31
   Energy =     -644.8074300963  kJ/mol
O    2.4452842   1.6637357   1.6357878
H    2.1402273   0.8030839   1.3493093
H    2.2214549   2.2502928   0.9134980
O   -0.3208390  -1.1752818   2.9225290
H   -1.0018339  -1.8462800   2.8794178
H    0.1020643  -1.2071592   2.0646317
O   -1.7944018   2.2679044   1.2079852
H   -1.4839952   3.1681888   1.1131849
H   -1.4203781   1.8049767   0.4585484
O    1.1169270  -0.6855735   0.6197008
H    0.6228148  -0.2512009  -0.0752991
H    1.6241360  -1.3598338   0.1680778
O   -0.4483997   4.7002338   0.8031167
H   -0.1145110   4.9819869   1.6545771
H   -0.9381629   5.4544976   0.4759023
O    1.3184977   2.4744894   3.8547758
H    1.8063064   2.2093028   4.6342436
H    1.8510965   2.1660421   3.1219388
O    1.3921106   3.2108273  -0.5418689
H    0.8451878   3.9045711  -0.1738387
H    1.9879252   3.6653236  -1.1370910
O    0.4855861   5.1054280   3.2891310
H    1.0081381   5.8335342   3.6247677
H    0.9267442   4.3221564   3.6173326
O   -0.2993479   1.1044585  -0.9262820
H    0.3019007   1.8363021  -1.0632357
H   -0.7091721   0.9675981  -1.7801934
O   -0.9177089   1.2736288   3.3537840
H   -0.7521064   0.3187592   3.2398298
H   -0.1093463   1.7426148   3.6344755
H   -1.2928922   1.6675285   2.5436815
31
   Energy =     -643.9405932950  kJ/mol
O   -4.2686533  -0.5651627   1.7364580
H   -4.3941861   0.1157396   1.0758032
H   -3.8895816  -1.3000072   1.2546286
O   -0.7073349  -1.5184319   3.5359839
H   -0.4052702  -1.6102389   2.6325573
H    0.0794100  -1.2881512   4.0298002
O   -3.0261209  -0.6066717  -1.9264084
H   -3.0794825  -1.4194200  -1.4239703
H   -3.1441985  -0.8788604  -2.8362558
O   -0.6138704   0.3366950  -0.6543764
H   -1.3067268   0.1104551  -1.2745513
H   -0.9006562   1.1625179  -0.2649901
O   -4.3163408   1.2819876  -0.4291460
H   -5.1600980   1.6249560  -0.7229108
H   -4.0417065   0.6891663  -1.1284243
O   -2.9400464  -2.4631792   0.1135465
H   -2.0202721  -2.4697804   0.3777869
H   -3.2061805  -3.3817858   0.1479810
O   -2.0429889   2.6636767   0.3198882
H   -2.9029153   2.3900416   0.0012949
H   -1.8627048   3.4795355  -0.1467202
O   -0.3573017  -1.8487762   0.8315327
H   -0.3256787  -1.0263513   0.3432003
H    0.4060911  -2.3385773   0.5262827
O   -1.7729750   2.4903819   3.0616353
H   -2.1592215   3.2267589   3.5353586
H   -1.9039250   2.7040434   2.1380271
O   -2.6581072   0.1361131   3.5577606
H   -3.3080646  -0.1313659   2.8808588
H   -1.9146684  -0.4942365   3.6040616
H   -2.3419396   1.0466217   3.4054524
31
   Energy =     -642.7387296067  kJ/mol
O   -0.8270564  -1.0526210   4.0807667
H   -0.6126153  -1.9358450   3.7811309
H   -1.7641161  -0.9618536   3.9089188
O    1.8197007  -0.3959970   0.9374500
H    1.4804277  -1.2696318   0.7437819
H    2.7553864  -0.5297515   1.0872943
O   -3.1440405  -3.4917879   2.1496695
H   -2.3051287  -3.7897668   2.5007918
H   -3.6936529  -4.2752070   2.1440125
O   -1.9928782  -2.1057153  -0.1007883
H   -2.5416076  -2.6313698   0.4809630
H   -2.2787533  -1.2047655   0.0489319
O   -3.5334307  -1.0003592   3.2088048
H   -3.6345056  -1.9186763   2.9591474
H   -4.2250524  -0.8492595   3.8527610
O   -0.4949825  -3.6197704   2.9361363
H   -0.0198757  -4.3022344   3.4098110
H   -0.0040012  -3.5061751   2.1225734
O   -3.0883009   0.3971602   0.8552555
H   -3.8698763   0.6869929   0.3851617
H   -3.4226347   0.0308223   1.6737106
O    0.4924723  -2.7815863   0.5171862
H   -0.3598161  -2.5058652   0.1803873
H    0.8442986  -3.3566037  -0.1620961
O   -1.2701613   2.3003117   1.7436621
H   -0.9666934   2.9222712   1.0826592
H   -1.9228614   1.7674065   1.2899596
O    0.4468228   0.7141777   2.7940750
H    1.0046188   0.3029211   2.1071125
H   -0.1742221   1.3596491   2.4069633
H   -0.0242339   0.0397620   3.3189129
31
   Energy =     -642.4344848367  kJ/mol
O    4.0213187   0.2337151   2.4834471
H    4.3519299   0.6541102   3.2770562
H    3.7366567   0.9593973   1.9282857
O    4.6685375   0.2011829  -2.8172353
H    3.9489688   0.8183068  -2.6859711
H    4.6488294   0.0053262  -3.7537730
O    2.0289759  -1.9398557  -0.4269245
H    1.9179503  -1.7912718   0.5119298
H    1.4694242  -1.2834726  -0.8415500
O    2.6199347   1.8418870  -1.9512591
H    1.7727808   1.3976974  -1.9216448
H    2.4397969   2.6731407  -2.3899149
O    0.2285542   1.0194615   1.2702728
H    0.5096571   0.2701976   1.7950927
H   -0.4979921   1.3991886   1.7640228
O    1.6539168  -1.1287788   2.2608547
H    2.4823626  -0.7491756   2.5531393
H    1.4306083  -1.7674552   2.9376686
O    2.8919662   2.0749709   0.9363918
H    1.9509495   1.9552497   1.0629049
H    3.0075794   2.0803321  -0.0135851
O    5.8696782  -1.1139398   0.9250579
H    5.3240495  -0.6770083   1.5786873
H    6.3111096  -1.8118118   1.4087564
O    0.4464029   0.2429228  -1.3399872
H   -0.3412996   0.0670229  -1.8542199
H    0.1178463   0.5489245  -0.4948454
O    4.4558185  -1.7047966  -1.1235248
H    4.5559837  -1.0138206  -1.8052173
H    5.0218622  -1.5239132  -0.3495343
H    3.5218078  -1.8123199  -0.8622807
31
   Energy =     -641.7891393637  kJ/mol
O   -4.4224481  -1.8422973   4.0104781
H   -3.6996560  -1.2964605   4.3194848
H   -4.8274303  -1.3304697   3.3105686
O   -1.0963062  -4.0688082   2.5039817
H   -0.6623567  -4.9189878   2.5727836
H   -1.9989107  -4.2376178   2.7735363
O   -0.7460294  -0.4677970   0.9039514
H   -0.3137840  -0.6456525   1.7390457
H   -1.4472956   0.1456095   1.1226051
O   -3.7446756  -4.1243648   2.8724705
H   -4.2372989  -4.8611541   3.2334623
H   -4.0038297  -3.3761272   3.4099004
O   -2.7868633   1.1279299   2.0398419
H   -2.7182302   2.0786334   1.9543802
H   -2.5971657   0.9555939   2.9618866
O   -5.0463342  -0.4394020   1.6045160
H   -4.4084048   0.2735311   1.6294874
H   -5.8646329  -0.0199817   1.3393270
O   -2.1973585  -0.0730332   4.4577844
H   -1.3947743  -0.5737687   4.3129610
H   -2.0838534   0.3168236   5.3243751
O   -4.1257435  -2.7859903   0.3692306
H   -4.4751050  -1.9358773   0.6358870
H   -4.2688485  -3.3526162   1.1270613
O   -0.0806423  -1.5937879   3.4756682
H    0.7887293  -1.6473386   3.8721233
H   -0.3315775  -2.5047166   3.3237085
O   -1.6174138  -2.7642268   0.2834384
H   -1.2984706  -3.3902570   0.9605994
H   -2.5917140  -2.7664585   0.2294036
H   -1.2731904  -1.8649913   0.4417778
31
   Energy =     -641.5213736209  kJ/mol
O   -1.4163860   1.9642978   2.2506989
H   -1.2399128   1.9240194   1.3109722
H   -2.0044756   1.2276721   2.4161814
O   -1.5008572   4.6157761  -1.1685293
H   -0.7942840   5.2336733  -1.3550999
H   -2.0230080   5.0456773  -0.4914807
O   -5.1242610   3.2556669   0.4143573
H   -4.6144853   4.0655674   0.4207756
H   -5.2113812   3.0196689   1.3377024
O   -1.3545588   2.0260610  -0.6392125
H   -1.2448815   2.9415164  -0.8956565
H   -0.7428051   1.5457464  -1.1968025
O   -4.9417713   2.6585694   3.1895264
H   -4.2368812   3.2636788   3.4193609
H   -5.6569174   2.8867055   3.7831350
O   -3.6429780   0.2270488   2.8920816
H   -4.2032599   0.9526274   3.1668019
H   -3.5732959  -0.3292589   3.6676571
O   -2.6359429   4.1312623   3.1660725
H   -2.1585809   4.5229538   3.8972049
H   -2.0776379   3.4112777   2.8732090
O   -4.1980098  -0.7680557   0.3910575
H   -5.0090492  -1.2644782   0.2832095
H   -4.1546816  -0.5799284   1.3283846
O   -3.3147452   5.3839396   0.8195444
H   -3.6240704   6.2861931   0.8976977
H   -3.0157002   5.1557435   1.6995159
O   -3.8743372   1.4534274  -0.8266097
H   -2.9211027   1.6606067  -0.8512339
H   -4.0373803   0.5823859  -0.4180889
H   -4.3784186   2.1565889  -0.3753321
31
   Energy =     -641.1435518181  kJ/mol
O   -0.6566407  -0.2362950   4.7359780
H   -1.1809649   0.0680765   3.9955097
H   -0.4472268  -1.1457185   4.5239730
O   -0.3246682  -3.5896325   1.6734503
H    0.0627765  -3.4401693   2.5356560
H    0.0053791  -4.4476670   1.4075614
O    2.0204985  -0.2030221   1.0727747
H    2.3967252  -0.5804186   1.8676814
H    1.6837108   0.6494231   1.3480248
O    0.6576455  -2.7395517   4.1080682
H    0.7317841  -3.3462753   4.8444385
H    1.5207998  -2.3309384   4.0460096
O    0.8982626   2.1079445   2.2731850
H    1.1862810   2.9764518   1.9928430
H    1.2377020   2.0183645   3.1634701
O   -1.7156767   1.1659716   2.4380335
H   -2.3785672   1.8167171   2.6681587
H   -0.9096446   1.6711715   2.3334558
O    1.6076247   1.1155580   4.7198386
H    1.8222226   1.5873103   5.5243563
H    0.7691506   0.6933262   4.9056682
O   -1.9450842  -0.1205308  -0.0115882
H   -2.7892604  -0.5413040  -0.1733527
H   -2.0531626   0.3175599   0.8323590
O    2.8311473  -1.0809011   3.6488288
H    3.7587677  -1.2439658   3.8184800
H    2.6286741  -0.2957276   4.1571185
O    0.1405129  -1.6018780   0.1230174
H   -0.0240084  -2.3837228   0.6832289
H   -0.6649568  -1.0597458   0.0255663
H    0.8854878  -1.0718515   0.4640014
31
   Energy =     -641.1285576948  kJ/mol
O    0.2481945  -3.3679405   1.5158340
H    0.7837912  -3.8970492   0.9250452
H    0.7149055  -2.5350564   1.5816833
O    0.0554130  -4.2794926  -2.6588333
H    0.5404450  -3.5921094  -3.1150126
H    0.6145540  -4.5174368  -1.9195126
O    1.1996953  -1.7416423  -3.3454275
H    1.6379152  -1.4938771  -4.1593237
H    1.8717322  -1.6426371  -2.6713239
O    1.9038392  -4.4142659  -0.5319605
H    2.5131910  -5.1434951  -0.4189719
H    2.4642299  -3.6576790  -0.7033951
O   -1.2231783  -0.0652991   0.1816005
H   -1.7149154  -0.8311435   0.4774521
H   -1.7106243   0.6815710   0.5286349
O   -1.3281106  -0.6177621  -2.6617170
H   -0.4286098  -0.7701505  -2.9507280
H   -1.2373696  -0.1843482  -1.8133246
O    1.3446893  -0.7451249   1.0315082
H    0.5180806  -0.3317844   0.7830750
H    1.7114129  -0.1659225   1.6992579
O   -2.0945998  -2.6948016   0.6004121
H   -1.2999163  -3.0614292   0.9875988
H   -2.8089668  -3.0874660   1.1017561
O    2.8180037  -1.8181809  -1.0525859
H    2.4018598  -1.3234857  -0.3469286
H    3.7255405  -1.5145057  -1.0556768
O   -1.9970216  -2.9658234  -1.9861264
H   -2.1149657  -2.9586408  -1.0175071
H   -1.8777617  -2.0625318  -2.3354499
H   -1.2593272  -3.5479066  -2.2491317
31
   Energy =     -641.0201022399  kJ/mol
O   -0.6698812   5.4773353  -2.1452188
H    0.0063107   4.8199160  -2.3077480
H   -0.6329789   5.6312312  -1.2013938
O    2.1810431   2.0488099  -0.8210471
H    1.8018393   2.3179740  -1.6574719
H    2.6488349   1.2378758  -1.0195616
O   -1.9055112   1.7519826  -0.1273209
H   -1.8416633   1.6897679  -1.0801608
H   -2.4809529   2.5010831   0.0261934
O    0.7861472   3.1047255  -2.9594615
H    1.2115223   3.2058191  -3.8107471
H   -0.0194141   2.6242284  -3.1493161
O   -3.4442977   4.1369306  -0.0361914
H   -3.5563969   4.2910461  -0.9740259
H   -4.3354578   4.1186256   0.3121617
O    0.4290625   4.2722286   2.2109294
H    0.2401892   4.2946610   3.1488393
H   -0.2094264   4.8704486   1.8232233
O   -3.0123924   4.4147170  -2.7195599
H   -3.5375991   4.8841974  -3.3673233
H   -2.2123829   4.9335031  -2.6377247
O   -1.3104170   5.7654514   0.6688512
H   -1.5166693   6.6681362   0.9106595
H   -2.1633579   5.3450832   0.5609916
O   -1.7591118   1.9982803  -2.9525731
H   -2.1255111   1.3140073  -3.5123706
H   -2.3405058   2.7479725  -3.0782461
O    0.3591465   2.0330241   0.9751822
H    1.0748262   1.9971611   0.3128363
H    0.3942703   2.8608468   1.4906059
H   -0.5151655   1.9111294   0.5593628
31
   Energy =     -639.6934768245  kJ/mol
O   -1.4925961  -0.8602213   0.8070433
H   -1.7131843  -1.7055959   0.4164874
H   -2.0667839  -0.2347768   0.3654791
O    2.7880493   0.4356817   1.1050427
H    2.3829631  -0.3089944   0.6609550
H    3.4100429   0.0412668   1.7161172
O   -1.1537689  -2.5547670  -1.4368969
H   -1.3896760  -3.4051192  -1.8071676
H   -1.4252586  -1.9205962  -2.1002008
O    0.6450939   1.0795748  -2.2001324
H    1.3788843   1.3849007  -2.7332168
H    1.0101640   0.3681524  -1.6743442
O   -2.7916219   1.0681651  -0.6790372
H   -2.6610197   0.7527157  -1.5730652
H   -3.7019503   1.3627096  -0.6591099
O   -0.6700545   0.0474147   3.2386907
H   -1.1763293  -0.4115324   2.5686871
H   -1.3138497   0.2832127   3.9063570
O   -1.7203198  -0.1349747  -2.9111413
H   -0.8753190   0.3140888  -2.9240652
H   -2.0308287  -0.0880400  -3.8151505
O    1.0035436  -0.9465889  -0.4293746
H    0.9359815  -1.7937921  -0.8692989
H    0.1700489  -0.8478273   0.0303905
O   -0.4618660   2.5805236  -0.0712037
H   -1.3495183   2.2370316  -0.1708931
H    0.0052012   2.2666719  -0.8452816
O    0.7736630   1.7607694   1.9906741
H    0.2127506   1.1669370   2.5244586
H    1.6001613   1.3186929   1.7192804
H    0.2878926   2.1087172   1.2192176
31
   Energy =     -639.4934523750  kJ/mol
O   -2.9844070  -1.8781392   0.0837584
H   -3.1894383  -2.8127701   0.0670722
H   -2.0487781  -1.8342052  -0.1125056
O   -2.6175980   1.8100163  -2.7597868
H   -3.2269052   1.1098119  -2.5267421
H   -1.7529429   1.4033870  -2.7061638
O   -0.3015724   2.6529245   0.2829966
H   -0.3386040   2.0105976   0.9914429
H    0.0443328   2.1658610  -0.4646464
O   -4.4406932   0.0190015  -1.4346422
H   -5.2146265  -0.3090681  -1.8920794
H   -4.0307578  -0.7629678  -1.0654156
O   -0.3966038   0.3534218   1.9877856
H   -1.2782800   0.1975915   2.3257431
H    0.1602685   0.3639840   2.7660098
O   -3.0810270  -0.1887881   2.2990342
H   -3.1887993  -0.9253443   1.6976014
H   -3.5280406  -0.4647942   3.0989408
O   -0.2707109  -1.3000234  -0.2032356
H   -0.1311945  -0.8337662   0.6207732
H    0.3786497  -2.0029449  -0.1941029
O   -4.3616083   1.8728769   0.7446064
H   -3.9540930   1.3227115   1.4132622
H   -4.6504889   1.2575541   0.0709767
O   -0.0021206   0.9057454  -1.9717663
H    0.0253061   0.0459471  -1.5524264
H    0.7219825   0.8908179  -2.5973085
O   -2.6353777   3.1819019  -0.6145730
H   -3.3188785   2.7822264  -0.0442470
H   -1.7464229   3.0843288  -0.2241573
H   -2.6681282   2.8143962  -1.5179293
31
   Energy =     -639.4834254273  kJ/mol
O    3.6508979   1.5913211   0.8366865
H    3.4626364   2.1731785   0.1005813
H    4.4640054   1.1500103   0.5918351
O    3.5708794  -2.2058345  -0.0729891
H    3.1519760  -2.3331417  -0.9239674
H    4.3670340  -1.7122722  -0.2689113
O    2.8638161  -0.1259737  -3.8728289
H    2.2729478   0.6185498  -3.7614258
H    3.7211167   0.2062507  -3.6072843
O    5.5535226  -0.1629335  -0.3470056
H    5.6361104   0.2260954  -1.2174577
H    6.4554545  -0.3160496  -0.0660684
O    1.1125295   1.9070882  -2.7651995
H    0.6523438   1.3186980  -2.1669709
H    0.4158243   2.3820161  -3.2178545
O    0.3286490  -0.2068894  -1.0398932
H    0.6495507  -0.9453004  -1.5572157
H   -0.5821522  -0.4275752  -0.8460112
O    3.3699827   2.9997243  -1.6016732
H    3.4083322   3.9553816  -1.5685113
H    2.5234954   2.8073987  -2.0045643
O    1.8442245  -2.0090797  -2.3220879
H    1.5671557  -2.7862657  -2.8069241
H    2.2550425  -1.4492617  -2.9806345
O    5.1517245   1.1976476  -2.7437337
H    5.8292160   1.5116961  -3.3422570
H    4.7011315   1.9906721  -2.4540280
O    2.1122119  -0.4096631   0.9066742
H    1.3558350  -0.2969107   0.3005666
H    2.6499176  -1.1862986   0.6619386
H    2.6563651   0.3992279   0.9488435
31
   Energy =     -639.4662465814  kJ/mol
O   -3.8350041  -1.1838208   4.4213869
H   -3.4848814  -2.0611776   4.5747181
H   -4.6187932  -1.1392365   4.9686878
O   -3.1691144  -1.7993142   1.7341905
H   -3.6874931  -1.3118452   2.3741193
H   -2.8494144  -2.5622056   2.2154803
O    0.9622457  -1.6347327   1.5948897
H    1.4675912  -0.9108487   1.9643070
H    0.7881927  -2.2103499   2.3393503
O   -2.3619433  -3.4756245   3.8514251
H   -2.5601818  -4.4060952   3.9552381
H   -1.4207045  -3.4114566   4.0120590
O    1.6178245   0.8019621   3.0142608
H    2.3907999   1.3573515   2.9147477
H    0.8860567   1.3598758   2.7513930
O   -1.8473161   0.8006898   4.6442103
H   -2.5558747   0.1574447   4.6385709
H   -1.1095087   0.3414260   5.0449200
O    0.6656521  -0.4656532   5.2846259
H    1.0782476  -0.2871582   6.1294666
H    1.1723522   0.0489040   4.6566632
O   -0.9609636   1.7000719   2.3688357
H   -1.3233459   2.5476460   2.1116424
H   -1.4031480   1.4895958   3.1910425
O    0.3754479  -2.9244165   4.0646286
H    0.5349332  -2.1812873   4.6461564
H    0.9895355  -3.5963501   4.3600147
O   -1.1876484  -0.4546925   0.9362848
H   -1.1681343   0.4233140   1.3616192
H   -0.3585715  -0.9441299   1.0952442
H   -1.9645277  -0.9705788   1.2235224
31
   Energy =     -639.4635761160  kJ/mol
O    2.5044487   0.2036976   4.1277461
H    2.1583230   0.9172923   3.5921800
H    1.9307502  -0.5384958   3.9383518
O    4.6807438   2.1894603   1.6440704
H    5.1919420   2.9588823   1.8941052
H    4.9712144   1.5029965   2.2442750
O    3.4037268  -1.2611998  -0.3475589
H    3.8438353  -0.4844790  -0.6923205
H    2.5355328  -0.9509816  -0.0909363
O    4.9421924  -0.0797219   3.2666190
H    5.5868240  -0.2035395   3.9630173
H    4.1043119  -0.0135583   3.7242540
O    0.9698151  -0.2373135   0.6899667
H    1.2010288   0.6361828   1.0052375
H    0.2948927  -0.0830668   0.0292557
O    0.8351898  -1.8175572   2.9650860
H   -0.0351989  -2.0012834   3.3179592
H    0.6684414  -1.3588283   2.1419128
O    1.9065429   2.0164647   1.9988334
H    2.8081010   2.2521617   1.7809089
H    1.4441982   2.8531179   2.0446583
O    2.9030440  -3.6497844   2.9182764
H    2.7246453  -4.5244980   2.5734559
H    2.0560633  -3.2049436   2.8939513
O    4.3316018   1.2208658  -0.9924619
H    4.9490433   1.4470917  -1.6877598
H    4.6801287   1.6520482  -0.2124222
O    4.5437842  -2.1161773   1.6940494
H    3.9725010  -2.7663698   2.1446833
H    4.1322769  -1.7935628   0.8701760
H    4.7761264  -1.3770911   2.2873068
31
   Energy =     -639.4535942566  kJ/mol
O   -2.5579387   0.2615324  -0.5591175
H   -1.9309174   0.9234422  -0.8499287
H   -2.1669543  -0.1080186   0.2323460
O   -4.9992573   1.2484397  -3.2646226
H   -5.7757989   1.1551323  -3.8161009
H   -4.5587223   0.4010251  -3.3251933
O   -3.6199848   5.1699422  -1.6231094
H   -2.7203146   5.2583555  -1.3090588
H   -3.5548113   4.5821188  -2.3754839
O   -3.3151849  -0.8162969  -3.0359473
H   -3.0141337  -0.7595061  -2.1293084
H   -3.4479025  -1.7520114  -3.1865316
O   -1.1190027   4.6400235  -0.3105742
H   -0.3226844   5.1708026  -0.3092246
H   -0.8825821   3.8539670  -0.8025821
O   -2.5924791   3.7415006   1.8961362
H   -1.9164864   4.1438945   1.3511920
H   -2.5327959   4.2030527   2.7323531
O   -1.0880862   2.2935033  -1.8350190
H   -1.6979476   2.5222441  -2.5361595
H   -0.3179756   1.9517450  -2.2888717
O   -5.0759119   1.5279781  -0.4515425
H   -5.2725200   1.4735866  -1.3865495
H   -4.2548697   1.0467773  -0.3506128
O   -3.0761798   3.1535196  -3.5322675
H   -3.7789278   2.5058037  -3.5818736
H   -2.9163239   3.4042548  -4.4418988
O   -4.6345020   3.8888669   0.3222889
H   -3.9692614   3.8816602   1.0361437
H   -4.3419377   4.4379863  -0.4294156
H   -4.8557182   2.9830333   0.0346875
31
   Energy =     -638.9818405962  kJ/mol
O    4.4630492   1.7237241   1.9572969
H    5.3948136   1.5225449   2.0421093
H    4.3352549   1.8787574   1.0216235
O    2.7729844  -0.4748901   2.7073657
H    3.4127531   0.2031567   2.4910328
H    2.7691534  -1.0532003   1.9448738
O   -0.0121855   1.7024047   0.6978938
H    0.4230510   2.5546930   0.6928819
H    0.4150969   1.2106663  -0.0031585
O    2.9320419  -1.6596630   0.2544882
H    2.4074057  -1.1614890  -0.3719548
H    2.7731825  -2.5752918   0.0259299
O    1.7051185   4.0119489   0.7187101
H    2.0721763   4.1286406   1.5947825
H    1.3281651   4.8642221   0.5010227
O    3.0389482   3.7596022   3.1578005
H    3.6852166   3.1119869   2.8771175
H    3.5587003   4.4703650   3.5326676
O    3.5414551   2.4435053  -0.5916547
H    4.1245629   2.8395343  -1.2389549
H    2.9707135   3.1593929  -0.3130687
O    0.8760974   2.6455084   4.5682955
H    0.9655655   2.4890135   5.5081658
H    1.7035467   3.0529845   4.3130658
O    1.6596077   0.4323215  -1.2002532
H    2.3758217   1.0666919  -1.2217692
H    1.3768339   0.3587030  -2.1115548
O    0.5475905   0.6583378   2.9447982
H    1.3896288   0.1710733   2.8690992
H    0.6029123   1.3586919   3.6220199
H    0.2686250   1.0201739   2.0825694
31
   Energy =     -638.2081920875  kJ/mol
O   -1.8686735   1.6585694  -2.9735292
H   -2.3003066   1.8299590  -2.1367677
H   -1.0930641   2.2190720  -2.9626610
O    1.2966203  -1.0076328  -3.3978371
H    1.4740984  -1.0761471  -4.3357383
H    1.7928960  -0.2397280  -3.1151998
O    1.3066581   0.7620601   0.2510715
H    0.6235614   0.0920241   0.2678628
H    0.8545613   1.5716035   0.4879244
O   -2.0640057  -2.8245509   1.5185144
H   -2.4998826  -3.6061707   1.1794967
H   -1.5789996  -3.1331062   2.2836379
O   -0.2465124   3.1892408   0.2355816
H    0.0214687   3.4568692  -0.6432883
H   -0.1122479   3.9682437   0.7750062
O    0.4424863   3.2129781  -2.4521307
H    0.6700167   3.9491879  -3.0196483
H    1.2119512   2.6444879  -2.4765017
O   -2.4860378   1.6464171  -0.1676778
H   -3.3147354   1.8941347   0.2418921
H   -1.8598964   2.2999303   0.1433187
O    2.3113921   1.2231690  -2.1514080
H    3.2587874   1.3553930  -2.1229439
H    2.0727074   1.0029707  -1.2511893
O   -1.1009099  -0.7703303  -0.0410621
H   -1.7424006  -0.0916068   0.1679244
H   -1.3846911  -1.5322719   0.4636800
O   -1.1163874  -0.7280732  -2.6030576
H   -1.4504965   0.1599633  -2.8309785
H   -0.2099250  -0.8626360  -2.9383252
H   -1.1666137  -0.8898835  -1.6420788
31
   Energy =     -637.9158293548  kJ/mol
O   -0.9577289   0.7643407  -1.5797836
H   -0.5184074  -0.0758744  -1.7097310
H   -1.3246163   0.7093586  -0.6976147
O   -0.4759182   5.2292991  -3.2928942
H   -0.0957515   4.4718251  -2.8484197
H   -0.0166227   5.2709040  -4.1314453
O   -3.8038305   4.4339869  -1.0134409
H   -4.2295842   3.5827734  -0.9133378
H   -3.0321803   4.3840932  -0.4495990
O    0.3218186   3.2115434  -1.5126489
H    0.0145654   2.3145413  -1.6423946
H    1.2631360   3.1236221  -1.3641809
O   -4.6179697   1.7683911  -0.5800753
H   -3.9992584   1.4591832   0.0813157
H   -5.4770743   1.5186380  -0.2403492
O   -3.4729011   0.9762840  -3.0769592
H   -2.5890749   0.8421076  -2.7353467
H   -4.0064501   1.1479994  -2.3012721
O   -2.2518305   1.2847792   0.8316671
H   -2.1392094   0.8372570   1.6700535
H   -1.9368210   2.1744094   0.9903436
O   -3.5164490   2.9435495  -4.8859488
H   -4.3098055   2.9164940  -5.4204624
H   -3.5816280   2.1740923  -4.3206713
O   -1.4448641   3.8971743   0.5237496
H   -1.1693957   4.5489172   1.1681094
H   -0.7060011   3.8302450  -0.0807777
O   -3.0407821   4.9201226  -3.3870324
H   -3.2713763   4.1894763  -3.9913236
H   -3.3675251   4.7494671  -2.4835385
H   -2.0804094   5.0929267  -3.3899705
31
   Energy =     -637.7930259988  kJ/mol
O   -3.0197977  -0.5558745   1.0900898
H   -2.6953733   0.3390607   0.9916462
H   -3.7915227  -0.4711404   1.6496539
O   -0.3696551  -4.4187341   1.2489941
H   -0.8906499  -5.0836722   0.7992463
H    0.4682728  -4.4172531   0.7866892
O   -1.5530918   0.4213517   5.3270021
H   -2.1180422  -0.3452468   5.4219184
H   -2.1197726   1.0911855   4.9448413
O   -1.4543660  -2.1909367   2.4698389
H   -1.9444837  -1.7142159   1.8002321
H   -1.0893895  -2.9456659   2.0082901
O   -3.4337641   2.0295141   3.9146862
H   -4.1098145   1.3659072   3.7789181
H   -3.8790799   2.7325115   4.3872746
O   -2.1930554   2.2002338   1.4395383
H   -2.6639083   2.3608937   2.2570573
H   -2.4871747   2.8964177   0.8524497
O   -4.8343053  -0.2468731   3.3208490
H   -4.4535902  -0.9363689   3.8644508
H   -5.7750706  -0.4217990   3.3354417
O    0.4173250   1.4284141   1.7873690
H    1.0476978   2.1218843   1.9812259
H   -0.4084573   1.8891134   1.6400903
O   -3.1094998  -1.9267331   4.6572074
H   -2.5725965  -2.2815232   3.9488924
H   -3.3077124  -2.6825643   5.2097310
O    0.0268877  -0.4108181   3.5226386
H   -0.4163831  -1.1706512   3.1003232
H    0.2182455   0.2930749   2.8744855
H   -0.4940017  -0.0690956   4.2736948
31
   Energy =     -637.3110177886  kJ/mol
O    2.1914728   1.3205825  -3.5524632
H    2.4963111   0.7053870  -4.2191411
H    1.4800989   1.8004708  -3.9761442
O    1.1811730   1.0498048   1.1065748
H    1.7497149   0.4780880   1.6220855
H    1.1240518   0.6236937   0.2515791
O    0.2721796   4.5223745  -0.8631459
H   -0.3236105   3.8414482  -1.1749547
H    0.7008774   4.8469994  -1.6547823
O    0.6407136   0.2704214  -1.4982027
H    0.4154063  -0.6416197  -1.6806004
H    1.2613634   0.5066717  -2.1872823
O    1.5303602   5.1393377  -3.3085639
H    2.4286998   4.8094331  -3.3088664
H    1.6027743   6.0328509  -3.6435888
O    4.2619865   3.4899499  -0.2832708
H    4.8640309   4.1866946  -0.0226166
H    4.2228288   3.5512059  -1.2375064
O    0.2171153   2.8334498  -4.3782496
H   -0.4850269   2.7099573  -3.7398162
H    0.5153081   3.7316485  -4.2362234
O    3.8029430   3.5061364  -3.0313157
H    3.3698247   2.6783132  -3.2386042
H    4.5629688   3.5313551  -3.6123287
O   -1.1961847   2.3725292  -1.9401920
H   -2.1237564   2.2499290  -1.7391166
H   -0.7849744   1.5455582  -1.6894406
O    1.9038700   3.4873080   0.7436241
H    1.6366463   2.5704203   0.9438593
H    2.8102085   3.5218551   0.3837039
H    1.2672706   3.9190063   0.1431548
31
   Energy =     -637.2965853220  kJ/mol
O   -0.7290174  -1.7986024  -1.3659258
H   -0.3406995  -1.8453481  -2.2393532
H   -0.1090616  -2.2614277  -0.8026330
O    1.1270345  -3.8038556  -0.2265694
H    1.5117274  -4.0654235  -1.0628976
H    1.8714283  -3.7449871   0.3719819
O   -1.1788563  -5.9802433  -2.4869962
H   -1.9106113  -5.4733620  -2.8383611
H   -0.4015793  -5.5832329  -2.8795195
O    1.3520070  -4.5934469  -2.8152708
H    2.0672383  -5.0524371  -3.2552974
H    1.2180083  -3.8021812  -3.3366097
O   -3.2535844  -4.2937236  -3.3729788
H   -4.1127414  -4.6713844  -3.5602562
H   -3.4187296  -3.6527856  -2.6817647
O   -3.2653133  -2.5685733  -1.2335241
H   -2.3800740  -2.2074308  -1.2757010
H   -3.8336953  -1.8023489  -1.1580700
O   -1.4487470  -3.4629334  -5.3347215
H   -1.7914756  -3.2658449  -6.2062400
H   -2.2251112  -3.6565673  -4.8097303
O   -2.8560297  -4.2430758   0.9028328
H   -3.2017490  -3.6516752   0.2345704
H   -3.6191259  -4.7343503   1.2064523
O    0.4641483  -2.2715867  -3.8918761
H   -0.2032061  -2.5281672  -4.5280018
H    0.9472950  -1.5664316  -4.3221979
O   -0.8454842  -5.4978119  -0.0418773
H   -1.0044061  -5.7613550  -0.9678765
H   -0.0463181  -4.9434358   0.0367756
H   -1.6254042  -5.0514986   0.3385367
31
   Energy =     -637.1835040535  kJ/mol
O   -2.4503317  -0.6886928  -2.3017812
H   -2.5543803  -0.6847992  -3.2531013
H   -3.3435937  -0.7445637  -1.9629410
O    1.2432694  -1.1129914   0.1210588
H    0.7115832  -1.6410003  -0.4742290
H    2.0589227  -0.9615509  -0.3560437
O   -2.0135769  -0.0455555   2.3863323
H   -2.0727973  -0.9770751   2.1751083
H   -2.7931847   0.3408540   1.9878971
O   -0.8206121  -2.5378548  -1.0706393
H   -0.7038287  -3.3246631  -1.6027536
H   -1.3927499  -1.9769782  -1.5940197
O   -4.8528563  -0.6562834  -0.9778889
H   -4.9446981  -1.4079221  -0.3926918
H   -5.6901871  -0.6072267  -1.4386728
O   -3.8349152   1.3578329   0.6545028
H   -4.4363831   2.0062245   1.0201202
H   -4.3961019   0.7642822   0.1558865
O   -4.7992884  -2.5488344   0.9096720
H   -5.3375520  -3.3284700   1.0449199
H   -3.9132865  -2.8256060   1.1425869
O   -1.5761057   1.7441834  -1.0413088
H   -2.4015665   1.9028512  -0.5838263
H   -1.7557177   0.9934020  -1.6069219
O   -2.0649915  -2.7412132   1.4433540
H   -1.5712396  -2.7936571   0.6252403
H   -1.6388189  -3.3734149   2.0217564
O   -0.1845877   0.8915753   0.9099963
H    0.4119058   0.1740685   0.6244000
H   -0.6386193   1.2993389   0.1485702
H   -0.8236636   0.5769636   1.5769200
31
   Energy =     -637.1501639903  kJ/mol
O   -1.3032822   2.1129885   5.1258293
H   -0.4131731   2.2406730   4.7983333
H   -1.3299882   1.1955018   5.3966729
O   -3.4750470  -1.1956244   4.2733447
H   -2.6371214  -1.2496362   4.7324903
H   -3.7377289  -2.1069344   4.1454248
O   -0.9331209  -0.0656675   1.1829763
H   -0.3334286  -0.4079271   1.8456065
H   -0.6547537   0.8406298   1.0526381
O   -1.0246750  -0.7473961   5.4194408
H   -0.7276488  -1.1339959   6.2429500
H   -0.2847265  -0.8566141   4.8224492
O    0.2690346   4.3651749  -0.6149119
H    0.1296437   4.1413213  -1.5348636
H    0.3534600   5.3184326  -0.6100617
O   -0.4840624   2.6992651   1.4726785
H   -1.3100095   3.0187528   1.8354322
H   -0.2826058   3.3079990   0.7622494
O    1.1124915   2.1472492   3.5909542
H    1.8907282   2.6833547   3.7419171
H    0.7250034   2.5061590   2.7929016
O   -2.8564373   2.7314363   3.1047080
H   -2.4084975   2.5885900   3.9382523
H   -3.5835309   3.3152418   3.3200155
O    0.8266506  -0.5582163   3.3746619
H    1.1636404   0.3332169   3.4620460
H    1.6059371  -1.0972379   3.2404253
O   -3.1891292   0.3243852   2.2411598
H   -3.2097339   1.2566268   2.5287128
H   -2.3589046   0.1161861   1.7725812
H   -3.3338783  -0.2815592   2.9922023
31
   Energy =     -637.0659747345  kJ/mol
O    0.7285266  -1.6655131  -6.1295793
H    0.9984571  -1.9268476  -7.0097458
H   -0.2274819  -1.7037177  -6.1505428
O    1.1980257  -3.4379500  -3.9075853
H    0.3199607  -3.8161506  -3.8649541
H    1.1910320  -2.9041008  -4.7018191
O   -0.6921414  -1.0441801  -1.2048410
H   -0.9684036  -0.4931804  -1.9369132
H   -1.3504825  -1.7375940  -1.1646479
O   -1.5624865  -4.0466515  -3.9314085
H   -1.8763454  -3.3386667  -4.4936374
H   -1.8895253  -4.8449464  -4.3456816
O   -1.2787109   0.3852818  -3.6458906
H   -1.7978410   1.1764732  -3.5031621
H   -0.4472245   0.7038900  -3.9965621
O    1.2468374   0.7121993  -4.8323315
H    1.4472465   1.4683731  -5.3835924
H    1.1891397  -0.0218337  -5.4436560
O   -1.9335002  -1.6623256  -5.4011547
H   -1.9000027  -0.9312294  -4.7845287
H   -2.7100019  -1.4915584  -5.9338224
O    2.9160053   0.1167566  -2.6430000
H    2.5434167   0.3908837  -3.4807848
H    3.8584423   0.0711889  -2.8029604
O   -2.6114981  -2.9632681  -1.5223602
H   -2.3375101  -3.5834259  -2.1977757
H   -2.9729271  -3.5111745  -0.8259273
O    1.5484249  -1.9403730  -1.8761575
H    1.4399622  -2.5478833  -2.6320362
H    2.1398399  -1.1973574  -2.1005275
H    0.6854729  -1.6209987  -1.5513507
31
   Energy =     -636.7713025527  kJ/mol
O   -1.0186740  -0.4936107   4.0191226
H   -0.9323514  -1.3662219   3.6357828
H   -1.9355924  -0.2589652   3.8775126
O    1.8974361  -0.3497376   1.1291723
H    2.5142234   0.0744248   0.5329248
H    1.4446033  -0.9951368   0.5867209
O   -3.5303816  -2.1463728   1.3926363
H   -2.8190510  -2.6233824   1.8196279
H   -4.2388285  -2.7857443   1.3208158
O   -2.0449418  -0.9419993  -0.6583883
H   -2.7357493  -1.3928861  -0.1732725
H   -2.3859656  -0.8691073  -1.5495902
O   -3.4943175   0.2721811   2.7906455
H   -3.7813442  -0.5430191   2.3796523
H   -4.2765688   0.6093920   3.2267913
O   -1.0990065  -2.9106042   2.4609798
H   -0.5217020  -2.8408863   1.7009072
H   -0.8415063  -3.7297489   2.8835279
O   -3.2532202  -0.6997573  -3.1462888
H   -3.5352827   0.1599920  -3.4579350
H   -3.0868902  -1.2014568  -3.9440878
O    0.1868428  -2.2599315   0.0723561
H    0.4925155  -2.9293851  -0.5394015
H   -0.5569071  -1.8518260  -0.3705178
O   -1.8343080   1.4698629   0.7627200
H   -2.5681656   1.3280093   1.3603669
H   -1.8688784   0.7274355   0.1598455
O    0.1060169   1.0489714   2.3434692
H    0.8283329   0.5756162   1.8891786
H   -0.5959379   1.3092867   1.7176249
H   -0.2544398   0.5217252   3.0812144
31
   Energy =     -636.5596412674  kJ/mol
O   -2.0288382  -2.0470003   3.7170045
H   -1.6644443  -2.7694473   4.2280218
H   -2.5611448  -2.4727877   3.0452858
O    1.4977851  -3.8017023   3.9995358
H    1.6486476  -4.3012561   3.1973277
H    2.3454082  -3.7995146   4.4438121
O    0.6809530  -2.3316519   0.6721289
H    0.8286360  -3.2372722   0.9439613
H   -0.0638414  -2.3793686   0.0730832
O   -1.8595604   0.5654208   0.7437706
H   -1.9589063  -0.1182481   0.0815179
H   -1.6244128   1.3486477   0.2466665
O   -1.5883607  -5.6576058   2.4101983
H   -1.4543398  -5.4157581   3.3263857
H   -1.9121697  -6.5575075   2.4444883
O   -0.9754404  -4.4430994   4.7667159
H   -1.1352932  -4.7235949   5.6676158
H   -0.0307387  -4.2958765   4.7252998
O   -3.1440172  -3.5005523   1.5160415
H   -2.7355385  -4.3453045   1.7041642
H   -4.0826974  -3.6862169   1.4999350
O    0.9936809  -5.0080084   1.5331754
H    0.1472238  -5.4241843   1.6949137
H    1.4662318  -5.6315656   0.9820645
O   -1.8860533  -1.9909474  -0.4965532
H   -2.1740165  -2.1964418  -1.3857666
H   -2.4321295  -2.5402947   0.0654694
O   -0.3359779  -0.7271240   2.3684098
H    0.1726904  -1.3340332   1.7982314
H   -0.8222019  -0.0672337   1.8389604
H   -0.9358545  -1.2173188   2.9617417
31
   Energy =     -636.4599556089  kJ/mol
O   -3.5004758  -3.7267555  -2.7178207
H   -2.5688604  -3.7481559  -2.4999077
H   -3.5811831  -4.2965428  -3.4824645
O   -1.6437564  -0.7472923  -0.9254571
H   -1.3977693  -0.0117120  -1.4860490
H   -1.3475387  -1.5221621  -1.4026186
O   -3.8989020  -3.1386865   3.6678503
H   -4.0017373  -3.8334076   3.0177436
H   -4.7028302  -3.1738875   4.1858382
O   -0.9957403  -4.0973023   0.9915349
H   -1.8691350  -4.4305715   1.1963874
H   -0.3982224  -4.7197596   1.4055042
O   -3.6562294  -4.8455459   1.4866824
H   -4.1925308  -4.5307465   0.7592669
H   -3.8572560  -5.7792830   1.5464712
O   -5.0173821  -3.6119557  -0.5141623
H   -5.9457560  -3.7680324  -0.6862468
H   -4.5911125  -3.7426364  -1.3609610
O   -0.9221133  -3.3504359  -1.6802003
H   -0.8254323  -3.7420167  -0.8123475
H   -0.1129957  -3.5782066  -2.1376940
O   -4.3038171  -0.9379467   0.1452396
H   -4.6553642  -1.7959158  -0.0917308
H   -3.5413536  -0.8260065  -0.4221845
O   -0.7837269  -1.3207225   1.7420988
H   -0.8124904  -0.9768314   0.8494831
H   -0.7293821  -2.2698084   1.6319450
O   -3.2023924  -0.9829004   2.4314424
H   -2.2406973  -1.0182756   2.2699592
H   -3.6994969  -0.9024094   1.5956231
H   -3.5033216  -1.7526633   2.9501834
31
   Energy =     -636.3585178922  kJ/mol
O   -1.1378447   0.4054470   5.4429245
H   -1.3213298   1.0152354   4.7285418
H   -1.6531457   0.7357150   6.1786141
O   -3.2219141  -3.0109291   2.8643379
H   -2.7143794  -2.9454511   3.6730235
H   -3.3717401  -3.9492370   2.7504001
O    0.5269792  -1.6198742   1.7146945
H    0.8511917  -0.7365486   1.8892610
H    0.7448047  -2.1157038   2.5037169
O   -1.6283430  -2.4419434   4.9431509
H   -1.6240139  -1.4995370   5.1095918
H   -0.7085738  -2.6646807   4.8007994
O    1.3927814   0.9460744   2.6869539
H    1.6937678   0.7158256   3.5657281
H    2.1516886   1.3570321   2.2734023
O   -1.1174633   1.9932936   3.1084446
H   -0.2045856   1.8214195   2.8783037
H   -1.1667692   2.9446149   3.2001391
O    1.5641232  -0.0340886   5.2585284
H    0.6792846   0.1780088   5.5550527
H    2.1315450   0.2477122   5.9757955
O   -2.8590327   0.7648128   1.2726599
H   -2.2822446   1.3104364   1.8069460
H   -2.9782653   1.2621125   0.4637546
O    1.1506124  -2.6189701   4.2750005
H    1.7403508  -3.3482855   4.4651553
H    1.5265830  -1.8767979   4.7479465
O   -1.9584573  -1.6528594   1.1540396
H   -2.4580581  -2.2222529   1.7691621
H   -2.3164597  -0.7451968   1.1410654
H   -1.0054317  -1.6551015   1.3636176
31
   Energy =     -636.1125400147  kJ/mol
O   -2.9623431  -4.0941473  -1.2428446
H   -3.4069058  -4.8956968  -1.5180422
H   -2.0771427  -4.3770886  -1.0143372
O    0.9474070  -2.0544359  -0.7576384
H    0.5700958  -2.9326947  -0.7112823
H    0.9959312  -1.7657420   0.1534886
O   -2.2088070  -0.2268128   0.5913622
H   -1.4917096  -0.3631331   1.2102640
H   -2.7927330  -0.9717038   0.7328510
O    1.1767535  -6.6871585  -0.6130892
H    2.0873640  -6.5567272  -0.8769593
H    0.9457291  -7.5466091  -0.9649751
O   -1.1981435  -3.6880412   2.2749057
H   -1.2525991  -4.2219212   3.0672806
H   -2.1042383  -3.4436513   2.0875103
O   -3.5105403  -2.7282704   1.0985352
H   -4.4100592  -2.7342961   1.4251552
H   -3.5462601  -3.2354777   0.2877848
O   -0.4486317  -4.4586723  -0.3195660
H   -0.5610115  -4.4414845   0.6306585
H    0.0670836  -5.2474712  -0.4859548
O   -2.4100360  -2.1090778  -3.1333157
H   -2.7753610  -2.8162211  -2.6019616
H   -3.1640875  -1.7399841  -3.5926931
O    0.1290617  -1.2605409   1.8895567
H    0.6390347  -0.8535453   2.5896520
H   -0.1933122  -2.0768983   2.2709840
O   -0.9662924  -0.6241230  -1.5956169
H   -0.1556512  -1.1123118  -1.3574611
H   -1.5162883  -1.1335130  -2.2202864
H   -1.4737627  -0.3708051  -0.8015832
31
   Energy =     -636.0377729895  kJ/mol
O   -2.1112365  -1.6555651  -4.1642169
H   -2.9945043  -1.4432588  -4.4652409
H   -1.7151820  -0.8073731  -3.9653138
O    0.7727440  -4.2844951  -3.3412856
H   -0.0436818  -4.1941412  -2.8502293
H    0.5774508  -3.9139630  -4.2017609
O    0.3980928  -1.1118606  -1.1274434
H    0.2272831  -0.4706410  -1.8170177
H   -0.3491332  -1.7086406  -1.1642970
O   -0.1378046  -2.8034192  -5.6217411
H   -0.9687697  -2.4760118  -5.2780078
H   -0.3790667  -3.2894979  -6.4100122
O   -0.3019488   0.3614710  -3.4872480
H   -0.4330974   1.3071636  -3.4215461
H    0.3619151   0.2580764  -4.1687505
O    1.4540257  -0.5757162  -5.4739186
H    1.5977918  -0.1069530  -6.2957724
H    0.9546998  -1.3525684  -5.7249674
O   -4.6445265  -0.8225387  -4.9744103
H   -5.0186007  -0.8829846  -5.8531970
H   -5.4034220  -0.7921231  -4.3921700
O    3.5565604  -1.1985209  -3.7602368
H    2.9919088  -1.0110882  -4.5098292
H    4.3589333  -1.5494854  -4.1460772
O   -1.4432574  -3.1393836  -1.9538136
H   -2.1209503  -3.5687682  -1.4320738
H   -1.9233754  -2.6974154  -2.6538151
O    2.2109388  -2.6115492  -2.0750628
H    1.7399206  -3.3287079  -2.5398324
H    2.7772566  -2.1045616  -2.6869723
H    1.5889414  -2.0275515  -1.6015107
31
   Energy =     -635.9661963145  kJ/mol
O    2.2403288   0.3671871   1.6615648
H    2.3454732   0.7412891   0.7870115
H    2.8361015   0.8743143   2.2126802
O    4.4902801  -0.6372687  -1.4009740
H    5.0036475  -0.6072328  -2.2080694
H    3.8295620   0.0462014  -1.5112983
O    1.4788886  -3.2438010  -2.5848799
H    1.0091286  -2.4121063  -2.6437087
H    0.8502499  -3.8469408  -2.1887904
O    2.2603248   0.9659742  -1.1600611
H    2.1560820   1.8678583  -1.4626990
H    1.5013325   0.5042528  -1.5158634
O   -0.3125712  -4.5647979  -0.7975500
H    0.2479390  -4.9382583  -0.1176920
H   -0.9217846  -5.2686286  -1.0196595
O    1.5278529  -5.0459983   1.1448848
H    1.6935338  -5.7711419   1.7470209
H    1.7257012  -4.2607094   1.6548148
O   -0.7226149  -2.0505172   0.1239346
H   -0.8456566  -2.9614056  -0.1425130
H   -1.4819504  -1.8565124   0.6731367
O    1.8248110  -2.2774153   1.2978599
H    0.9322640  -2.0976318   1.0030907
H    2.1355892  -1.4417144   1.6455266
O    0.2114034  -0.7104185  -2.0867626
H   -0.2927049  -1.0277239  -1.3377344
H   -0.4458476  -0.3572599  -2.6860551
O    3.2088254  -2.7768838  -0.7940291
H    2.7300255  -2.6270006   0.0429126
H    2.5970610  -3.0232035  -1.5132346
H    3.7483531  -2.0011567  -1.0376329
31
   Energy =     -635.6690747107  kJ/mol
O   -1.4346029  -0.0448483   2.5183441
H   -0.8319416  -0.7780132   2.3953812
H   -1.8511772   0.0691478   1.6643405
O    2.3278110   1.6510320   3.3238280
H    2.5464491   0.8193093   2.9039638
H    2.7136633   1.5876028   4.1972958
O   -0.5526604  -1.8705383  -0.7550145
H   -0.8172566  -2.5379609  -1.3877761
H   -1.2901237  -1.2612942  -0.7263671
O    1.3816319   1.8624285   0.3949474
H    2.0159292   2.5263182   0.6647041
H    1.8185540   1.0287718   0.5680563
O   -2.3327511   0.2067335  -0.1416840
H   -1.9726364   1.0224332  -0.4892507
H   -3.2678536   0.2536635  -0.3397553
O    0.3828561  -2.0608262   1.7422646
H    0.0541732  -2.2120257   0.8562863
H    0.3516933  -2.9213497   2.1598523
O   -0.9278666   2.4917325  -0.8038963
H   -0.0254262   2.2161060  -0.6442635
H   -0.9154836   2.8519023  -1.6904490
O    2.5672700  -0.4294024   1.5578618
H    3.3655355  -0.8694542   1.2663521
H    1.9172715  -1.1289005   1.6215451
O   -0.7948389   3.9917822   1.5599800
H   -1.0121500   3.6460380   0.6944813
H   -1.5255883   4.5700857   1.7777449
O   -0.2245109   2.0654413   3.1861874
H   -0.6935142   1.2478981   2.9335122
H    0.7386327   1.9189241   3.2416193
H   -0.4371854   2.7984880   2.5782420
31
   Energy =     -634.7817468075  kJ/mol
O    2.7073743  -0.8093174   3.1559516
H    2.1972367  -0.0413028   2.8995057
H    2.3615665  -1.5187336   2.6146598
O    4.1245353   2.5494002  -0.1014122
H    4.5453665   3.2823494  -0.5503419
H    4.1468052   2.7904320   0.8244706
O    5.1636339  -0.0716403  -0.0184794
H    5.0030499   0.8702379  -0.0726040
H    4.4091365  -0.4690272  -0.4528394
O    3.9123797   2.5586695   2.5582927
H    4.1982980   3.1668676   3.2396128
H    2.9846959   2.4117171   2.7417565
O    2.6659649  -1.0838849  -0.9572714
H    2.1617575  -0.2738045  -0.8838152
H    2.5650268  -1.3472396  -1.8717697
O    2.4845279  -2.8881556   1.1954805
H    1.7834439  -3.5368671   1.1362696
H    2.4199070  -2.3900046   0.3809126
O    1.3337945   1.5171645   2.3348370
H    1.1959630   1.5497584   1.3883744
H    0.4794037   1.7309327   2.7092309
O    5.1234308  -3.5285297   2.0408152
H    5.7261513  -4.0158610   1.4794887
H    4.2778099  -3.5923391   1.5973008
O    1.6442006   1.4772071  -0.4493769
H    1.0452113   1.9251816  -1.0463543
H    2.4473956   1.9965670  -0.4809106
O    5.1188335  -0.9699460   2.3598697
H    5.3063040  -1.9271453   2.3314102
H    5.1838397  -0.5694209   1.4724355
H    4.2502926  -0.7907476   2.7669450
31
   Energy =     -634.4785677241  kJ/mol
O    0.0729738   1.5395356   2.7271968
H   -0.0318596   1.8174362   1.8174538
H   -0.6514054   0.9324991   2.8776390
O   -0.2726994  -1.2595166   1.0671864
H   -0.4401882  -2.1028937   0.6470508
H   -0.7736716  -1.2936078   1.8818740
O    2.7573174  -0.8469997   3.9614886
H    1.9793559  -1.0062978   4.4955778
H    2.9982533   0.0592028   4.1527951
O   -1.4442806  -0.6950347   3.4733045
H   -2.3599920  -0.8167191   3.7233381
H   -0.9475658  -0.9465978   4.2516628
O    3.3554995   1.9634534   3.7773769
H    2.6715173   2.4656732   4.2198641
H    4.1739305   2.2992246   4.1424518
O    0.9971506   3.0178774   4.7554738
H    0.4848141   2.6788170   4.0217160
H    0.7529651   3.9414652   4.8121322
O    0.7677322   1.1297241   6.8111780
H    0.3501645   1.4328053   7.6171744
H    0.7509802   1.8909094   6.2313784
O    2.6136783   1.8566970   1.0747269
H    2.9833552   2.0915193   1.9256374
H    3.2667254   2.1508017   0.4399961
O    0.3769871  -1.1575478   5.4572139
H    0.4244258  -0.4061776   6.0480131
H    0.3801414  -1.9190743   6.0367988
O    2.1952538  -0.6575798   1.5144272
H    2.4316728  -0.8035012   2.4498408
H    1.2628513  -0.8895123   1.3440792
H    2.3888981   0.2581480   1.2385103
31
   Energy =     -634.0394216257  kJ/mol
O    2.4938069  -1.3915496   2.8968747
H    2.5460623  -0.5764315   2.3981733
H    2.1147967  -1.1347842   3.7372758
O    3.1260869  -1.3034785  -2.8165661
H    2.8847566  -1.8376610  -3.5730448
H    2.3251473  -1.2495941  -2.2955637
O    3.9887561  -4.0352316   0.2024141
H    3.0615076  -3.8467802   0.3457578
H    4.4130144  -3.7918730   1.0249910
O    2.2683309  -2.8197180  -4.9934196
H    2.1753906  -2.3480350  -5.8209029
H    2.6645518  -3.6560508  -5.2371568
O    2.8289270   0.5192562   0.9470722
H    2.2230257   0.2252751   0.2671384
H    2.6950506   1.4656395   0.9948965
O    5.0257427  -2.4831712   2.3879843
H    4.2438457  -2.1640834   2.8381746
H    5.6140859  -2.7547083   3.0922365
O    1.1833228  -0.9044957  -0.7905705
H    1.0521398  -1.6935427  -0.2651686
H    0.2997081  -0.6271859  -1.0317670
O    5.4949184  -0.4426879   0.4096045
H    4.6759921   0.0415632   0.5131026
H    5.5549209  -0.9836321   1.1967705
O    1.3929077  -3.0379214   0.9564231
H    0.7133853  -3.6690467   1.1926040
H    1.6045179  -2.5945852   1.7777181
O    4.9495676  -2.2257707  -1.3318345
H    4.2711735  -1.8912358  -1.9483193
H    5.2718444  -1.5186808  -0.7416251
H    4.6197600  -2.9899079  -0.8224163
31
   Energy =     -634.0348082168  kJ/mol
O   -3.7956123  -2.5080854   0.4889215
H   -3.7493784  -1.8557945  -0.2098132
H   -2.9660306  -2.9816039   0.4303920
O   -2.0575840   2.2979325   0.9529790
H   -1.7153347   3.1811437   1.0895611
H   -1.5941998   1.9780511   0.1791559
O   -1.6590441   0.1314080   2.7462796
H   -0.9745745  -0.2550855   2.2004083
H   -1.8776457   0.9546269   2.3099594
O   -1.1035842   0.6198203  -1.0840418
H   -1.9493919   0.2645630  -1.3565356
H   -0.6760391   0.8751080  -1.9012839
O   -1.2089048  -3.5640318   1.1228975
H   -0.7847301  -4.3067202   0.6935479
H   -0.6299401  -2.8225768   0.9471256
O   -2.2575159  -3.6988201   3.7657749
H   -1.6686979  -3.8176870   3.0207815
H   -1.6821161  -3.7090777   4.5304063
O   -3.6356677  -0.3619219  -1.3506462
H   -4.1455703   0.2527887  -0.8234067
H   -4.1295169  -0.4457051  -2.1660876
O   -4.5854664   1.1927620   0.5978761
H   -3.9063089   1.8417860   0.7805349
H   -5.4080755   1.6710144   0.7000529
O    0.0496752  -1.0717491   0.8136336
H    0.9980626  -0.9515942   0.8580811
H   -0.2206263  -0.5658930   0.0475410
O   -3.4955847  -1.6287723   2.8547927
H   -3.1534529  -2.3868039   3.3652037
H   -2.8534938  -0.8941917   2.8375830
H   -3.7526473  -1.8961558   1.9522349
31
   Energy =     -633.9207527517  kJ/mol
O   -0.9197948  -0.9876988   5.2027387
H   -0.3000379  -1.3666092   4.5796982
H   -1.6678436  -1.5844522   5.1901038
O   -0.2092971   0.9600889   1.7528590
H   -0.7997690   0.9377182   1.0000684
H    0.4211200   1.6488243   1.5429325
O   -1.7936184  -3.1935327   2.2873630
H   -1.7228367  -3.9440403   1.6978043
H   -0.9081163  -2.8323689   2.3233925
O   -3.0664102  -0.6996779   1.8202603
H   -3.9333003  -0.7467974   2.2229171
H   -2.7582284  -1.6056094   1.8074761
O   -3.0478737  -2.7903271   4.7152342
H   -2.6822365  -3.1736563   3.9182277
H   -3.1576621  -3.5321680   5.3097675
O    0.4447343  -1.6231508   2.7343840
H    1.3598844  -1.8728737   2.6079327
H    0.3530481  -0.7983310   2.2578159
O   -5.0510407  -1.0245945   3.8452553
H   -5.9596208  -1.3104030   3.9382438
H   -4.5393981  -1.7059240   4.2809884
O   -1.9214786   0.6252328  -0.2137331
H   -2.3549084   1.2820981  -0.7582677
H   -2.6309129   0.2220157   0.2862371
O   -4.0368092   1.5371249   3.8741736
H   -4.5110366   0.7193515   4.0231913
H   -4.3829348   2.1386989   4.5330795
O   -1.4988433   1.1692032   4.0141129
H   -1.2824377   0.3698103   4.5301799
H   -1.0606713   1.1577545   3.1422988
H   -2.4638476   1.2828114   3.9244160
31
   Energy =     -633.4559876691  kJ/mol
O    0.1590230  -3.5635690  -3.6963383
H    0.6997861  -3.6562322  -4.4804557
H   -0.7312524  -3.7467927  -3.9958211
O    1.7125300  -1.4658152  -1.0520848
H    2.3922298  -1.2837581  -0.4034597
H    1.4663344  -2.3767211  -0.8924307
O   -0.8720727  -0.2659699  -1.2525745
H   -1.4224356  -1.0408593  -1.1407787
H   -0.0117269  -0.5342452  -0.9305731
O    0.4444418  -3.9419899  -1.0878717
H    0.4670806  -4.0549095  -2.0379179
H    0.7342667  -4.7847325  -0.7391057
O   -1.8885508  -1.2900114  -5.2236118
H   -2.5942208  -0.7752055  -5.6145797
H   -2.3373695  -1.9699604  -4.7215337
O    2.1598025  -3.0739558  -5.6874463
H    2.9772299  -3.5589108  -5.7991707
H    1.9304913  -2.7836535  -6.5700516
O   -2.6484213  -3.4339158  -3.6678845
H   -2.6654187  -3.2789739  -2.7236624
H   -3.3813376  -4.0284418  -3.8267043
O    2.0997440  -0.8320917  -3.8239122
H    2.1756329  -1.5917929  -4.4009272
H    2.1696970  -1.1937272  -2.9406355
O   -2.0894017  -2.8377513  -1.0074368
H   -1.2981664  -3.3481398  -0.8362599
H   -2.6481870  -2.9992435  -0.2474825
O   -0.2854480   0.0515482  -3.7008250
H    0.6390247  -0.2395562  -3.8139357
H   -0.8895026  -0.4549310  -4.2759618
H   -0.5609751   0.0017042  -2.7660597
31
   Energy =     -632.7681928787  kJ/mol
O   -3.7323475  -2.6129428  -3.6253860
H   -4.6833489  -2.6325217  -3.7305725
H   -3.3998124  -2.3805500  -4.4921416
O    1.6269506  -1.1864706  -2.1127354
H    1.8605135  -1.8241065  -1.4384060
H    2.4133548  -0.6517663  -2.2200249
O   -0.4291631   0.3601981   1.1781096
H    0.1383607  -0.2762622   1.6124899
H   -1.3135749   0.1211575   1.4547441
O    1.7173083  -2.9928354  -0.1656478
H    0.9258295  -3.5156273  -0.2925382
H    1.6231571  -2.6242118   0.7124771
O   -1.5405433  -3.2924460   2.3198006
H   -1.9241584  -3.8058747   3.0304917
H   -2.1860316  -2.6085535   2.1423546
O   -2.9480194  -1.1683348   1.2866988
H   -3.8176723  -0.8557665   1.5354077
H   -3.0340955  -1.4085303   0.3643387
O   -0.9630375  -4.1227020  -0.2759284
H   -1.2083627  -4.0925450   0.6486025
H   -1.0782475  -5.0395238  -0.5249581
O   -2.3733114  -1.9858941  -1.3117976
H   -1.9456234  -2.8274950  -1.1548191
H   -2.8912200  -2.1241232  -2.1045867
O    0.8609532  -1.8538394   2.3341109
H    0.1300796  -2.4185393   2.5846884
H    1.4066680  -1.8053351   3.1187726
O   -0.5282245  -0.1671564  -1.3041698
H    0.3191818  -0.5176880  -1.6376602
H   -1.2507237  -0.8117817  -1.4251606
H   -0.4542729   0.1116454  -0.3719755
31
   Energy =     -632.2091861430  kJ/mol
O    0.9562076   1.3522022  -2.0206864
H    1.0161543   0.4490012  -1.7100651
H    0.0170792   1.5338754  -2.0504181
O    0.4725370   4.3970898   0.8569751
H    0.6260528   5.2716659   0.5000426
H   -0.4406649   4.2073768   0.6426796
O   -1.0554657   1.1456898   1.6888827
H   -1.4237653   0.3198439   1.3755374
H   -0.8228094   0.9738481   2.6011286
O    2.2023860   0.6103503   1.6581847
H    1.7198343  -0.0569556   1.1706418
H    1.6807467   0.7550846   2.4473587
O   -1.8187913  -0.7548871  -0.2123180
H   -2.5063975  -1.4112208  -0.3231112
H   -2.0223242  -0.0821617  -0.8618303
O   -1.8708887   1.5593679  -1.7636196
H   -2.0702305   2.2603966  -1.1433996
H   -2.3952692   1.7667896  -2.5368289
O    0.9533493  -0.9804973  -0.3745035
H    1.3251883  -1.8328010  -0.6007013
H    0.0115065  -1.1384338  -0.3125390
O   -2.0285132   3.2590223   0.4192236
H   -2.8304270   3.6823302   0.7251582
H   -1.8675808   2.5620087   1.0549311
O    0.5627272   0.9790531   4.0512951
H    0.7067618   1.8046369   4.5133737
H    0.6887071   0.3051993   4.7190536
O    2.0092586   2.5127424  -0.0234887
H    2.1502918   1.8297705   0.6590394
H    1.6517600   2.1249841  -0.8444782
H    1.4381684   3.2316322   0.3070247
31
   Energy =     -631.5368365401  kJ/mol
O   -1.2089403  -1.3633415  -0.6768151
H   -1.4129433  -1.7641738   0.1679141
H   -1.6196477  -1.9394730  -1.3212086
O    2.0000172  -3.4445039   0.4574898
H    1.9981844  -3.3030888   1.4039832
H    1.2986247  -4.0782367   0.3082163
O    0.0275459  -5.3359340  -0.1353995
H    0.2710896  -5.4944651  -1.0472139
H   -0.9171824  -5.1855046  -0.1620607
O    1.5711345  -2.4895053  -3.4516797
H    1.2276142  -3.3821882  -3.4206582
H    2.4502415  -2.5833079  -3.8180445
O   -2.7655592  -4.7331012  -0.0603212
H   -2.7500642  -4.1160173   0.6709918
H   -3.4221210  -5.3834359   0.1883606
O   -1.8773216  -2.8549121   1.6985442
H   -2.3065048  -2.3706099   2.4036005
H   -1.1644775  -3.3255425   2.1300668
O   -2.2539383  -3.4014120  -2.3846860
H   -2.7128039  -3.9074933  -1.7144806
H   -2.9352172  -3.1612785  -3.0124171
O    0.2259875  -4.4989745   2.5335642
H    0.2374095  -5.2399211   1.9279909
H    0.3395212  -4.8937570   3.3979184
O    0.0848051  -4.8120015  -3.0033297
H    0.0125973  -5.4629103  -3.7011513
H   -0.7775809  -4.3983745  -2.9708602
O    1.2897539  -1.5594196  -1.0725858
H    1.6458149  -2.2081764  -0.4365664
H    1.4558465  -1.8374445  -1.9930754
H    0.3404167  -1.3953038  -0.9176320
31
   Energy =     -630.5560808809  kJ/mol
O    0.5818264   2.4768244   1.1418729
H   -0.2439424   2.7050170   0.7153929
H    1.0062660   3.3181864   1.3086428
O    2.5521728  -1.4209205   0.7524230
H    2.9563265  -2.1666775   0.3093004
H    2.3971785  -0.7831668   0.0559330
O   -1.4785244  -1.8956798   0.0468490
H   -2.3706507  -1.8621185   0.3915743
H   -1.4314579  -1.1643734  -0.5686403
O    1.6777449   0.5789345  -0.7702321
H    1.5095374   1.3062127  -0.1713799
H    0.8419884   0.4350728  -1.2137027
O   -2.9209571   1.0782416   2.0181752
H   -2.1760454   0.8782891   2.5847234
H   -3.3536066   0.2352015   1.8842013
O   -0.2094196   0.6824009   3.0290126
H    0.1496981   0.8062349   3.9073923
H    0.1836395   1.3824817   2.5082029
O   -1.8950748   2.4338524  -0.0380229
H   -2.4181398   3.1908670  -0.3010499
H   -2.4058787   2.0190197   0.6568472
O   -4.0471036  -1.5333091   1.3261360
H   -4.2602473  -2.1576686   2.0193865
H   -4.8346702  -1.4991592   0.7835277
O   -1.0728931   0.3134704  -1.5973902
H   -1.3194716   0.3112498  -2.5220768
H   -1.4631295   1.1139352  -1.2469291
O    0.2882540  -1.5899623   1.8277455
H    0.1237951  -0.7681582   2.3275225
H   -0.3961830  -1.7340941   1.1473357
H    1.1826128  -1.5946129   1.4375066
31
   Energy =     -630.2007031080  kJ/mol
O   -1.6588970   0.0599972   3.0588403
H   -1.2883513   0.8406019   2.6474967
H   -1.5133333   0.1904109   3.9956725
O   -2.2565537  -1.6112153  -0.6481617
H   -1.6709877  -0.8633764  -0.7652115
H   -1.9715492  -2.0130024   0.1723204
O   -4.0114192   1.8737138  -1.2637763
H   -4.0838310   2.4633906  -0.5135170
H   -3.0698270   1.7889796  -1.4123545
O   -1.8046604  -2.5085648   1.9891723
H   -1.1545406  -3.1906371   2.1564230
H   -1.4580541  -1.7333363   2.4304615
O   -3.9649170   2.8331445   1.5015442
H   -4.4180361   3.6043730   1.8417513
H   -4.3630068   2.0968584   1.9655039
O   -4.3395925   0.1889555   2.3214773
H   -4.8293967  -0.4756205   2.8055040
H   -3.4332908   0.0741677   2.6065954
O   -1.2328582   2.3269177   1.5135104
H   -0.6563270   3.0582690   1.7339377
H   -2.1154544   2.6933640   1.5644251
O   -4.2466967  -2.2099749   3.5551405
H   -3.5603408  -2.6456030   3.0501702
H   -4.7589532  -2.9256417   3.9309937
O   -1.2666177   1.0742728  -1.0259091
H   -1.0223326   1.5461078  -0.2299520
H   -0.5679783   1.2756282  -1.6481713
O   -4.4155040  -0.3934954  -0.1882011
H   -4.4700587  -0.2339869   0.7729266
H   -4.3941374   0.4454209  -0.6861455
H   -3.6511547  -0.9576431  -0.4111208
