mol
O    1.8955369   0.6220179  -1.6852979
H    2.7471975   0.9140901  -2.0096733
H    1.7666298   1.1134717  -0.8743063
O    5.3589412  -1.6875438  -0.4853418
H    6.2339850  -1.7741759  -0.1076587
H    5.5149718  -1.4868574  -1.4079634
O   -0.3598614  -2.0262936   0.4145915
H   -0.3984011  -1.3377018   1.0780728
H    0.0516072  -2.7661981   0.8607823
O    3.2643507  -0.7088583   1.2505889
H    4.0005493  -0.7982581   0.6457165
H    2.9055007   0.1586269   1.0647198
O    4.5026416   1.3652589  -2.5749885
H    4.8672284   0.5744979  -2.9720083
H    4.7148488   2.0637664  -3.1937830
O   -0.1504462  -0.0306211   2.5929965
H    0.4626553  -0.5734968   3.0882174
H   -0.8510660   0.1671757   3.2141725
O    1.9847391  -1.8939258   3.4833141
H    2.5418438  -1.4787570   2.8251953
H    2.5066206  -1.8752992   4.2852767
O    3.2066163  -3.0264299  -3.6812872
H    3.1424820  -3.4583953  -2.8297333
H    2.8835509  -3.6766507  -4.3047396
O    5.4759376  -1.2541741  -3.3673975
H    4.7559665  -1.8360197  -3.6101910
H    6.1566598  -1.4316423  -4.0162223
O    3.0638058  -3.4031248  -0.8095298
H    2.6938843  -3.6993446   0.0218926
H    3.8612767  -2.9346978  -0.5636282
O    1.4884829  -4.0485437   1.5496802
H    1.6955967  -3.5017224   2.3072696
H    1.2919325  -4.9082741   1.9212751
O    1.5748716   1.6844304   0.9611850
H    0.9171964   1.2657117   1.5161528
H    1.5885477   2.5960666   1.2520177
O    1.2766392  -1.7254296  -1.4260932
H    0.5967476  -1.7945317  -0.7295604
H    1.5670858  -0.8018177  -1.5476148
H    2.0332073  -2.3137581  -1.2426272
40
   Energy =    -781.4633564      kJ/mol
O    3.5144682   3.2167011  -3.1053883
H    3.6671751   2.2719686  -3.1088948
H    4.2956118   3.5872141  -3.5157372
O    0.2752549   0.4371863  -2.6041163
H   -0.5816414   0.1213387  -2.8901588
H    0.1683783   0.6054824  -1.6681115
O    2.5990725   3.3289111  -0.2492418
H    2.8389617   2.4287353  -0.0301798
H    2.9464658   3.4616410  -1.1310308
O   -0.0250789   3.8201982   0.7266268
H   -0.0043837   4.3910134   1.4944764
H    0.8731354   3.8299544   0.3965250
O    0.0387911   0.8790535   0.2968929
H    0.9368171   0.5798803   0.4379460
H    0.0604903   1.8115677   0.5108968
O   -2.2549573   3.4788837  -1.0364397
H   -1.5433076   3.6686800  -0.4253887
H   -2.5329384   2.5910261  -0.8121926
O   -3.1042819   2.2636111  -4.6067353
H   -3.2556598   2.1569524  -5.5456496
H   -3.0191091   1.3700937  -4.2747360
O    0.6434107   3.0456014  -3.7858488
H    1.5462181   3.3234295  -3.6322204
H    0.5949978   2.1680920  -3.4070552
O    3.1914262   0.2824386  -2.7745545
H    2.2430416   0.1860958  -2.8590293
H    3.5527549  -0.4156120  -3.3204649
O    2.9449290   0.3860722   0.1838618
H    3.1884651   0.1901241  -0.7206523
H    3.6038078  -0.0639454   0.7122690
O   -2.6050502  -0.2079916  -3.2006904
H   -2.8097560  -0.0387044  -2.2812946
H   -2.9681362  -1.0769165  -3.3709531
O   -2.7394973   0.5987260  -0.4100269
H   -1.8640852   0.5271601  -0.0300489
H   -3.3272491   0.3028604   0.2848563
O   -1.6447139   3.8296876  -3.3907945
H   -1.8752209   3.7534054  -2.4456844
H   -0.7058118   3.6134015  -3.5452897
H   -2.2308907   3.2798187  -3.9441719
40
   Energy =    -781.4503092      kJ/mol
O    1.6528600   3.3100821   1.3481205
H    1.7723253   4.1703805   0.9462922
H    1.1993777   2.7949722   0.6811371
O   -2.4545859   3.1198707  -0.6711832
H   -3.2330133   3.5642920  -1.0064319
H   -2.1335308   2.6069554  -1.4125959
O   -2.4031825  -0.7100157   0.7014359
H   -2.3717911  -0.9791147  -0.2164157
H   -1.5764509  -1.0201448   1.0704700
O    2.8729853  -1.2569264   0.3845791
H    3.5884765  -1.8810793   0.5043996
H    3.1301763  -0.4950811   0.9035162
O    3.2656705   1.0242649   2.2820884
H    2.8425860   1.8152614   1.9486586
H    4.1381618   1.3133774   2.5485919
O    1.0628389  -1.5584453  -1.9286233
H    1.6971813  -1.4285169  -1.2239392
H    1.5854624  -1.8710927  -2.6668425
O    1.0544325   0.2593313   4.0974706
H    1.2430249   0.0026545   4.9999123
H    1.9077464   0.4897738   3.7305880
O   -1.7963599  -1.4843600  -2.0818161
H   -2.1957770  -2.2269071  -2.5345203
H   -0.8641313  -1.6979475  -2.0474415
O   -1.3033175   1.3364235  -2.5937054
H   -0.9355035   1.4978238  -3.4623331
H   -1.5538970   0.4129122  -2.6074176
O   -0.6854093   2.3304587   2.9365119
H    0.0175659   2.7912230   2.4789385
H   -0.2377523   1.6537324   3.4439524
O    0.2678862   1.3192154  -0.0920377
H   -0.1124247   1.1533210  -0.9544146
H    0.2319538   0.4725353   0.3525890
O    0.2211401  -1.1429723   1.6491989
H    0.4218656  -0.7935785   2.5172337
H    1.0681207  -1.4209576   1.3010618
O   -2.4656051   1.6758296   1.3496718
H   -2.4244827   0.7345132   1.0958648
H   -1.7376638   1.9118910   1.9551155
H   -2.4752485   2.2547060   0.5641816
40
   Energy =    -781.4498108      kJ/mol
O    2.0372879   5.0259596   0.7616783
H    1.6810242   4.3198835   0.2228055
H    2.9447014   4.7689164   0.9240996
O    0.4642619   2.9859086  -0.5471584
H   -0.3982236   3.3903393  -0.4554746
H    0.4595440   2.6081849  -1.4264500
O    2.3969679   3.5715187   4.6644791
H    1.8849648   2.9907434   5.2269772
H    3.0253368   2.9935791   4.2320561
O    1.4018544   1.8448798   1.9420487
H    0.6623225   1.5429725   2.4691120
H    1.0126852   2.0953408   1.1043925
O   -1.9776442   4.3909480   0.1672990
H   -2.8354072   4.5659116  -0.2193295
H   -1.5793757   5.2552973   0.2679655
O    3.2169489   0.2322222   5.6054935
H    3.9098151  -0.2475610   6.0589203
H    3.6194976   0.5160601   4.7849804
O    4.0147253   1.5729791   2.9913480
H    4.5638267   0.9655918   2.4959496
H    3.1707981   1.5553519   2.5404296
O   -1.2829028   3.8955310   2.9660695
H   -1.6508259   3.9421960   2.0838528
H   -1.2885671   2.9625374   3.1790066
O   -0.3462580   6.6814248   0.7026884
H   -0.2955729   7.6309569   0.5946557
H    0.5585434   6.3818245   0.6165180
O   -0.7843718   1.1721574   3.7545089
H   -0.3570518   1.2354096   4.6084691
H   -1.3241005   0.3841512   3.8144286
O    0.7764428   1.5903542   6.1551424
H    0.5240735   1.6695547   7.0748643
H    1.5318598   1.0028822   6.1636898
O    4.6104837   4.2140632   1.6315462
H    4.5986751   3.4043686   2.1415526
H    5.3902394   4.6777781   1.9361785
O    1.0053390   4.8219824   3.0425015
H    0.0992330   4.4636434   2.9900541
H    1.5547947   4.3071660   3.6631851
H    1.4187554   4.8711726   2.1599751
40
   Energy =    -781.3655643      kJ/mol
O   -4.4698019  -2.0757006   2.9067061
H   -4.3476629  -2.2399450   1.9718493
H   -4.8154985  -1.1843811   2.9502352
O   -4.1419863   0.5045333   0.0765374
H   -4.6149430   0.9917483  -0.5978400
H   -4.6410572   0.6591989   0.8783216
O   -1.1721396  -0.4022483   4.6376171
H   -0.2880264  -0.1420991   4.3797070
H   -1.7118856   0.3656933   4.4510929
O   -1.5052476   1.3134789   1.1122215
H   -0.8727532   0.6073107   0.9813455
H   -2.2893291   1.0220925   0.6472898
O   -3.5415938  -2.3582495   0.1428679
H   -3.9400661  -2.8824551  -0.5515957
H   -3.7587156  -1.4543910  -0.0846167
O   -2.7712065   1.9028242   3.6753656
H   -2.4961301   2.7644067   3.9881912
H   -2.3145946   1.7936780   2.8414328
O    0.2869123   3.0350806   2.6413017
H   -0.2384654   2.6529593   1.9385836
H    0.6485829   3.8357410   2.2618435
O   -1.0236333  -2.8763785   1.4246367
H   -1.7650623  -2.7335374   0.8366480
H   -0.4023812  -2.1841543   1.1994192
O   -4.7560682  -3.9672832  -1.9051094
H   -5.4135229  -4.6310094  -1.6975709
H   -4.3683151  -4.2633241  -2.7284310
O    0.7269342  -0.6142205   1.0093618
H    1.4653961  -0.6274717   0.4007982
H    1.1043035  -0.3186176   1.8376508
O    1.4025393   0.5492978   3.6001941
H    1.2030834   1.4567994   3.3710447
H    2.1978500   0.6050781   4.1295528
O   -5.2790511   0.7360929   2.7759087
H   -4.5599919   1.1991865   3.2052681
H   -6.0689060   1.0840919   3.1892815
O   -2.1122132  -2.4260070   3.6101066
H   -1.7274834  -1.6458506   4.0522883
H   -3.0625813  -2.2983035   3.4293361
H   -1.6232363  -2.6489248   2.7956161
40
   Energy =    -781.1962334      kJ/mol
O   -1.0887807   2.2403776  -0.0949259
H   -1.9156836   2.6972421   0.0579061
H   -0.4518010   2.9397763  -0.2396660
O    0.9103964   4.2562245  -0.5354379
H    1.6916270   4.3355829   0.0115834
H    1.0894804   4.8149853  -1.2914581
O   -4.9966868  -0.3015973   2.5416727
H   -4.4432342  -0.6615508   3.2344749
H   -4.9707201   0.6447585   2.6816288
O   -0.8337965   0.9561998   2.5379359
H   -0.8352371   0.0049992   2.4327385
H   -0.8837146   1.2961334   1.6447368
O   -1.4991547  -0.1085362  -1.6679624
H   -0.9442662  -0.1701432  -2.4452362
H   -1.1922057   0.6772439  -1.2160961
O   -4.6491159   2.5851476   3.0548641
H   -3.9329938   2.4619864   3.6776415
H   -5.3149935   3.0648008   3.5471964
O   -2.4262419   1.7307623   4.7511322
H   -1.9136325   2.2228577   5.3921666
H   -1.8141927   1.5591273   4.0357382
O   -2.3830303  -2.2204474   0.1139535
H   -1.8960681  -2.2024598   0.9376011
H   -1.9024607  -1.6257388  -0.4615687
O   -4.2982851   0.8510142  -1.2877673
H   -3.4238699   0.6518585  -1.6218125
H   -4.1925355   1.6776689  -0.8173311
O   -1.1338234  -2.0051985   2.6997033
H   -1.7596993  -1.8720643   3.4113254
H   -0.4909680  -2.6172922   3.0573756
O   -3.1278541  -1.1375822   4.6643401
H   -3.4084029  -1.5383796   5.4868394
H   -2.8658378  -0.2498481   4.9075003
O   -3.8117412   3.2250075   0.3311482
H   -4.1671744   4.0796997   0.0882085
H   -4.1123556   3.0869498   1.2291584
O   -4.5783195  -1.0813822   0.2554930
H   -4.5491026  -0.3222640  -0.3569378
H   -3.7507697  -1.5972468   0.2204127
H   -4.7789209  -0.7945263   1.1663489
40
   Energy =    -781.1204369      kJ/mol
O    0.5906517  -2.6966804  -1.4266271
H    0.1005550  -3.5169973  -1.3743145
H    0.7948693  -2.4811331  -0.5168547
O   -1.0649251  -0.0083312   2.6832495
H   -1.6973324   0.3282927   3.3177546
H   -0.3448165  -0.3432147   3.2172419
O    1.9755921   2.1641559   1.6612416
H    2.5734929   2.5110380   0.9993967
H    2.5128384   1.5648061   2.1789264
O    3.9161190   2.7609097  -0.4626260
H    3.1698453   3.0244123  -1.0006717
H    4.5742787   3.4381459  -0.6176368
O    2.9732531  -1.4310958  -2.5682553
H    3.5359818  -2.0294771  -3.0593025
H    2.2511379  -1.9789338  -2.2612138
O    3.8941897  -0.1289996  -0.0556527
H    3.7477941  -0.5731681  -0.8905982
H    3.9362219   0.7997841  -0.2824687
O    1.4958934   0.9373221  -3.5135935
H    1.3670341   0.9242342  -4.4617893
H    2.0760897   0.1962294  -3.3403736
O    3.8114771   0.1345203   2.8780639
H    4.6387279   0.3077986   3.3269313
H    4.0656746  -0.0746337   1.9794597
O    1.3474263  -1.0701859   3.8611403
H    2.2196827  -0.6860435   3.7747995
H    1.4516512  -1.7554865   4.5209520
O   -0.4001147   0.1362562  -1.3931055
H   -0.2107509  -0.8011028  -1.3563537
H    0.1238479   0.4579883  -2.1264559
O    1.3651348  -1.2691238   0.9080163
H    2.1909731  -0.8542361   0.6596003
H    1.4098702  -1.3400716   1.8613350
O    1.3396483   3.1097746  -1.6464281
H    1.3550427   2.4942306  -2.3790398
H    0.8410493   3.8585108  -1.9729926
O   -0.1857192   1.3341785   0.7729374
H   -0.5666683   0.7940736   1.4908163
H    0.7079762   1.6508840   1.0035711
H   -0.1821355   0.8477893  -0.0729930
40
   Energy =    -781.0383974      kJ/mol
O   -2.1765790  -2.2254871   0.9086255
H   -2.2294254  -2.0969811   1.8554860
H   -3.0505655  -2.0042094   0.5876348
O    2.5686043  -1.5881706  -0.6251329
H    2.4982903  -2.5218409  -0.8230393
H    3.3205800  -1.5239282  -0.0366971
O    1.8404973  -1.6275171   4.8968891
H    2.5806648  -1.0725826   4.6518362
H    1.1435200  -1.0116294   5.1221806
O    0.4491856  -1.0615046   1.1889383
H    1.0531378  -1.2438455   0.4693240
H   -0.4048744  -1.3439854   0.8623845
O    2.1367249  -4.5122616  -0.7420137
H    2.2032572  -5.1616591  -1.4418048
H    1.2388596  -4.5963394  -0.4216700
O   -0.3635526   0.3246211   4.9924030
H   -0.6931475   0.9799648   5.6070110
H    0.0427398   0.8354356   4.2925128
O    1.1876902   1.3169046   2.6996912
H    0.9289291   0.5930190   2.1297056
H    1.0685602   2.0995982   2.1620574
O    3.1301987  -4.0054389   1.9657945
H    3.7665191  -3.3039278   1.8285726
H    2.9134074  -4.3081255   1.0841860
O   -0.3639800  -4.4982545   0.6707979
H   -1.0718169  -3.8548540   0.7000211
H   -0.7762946  -5.3202925   0.9355650
O    4.6532568  -1.5706405   1.5083017
H    4.4688173  -0.9415655   2.2055090
H    5.5947845  -1.4909400   1.3565628
O    3.7712395   0.2525159   3.6268091
H    4.3230903   0.9061735   4.0558123
H    3.0210541   0.7491543   3.3005832
O   -1.7260862  -1.9273597   3.7268331
H   -1.3819042  -1.1598824   4.1833072
H   -2.1580135  -2.4390822   4.4105217
O    1.1173681  -2.8487444   2.8574484
H    1.3602804  -2.3905210   3.6840140
H    0.7583062  -2.2248996   2.1986026
H    1.8716746  -3.3511176   2.4957461
40
   Energy =    -780.9354625      kJ/mol
O    4.2262358   1.6945878   2.3719613
H    5.0607614   1.2521921   2.2179992
H    4.4696201   2.5882857   2.6126256
O    2.6196949  -2.3707172   2.5518898
H    2.1790334  -3.0599883   3.0484518
H    2.5373353  -1.5905359   3.0999640
O   -0.8441906  -1.5752800   0.7272888
H   -1.3849736  -0.8221079   0.4903568
H   -1.0761681  -1.7600711   1.6371734
O   -2.9783910   0.3172939   3.0248706
H   -2.6859526  -0.5497651   3.3051201
H   -3.6717037   0.5477143   3.6429929
O    2.1828660   0.1598232   3.8882205
H    1.4081556   0.6037159   3.5437874
H    2.9192140   0.6827565   3.5717025
O   -0.1967658   1.4005222   2.9791276
H   -1.1024627   1.1107029   3.0866869
H   -0.1801108   1.8206403   2.1194330
O   -0.0788119   2.4397752   0.1982490
H   -0.9016775   1.9868411   0.0149618
H   -0.2010012   3.3158492  -0.1670117
O   -1.5535860  -2.1555162   3.5057584
H   -1.6672343  -3.1053489   3.5332005
H   -0.8616260  -1.9784850   4.1427062
O    1.0748519  -4.1959520   4.2628348
H    1.3902603  -4.9636163   4.7393432
H    0.9690015  -3.5233154   4.9352982
O    2.3455724   0.8865208   0.2578135
H    1.6057653   1.4927968   0.2267295
H    2.9279717   1.2530620   0.9228773
O    0.5421571  -1.6206604   5.5091404
H    1.1188485  -0.9606243   5.1249131
H    0.4136998  -1.3303000   6.4119366
O   -2.4998054   0.8173699   0.2043061
H   -3.2559812   0.7868610  -0.3814572
H   -2.8749981   0.7625069   1.0829823
O    1.5987855  -1.4473990   0.4984101
H    0.6251610  -1.4937689   0.5441350
H    1.9048154  -0.5282796   0.3811458
H    2.0105246  -1.8611046   1.2803975
40
   Energy =    -780.9039250      kJ/mol
O   -0.5006195   1.3667167  -0.4204668
H   -0.9594936   1.9811522   0.1520319
H    0.4179259   1.4383291  -0.1616285
O    2.2978071   1.0729693   0.2303139
H    3.0956255   1.5492155   0.0011271
H    2.4590996   0.1779238  -0.0675614
O   -3.0128330   0.0965712   2.3187685
H   -2.9157471   1.0279964   2.1216065
H   -2.6965167   0.0076688   3.2175964
O    1.0765202   1.1558689   2.8570628
H    1.0665264   0.2777805   3.2374732
H    1.5809710   1.0613414   2.0493220
O    2.2952491  -1.7364833  -0.5371323
H    1.6241798  -1.6043438  -1.2065025
H    2.9054661  -2.3605936  -0.9295261
O   -2.1704248   2.7594298   1.4530844
H   -2.7344719   3.5081633   1.2604702
H   -1.7711681   2.9709636   2.2967069
O   -0.8821985   2.7686825   4.1101554
H   -0.5102293   3.5008863   4.6014474
H   -0.1252658   2.3349435   3.7167414
O    0.1916638  -2.2844884   1.4246472
H    1.0076618  -2.1993267   0.9319547
H    0.4373432  -2.0943751   2.3298267
O    0.0905012  -0.8997355  -2.1790890
H   -0.1687136  -0.0184070  -1.9109118
H   -0.2737833  -0.9995015  -3.0584039
O    0.5803750  -1.4409305   4.1465750
H    1.0150164  -1.8921366   4.8700051
H   -0.2097396  -1.0678882   4.5369716
O   -1.7694744   0.0906548   5.0103153
H   -2.2777940   0.0648150   5.8207441
H   -1.5106794   1.0074553   4.9189189
O   -3.8988057   4.9686060   0.8381786
H   -3.7032768   5.8247801   0.4579345
H   -4.8480611   4.8804287   0.7545714
O   -1.5006606  -0.7324015   0.5375970
H   -0.8297298  -1.3616930   0.8632191
H   -2.1137333  -0.4680700   1.2492544
H   -1.0843480   0.0456879   0.1211281
40
   Energy =    -780.8504843      kJ/mol
O    0.2101670  -3.5879076   0.4108668
H   -0.0318388  -4.1340533  -0.3368026
H    1.1608426  -3.6770936   0.4750000
O    4.5160091   0.2620512   3.0988587
H    4.2972851   1.1936899   3.1066239
H    4.2315549  -0.0436912   2.2377788
O    0.9626923   1.1434563   4.2904499
H    1.3796909   1.7669127   3.6960885
H    0.1898474   0.8393044   3.8149988
O    0.3276352  -0.6313646   0.5427209
H    0.1915256  -1.5651459   0.3834163
H   -0.2044471  -0.4399524   1.3147967
O    3.0565666  -3.3600567   1.0413463
H    3.3101766  -2.4741547   0.7830619
H    3.8416610  -3.8868568   0.8931584
O    0.7685849   1.8151034  -0.9866633
H    0.1804397   1.9511874  -1.7292383
H    0.4732274   0.9936437  -0.5944653
O   -0.9376014  -3.0750135   3.0320884
H   -1.4677179  -3.7641453   3.4319949
H   -0.7528554  -3.3963770   2.1497927
O    2.8507405   2.7716756   2.7713269
H    2.9944069   3.6710147   3.0652664
H    2.9685617   2.8080553   1.8223032
O    3.3870709   2.4477392  -0.0804396
H    3.9106105   2.9867018  -0.6731257
H    2.5319533   2.3854072  -0.5055748
O    1.9255092  -2.7735587   3.6834243
H    2.3317061  -3.0289294   2.8553897
H    0.9888217  -2.9106198   3.5431315
O    3.2412428  -0.5061702   0.5366244
H    3.4598811   0.3263112   0.1182666
H    2.2860826  -0.5010611   0.5957352
O   -1.2648569  -0.1688117   2.9911694
H   -2.1672360   0.1384232   3.0758448
H   -1.3144835  -1.1086899   3.1644252
O    2.6863538  -0.6125428   4.5665666
H    2.3796527  -1.4869757   4.2608100
H    3.4628030  -0.3114325   4.0579952
H    1.9665638   0.0456724   4.5375727
40
   Energy =    -780.6916790      kJ/mol
O    0.7745796  -2.4804379  -4.3193213
H    0.7321709  -3.0838120  -5.0609361
H    0.6272542  -3.0331016  -3.5520474
O   -2.4974747  -3.4934928  -0.6200829
H   -3.1852082  -4.1475635  -0.4973409
H   -2.1155570  -3.3811624   0.2501883
O   -1.6918430   0.0395012   0.5819586
H   -0.9663429   0.6362334   0.3991701
H   -1.2941405  -0.6768086   1.0765132
O    2.2097728  -0.4780015  -0.6740051
H    1.6883821   0.2978809  -0.4690431
H    2.3543445  -0.4268575  -1.6186397
O    2.4627297  -0.2321217  -3.6288219
H    2.0417545  -1.0343770  -3.9370710
H    3.3306185  -0.2468636  -4.0318145
O    1.6854951  -2.9891390   0.5360992
H    2.5023025  -3.3785596   0.8475932
H    1.9474239  -2.1456738   0.1675737
O    0.4177659   1.7613102  -3.1734206
H    0.3768436   2.4738454  -3.8109708
H    1.1976074   1.2641452  -3.4194398
O   -0.9343124  -2.5832331   1.6375458
H   -0.0253349  -2.7567250   1.3935956
H   -0.9817362  -2.8141544   2.5650573
O   -4.4992419  -5.4816118  -0.2871842
H   -4.4690057  -6.3695700  -0.6428067
H   -5.4151470  -5.3530059  -0.0413596
O   -1.3096188  -0.6368506  -3.3876463
H   -0.8186048   0.1837367  -3.3503227
H   -0.6862328  -1.2734249  -3.7369517
O    0.1936630  -3.8289881  -1.8856038
H    0.7341932  -3.6169053  -1.1248809
H   -0.7026410  -3.8288688  -1.5502080
O    0.3842740   1.8503642  -0.2514735
H    0.3354010   2.0070204  -1.1942999
H    0.5827074   2.7079932   0.1239569
O   -2.6170472  -1.1373854  -1.3797153
H   -2.6409892  -2.0886351  -1.1635291
H   -2.2748387  -0.6123488  -0.6317744
H   -2.1043709  -0.9715081  -2.1932467
40
   Energy =    -780.6342599      kJ/mol
O    2.2926669  -1.1062211  -0.3712997
H    3.0724944  -0.5689189  -0.2333629
H    2.6241137  -1.9128995  -0.7653355
O   -2.2116443   1.4353904   0.5521152
H   -3.0526447   1.4060163   0.0963668
H   -1.5894030   1.0566618  -0.0685551
O    4.4250147   0.7200035   0.3165855
H    5.2743844   0.7879254  -0.1190853
H    4.3738593   1.5024829   0.8651841
O    0.5125790   2.5296744   3.9408114
H   -0.1109119   1.8249973   3.7660527
H    1.3131957   2.0799023   4.2101984
O   -1.2948054   0.3505855   3.0682823
H   -1.7507199   0.6721284   2.2907198
H   -1.9767147  -0.0764826   3.5864174
O    1.3683912  -0.1531609   2.1865833
H    0.4380493  -0.2385293   2.3940143
H    1.5014007  -0.7347475   1.4383075
O    3.7253439   2.9624559   2.0818359
H    3.5331910   3.8797347   2.2755576
H    3.6803198   2.5236710   2.9311249
O   -0.2379937   3.6000132   0.7935884
H   -1.0381908   3.0751183   0.7889769
H   -0.3287529   4.1685284   1.5580519
O   -0.0414691   0.4843829  -1.0672709
H    0.7281184  -0.0761125  -0.9701567
H    0.0338812   0.8438467  -1.9509900
O   -0.0076736   5.2292490   3.2085983
H   -0.5324201   5.7382508   3.8261820
H    0.1350432   4.3916284   3.6489106
O    2.8324448   5.6019314   2.5116653
H    3.0390942   6.4772718   2.1846694
H    1.8997645   5.6390266   2.7228115
O    3.1148499   1.0993041   4.2058021
H    3.5880979   0.5985636   4.8699906
H    2.7512139   0.4360056   3.6195810
O    1.6813687   2.0529674   0.9736490
H    0.9063410   2.6452832   0.9475754
H    2.4410219   2.4821397   1.4105972
H    1.4629149   1.2017519   1.3977900
40
   Energy =    -780.4188457      kJ/mol
O    0.7866038   1.6779462   2.2788253
H   -0.0399638   1.3457035   2.6284709
H    1.2248966   0.9046124   1.9242756
O    4.3065837   1.7936925   0.1149759
H    4.0996865   2.3642500   0.8549144
H    5.2587973   1.8431729   0.0331692
O   -1.9072382   3.0686243  -0.6622091
H   -2.2967206   2.2419380  -0.3780535
H   -1.8320594   2.9839525  -1.6124880
O    0.0281838   0.3586788  -0.7576701
H    0.1859343   0.2752916  -1.6978896
H    0.8422159   0.0624309  -0.3509267
O    3.1615812   3.3455401   2.2257764
H    2.3706296   2.8789452   2.4951015
H    3.3506526   3.9368766   2.9540788
O   -2.6234681   0.3685699   0.3120551
H   -3.1711928  -0.3709578   0.0494760
H   -1.7605373   0.1680291  -0.0498636
O    0.2323027   0.2827046  -3.6625221
H    0.8647333   0.9429179  -3.9453670
H    0.3963684  -0.4668228  -4.2344857
O    2.3620891  -0.2576166   0.8263629
H    2.7521373  -1.0908093   1.0899984
H    3.1093430   0.2959252   0.6004108
O    2.1356489   3.1885265  -1.2558506
H    2.0547491   3.0458668  -2.1986946
H    2.9270800   2.7108333  -1.0082679
O   -1.4883643   2.7162372  -3.5547919
H   -1.2135865   1.8056674  -3.6606746
H   -2.2106353   2.8220745  -4.1736411
O    1.4890104   2.9273548  -4.0805298
H    0.5774379   3.2109363  -4.0136833
H    1.8668198   3.4920647  -4.7544839
O   -1.7739878   0.7858788   3.0949776
H   -2.2300001   0.6499961   2.2646524
H   -2.4509675   1.1068060   3.6904232
O    0.3306967   3.2503401   0.3935770
H    1.0494459   3.2112646  -0.2652540
H   -0.5422783   3.1348819  -0.0268629
H    0.4688923   2.6001774   1.1079832
40
   Energy =    -780.3141917      kJ/mol
O    4.0896406  -0.4751706  -0.8189182
H    3.6545969  -0.8733397  -1.5726089
H    3.6706293  -0.8792709  -0.0593237
O    2.7020995  -1.2592968  -3.2260326
H    2.7499352  -1.9919484  -3.8398604
H    2.8826725  -0.4864730  -3.7608110
O    3.6434956  -2.7802892   3.7184986
H    3.9915401  -2.3836013   4.5168437
H    3.9441315  -3.6882484   3.7513552
O    0.7049255  -0.0914174  -1.4732252
H    1.2487483  -0.6252424  -2.0521371
H    0.4606546  -0.6826213  -0.7614240
O    3.2951768   1.3571697  -4.3941076
H    3.4908365   1.6713940  -5.2766220
H    4.1169822   1.4614702  -3.9149327
O    2.6252999  -1.2190374   1.5360685
H    1.7014963  -1.4554914   1.4552753
H    2.9476271  -1.7558409   2.2598078
O    1.8564668   1.6200284   1.6701279
H    0.9057474   1.6442297   1.5633660
H    2.0559586   0.6982536   1.8325637
O    1.9713205   2.9397361  -2.2889586
H    1.0277658   2.7915258  -2.2290465
H    2.2353134   2.4834065  -3.0876590
O    5.4915967   1.4109068  -2.5525871
H    6.4099572   1.6604587  -2.4516458
H    5.3639954   0.7052533  -1.9188503
O   -0.8798770   2.2276906  -1.7128118
H   -1.6099508   2.2042767  -2.3311121
H   -0.4878903   1.3566466  -1.7718023
O   -1.0259782   1.5247988   1.1843784
H   -1.6304698   2.0643915   1.6935748
H   -1.0779499   1.8790948   0.2968962
O   -0.2334775  -1.2945155   1.0325724
H   -0.9146426  -1.9338861   1.2401070
H   -0.6504885  -0.4451275   1.1757269
O    3.1783509   1.8487287  -0.4223869
H    2.6222248   1.8107190   0.3785280
H    3.5253409   0.9669304  -0.6552285
H    2.6958817   2.2486880  -1.1703452
40
   Energy =    -780.0967709      kJ/mol
O   -1.4473275   1.0219656   2.6414574
H   -1.9015493   0.2284332   2.3588975
H   -0.7769102   0.7107346   3.2493449
O    2.8238516   0.8341885   2.6479164
H    3.6954964   0.7346330   3.0302452
H    2.2234443   0.6094745   3.3584556
O   -1.4844959   1.3645963  -1.4314675
H   -0.7802268   1.3097324  -2.0771038
H   -1.8288053   0.4733940  -1.3761434
O    0.9986909  -0.7292215   0.8811120
H    0.6200513  -1.3547289   1.4985454
H    1.6971972  -0.2990071   1.3739159
O    0.6765954  -0.1200831   4.3877096
H    0.4237758  -1.0014389   4.1135828
H    0.5863462  -0.1303263   5.3403908
O   -2.7124707  -1.4346430   1.6900369
H   -3.6417991  -1.5747611   1.8704999
H   -2.6450968  -1.4734261   0.7361984
O    0.5094445  -1.5056960  -1.8550420
H    0.7239027  -0.7459936  -2.3960699
H    0.7853321  -1.2572595  -0.9729895
O   -0.2998241  -2.4342462   2.9393902
H   -1.1680189  -2.3010095   2.5594730
H   -0.2011680  -3.3851001   2.9840565
O    1.8142587   2.6115629   0.6385449
H    2.3127919   2.4826237  -0.1681091
H    2.2686987   2.0767434   1.2891628
O    0.8075398   1.1450112  -3.2129153
H    0.7916269   1.3046416  -4.1563749
H    1.5782401   1.6199022  -2.9025111
O    3.1612889   2.4470990  -1.9714983
H    3.3919002   3.3394897  -2.2290029
H    3.9654892   1.9448494  -2.1013383
O   -2.3075534  -1.4918985  -1.1761390
H   -1.3999544  -1.6498330  -1.4353146
H   -2.8271759  -1.9860951  -1.8098689
O   -0.6278832   2.2862717   0.6853260
H   -0.9588873   1.9026576  -0.1486178
H   -0.9210706   1.7649462   1.4563295
H    0.3430882   2.3821117   0.6706709
40
   Energy =    -779.9479798      kJ/mol
O   -0.0258171   0.5742377   3.5264094
H    0.7605747   0.4780110   2.9895857
H    0.1595489   0.0664696   4.3161323
O    2.1344495   0.1566966   1.7037511
H    3.0216523   0.5154646   1.7065817
H    1.8853218   0.1408954   0.7798805
O   -2.7470818  -0.4637088   5.3829188
H   -3.6350903  -0.7164114   5.6347790
H   -2.8311965   0.4415737   5.0841887
O    1.3622828  -2.7052057   1.8467475
H    1.0106017  -2.9374296   2.7059586
H    1.6796241  -1.8085197   1.9521047
O    1.1234652  -0.2724352  -1.0031936
H    1.3922715   0.0903211  -1.8469959
H    1.1489417  -1.2205334  -1.1309125
O   -0.0308252  -1.0823794   5.9333473
H   -0.9690460  -0.8937185   5.9332875
H    0.2517848  -0.8921271   6.8276554
O   -2.2806308  -2.8569265   2.7189798
H   -2.1409308  -3.1874571   1.8318018
H   -1.5470102  -3.2076167   3.2236265
O   -1.6935435  -0.3123730  -0.0787872
H   -1.8825562  -1.2282758  -0.2818820
H   -0.8062543  -0.1719558  -0.4087148
O   -2.4312414   2.1362754   4.1647727
H   -1.5008401   2.0137691   3.9771642
H   -2.5310278   3.0816727   4.2748543
O    0.8538660  -3.2160323  -0.8908016
H    1.4107760  -3.9074235  -1.2481262
H    1.0937585  -3.1693320   0.0344670
O   -1.9910814  -3.2437169  -0.1687180
H   -1.1051104  -3.4122478  -0.4888805
H   -2.5529369  -3.7863316  -0.7216546
O    0.0542555  -3.4986551   4.3240652
H    0.2818495  -4.2860927   4.8180230
H    0.0470420  -2.7995768   4.9775855
O   -2.0260122  -0.4014063   2.3791956
H   -1.2797822  -0.0160751   2.8760319
H   -1.9066394  -0.2899325   1.4171616
H   -2.1613635  -1.3389753   2.6133536
40
   Energy =    -779.8139461      kJ/mol
O    2.7559534  -0.3669445  -0.0067885
H    2.7652648  -0.4497032   0.9465821
H    3.6755616  -0.2542305  -0.2465124
O   -0.7547356  -0.5569495   2.0813338
H   -1.5444965  -0.9875592   2.4079902
H   -0.6273596  -0.9220951   1.2059509
O    3.7219375   1.7687674  -2.9065337
H    3.4780484   2.5993912  -2.4985711
H    3.7435514   1.9595218  -3.8440820
O    2.7138331   2.2418811   2.1136393
H    2.4425562   1.4174374   2.5168174
H    2.0523240   2.8744091   2.3932196
O    2.0695408  -0.4827056   2.8021741
H    1.1265372  -0.6147844   2.7065142
H    2.3077237  -1.0027743   3.5694085
O    5.3602529   0.3008392  -1.0369928
H    4.9682650   0.7333432  -1.7953706
H    6.1364936  -0.1370871  -1.3855934
O    2.8071805   3.7640621  -0.9423074
H    2.4395584   4.5527713  -0.5440071
H    3.5826845   3.5692447  -0.4164833
O   -0.4821517   2.0929686   0.8570948
H   -0.2617451   2.7606656   1.5062888
H   -0.6736076   1.3104551   1.3736880
O    0.0650769  -1.2844878  -0.5612679
H   -0.1111569  -1.8836540  -1.2863837
H    1.0175258  -1.1915988  -0.5532676
O    0.5993651   4.2310228   2.4775883
H    0.8631825   4.9249650   1.8736878
H    0.3151421   4.6941724   3.2653453
O    1.5625334   6.0783906   0.3780567
H    0.8899615   6.4888782  -0.1650807
H    2.1515549   6.7952423   0.6126386
O    5.0667372   2.8210474   0.5553398
H    5.3340286   2.0127785   0.1181808
H    4.4395099   2.5376927   1.2202814
O    1.4548765   1.6791441  -0.6338435
H    1.9993203   0.9144269  -0.3674339
H    0.7060677   1.8114446  -0.0223145
H    1.9947151   2.4881005  -0.7135273
40
   Energy =    -779.5632291      kJ/mol
O   -2.1312344  -0.4498872   1.0644663
H   -1.3641644  -0.3276974   0.5054275
H   -2.7382150   0.2380663   0.7921688
O    0.4517469  -0.2850561  -0.2154541
H    0.8081167  -0.5864379  -1.0509305
H    1.0117374  -0.6926907   0.4449215
O   -3.0210950   2.4649154   3.5515243
H   -2.5494345   3.2914013   3.4499925
H   -3.5145972   2.3690581   2.7372036
O   -0.1472987   2.4781605   0.4135091
H    0.3947059   2.7761383   1.1437772
H    0.1935054   1.6095169   0.2009956
O    1.8190126  -1.3219563   2.1380386
H    2.5841897  -1.8646440   2.3273674
H    1.0721798  -1.8639010   2.3917863
O   -2.4199867   4.1690703   0.2091020
H   -2.4375124   4.7208699  -0.5726021
H   -1.6245015   3.6454329   0.1149827
O   -2.6083200   5.9014516  -2.0779603
H   -3.3325961   6.5027885  -2.2502081
H   -2.0043158   6.0386385  -2.8074875
O    0.7433870   0.8714709   3.7539470
H    1.0062598   1.7440021   3.4616485
H    1.2793587   0.2729842   3.2339476
O   -0.7496210  -2.5133894   2.6320819
H   -1.3898785  -2.1293050   2.0334161
H   -1.1518991  -3.3327227   2.9196869
O    1.0994184   3.5741795   2.8426303
H    0.3167909   4.1095916   2.9717789
H    1.8285851   4.1781600   2.9818233
O   -1.5048026   4.9174961   2.8897771
H   -1.7565214   5.7950727   3.1767407
H   -1.8105010   4.8645454   1.9844617
O   -3.9599047   1.7897344   0.8188105
H   -4.8469516   1.7949044   0.4596832
H   -3.5563127   2.5851107   0.4719081
O   -1.6450257   0.4110559   3.3772740
H   -0.6952258   0.5682541   3.5365047
H   -2.1654745   1.2267043   3.5039088
H   -1.7974768   0.0268901   2.4933277
40
   Energy =    -779.4342334      kJ/mol
O   -1.3468021  -1.4893573   3.2512978
H   -0.5637985  -2.0390923   3.2747081
H   -2.0365438  -2.0684315   2.9275994
O    1.2730837  -2.6506785   3.3123109
H    1.7411905  -1.8816693   3.6368906
H    1.7323605  -3.3935576   3.7035228
O   -4.2753150  -0.0856078   2.1880580
H   -4.1506089   0.5595457   1.4923019
H   -4.9455466   0.2980430   2.7532596
O    0.8961410  -2.2528396   0.4412087
H    1.0599329  -2.4644100   1.3600457
H    0.0245237  -2.6067723   0.2655207
O    2.3108184  -0.0560220   4.1410264
H    1.5155644   0.2598242   4.5695863
H    3.0233143   0.2536313   4.6998784
O   -3.5783624  -2.8232554   1.9472144
H   -4.2599027  -3.4276114   2.2406558
H   -3.9876883  -1.9594791   1.9940564
O   -1.4365418  -0.0020318  -0.7048044
H   -0.5249009   0.0926462  -0.9801191
H   -1.6018567  -0.9438645  -0.7431891
O    1.2193326   1.3487595   1.7985872
H    1.5735081   1.0301942   0.9685708
H    1.7464064   0.9120160   2.4673918
O   -0.3518070   0.6693375   4.9312834
H   -0.8705303   1.0928671   5.6149501
H   -0.9038715  -0.0484445   4.6216624
O    1.5237962   0.1767113  -0.8770343
H    1.4956986  -0.7093315  -0.5164930
H    2.2031086   0.1400862  -1.5501201
O   -3.5774461   1.7419100   0.0976010
H   -3.9347754   2.4096639  -0.4874389
H   -2.9216499   1.2868809  -0.4303490
O   -1.8510000  -2.8420935  -0.3687283
H   -2.5091541  -2.9310390   0.3203096
H   -2.0803852  -3.5165930  -1.0076995
O   -1.1086071   0.4986611   1.7575424
H   -1.2443181  -0.2785745   2.3317139
H   -0.2058253   0.8565462   1.8528778
H   -1.3110249   0.2908325   0.8258665
