49
   Energy =    -943.1889432      kJ/mol
O    0.0745253   1.9025730   1.7460239
H    0.0835484   2.7706999   1.3433757
H    0.9000968   1.5030870   1.4727221
O    1.4867660  -1.8407022  -0.3801405
H    1.9284834  -2.5494198   0.0872528
H    1.8750577  -1.0411819  -0.0253898
O   -2.4546340  -1.9448445  -2.7512309
H   -2.6598996  -2.8119520  -3.1002896
H   -1.5722362  -1.7600357  -3.0722776
O   -4.0481603   0.4838593  -2.8359243
H   -3.6255501  -0.3744330  -2.8117153
H   -4.9443097   0.3018206  -3.1181113
O    1.7382071   3.2135132  -3.9719912
H    2.3124197   3.6429277  -4.6058164
H    1.2887060   2.5358493  -4.4765421
O    0.3071829  -1.0476133  -3.2034614
H    0.9858511  -1.5967652  -2.8114246
H    0.1486424  -0.3625459  -2.5543090
O   -2.0018337   2.4004336  -3.6387282
H   -1.4158898   2.0409237  -4.3045162
H   -2.7102113   1.7604191  -3.5721411
O    0.0416667   4.4515249   0.3122337
H    0.0604709   5.2916461   0.7701573
H   -0.7169088   4.5118691  -0.2680877
O    0.1109944   1.0936756  -5.2307690
H    0.2613019   0.2990111  -4.7191370
H    0.1753956   0.8078554  -6.1418182
O    2.5599429   0.6964525   0.6192137
H    3.4094393   0.7723898   1.0533113
H    2.5576793   1.4014680  -0.0279333
O   -1.3884502  -1.5866396   0.0224308
H   -1.7699974  -1.7521435  -0.8394749
H   -0.4470228  -1.7005170  -0.1064012
O   -3.4852248   1.9750462  -0.3904470
H   -3.1302697   2.8007817  -0.7191094
H   -3.7442058   1.4955511  -1.1771265
O   -2.1864689   4.3861909  -1.5692720
H   -2.0615918   3.8899238  -2.3779598
H   -2.6698507   5.1667354  -1.8393527
O    2.0239319   2.8626654  -1.1398743
H    2.0422069   3.0611603  -2.0758855
H    1.5196584   3.5781327  -0.7530073
O   -0.4010457   1.1817317  -1.4672716
H   -0.9307305   1.6354035  -2.1226090
H    0.3631296   1.7447569  -1.3452467
O   -1.9179209   0.6293834   0.9867724
H   -1.1183392   1.1281377   1.2399501
H   -2.4995442   1.1605792   0.4108116
H   -1.6873587  -0.2219764   0.5693839
49
   Energy =    -942.4997266      kJ/mol
O    0.5865451   3.1464508  -3.3885360
H    1.4774537   3.4867025  -3.4682974
H    0.6288939   2.2713564  -3.7735912
O    3.5742980   5.1330484  -0.7914249
H    3.5632952   4.8178145  -1.6949501
H    3.8668749   6.0417759  -0.8582410
O    2.0834358   2.5287550   2.5744614
H    1.9453369   2.6764697   3.5098545
H    1.7534178   1.6437766   2.4203426
O    1.1044511  -0.1612519   1.9100633
H    0.8554651  -0.8107902   2.5672979
H    1.6358419  -0.6486151   1.2808160
O    4.9315435  -1.1166934  -2.2170130
H    5.4139427  -0.5951696  -1.5757991
H    5.5816483  -1.7239261  -2.5698352
O    4.4354585   2.8182718   0.8265310
H    4.3225560   3.6837834   0.4341103
H    3.8037226   2.7967048   1.5450683
O    2.3686925  -1.1935509  -0.5647285
H    3.1970997  -1.4979027  -0.9348131
H    2.3796703  -0.2461716  -0.6996479
O    0.8263242   0.4089546  -4.3677357
H    0.4451401   0.1431891  -5.2043471
H    0.4558696  -0.2017685  -3.7308434
O    5.9940510   0.6009476  -0.2162743
H    6.8595147   0.6153846   0.1919113
H    5.5352406   1.3475504   0.1683406
O    3.4585514   3.9693225  -3.4852099
H    3.6871825   3.0455912  -3.5866964
H    3.8455966   4.3972459  -4.2487077
O    1.0889164   4.3882006   0.5536467
H    1.8908767   4.7011050   0.1355537
H    1.3935218   3.8248398   1.2647665
O   -0.7580397   0.7670690  -0.2222696
H   -0.2083692   0.4944742   0.5121728
H   -0.6379873   0.0812829  -0.8788791
O   -0.0457220  -1.3410363  -2.1989840
H   -0.4590508  -2.2031469  -2.2411250
H    0.7655049  -1.4877403  -1.7129385
O    3.5492501   1.1036244  -3.5755284
H    2.7476640   0.7244618  -3.9354543
H    4.0572601   0.3499760  -3.2758766
O    2.3451811   1.7088845  -0.9625986
H    2.7541717   1.6113070  -1.8222826
H    3.0307280   2.0876992  -0.4127112
O   -0.2532959   3.0444607  -1.0527851
H    0.1193191   3.0533887  -1.9545966
H   -0.4018878   2.1323066  -0.7396063
H    0.3087910   3.5452996  -0.4319757
49
   Energy =    -942.3592719      kJ/mol
O    0.5303178   3.1779933  -0.3307002
H    0.4004291   2.5004730  -0.9939848
H    1.3399324   3.6165717  -0.5915153
O    4.9869257   3.9124693   1.1839977
H    5.4193288   3.0607507   1.1252246
H    5.6812697   4.5160224   1.4475526
O    4.4850153   0.4550681   3.9010483
H    5.0244136   0.5533769   3.1166785
H    5.1102590   0.4711515   4.6253844
O    2.5077501  -1.6085869   3.2880713
H    2.4007413  -2.2002935   4.0325736
H    3.1560747  -0.9688217   3.5817157
O    5.6105031   0.5130561  -2.5232633
H    5.6845736  -0.2516773  -1.9526954
H    6.1705644   0.3086330  -3.2718578
O    5.6383117   1.0405718   1.2717300
H    4.7446281   0.9889701   0.9333247
H    6.1139354   0.3590531   0.7972139
O    2.9735824  -2.0394235   0.4188527
H    2.0975913  -2.0916788   0.0370671
H    2.8250074  -2.0651492   1.3639003
O    0.3810383   0.9365144  -2.3191386
H   -0.1037253   1.0330814  -3.1386081
H    1.2836884   1.1580395  -2.5471752
O    5.7159313  -1.5492124  -0.4581498
H    6.2036245  -2.3694372  -0.5305227
H    4.8327921  -1.8170921  -0.2048577
O    3.1122725   4.3656463  -1.0164127
H    3.7399349   4.2993948  -0.2970366
H    3.1789658   5.2741548  -1.3096969
O    2.9285038   2.8530799   3.0526348
H    3.3929757   2.1010875   3.4195471
H    3.5661109   3.2688141   2.4725714
O    0.2553174  -0.1886479   2.0985526
H    0.1810688  -0.6052841   1.2402097
H    0.9453611  -0.6795612   2.5443049
O    0.2442816  -1.4066894  -0.5640201
H   -0.4750954  -1.9678445  -0.8529024
H    0.2404738  -0.6753903  -1.1813030
O    3.0699836   1.8312131  -2.4569994
H    3.2487071   2.7216295  -2.1552250
H    3.9354445   1.4456682  -2.5918471
O    2.8686682   0.9193313   0.3444311
H    2.8940063   1.1825051  -0.5753237
H    2.8192223  -0.0360537   0.3190174
O    0.7997203   2.2300126   1.9506891
H    1.6642969   2.4469611   2.3477108
H    0.7315522   2.5737314   1.0399773
H    0.6263905   1.2702174   1.9812756
49
   Energy =    -941.3471861      kJ/mol
O    1.9014768   1.4355364  -2.4632209
H    1.5839213   2.2573608  -2.0895707
H    1.2215692   0.7967621  -2.2498098
O    0.8728507   0.2325107   4.5560301
H    1.1378076  -0.1080070   3.7018072
H    0.5969322  -0.5410615   5.0472595
O    1.8984521   3.8375956   3.1142393
H    2.3833497   3.3830540   3.8028012
H    1.0082073   3.4927378   3.1804853
O   -0.1280001   1.6599997   0.5561193
H    0.2163705   2.4418703   0.1249133
H   -0.4498410   1.9743114   1.4007954
O    5.7670738  -1.4348635   1.5358150
H    5.4368980  -0.6746000   2.0141816
H    6.7105971  -1.4273112   1.6956840
O    1.7036132  -0.2659808   1.7973425
H    1.1808988   0.3918941   1.3392798
H    1.7331276  -1.0098279   1.1959510
O    4.2694515   0.8170036   2.6376896
H    4.0849428   1.2027521   3.4938472
H    3.4303071   0.4569645   2.3512286
O    3.1679303   2.0098173   5.1145989
H    2.4314899   1.4040217   5.1953362
H    3.4790531   2.1296800   6.0116422
O    4.6451997   2.4480123   0.2772722
H    4.5594852   1.9776282   1.1062735
H    4.1565972   3.2599694   0.4108553
O   -0.2109165  -0.4041303  -1.4487342
H   -0.3957125   0.2317933  -0.7578631
H   -1.0543224  -0.5418322  -1.8794961
O   -0.7186050   2.3870687   3.3085776
H   -0.3784706   1.6702315   3.8436517
H   -1.5050393   2.6780554   3.7697708
O    1.6760599  -2.3341120  -0.3467958
H    1.0008978  -1.8607935  -0.8325704
H    1.4211280  -3.2538873  -0.4166132
O    3.0096785   4.8253959   0.7164432
H    3.3907488   5.6950044   0.8365171
H    2.6460104   4.6027649   1.5732000
O    0.9899446   3.8091441  -1.0790521
H    0.5305520   4.5201949  -1.5253889
H    1.6614484   4.2480462  -0.5572295
O    4.3369419  -1.3541306  -0.9353650
H    3.4988892  -1.7783305  -0.7521348
H    4.8398330  -1.4582658  -0.1278332
O    4.1813725   0.9894619  -1.6336726
H    4.3927747   1.5891925  -0.8935253
H    4.2758593   0.0545754  -1.3705280
H    3.2916783   1.1686719  -1.9921607
49
   Energy =    -940.5480781      kJ/mol
O    0.8887791   3.9882289   0.5561346
H    0.6366987   4.8993032   0.7053001
H    0.0780252   3.4932040   0.6722367
O   -1.1354668   1.8511695   0.4284414
H   -1.8121724   1.4250767   0.9541465
H   -1.3734914   1.6507812  -0.4765669
O    3.6587431   0.4868187  -2.2546239
H    4.0401352   0.5596797  -3.1293139
H    3.0063498   1.1860627  -2.2186787
O   -2.7389076   0.2963960   2.2111992
H   -2.0607664   0.0304096   2.8318657
H   -3.5457729   0.3021158   2.7257738
O    2.1517126   0.5310795   4.2404519
H    2.4971872   0.9001402   5.0530359
H    2.3069472   1.2098774   3.5839560
O    4.6533934   0.5172417   0.4563110
H    5.6087540   0.4900893   0.5053030
H    4.4601012   0.4723358  -0.4798903
O   -0.8876052  -1.5626700  -2.4385269
H   -1.1922525  -2.3069177  -2.9573108
H   -1.2397447  -1.7208239  -1.5628349
O    2.5694120   1.9645913   1.7490081
H    3.3497139   1.7172050   1.2532457
H    2.2637925   2.7685410   1.3293499
O    1.4866418   2.2478711  -1.7650254
H    0.6162170   1.9695818  -2.0492208
H    1.3202350   2.9471672  -1.1332462
O   -1.5791665  -1.6784950   0.2935120
H   -0.9122249  -2.1177816   0.8208331
H   -2.0794012  -1.1599113   0.9233434
O   -1.2287039   1.3077919  -2.3808811
H   -1.7734482   1.6262941  -3.1003679
H   -1.1903634   0.3603968  -2.5105880
O   -0.4826963  -0.6863822   3.6551273
H   -0.1632035  -1.4652639   3.2000240
H    0.3093910  -0.2499807   3.9681813
O    0.5414812  -2.8402578   1.8893408
H    1.4223817  -2.4704504   1.8335915
H    0.6821825  -3.7650240   2.0914841
O    3.0464825  -1.4081256   2.1108285
H    2.9203664  -0.8615790   2.8862205
H    3.6294723  -0.8971141   1.5497212
O    1.5900231  -1.1039172  -0.9312515
H    0.8728506  -1.3136304  -1.5291941
H    2.2481090  -0.6835589  -1.4844902
O    0.8181958   0.3245157   0.9350000
H    0.0199505   0.8368416   0.7058443
H    1.1048890  -0.2371153   0.1903100
H    1.5394938   0.9082110   1.2370176
49
   Energy =    -940.4146629      kJ/mol
O   -2.2578797  -0.9236251   5.7117771
H   -1.5438920  -0.4177967   6.0993472
H   -1.8629636  -1.7677881   5.4943341
O    3.6170818  -0.5636134   0.9737640
H    4.2382602  -1.1167190   0.5004110
H    3.9287289  -0.5733449   1.8785472
O    2.4406079   2.1511496   3.3619512
H    2.5101848   2.2479776   2.4124067
H    2.9654023   1.3765154   3.5629088
O    1.3069298  -1.3479118   4.8468001
H    0.9348715  -0.6792382   5.4215169
H    0.7235858  -2.1001394   4.9453634
O   -2.7341924   0.2806678  -0.4132083
H   -1.9335001   0.7321543  -0.1469320
H   -3.2187672   0.9314388  -0.9206881
O    0.8756544  -1.2683676   1.9277971
H    1.7522691  -1.1676588   1.5573168
H    1.0039175  -1.1861484   2.8725933
O   -1.7128378   2.1094365   3.1493603
H   -1.2046579   1.9034880   2.3650200
H   -1.0693041   2.4540866   3.7681753
O    2.5390185   2.0991141   0.3703707
H    3.0063334   2.6660662  -0.2428449
H    3.0253339   1.2750701   0.3530520
O   -0.2687476   1.2280009   0.8061629
H    0.5294359   1.6670674   0.5129482
H    0.0353046   0.3981772   1.1733088
O   -0.8742993  -3.3531076   4.8717779
H   -1.0268212  -4.2148159   5.2591372
H   -1.0486854  -3.4755277   3.9387967
O    3.8703157  -0.4300996   3.8619861
H    3.1328964  -0.8408558   4.3129221
H    4.6028886  -0.5178902   4.4714786
O   -1.1929309  -3.2827256   1.9651528
H   -1.1108806  -3.9599059   1.2939257
H   -0.4573799  -2.6927777   1.8015151
O    0.3333771   3.0131801   5.0276411
H    0.4295933   3.9344468   5.2681851
H    1.1064672   2.8221052   4.4969120
O    0.0259427   0.6200981   6.6164388
H    0.1966608   0.7945494   7.5417891
H    0.1113088   1.4735613   6.1919809
O   -3.3575295  -1.3020238   1.8808562
H   -2.7046680  -2.0013852   1.8581259
H   -3.2213419  -0.8204923   1.0651163
O   -3.2003735   0.2639780   3.7634582
H   -3.2997940  -0.3455935   3.0079956
H   -2.8600921  -0.2004284   4.5513166
H   -2.6383826   1.0272413   3.5315507
49
   Energy =    -940.2014783      kJ/mol
O    2.2511562   1.3104967  -3.5993679
H    2.5983740   2.0435987  -3.0915760
H    2.7513935   0.5522309  -3.2982917
O    1.2323548   3.6129214   0.3308729
H    1.5391761   2.9901802   0.9895878
H    0.9620248   4.3805509   0.8343786
O   -3.1147238   1.3171448   0.0851487
H   -2.4969623   1.3387652   0.8157337
H   -3.9060703   1.7318459   0.4281430
O   -2.4834485  -1.5168224  -0.4444540
H   -2.7856414  -0.6245238  -0.2761273
H   -3.2801453  -2.0467728  -0.4277781
O    1.1721399  -0.7319496   2.9184091
H    1.2950825  -1.3162814   3.6662679
H    0.9118189  -1.3108910   2.2022309
O   -0.7932304   1.3334412   1.7270247
H   -0.2273439   1.1246200   0.9840459
H   -0.4879865   0.7595959   2.4294341
O    0.2279323  -2.1525852   0.5593577
H    0.6173793  -2.6061350  -0.1879541
H   -0.6928586  -2.0457264   0.3214994
O    3.7267114  -1.0026598  -2.3944057
H    4.5837680  -1.2742924  -2.7223095
H    3.9236592  -0.4477489  -1.6399942
O    2.6252979   1.6970976   2.2053310
H    3.0883661   2.0159398   2.9797719
H    2.1880939   0.8982581   2.4995409
O    3.1543094   3.4456416  -1.8489916
H    2.4867175   3.6726944  -1.2019835
H    3.4966801   4.2885275  -2.1459377
O   -0.9968551   2.7783411  -1.4653421
H   -1.7155139   2.4024270  -0.9573369
H   -0.3178991   2.9658451  -0.8174901
O   -0.8527013  -1.2283802  -2.8372805
H   -0.1013916  -1.7881997  -2.6423777
H   -1.4457580  -1.3570523  -2.0972950
O    1.4676738  -2.8283275  -2.0410089
H    2.2446806  -2.2888238  -2.1860862
H    1.6703749  -3.6602394  -2.4684267
O    3.8832104   1.0115026  -0.3558188
H    3.6957110   1.2030517   0.5628782
H    3.8326228   1.8613369  -0.7929389
O    0.9522877   0.4775649  -0.5661259
H    1.8999200   0.6010152  -0.5150943
H    0.8117780  -0.4225381  -0.2729996
O   -0.1866749   1.1407670  -3.1554719
H   -0.4508376   0.2186888  -2.9760967
H   -0.4905301   1.7405614  -2.4482913
H    0.7767659   1.2133242  -3.2922298
49
   Energy =    -940.1103876      kJ/mol
O    2.2015045  -1.0425844  -2.1246776
H    3.0056699  -0.5366706  -2.0096971
H    2.4307866  -1.9258330  -1.8363152
O    3.7590953   2.5345430   0.4189028
H    4.2500935   2.2574799   1.1922127
H    3.9037189   3.4792367   0.3690121
O   -0.4696380   1.3401042   2.9382389
H   -1.3173959   1.7453819   3.1196439
H   -0.6295713   0.4006192   3.0256493
O   -0.7333101  -1.5739052   3.1671968
H   -1.3014825  -1.9407472   3.8442923
H   -0.0179206  -2.2045130   3.0871790
O    5.2022608   1.2982287   2.6523976
H    5.8468794   1.5564346   3.3109170
H    4.3879772   1.1905073   3.1435081
O    2.5384720   0.8822151   3.5319813
H    1.7210391   1.2845418   3.8248772
H    2.2761207   0.2953195   2.8230549
O    1.2649886  -3.5137027   2.2618390
H    0.8507658  -3.9163705   1.4988649
H    2.1871194  -3.7598816   2.1916812
O    2.7471861  -3.7925389  -1.2724861
H    3.2770313  -3.8400518  -0.4769625
H    3.2091080  -4.3464792  -1.9014771
O    4.1221193  -3.7252685   1.3070737
H    4.5300719  -2.8618892   1.2438101
H    4.8084796  -4.2890744   1.6632810
O    4.5413281   0.5903972  -1.6186140
H    5.0642228   0.9679926  -2.3256176
H    4.2813041   1.3414058  -1.0854866
O    0.8633584   2.0096179   0.4335605
H    0.5083819   1.8456716   1.3070389
H    1.8010067   2.1374928   0.5760905
O   -1.1168199  -1.6339691   0.2384720
H   -0.8347787  -2.5212735   0.0171244
H   -1.0765178  -1.6011046   1.1940592
O    0.0192531  -4.2525825  -0.3158421
H   -0.4390326  -4.9830354  -0.7308890
H    0.8434237  -4.1822603  -0.7971413
O    4.9718487  -1.0177470   0.8425878
H    5.1870183  -0.3370890   1.4799716
H    5.0069574  -0.5729446  -0.0040346
O    2.0455061  -0.8709807   1.1989125
H    1.7939185  -1.7474748   1.4892794
H    2.9843390  -0.9363786   1.0252253
O    0.2962947   0.0270765  -0.9448688
H    1.0748786  -0.3876100  -1.3620354
H   -0.2307245  -0.6273328  -0.4486986
H    0.5556526   0.7772148  -0.3772319
49
   Energy =    -939.7798101      kJ/mol
O    2.1768526   1.2516548  -2.0110705
H    2.7553862   1.8994510  -2.4129539
H    1.3039712   1.4787314  -2.3310167
O    2.0874063  -1.9449046   1.1201489
H    1.3535234  -2.5078837   1.3657539
H    2.8059556  -2.2276356   1.6854819
O   -1.4122133   1.4403007   1.8141675
H   -1.3830273   1.7850462   2.7064399
H   -0.4935234   1.3558517   1.5597494
O    1.7797353  -1.5992500  -1.7206770
H    2.0021819  -1.7936371  -0.8104120
H    2.1318925  -0.7222502  -1.8713689
O   -2.2842752   0.5246174  -4.6902874
H   -2.5897363   0.7432888  -5.5704736
H   -2.0447350  -0.4004358  -4.7427104
O   -2.6645574   2.2745718  -0.6505767
H   -3.2101693   3.0521051  -0.5339542
H   -2.3195749   2.0907133   0.2229417
O   -0.8586443  -4.0319133  -1.1407571
H   -0.3215775  -4.0716115  -1.9318542
H   -1.7189668  -3.7480821  -1.4491989
O   -0.6529706   1.4442224  -2.5298242
H   -1.1485674   1.2944369  -3.3346840
H   -1.2747921   1.8723625  -1.9417039
O    1.1469153   0.8240824   0.7548310
H    1.5711883   1.0756795  -0.0652559
H    1.5003684  -0.0433054   0.9511995
O    0.8216029  -3.6307228  -3.5613042
H    1.4689884  -4.1444637  -4.0438119
H    1.3392113  -2.9911614  -3.0725364
O   -0.3270916  -3.4584425   1.5756093
H   -0.4996238  -3.7984801   0.6978517
H   -0.6000729  -4.1626620   2.1633229
O   -1.6403469  -2.2404006  -4.4315440
H   -2.2436742  -2.5746265  -3.7681132
H   -0.8253650  -2.7174505  -4.2763695
O   -3.3702707  -2.9758794  -2.1317939
H   -3.5622438  -2.0499500  -1.9846462
H   -4.2282828  -3.3995934  -2.1433258
O   -3.6995843  -0.1207124  -2.1165852
H   -3.4165419   0.1601937  -2.9865450
H   -3.4999590   0.6227296  -1.5479949
O   -1.7863840  -1.1463218   0.5149714
H   -1.3882020  -1.8586169   1.0149094
H   -1.6888678  -0.3766308   1.0752550
O   -0.6781189  -0.9544266  -1.6836390
H   -1.1081106  -1.0530299  -0.8132540
H   -0.7520104  -0.0391982  -2.0139156
H    0.2524035  -1.2467713  -1.6545126
49
   Energy =    -939.0168699      kJ/mol
O    0.8565580   2.2793155   1.0226691
H    1.6886450   2.6162143   1.3543038
H    1.0180441   2.1139836   0.0939932
O    4.0032412   1.2464558   4.2293693
H    3.8986775   1.8968219   3.5351491
H    4.3259718   1.7460471   4.9791057
O    2.3967326  -2.9227188   4.2875994
H    2.0459281  -3.3910286   3.5303192
H    2.2702946  -3.5243395   5.0210278
O    1.4367970  -4.1189690   1.8163903
H    2.1042089  -4.1369934   1.1307609
H    1.0163311  -4.9770636   1.7641077
O    5.5916102  -0.6108579  -1.2907439
H    6.3783036  -0.6270875  -1.8354469
H    5.7635454  -1.2529997  -0.6023084
O    4.7035729  -1.4523051   3.2464984
H    4.0460444  -1.9835798   3.6951126
H    4.6666083  -0.6033074   3.6865980
O    3.4210116  -3.9036831  -0.3097847
H    3.7166740  -4.6518424  -0.8281405
H    4.2251822  -3.5253284   0.0451921
O    1.5011470   1.5957291  -1.7406597
H    1.4835648   0.6402911  -1.7924318
H    1.0532771   1.8870008  -2.5346524
O    5.7946439  -2.6139264   0.8561792
H    6.6193335  -3.0565481   1.0557397
H    5.5184500  -2.2344374   1.6901793
O    3.5788504   3.0907526   1.9938631
H    3.8382489   4.0119190   1.9898513
H    3.9289432   2.7396671   1.1753124
O    1.4406835  -0.1680765   4.3062142
H    2.2577080   0.3292719   4.3373063
H    1.7143952  -1.0828236   4.3707965
O   -0.1291072  -1.7902071   0.8410099
H    0.2801364  -2.5650644   1.2256747
H    0.3506933  -1.6456071   0.0256980
O    1.8321051  -1.2696434  -1.3552381
H    2.2765343  -2.0377017  -1.7135959
H    2.3000920  -1.0795376  -0.5424039
O    4.1410332   1.7266270  -0.4296736
H    3.3971023   1.7587104  -1.0308298
H    4.7130404   1.0504213  -0.7921717
O    2.8361634  -0.3791024   1.2022300
H    3.4457360  -0.7241018   1.8543404
H    3.3108255   0.3412942   0.7880127
O    0.1293150   0.2438693   2.2417315
H    0.0704426  -0.5499253   1.6772763
H    0.6782649   0.0776103   3.0311601
H    0.4560116   1.0133568   1.7383985
49
   Energy =    -938.8501367      kJ/mol
O   -5.1945043  -2.2231753   2.3478236
H   -4.6851350  -2.7555523   1.7371118
H   -4.7399474  -2.3175250   3.1846793
O   -0.3294456   1.4114779   0.8935945
H    0.1999563   0.6855223   1.2230993
H   -0.3904396   1.2552225  -0.0485919
O   -0.4271971   0.9929841   4.4234211
H    0.2984890   1.3893684   4.9051995
H   -0.0083289   0.3735864   3.8261379
O   -1.5793864  -2.7362981   2.6754208
H   -2.1428074  -2.7596721   3.4486360
H   -2.0529916  -3.2460001   2.0183414
O   -3.3824932   2.9033518  -1.0057322
H   -3.7493996   3.7122010  -1.3620942
H   -3.1113248   3.1342086  -0.1174620
O   -2.7042175  -0.2704973   1.4798928
H   -2.3664497  -1.0295915   1.9548034
H   -1.9457947   0.3037375   1.3754870
O   -4.4512071   1.8040823   3.2005079
H   -3.7527392   2.2656977   2.7369292
H   -4.0089171   1.3711116   3.9304168
O   -1.2103468   1.1037204  -1.9148760
H   -0.7569768   1.4089087  -2.7004758
H   -1.8973173   1.7533902  -1.7670518
O   -2.3593778   3.2456583   1.7270254
H   -1.5824822   2.7074948   1.5764781
H   -2.0205398   4.0526075   2.1141599
O   -3.4174735  -3.7422557   0.5676660
H   -3.6312412  -4.5780058   0.1533275
H   -3.2715550  -3.1425911  -0.1637446
O    0.6361368  -0.8987981   2.4213208
H    0.0030101  -1.6134587   2.4866054
H    1.4894133  -1.3309535   2.4531346
O   -2.8877292  -1.4480611  -1.1800580
H   -2.2795969  -1.0070720  -1.7729786
H   -2.7376843  -1.0331569  -0.3308276
O   -3.0533438   0.4192120   5.3984173
H   -3.1665129   0.8069409   6.2660061
H   -2.1423167   0.6035200   5.1705765
O   -3.5964623  -2.3725986   4.7834526
H   -3.8473922  -2.8606516   5.5674741
H   -3.4614458  -1.4767647   5.0918411
O   -5.1129377   0.5575775  -0.7038070
H   -4.5304803  -0.1342764  -1.0167491
H   -4.6168328   1.3655380  -0.8339267
O   -5.5493970   0.1466180   1.7104313
H   -5.3617438  -0.7779351   1.9597773
H   -5.0773384   0.7731234   2.2908081
H   -5.3427965   0.3092888   0.7707292
49
   Energy =    -938.8075007      kJ/mol
O    0.7346739   3.0699514  -0.9156984
H    0.4678766   2.7519387  -0.0534117
H    1.3236828   3.8009505  -0.7297949
O   -1.6495243   2.3809987  -2.3897552
H   -1.3552948   1.8206018  -3.1075543
H   -0.8471559   2.7777073  -2.0511131
O    0.8722466  -1.1505276   1.0269403
H    1.6711733  -1.6520274   1.1883878
H    0.8943394  -0.9599118   0.0893750
O   -4.2380077   2.9743846  -1.2586896
H   -4.6675945   3.7918942  -1.5096565
H   -3.3889089   3.0048732  -1.6990905
O   -2.3440696   1.1200182   3.2598516
H   -3.0980600   1.2995024   2.6984826
H   -2.6119492   1.4262717   4.1260505
O   -1.7055754  -1.6410029   2.3530768
H   -0.8440893  -1.5174063   1.9550607
H   -1.9192258  -0.7883784   2.7315426
O   -2.9508872  -1.3865040  -3.8701834
H   -3.6120815  -0.8517133  -3.4312388
H   -3.4496321  -1.9357473  -4.4746969
O   -0.3103435   1.4698736   1.2738903
H    0.2219957   0.6791635   1.3590007
H   -0.8784081   1.4603275   2.0439961
O    0.8396731   0.1353334  -1.5577943
H    0.4525874   0.0438748  -2.4282259
H    1.0315317   1.0694888  -1.4778241
O   -4.6308613   0.1957434  -2.2251525
H   -4.9584457  -0.2382778  -1.4376467
H   -4.6226523   1.1259125  -2.0002761
O   -0.6486129   0.3102334  -4.1354335
H   -0.2593387   0.2763998  -5.0090307
H   -1.3884065  -0.2952797  -4.1791436
O   -4.3964736   1.4887677   1.3159536
H   -4.3864132   2.0455268   0.5376418
H   -4.7856257   0.6669241   1.0176502
O   -5.4447384  -1.0592411   0.2774969
H   -4.8684780  -1.7996736   0.4660037
H   -6.3206503  -1.3748901   0.4988453
O   -3.4513891  -3.1250278   0.6920427
H   -2.8956513  -2.7201389   1.3576790
H   -3.4928050  -4.0475382   0.9432607
O   -1.7697388  -1.6669330  -1.2099585
H   -2.1678175  -1.7414036  -2.0770448
H   -2.3061620  -2.2287488  -0.6509734
O   -1.9676708   0.7055233  -0.5013596
H   -1.9127277  -0.2312441  -0.7690042
H   -1.3310804   0.9090086   0.2096482
H   -1.8475801   1.3002169  -1.2656262
49
   Energy =    -938.5771068      kJ/mol
O    1.4483718  -0.7543444  -0.7533405
H    2.1682356  -0.5965751  -0.1428029
H    1.5121143  -1.6858335  -0.9633789
O    1.8869751   0.9234542   3.3001255
H    2.4835594   0.6324292   2.6107469
H    2.2286461   1.7761592   3.5684656
O   -2.3596783  -1.1157506   4.3759601
H   -1.8202770  -1.7930912   4.7835226
H   -2.7596796  -0.6529139   5.1119169
O   -3.8077828  -2.6181854   2.3195298
H   -3.4979035  -2.0142877   2.9941657
H   -4.7614339  -2.5936114   2.3956681
O   -0.6238246  -3.2915243   5.2671836
H    0.2086490  -2.8369604   5.1398631
H   -0.5352243  -3.7198294   6.1183922
O    1.6485555  -1.7330700   4.5366161
H    1.7933669  -0.8129819   4.3168007
H    2.5114054  -2.1382874   4.4521162
O   -1.5417017  -4.4788668   2.6766660
H   -1.2496080  -4.3514226   3.5790465
H   -2.3685582  -4.0000830   2.6225764
O    1.4749390  -3.6035591  -1.3697201
H    1.4473899  -3.8358065  -2.2977036
H    0.7188484  -4.0495304  -0.9885536
O    4.1690580  -2.9975086   3.9484081
H    4.7921357  -3.6314807   4.3029570
H    4.0022613  -3.2990381   3.0555979
O    3.5787076  -0.3157732   1.2767434
H    4.4652698  -0.0259739   1.0625588
H    3.6513575  -1.2661838   1.3621423
O   -0.8729407   0.5577905   2.4897500
H   -1.2954175   0.0153386   3.1554155
H    0.0119830   0.7019562   2.8243803
O   -2.2758558  -2.3396956  -0.1248095
H   -1.8420910  -3.1896758  -0.1971494
H   -2.8660287  -2.4346957   0.6225338
O   -0.8285890  -4.9259735  -0.1014113
H   -1.1506768  -5.7592866  -0.4444855
H   -0.9715727  -4.9843603   0.8430451
O    3.2232581  -3.2420359   1.2207503
H    2.2881845  -3.0989961   1.3657610
H    3.2692507  -3.6866327   0.3745414
O    0.4899701  -2.4399661   1.9236248
H   -0.1993425  -3.0716384   2.1278049
H    0.8220939  -2.1633810   2.7774666
O   -0.8064810  -0.3719886   0.1923602
H   -0.7976648  -0.0493299   1.1132289
H    0.0980998  -0.5378030  -0.1338678
H   -1.3676074  -1.1649419   0.0999048
49
   Energy =    -938.4585137      kJ/mol
O   -2.3121981   1.2467423   1.2505168
H   -2.6520314   0.3526846   1.2184936
H   -2.1696618   1.4818796   0.3338680
O    1.2735051   1.5701442  -1.8467505
H    1.4774140   0.6457886  -1.9876019
H    1.7881431   2.0325041  -2.5079784
O    4.0433202   0.9643431   1.9103438
H    3.8650942   0.5917669   2.7736361
H    4.8812925   1.4151870   2.0122922
O    3.2387391  -0.5669375   4.2539877
H    3.6125612  -0.5777707   5.1348911
H    3.3242783  -1.4690742   3.9462806
O    3.3319466  -3.1829919   2.9164671
H    2.5474751  -3.4903720   3.3703099
H    3.9438239  -3.9167402   2.9718823
O    3.0241545  -1.4768530   0.5545565
H    3.4644604  -0.6971990   0.8923755
H    3.1553456  -2.1389997   1.2329383
O    0.9939729  -3.6080170   4.4660999
H    0.7006202  -4.2588664   5.1034306
H    0.1855280  -3.2376361   4.1124246
O   -3.1770317  -1.5636839   0.8965595
H   -4.0503038  -1.8555961   0.6357258
H   -2.6461022  -1.6602442   0.1062171
O    1.6726571  -1.3141744  -1.9950964
H    2.0675388  -1.8617142  -2.6734178
H    2.1952753  -1.4880193  -1.2124730
O   -1.6294166   1.7403164  -1.5435067
H   -2.0634355   2.3741968  -2.1141856
H   -0.6951784   1.8806058  -1.6963763
O    1.6521151   2.2878395   0.9592301
H    2.4773390   1.8940863   1.2417458
H    1.5662304   2.0315327   0.0411986
O    0.3927855   0.1965617   4.3204063
H   -0.1242013  -0.5950960   4.1725752
H    1.3004224  -0.1068254   4.3221190
O   -1.1872230  -2.1032893   3.3114404
H   -2.1109473  -2.2019457   3.0815456
H   -0.7804379  -1.7473781   2.5216909
O   -1.2650432  -1.1895029  -1.3093943
H   -0.4359526  -1.3977024  -1.7396420
H   -1.4370273  -0.2789427  -1.5484606
O    0.2451684  -0.7875922   1.2059033
H    1.1527215  -1.0176808   1.0077674
H   -0.2139516  -0.8835768   0.3717289
O   -0.2237455   1.7613735   2.4880129
H   -1.0289118   1.4954649   2.0051199
H    0.0145461   1.1042773   3.1689147
H    0.5191397   1.9235182   1.8764442
49
   Energy =    -938.4010120      kJ/mol
O   -3.5110943   3.4188147   0.7342807
H   -3.1952485   3.3179464   1.6320102
H   -3.2255051   2.6214346   0.2887752
O   -2.1568210   1.2398723  -0.6473155
H   -1.8601289   1.0329314  -1.5333180
H   -2.3589045   0.3895184  -0.2575568
O    2.7285324   4.0597179  -1.5685654
H    3.2059871   4.3573952  -2.3426949
H    1.8112432   4.0514878  -1.8412628
O   -2.6109885  -1.0742494   0.9694233
H   -3.3064628  -1.6591400   1.2695398
H   -2.3051969  -0.6378988   1.7643705
O   -1.9583287   3.2153235   3.3139716
H   -2.1312286   3.6672412   4.1396393
H   -1.3477660   3.7882674   2.8505066
O    2.4369503   5.1570619   1.1139004
H    2.6948948   4.9174288   0.2240173
H    3.0666549   5.8294988   1.3730373
O    1.3553414  -0.4943712  -2.2520978
H    1.8972994  -1.1638213  -2.6691944
H    0.9642632  -0.9374235  -1.4993603
O   -2.0648578   5.3636074  -0.8122455
H   -2.5865998   6.1157362  -1.0914209
H   -2.6861086   4.7977457  -0.3543164
O   -0.0648528   3.5921705  -1.9181662
H   -0.8124181   4.1603112  -1.7331973
H   -0.4281022   2.8832880  -2.4486252
O    0.2215880  -1.3927409   0.1728952
H    0.6718470  -1.0243195   0.9327529
H   -0.6959466  -1.4445287   0.4399151
O   -0.8787771   1.0976475  -3.2021734
H   -0.1326579   0.5192908  -3.0451350
H   -1.1695762   0.8786673  -4.0872354
O   -1.2579904   0.3625277   3.0476440
H   -0.3072188   0.3493755   2.9394244
H   -1.4657204   1.2786981   3.2302126
O    1.6173158   0.1519926   2.2948039
H    2.3390598  -0.1013504   2.8699162
H    2.0325063   0.6624529   1.5998950
O   -0.3042341   4.5235848   1.3325713
H    0.5869045   4.8647955   1.2597802
H   -0.7938407   4.9850486   0.6519922
O    2.0517706   1.5345119  -0.2616672
H    1.9345969   0.8953027  -0.9641863
H    2.3971749   2.3118605  -0.7001605
O   -0.1996179   2.1114498   0.6652874
H   -0.9534885   1.7889275   0.1362845
H    0.6509394   1.8976693   0.2374606
H   -0.2757393   3.0675733   0.8447838
49
   Energy =    -938.1844359      kJ/mol
O    2.0789490  -0.2125772  -3.7428404
H    2.8712719   0.3008685  -3.8992028
H    2.2258688  -0.6270579  -2.8928571
O    3.4401115   4.2845099  -3.3701899
H    3.8067438   5.0906162  -3.7329913
H    3.5727549   4.3647398  -2.4258276
O   -1.1658520   4.9616856  -2.1338882
H   -1.6348125   5.7680607  -2.3476325
H   -1.8478938   4.3590916  -1.8379987
O   -3.0332488   2.9644902  -1.1230534
H   -3.9830806   3.0754623  -1.1598782
H   -2.8735351   2.5457175  -0.2774931
O    3.6799264   4.2013301  -0.4681202
H    2.7692928   4.3546580  -0.2169462
H    4.1900166   4.7286712   0.1463475
O    0.8598369   4.4349111  -0.0724351
H    0.1982452   4.7565062  -0.6845824
H    0.3704396   4.2321755   0.7245843
O   -2.2781597   1.3317895   1.2013227
H   -2.8713106   0.8212772   1.7521408
H   -1.6609168   0.6884771   0.8534555
O    2.6251473  -1.2649302  -1.0266479
H    3.1706923  -2.0330235  -0.8585276
H    3.1955760  -0.5199831  -0.8381908
O   -0.7123961   3.6183856   2.1744515
H   -0.7176322   3.7171673   3.1263265
H   -1.2252334   2.8267135   2.0128826
O    4.3560603   1.5761641  -4.0113805
H    5.0368270   1.5264256  -4.6821517
H    4.1053578   2.4995493  -3.9924275
O    0.6508400   3.7005909  -4.0179354
H    0.0864205   4.1743170  -3.4073083
H    1.5401059   3.9367199  -3.7546852
O   -1.7933054   0.6720698  -2.5591036
H   -1.4204679   0.2099249  -1.8085934
H   -2.2568851   1.4164791  -2.1759589
O   -0.3829528  -0.3781675  -0.1738749
H    0.1190790  -1.1922545  -0.1410480
H    0.2440052   0.2778889  -0.4777909
O    4.0355588   1.2957057  -1.0835734
H    4.1188581   2.1803400  -0.7281374
H    4.3145540   1.3765905  -1.9954235
O    1.1119593   1.7871248  -1.3091618
H    2.0560475   1.6319415  -1.2875546
H    0.9997518   2.6404336  -0.8906825
O    0.1207316   1.2784532  -4.0232664
H   -0.6084721   1.0581690  -3.4134118
H    0.3529270   2.2247856  -3.9710568
H    0.8997110   0.7129396  -3.8633571
49
   Energy =    -937.9309731      kJ/mol
O    1.3967377   3.4407638  -0.3250280
H    2.1564386   3.1810331  -0.8458404
H    0.6820308   2.8973101  -0.6562431
O    5.8156595   2.3348507   0.3063253
H    6.7458632   2.5474610   0.2330505
H    5.7988800   1.3999523   0.5101262
O    4.5875375   0.1479903   3.9724431
H    5.3030896  -0.0284205   4.5829475
H    4.9030295  -0.1825043   3.1315571
O    1.7996197  -0.7140605   4.2659206
H    2.7213370  -0.4584588   4.2349946
H    1.6685881  -1.0305751   5.1595091
O    5.0097807  -2.4828094  -0.8068028
H    5.4355394  -3.3201028  -0.9898889
H    4.0735853  -2.6716052  -0.8680034
O    5.1362890  -0.3605721   1.1647083
H    4.2288912  -0.0782881   1.0515878
H    5.2272619  -1.1140795   0.5817831
O    0.8146350  -1.7885860   1.6766741
H    1.0726443  -1.6725149   2.5909005
H   -0.0161118  -1.3196005   1.6007563
O   -0.6427235   1.4559004  -1.2452042
H   -1.2290886   1.6469891  -1.9769913
H    0.0826964   0.9719891  -1.6394719
O    2.0735900  -2.4903560  -0.8924604
H    1.5928392  -3.2192636  -1.2841536
H    1.6591902  -2.3607297  -0.0396291
O    3.7583374   2.4704362  -1.7853395
H    4.0895041   2.9973321  -2.5123612
H    4.4704625   2.4697828  -1.1460206
O    4.1446046   2.8249485   2.7238386
H    4.7166640   2.7616599   1.9592513
H    4.2918547   2.0088422   3.2014778
O    0.2538301   1.5541349   3.2438253
H   -0.3487596   1.1265848   2.6356003
H    0.7359441   0.8338393   3.6495244
O   -1.3738686   0.1468712   1.2661918
H   -1.2294918   0.5865862   0.4285419
H   -2.3258030   0.0879800   1.3449576
O    1.8193741   0.2662432  -2.0354856
H    2.0881281  -0.6405313  -1.8892581
H    2.6379764   0.7364183  -2.1925745
O    2.3975957   0.5982906   0.9162695
H    1.8621016  -0.1259848   1.2395687
H    2.2026621   0.6412353  -0.0196835
O    1.7698165   3.1726187   2.1187886
H    1.6295274   3.2262791   1.1546179
H    1.1860234   2.5047307   2.5253558
H    2.7065760   3.0014085   2.3317543
49
   Energy =    -937.6027063      kJ/mol
O   -1.7608171  -1.4179981   1.1186259
H   -1.7401947  -2.3545629   0.9229924
H   -1.0813062  -1.0414551   0.5597597
O   -0.1711077   0.4613427  -0.4215584
H   -0.6388275   0.9228129  -1.1173564
H    0.7423206   0.7249382  -0.5311824
O   -4.7727898   2.6790604   1.8811305
H   -4.5260976   1.9838198   1.2715120
H   -5.6762067   2.8924120   1.6483853
O    2.5305121   1.3953980  -0.0347435
H    2.4770694   1.3592192   0.9200791
H    3.4368188   1.1606114  -0.2330732
O    0.7092351   0.5739202   5.1125892
H   -0.0462137   0.0900069   4.7794580
H    0.9909500   0.0786720   5.8814957
O   -3.4898383   1.7990828   4.3102228
H   -4.0968329   1.7860062   5.0499781
H   -4.0232043   2.0816968   3.5675915
O   -1.5313558   4.5450026  -1.2690651
H   -1.5373899   5.4123286  -1.6734912
H   -0.6361264   4.4361821  -0.9487938
O   -1.6699563  -0.4678728   3.9189229
H   -2.3574226   0.1944218   3.9867992
H   -1.7548356  -0.8110733   3.0296197
O   -3.6120792   0.7402065   0.1636552
H   -3.1476761   1.0490347  -0.6140377
H   -3.1208813  -0.0312521   0.4454843
O    0.8651432   3.8527080   0.0703068
H    1.5524935   3.1912709  -0.0065164
H    0.9507808   4.1846090   0.9638162
O   -2.0326321   1.8154629  -2.0939440
H   -2.3231319   1.7465243  -3.0031792
H   -1.9270886   2.7551620  -1.9467115
O    1.6557616   1.8113511   2.7097044
H    1.6454145   2.7429612   2.9284436
H    1.5088123   1.3675132   3.5447284
O    0.9691296   4.6247678   2.8782664
H    0.2300227   4.3243644   3.4067831
H    1.2322370   5.4514739   3.2822252
O   -0.8386412   3.0729153   4.4883234
H   -0.3830208   2.3349457   4.8928753
H   -1.7514360   2.7905198   4.4343817
O   -2.0673777   3.7103634   1.5154306
H   -2.9948166   3.4918526   1.6046567
H   -1.9896245   4.0688427   0.6315198
O   -0.7216398   1.6327798   1.7405675
H   -1.2462754   2.4514450   1.6585283
H   -0.5614731   1.2254584   0.8684313
H    0.1153331   1.7941811   2.2155535
49
   Energy =    -937.3612500      kJ/mol
O    0.0302653   1.9922928   1.7569487
H    0.0321241   2.8291894   1.2927808
H    0.8651335   1.5869274   1.5234423
O    1.5786320  -1.5930494  -0.7706106
H    2.1063864  -2.3574226  -0.5402627
H    1.9545181  -0.8786343  -0.2566340
O   -2.5670844  -1.9057466  -2.6313350
H   -1.7121282  -1.6849013  -3.0002910
H   -2.7655066  -2.7714379  -2.9877875
O   -4.2983071   0.4404460  -2.7602431
H   -5.2071562   0.2061475  -2.9471887
H   -3.8378862  -0.3976311  -2.7216333
O    2.3406822   2.9029198  -3.9001367
H    3.0095329   3.2040206  -4.5148139
H    1.7431221   2.3794273  -4.4337365
O    0.0870646  -1.0590431  -3.2561625
H    0.8633395  -1.2888815  -2.7458460
H    0.4143854  -0.4759882  -3.9408225
O   -2.0488851   2.2413192  -3.6594389
H   -2.8609850   1.7350783  -3.6513686
H   -1.5509364   1.9073801  -2.9135280
O   -0.0373515   4.4693562   0.1832829
H   -0.8233110   4.5065725  -0.3614501
H   -0.0102596   5.3188261   0.6231898
O    0.3121905   1.1910693  -5.1953467
H   -0.5054021   1.5761504  -4.8805355
H    0.1994496   1.1316108  -6.1438220
O    2.5492579   0.7293337   0.7240068
H    2.5713806   1.4506665   0.0954840
H    3.3773188   0.7995645   1.1985951
O   -1.2593060  -1.5775460   0.0345345
H   -1.7276898  -1.7672032  -0.7781758
H   -0.3340782  -1.6376964  -0.2025032
O   -3.5214550   1.9030087  -0.3499961
H   -3.1895693   2.7313506  -0.6957602
H   -3.8379915   1.4314783  -1.1202655
O   -2.3837615   4.3886436  -1.5602939
H   -2.9207417   5.1454292  -1.7943431
H   -2.2472939   3.9267184  -2.3872479
O    2.0240716   2.8423819  -1.0744377
H    2.1896996   2.9925021  -2.0049658
H    1.4828539   3.5841127  -0.8046782
O   -0.4438491   1.2548915  -1.4366949
H    0.3804796   1.7278600  -1.3242923
H   -0.2012737   0.4600761  -1.9113284
O   -1.9006046   0.6175377   1.0067467
H   -2.5102525   1.1218377   0.4356104
H   -1.6296302  -0.2192987   0.5842976
H   -1.1258290   1.1542807   1.2593637
49
   Energy =    -937.2847100      kJ/mol
O    2.4666411  -0.8139156  -2.6802024
H    2.0086293  -0.0456241  -3.0205032
H    1.7731427  -1.4519847  -2.5135315
O   -1.1513032   2.4274046   2.4248773
H   -1.7418080   2.1089945   3.1073510
H   -0.7884299   1.6335550   2.0324782
O    2.7096179   3.9261939  -2.4465971
H    2.1403979   4.2455907  -1.7467217
H    3.1046813   4.7167629  -2.8137168
O   -0.8755778   1.2790134  -1.6886993
H   -1.2058364   2.1090651  -1.3454868
H   -0.2002381   1.5316370  -2.3179439
O    3.5760109  -1.1778342   1.2277953
H    2.7589574  -1.6747279   1.1907606
H    3.3405370  -0.3620554   1.6692794
O    0.1436737   0.3312798   0.8707680
H    0.3071084  -0.6110924   0.8379810
H   -0.1376090   0.5566748  -0.0157580
O    2.6171559   1.6107104   1.6932042
H    1.7935194   1.2540958   1.3610895
H    2.3593387   2.3879422   2.1884740
O    1.3017905   4.0486992   2.7431154
H    0.4393232   3.6501850   2.8579542
H    1.4001556   4.6287410   3.4979180
O    4.2182700   2.1581548  -0.6591815
H    3.7809623   2.7632204  -1.2579377
H    3.6833826   2.1776370   0.1341451
O   -1.9217575  -1.3924635  -1.8835888
H   -2.8232510  -1.4443492  -2.2005566
H   -1.7210730  -0.4567409  -1.8840796
O   -1.7844617   3.6160867  -0.2036863
H   -1.7799733   3.3016158   0.7001605
H   -2.5571548   4.1780872  -0.2580206
O    0.5079358  -2.8339783  -2.0022700
H    0.4648015  -3.6323499  -2.5281914
H   -0.3710074  -2.4601109  -2.0617118
O    1.0601037   4.4903258  -0.2290504
H    0.1221519   4.3063945  -0.2766635
H    1.2580016   4.4854967   0.7072532
O    1.2934191   1.6810364  -3.5986614
H    1.8053585   2.4391672  -3.3175793
H    1.1589722   1.8170143  -4.5363635
O    1.0069634  -2.4766011   0.8450340
H    0.6670719  -3.2001915   1.3710967
H    0.8589244  -2.7485005  -0.0605080
O    4.1830961  -0.2840015  -1.0162558
H    3.5280805  -0.5340798  -1.6949317
H    4.2576931   0.6856113  -0.9358076
H    3.9774273  -0.6963265  -0.1560965
49
   Energy =    -937.0647266      kJ/mol
O    0.8218762   1.9455836  -3.6163893
H    0.9471616   1.0116041  -3.7832340
H    1.6915881   2.3281880  -3.7306973
O    3.3991521   4.7961913  -1.4707483
H    3.5043875   4.2672159  -2.2612935
H    3.6345923   5.6830077  -1.7427334
O    1.7479860   3.4862011   2.4769678
H    1.4836367   2.5682307   2.5344224
H    1.4574669   3.8713929   3.3034527
O    1.2596668   0.6237565   2.0008268
H    1.7616942   0.7283051   1.1928111
H    1.6334627  -0.1530753   2.4163508
O    5.4245100  -1.4210800  -1.2108689
H    6.2240754  -1.9263245  -1.3567268
H    5.6728373  -0.7609790  -0.5639906
O    4.1692916   3.0972196   0.8104351
H    3.5304601   3.3360916   1.4817664
H    4.0999314   3.7917655   0.1557242
O    2.5844553  -1.7397065  -0.1323327
H    3.4826325  -1.9885046  -0.3496541
H    2.5594006  -0.7923214  -0.2653173
O    1.2790731  -0.9101099  -3.9101997
H    0.8227996  -1.3706933  -3.2062617
H    1.0363523  -1.3856547  -4.7044258
O    5.7714918   0.6577586   0.7377323
H    6.5022613   0.7338094   1.3509561
H    5.3179502   1.4981565   0.8000432
O    3.6211692   2.9653505  -3.7313413
H    4.0666926   3.1884037  -4.5484138
H    3.8913740   2.0655796  -3.5489871
O    0.8359223   4.1796013  -0.2103980
H    1.0772121   4.0095476   0.6999383
H    1.6524848   4.4535736  -0.6275505
O   -0.7903430   0.3360862  -0.1690676
H   -0.2663837   0.3347276   0.6317545
H   -0.5728402  -0.4907132  -0.5991216
O    0.1112111  -2.1291628  -1.5228214
H   -0.3028024  -2.9822987  -1.3939680
H    0.9383628  -2.1896607  -1.0453160
O    3.8060926   0.2111058  -3.0003638
H    3.0971301  -0.3421246  -3.3277161
H    4.3922511  -0.3941098  -2.5465097
O    2.4409456   1.2143388  -0.6064925
H    3.0239739   1.8668123  -0.2189262
H    2.8694343   0.9665154  -1.4255360
O   -0.3040072   2.3845414  -1.4651759
H   -0.4518457   1.5715882  -0.9461032
H    0.1685876   3.0586288  -0.9413001
H    0.1635626   2.1921544  -2.2997725
49
   Energy =    -937.0347151      kJ/mol
O    0.0302612  -1.9960338   2.3354419
H    0.4544119  -2.8366812   2.1643879
H   -0.3598581  -1.7494982   1.4970635
O   -1.5822584  -0.7299008   0.2976431
H   -1.4614840  -0.4204321  -0.5998501
H   -2.5309930  -0.8013451   0.4008397
O   -1.3671971   0.9720517   5.5676169
H   -1.8948565   0.4003816   5.0102838
H   -1.4254832   0.5784431   6.4379767
O   -0.9710065   0.5737564  -2.1652087
H   -0.6922313   0.4206831  -3.0678184
H   -0.3005500   1.1521540  -1.8021722
O    2.0047660   2.6418762   1.9183300
H    1.7506002   1.9034681   2.4715067
H    2.9360387   2.7675336   2.0994172
O   -1.8783602   3.7453664   4.8410244
H   -2.0115227   4.3329444   5.5845774
H   -1.7011407   2.8928360   5.2380589
O   -5.2643601   1.9567803   0.8600728
H   -6.0639580   2.3770539   0.5440591
H   -4.6135517   2.1401101   0.1828063
O    0.6015277   0.6278892   3.4048701
H    0.1074563   0.7054049   4.2207965
H    0.5724190  -0.3053307   3.1948592
O   -2.4322260  -0.8999032   3.6461644
H   -1.7630221  -1.4563487   3.2481872
H   -3.1035611  -0.8114992   2.9698914
O   -2.9991195   2.2821258  -0.7911235
H   -2.4479051   1.7747348  -1.3865798
H   -2.5079233   3.0892571  -0.6390818
O   -4.2641409  -0.7680305   1.2788295
H   -4.9762180  -1.4038860   1.2118584
H   -4.6881353   0.0806622   1.1531288
O    0.6433092   2.4527239  -0.7268421
H    1.1970653   2.4690643   0.0535029
H    0.0793185   3.2205872  -0.6365548
O   -1.3691295   4.5959432  -0.2293383
H   -1.1090817   4.6194831   0.6913529
H   -1.3715133   5.5135176  -0.5011890
O   -0.3811371   4.3205698   2.4252098
H    0.4549042   3.8548649   2.4229427
H   -0.7421416   4.1606398   3.2969606
O   -3.1745735   2.0770155   2.8377028
H   -3.0269036   2.8512122   3.3805326
H   -3.9282581   2.3057277   2.2941023
O   -1.1296689   1.3445621   1.6786749
H   -1.9380462   1.7098142   2.0852492
H   -0.4766061   1.0879578   2.3567965
H   -1.3372892   0.5977769   1.0858922
49
   Energy =    -936.9929718      kJ/mol
O    2.1720434  -0.6715371  -2.0485252
H    3.1172498  -0.8094568  -1.9900947
H    2.0512847   0.2536584  -1.8357298
O   -0.5814810   1.9598185   0.5186375
H   -0.2716201   1.9113964   1.4227906
H   -1.3172530   2.5709758   0.5499040
O   -0.6693875  -1.6195938   3.4755625
H    0.1247104  -2.1373310   3.6067419
H   -1.3524824  -2.1081437   3.9344216
O    1.8984183  -2.9989612   3.7450496
H    2.0449029  -3.6342627   4.4456105
H    2.7141929  -2.5007242   3.6989743
O    2.9430307   2.8141330   3.6853754
H    2.1129492   2.3425936   3.6185435
H    2.7950745   3.4634892   4.3726140
O    0.6065726   1.1273021   3.0763304
H    0.0863658   0.4880642   3.5627574
H    1.1528229   0.5989173   2.4947194
O    4.2969045  -1.5813397   3.0363891
H    4.7008455  -0.7143351   3.0677900
H    4.7447796  -2.0284938   2.3185365
O    5.0884668  -1.0240308  -1.5253621
H    5.0446708  -0.1842816  -1.0684656
H    5.7530314  -0.8944618  -2.2016882
O    5.1521317   1.2543923   2.7797977
H    5.9798831   1.6009877   3.1122890
H    4.4817076   1.8003552   3.1900504
O    1.8045721   2.1127322  -1.1713566
H    1.6549061   2.7786133  -1.8422171
H    1.0023449   2.1137567  -0.6495504
O   -0.9550057  -1.0175243   0.6260306
H   -0.9105204  -1.2029324   1.5638452
H   -0.8929915  -0.0643597   0.5670157
O    2.2000461  -3.6811291   0.8590296
H    2.0514600  -3.5553195   1.7960170
H    3.1411104  -3.5491101   0.7458039
O    5.0367706  -3.0297541   0.5922976
H    5.1220779  -2.4366716  -0.1539109
H    5.6926283  -3.7086860   0.4349658
O    4.4346268   1.3347419  -0.0899549
H    3.7287329   1.9462687  -0.2987609
H    4.6739280   1.5441887   0.8126626
O    2.2628270  -0.3784523   1.2222513
H    2.8701571  -0.8444189   1.7966000
H    2.8243642   0.1667150   0.6715065
O    0.8480301  -2.1902799  -0.5976499
H    1.4008528  -2.7362418  -0.0073125
H    0.1631662  -1.7084309  -0.0966822
H    1.3929444  -1.5803739  -1.1298798
49
   Energy =    -936.7721473      kJ/mol
O   -0.9778246   3.1546519  -0.5728528
H   -0.1634596   2.7444113  -0.8633068
H   -1.6676652   2.5860531  -0.9144177
O    2.5825522   0.7329461   1.2808155
H    2.2747664  -0.1482256   1.4921340
H    3.5111864   0.7242410   1.5119303
O   -0.5985652  -0.5933086   4.3461870
H   -1.4957163  -0.7800902   4.0703540
H   -0.6152070  -0.6913041   5.2980122
O   -3.2278318  -1.2216384   3.2267034
H   -3.1726957  -1.7149249   2.4084859
H   -3.9951669  -1.5807638   3.6717619
O   -0.2360012  -3.8113047   0.8538721
H   -0.3864465  -4.7284067   1.0822169
H   -1.1130261  -3.4461669   0.7383169
O    1.1234525  -1.5684659   2.2076364
H    0.6184295  -1.4319339   3.0089865
H    0.7973170  -2.3970967   1.8571253
O   -2.7081121  -2.1886030   0.5169422
H   -2.1370062  -1.4209416   0.4973143
H   -3.1220963  -2.2013894  -0.3457889
O   -2.8317896  -0.9474280  -2.3787593
H   -3.1024139  -1.1934401  -3.2631188
H   -1.8912467  -0.7866069  -2.4520178
O    1.3251330  -2.7037482  -1.3725634
H    0.8540920  -3.2017563  -0.7047614
H    1.8397056  -3.3598371  -1.8422589
O    1.5912342   1.9269663  -1.2242659
H    1.9812181   1.5925065  -0.4168623
H    2.2660021   2.4919982  -1.6001361
O    0.5201543   1.8263021   3.1460727
H    0.2101127   1.0429035   3.5999583
H    1.2386079   1.5156606   2.5954571
O   -3.5060821   1.4324825   1.9505500
H   -3.4408300   0.5568056   2.3310541
H   -3.5810944   1.2795579   1.0088290
O   -3.4022803   1.5245264  -0.9670465
H   -4.1245436   2.0015032  -1.3753111
H   -3.3024202   0.7372154  -1.5018554
O   -0.0330772  -0.3229824  -2.1944216
H    0.4837485  -1.1124800  -2.0349352
H    0.5972128   0.3938909  -2.1260219
O   -0.8120876   0.0399491   0.6390627
H   -0.1461938  -0.4244125   1.1458219
H   -0.5096620  -0.0211650  -0.2668375
O   -1.3933405   2.7527700   1.8595469
H   -2.1977852   2.2074984   1.9474865
H   -0.6417547   2.3556633   2.3387241
H   -1.1726784   2.9104882   0.9222002
49
   Energy =    -936.7180328      kJ/mol
O    1.8027411   1.6125225  -1.5121631
H    1.6167118   2.0093993  -0.6614380
H    2.6026684   2.0459516  -1.8089909
O    0.7533681   2.7024672   0.9253165
H    0.6529245   2.3437227   1.8068293
H   -0.0845710   3.1270713   0.7425033
O   -3.1821025   0.3005804  -2.9258106
H   -3.7436618   0.6624007  -3.6110758
H   -2.5004666   0.9606610  -2.8012421
O    0.2627839   1.4182063   3.5480626
H    0.3309495   0.4702165   3.4361694
H    0.7536361   1.6008526   4.3490343
O    1.0045013  -3.1045677   0.9003273
H    1.1550867  -2.4671851   0.2025316
H    1.7488895  -3.7032504   0.8427387
O   -1.5150385  -2.0207032  -2.5976760
H   -1.5850434  -2.6427235  -3.3215829
H   -2.1129680  -1.3113718  -2.8325814
O   -4.1338858   2.5813436   1.2718896
H   -3.7355274   2.1779544   2.0428883
H   -4.9802063   2.9042154   1.5806723
O    0.6629625  -0.9677459  -1.0638858
H    0.0647418  -1.2226595  -1.7660271
H    1.1029393  -0.1855208  -1.3961439
O   -1.0850946   2.0046553  -2.1145466
H   -0.1306003   1.9655914  -2.0573980
H   -1.3396671   2.6370840  -1.4429232
O   -2.7208776   1.1144821   3.2426895
H   -2.8397256   0.1685280   3.1596396
H   -1.7918952   1.2223569   3.4456823
O   -1.8097573   3.8161332   0.0483783
H   -2.6091674   3.5108381   0.4768519
H   -1.9337270   4.7604397  -0.0452595
O   -0.2406917  -1.3024519   2.7798899
H   -1.1065540  -1.6720868   2.9516564
H    0.2352933  -2.0036429   2.3353444
O   -3.0753099  -1.7720176   2.7551758
H   -3.7763173  -2.3128263   3.1184469
H   -2.9876588  -2.0697160   1.8498890
O   -1.9085196  -2.7563939   0.2617903
H   -1.9379441  -2.5802926  -0.6784085
H   -1.0344193  -3.1163422   0.4109115
O   -3.2518173   0.0895991  -0.0043013
H   -3.6493275   0.8825423   0.3549730
H   -3.3458468   0.1827135  -0.9521090
O   -0.8614714   0.0449270   0.6832027
H   -1.8032219   0.0767713   0.4296727
H   -0.7303381  -0.4811550   1.4945149
H   -0.3084076  -0.2880786  -0.0485167
49
   Energy =    -936.5981534      kJ/mol
O   -0.2263319  -0.2550557  -2.2982889
H    0.5948605  -0.1989707  -2.7864986
H   -0.4371650  -1.1885113  -2.2904572
O    4.4145359   0.0022951  -1.4700544
H    4.6015118  -0.8937671  -1.1908346
H    5.2761796   0.4052779  -1.5750604
O    3.1592531   0.5324571   3.0654856
H    2.3634903   0.2358207   3.5066428
H    3.5692844   1.1320960   3.6885095
O    0.8114618  -0.8411447   4.1275360
H    1.1083444  -1.7482379   4.1974932
H    0.3572546  -0.6733430   4.9529993
O    1.9123800  -3.5203184   3.9895368
H    2.1712691  -4.1425337   4.6690040
H    1.2936282  -4.0052189   3.4437631
O    3.6300400  -2.2074726   2.0006562
H    3.6361186  -1.3224691   2.3647760
H    3.1831566  -2.7355724   2.6619103
O    0.0565224  -4.6937671   2.2038149
H   -0.4885352  -4.1614625   1.6246645
H   -0.3348453  -5.5662718   2.1661574
O   -0.6271351  -3.1932108  -2.2070164
H   -1.0088542  -3.7267394  -2.9037869
H    0.3163072  -3.3311211  -2.2891669
O    4.6548275  -2.7806666  -0.6230125
H    4.3843686  -2.6996354   0.2913929
H    5.4014571  -3.3788833  -0.5999418
O    2.3963217  -0.2709349  -3.5651322
H    2.6183105   0.1577690  -4.3914403
H    3.0955900  -0.0118480  -2.9653413
O    2.5336315   1.3131049   0.3487500
H    2.7927689   1.0905739   1.2427182
H    3.1635005   0.8522299  -0.2050644
O   -0.9794993  -0.4792422   1.8209062
H   -1.1565475  -1.3441200   1.4514584
H   -0.4035049  -0.6502071   2.5657906
O   -1.7099736  -3.0051502   0.5251412
H   -1.3394374  -3.0326593  -0.3567871
H   -2.6538932  -3.0883214   0.3911648
O    2.2602584  -2.9972184  -2.4066801
H    3.0922656  -3.1282175  -1.9523074
H    2.3835892  -2.1890567  -2.9041893
O    1.3122624  -1.8357741   0.1807585
H    2.0362396  -1.9711542   0.7918073
H    1.6299801  -2.1902007  -0.6494755
O    0.1494983   0.7361464  -0.0445125
H    1.0948033   0.9097221   0.1241749
H    0.0176993   0.2990352  -0.9069210
H   -0.2507847   0.2191511   0.6798321
49
   Energy =    -936.2485004      kJ/mol
O    2.0192031   0.1371756   2.9134045
H    2.6329163   0.3433308   3.6181792
H    1.1672067   0.4159860   3.2483944
O   -0.7851345   0.9125374   3.1160605
H   -0.9593720   1.7765548   2.7432784
H   -1.5256840   0.7497181   3.6999504
O    0.4237329   0.7366904  -2.4212356
H    0.8193881   1.0408251  -1.6046511
H    0.9268656   1.1731709  -3.1083989
O   -3.0205224  -0.0120406   4.6455466
H   -3.3932171  -0.0482788   5.5262490
H   -2.8453139  -0.9258535   4.4217179
O   -0.4314016  -4.2675651   2.0034208
H   -0.2377329  -5.1936860   2.1470998
H   -0.9085423  -4.2484061   1.1740712
O    0.2158604  -2.0842056  -1.5384680
H    0.7448820  -2.0282430  -0.7429458
H    0.3153286  -1.2274628  -1.9531355
O   -3.4148581   2.6630334   0.1611083
H   -4.1848119   3.1312878  -0.1610098
H   -3.7669451   2.0108948   0.7665844
O    1.0893165  -1.9501667   1.1872564
H    0.8169312  -2.7581977   1.6217027
H    1.5558275  -1.4598482   1.8638705
O    1.0102444   1.3582399   0.3208778
H    0.4557124   2.0513195   0.6786296
H    1.5307168   1.0591029   1.0661810
O   -4.0323591   0.5093384   1.8957228
H   -3.8722938   0.3656192   2.8282329
H   -4.0808193  -0.3705619   1.5225229
O   -0.9205865   3.2520338   1.4833807
H   -1.7566871   3.1967479   1.0210707
H   -0.7810728   4.1896241   1.6149543
O   -2.4815494  -2.5314730   3.4087223
H   -3.0595557  -2.5234644   2.6460324
H   -1.7823675  -3.1409655   3.1731064
O   -4.0425885  -2.2523272   0.9202437
H   -3.4176757  -2.6745814   0.3311455
H   -4.8871873  -2.6396835   0.6912040
O   -1.9124679  -3.6729203  -0.4910538
H   -1.2688870  -3.1134379  -0.9253743
H   -2.1407537  -4.3302263  -1.1480817
O   -2.0037808   0.3249359  -0.8983875
H   -1.2988774   0.5699852  -1.4974813
H   -2.4590321   1.1465471  -0.7152143
O   -1.1350672  -0.6972703   1.1860786
H   -1.4070026  -0.2795083   0.3472033
H   -0.2884207  -1.1722934   1.0874463
H   -1.0929795  -0.0443097   1.9099962
49
   Energy =    -936.0797541      kJ/mol
O    0.3536714  -2.8251519   3.0259208
H   -0.5534454  -2.5765720   3.2025515
H    0.8759697  -2.1612159   3.4756370
O    2.8956837   0.9504536   2.0290070
H    3.6992034   1.4640193   2.1093660
H    2.2890104   1.5259621   1.5636160
O    1.6049635   0.8211547  -2.0269646
H    2.2106227   1.1770723  -2.6768499
H    1.5167197   1.5165980  -1.3754871
O   -0.9173182  -0.4735160  -2.6857432
H   -1.0072248  -0.5637529  -3.6342291
H   -0.0653990  -0.0547040  -2.5645761
O   -0.7349317   3.2731725   3.2783701
H   -1.1206245   3.3191158   2.4037378
H   -1.1698998   3.9702788   3.7689788
O    1.3920176   2.7806342   0.1588430
H    0.4524180   2.8814038   0.3100036
H    1.7267873   3.6765514   0.1254840
O   -2.5154053   0.6674067  -0.5105657
H   -2.9865344  -0.0798618  -0.1424919
H   -2.1279055   0.3318974  -1.3187295
O   -2.4255975  -1.8074396   3.4846429
H   -2.0149241  -0.9741100   3.7143392
H   -2.9194283  -2.0546790   4.2662150
O   -1.5233874   3.1738364   0.4735855
H   -2.0260588   3.8780384   0.0645962
H   -1.9333470   2.3701688   0.1543633
O    1.8958802  -0.6611476   4.2228742
H    2.5647855  -0.7788704   4.8970836
H    2.3301244  -0.1483420   3.5414685
O    2.6560856  -1.1651032  -0.0569851
H    2.7788989  -0.5555100   0.6704517
H    2.3337871  -0.6200583  -0.7745511
O   -1.1477037  -2.7147685  -0.8352906
H   -1.9268598  -2.4833210  -0.3301183
H   -1.0809481  -2.0296631  -1.5001406
O   -3.4352666  -1.8265129   0.7508137
H   -4.2760163  -2.2835258   0.7394023
H   -3.1628646  -1.8487813   1.6679574
O   -0.7829383   0.4664117   3.9341050
H    0.1080428   0.2503222   4.2085302
H   -0.7794117   1.4184364   3.8367000
O   -0.1037241  -0.0966937   1.0905650
H   -0.8877515   0.1203156   0.5865220
H   -0.3464813   0.0800970   1.9992263
O    0.8805276  -2.7899322   0.5973035
H    0.6636900  -2.7522278   1.5479588
H    0.0780957  -2.7135256   0.0473483
H    1.5407287  -2.1127032   0.3571347
49
   Energy =    -936.0572627      kJ/mol
O   -0.5180577   2.4273883  -1.4515237
H   -1.3589684   2.2411397  -1.0343523
H   -0.3877577   3.3662265  -1.3194027
O   -1.6929301  -0.2534344   1.9864283
H   -1.6865770   0.0239488   2.9023265
H   -1.9694145  -1.1691709   2.0153131
O   -5.3341522   0.0355460  -1.1524889
H   -5.2353718   0.1071816  -2.1016791
H   -6.2665810   0.1844055  -0.9967048
O    0.2515549  -0.1268944  -0.1404379
H   -0.2716204  -0.1408197   0.6607767
H    0.1901637   0.7762187  -0.4510326
O   -0.3164036  -0.8968126  -5.4132417
H    0.2102115  -1.4850266  -4.8723792
H    0.1077686  -0.9158290  -6.2708941
O   -4.4864534   0.1307903  -3.9172095
H   -3.6042611   0.4915170  -3.8308133
H   -4.8601875   0.5892830  -4.6695116
O   -0.4822800  -3.6923149  -0.1593438
H    0.4064016  -3.3755532  -0.3198373
H   -0.7857524  -3.9978563  -1.0139783
O   -1.6588849   0.7184606  -3.5201288
H   -1.1606687   1.4059320  -3.0785238
H   -1.0732616   0.4022335  -4.2078038
O   -2.8016262   1.2178021  -0.2747512
H   -2.6040465   0.7485569   0.5355713
H   -3.6817875   0.9263723  -0.5118925
O    2.0425423  -2.2934495  -0.8681433
H    2.9392390  -2.2626278  -0.5352225
H    1.6466535  -1.4761284  -0.5662998
O   -2.5151299  -2.9962552   1.6755125
H   -2.7710348  -3.7230330   2.2431021
H   -1.7910471  -3.3426642   1.1544020
O    0.9173935  -2.6854067  -3.5740601
H    0.2518683  -3.3410977  -3.3667035
H    1.4005304  -2.5674958  -2.7564251
O   -1.3803215  -4.4110274  -2.8258741
H   -1.9668558  -3.8094872  -3.2841079
H   -1.6126532  -5.2758741  -3.1633847
O   -2.7143212  -2.3697881  -4.3461925
H   -2.0371854  -1.9057549  -4.8381393
H   -3.4237818  -1.7337821  -4.2566756
O   -3.4378749  -2.1321426  -0.9684169
H   -4.1623551  -1.5088592  -0.9184414
H   -3.3206907  -2.4359938  -0.0685316
O   -1.3279325  -1.1898125  -1.8456740
H   -0.7580572  -0.8365254  -1.1367199
H   -2.1577913  -1.5547944  -1.4846917
H   -1.5046682  -0.5148881  -2.5278963
49
   Energy =    -935.9905391      kJ/mol
O   -1.1442674   0.7028256  -0.5064264
H   -0.5757408   0.5875845   0.2547229
H   -1.8214763   0.0345810  -0.4030416
O    1.0006836  -6.2408266  -0.8614238
H    0.3536829  -5.7737170  -1.3896755
H    0.7531202  -7.1620185  -0.9386844
O    3.1670370  -3.0387985   0.0509720
H    2.6563428  -3.5749865   0.6572271
H    3.3497822  -3.6198084  -0.6871899
O   -0.8392617  -2.3559869   1.5503797
H   -0.3251197  -1.6083081   1.8544943
H   -0.2750993  -3.1134362   1.7047899
O    2.2127473  -2.4036628  -3.8075153
H    2.5963803  -2.4178042  -4.6841435
H    2.4762364  -3.2367692  -3.4171842
O   -0.5003041  -4.4445392  -2.4735585
H   -0.1624096  -3.6486289  -2.0634300
H   -1.4164945  -4.2450453  -2.6649968
O    2.6150824   0.1492673  -2.4027012
H    2.6560999  -0.7244138  -2.7910955
H    2.8982451   0.0225640  -1.4973745
O    3.1367688  -4.7786125  -2.3398425
H    2.4791137  -5.3787127  -1.9888143
H    3.8363761  -5.3490739  -2.6576077
O    0.5563415  -2.0710788  -1.0947939
H    1.4379245  -2.3258901  -0.8232540
H    0.0418276  -2.0916226  -0.2881312
O   -3.0133808  -1.5929767  -0.1718748
H   -2.4137986  -1.9844799   0.4630092
H   -3.8403476  -1.5056404   0.3017805
O    1.1256568  -4.5963019   1.5779983
H    1.2776042  -5.1299233   2.3577493
H    1.0000930  -5.2317482   0.8735177
O   -2.9154055  -2.6715926  -2.9071356
H   -3.7715041  -2.5967929  -3.3282669
H   -3.0438600  -2.2985676  -2.0352394
O    3.3017291  -0.2354882   0.4480294
H    4.1503270   0.0824487   0.7556801
H    3.4016713  -1.1864881   0.4097924
O    0.6794506   0.1611348   1.7286476
H    1.5575417   0.1066924   1.3520269
H    0.7593140   0.8069493   2.4303575
O   -0.5855533  -1.3761837  -4.1186254
H    0.1585431  -1.9692575  -4.0164723
H   -1.3309270  -1.8646282  -3.7697824
O    0.1424132   0.4692515  -2.6217305
H   -0.2005976  -0.2488177  -3.1864481
H   -0.3458025   0.5210263  -1.7784331
H    1.1017392   0.3739958  -2.4707158
49
   Energy =    -935.9107057      kJ/mol
O    2.0795031   1.4101519  -2.8071949
H    2.9958750   1.5857446  -2.5944012
H    1.5855583   2.0247567  -2.2648567
O   -1.7072373   1.4546698  -0.1503802
H   -2.6311367   1.4418163  -0.3995707
H   -1.7091299   1.7436179   0.7619557
O    1.1131815  -1.8252431   2.0870605
H    1.9522631  -2.0907602   1.7111696
H    0.7631821  -2.6244218   2.4803353
O    3.7537581  -2.8821058   1.0743865
H    4.4351973  -2.2102401   1.0649802
H    4.1896807  -3.6607024   1.4202333
O    5.1919522   2.3249876   0.6141700
H    4.2973794   2.5411061   0.8766266
H    5.7375215   2.9612708   1.0760672
O   -1.2195431   2.3460175   2.4909756
H   -0.4959537   1.8507049   2.8742966
H   -1.7137145   2.6697247   3.2438764
O    5.5538099  -0.6650292   0.5201755
H    5.6588746   0.2692922   0.6986587
H    5.7956112  -0.7617335  -0.4007109
O    4.9302557   1.8755175  -2.2632694
H    5.3362089   2.5888024  -2.7554867
H    5.0539299   2.1169569  -1.3455205
O    1.2028448   0.9084170   3.1790022
H    1.5762235   0.8410189   4.0575790
H    1.2311816   0.0149041   2.8374131
O    0.4979343   3.1374068  -1.0624653
H   -0.2928654   2.6447085  -0.8439808
H    0.1759479   3.9895111  -1.3558834
O   -0.2779121  -1.0650058  -0.4230096
H   -0.7660840  -0.2555349  -0.2736902
H    0.1736464  -1.2286574   0.4047370
O    3.3103263  -2.5066960  -1.8714189
H    3.4134190  -2.7038150  -0.9406304
H    4.1245485  -2.0666080  -2.1147625
O    5.7112916  -0.9394707  -2.4257973
H    6.3476975  -1.1373565  -3.1125869
H    5.4908477  -0.0181656  -2.5616382
O    2.3882161   2.7231575   1.1627961
H    1.9218412   2.3014448   1.8842559
H    1.7011903   2.9640911   0.5416698
O    2.6766784  -0.0232289   0.0858670
H    3.6100882  -0.2092177   0.1858946
H    2.5748188   0.8719910   0.4084461
O    1.4111939  -0.9250236  -2.2373722
H    1.7008880  -0.0108744  -2.4179109
H    2.1723038  -1.5101292  -2.0625904
H    0.7660130  -0.9545317  -1.5058966
49
   Energy =    -935.7791650      kJ/mol
O    0.7276361  -0.4370763  -2.5769081
H    1.5994357  -0.0795918  -2.7443047
H    0.8471854  -1.3859740  -2.6108531
O    4.1911795   1.5945845  -0.1985186
H    4.7852294   2.3278141  -0.0393635
H    4.6667051   0.8274955   0.1197596
O    1.5076592   0.9349140   3.5721131
H    1.3372474   1.5555823   4.2803377
H    0.8129279   0.2817917   3.6535436
O   -0.3674061  -1.3297615   3.6212669
H   -1.1090271  -1.4098246   4.2207996
H    0.2340364  -2.0239261   3.8900673
O    1.7466803  -3.2341637   4.2341529
H    2.1128806  -3.6851766   4.9946369
H    2.4566645  -2.6724838   3.9238474
O    3.4370716  -1.2243703   2.9859448
H    3.0688522  -0.3734125   3.2228763
H    4.1755116  -1.0151485   2.4142948
O    0.8013914  -4.1466447   1.5081956
H    1.0600247  -4.1637105   2.4294278
H    1.1627370  -3.3263136   1.1730278
O    1.1990055  -3.3179045  -2.4999101
H    0.4838305  -3.5699657  -1.9160941
H    1.0984077  -3.8879172  -3.2620235
O    5.2932391  -0.9648064   0.6618694
H    6.1968742  -1.2747137   0.7188989
H    4.9044668  -1.4874789  -0.0392160
O    3.4591203   0.5275308  -2.8403298
H    3.7942941   1.0318031  -3.5814230
H    3.7113974   1.0367407  -2.0703214
O    1.4447485   1.7805085   0.7969401
H    2.3518058   1.7189540   0.4980933
H    1.4823202   1.5516972   1.7254255
O   -1.3974122  -1.3353096   0.8629764
H   -1.3054363  -2.1857928   0.4339426
H   -1.0075099  -1.4598995   1.7280225
O   -1.0254349  -3.9035505  -0.6416264
H   -0.5097899  -4.2250878   0.0976809
H   -1.7350467  -4.5390852  -0.7332678
O    3.7795153  -2.1044947  -1.5704803
H    3.1142000  -2.6894007  -1.9325462
H    3.7448701  -1.3276983  -2.1283677
O    1.7773902  -1.5186037   0.5241308
H    2.3091163  -1.3716079   1.3061224
H    2.4144026  -1.6710732  -0.1735937
O   -0.2058067   0.4028527  -0.4434110
H   -0.6219356  -0.3015043   0.0884758
H    0.4590417   0.8933089   0.0758336
H    0.1795999   0.0454666  -1.2655561
49
   Energy =    -935.6934359      kJ/mol
O   -3.2066059   3.7047650  -0.8755435
H   -3.9578968   4.2685283  -1.0588036
H   -2.8029397   4.0888729  -0.0974908
O   -2.1923238   1.0190431  -0.7403315
H   -2.5858317   0.3422013  -0.1899788
H   -2.8398547   1.7235863  -0.7535143
O    2.0670956   4.7109284  -1.1156854
H    2.5614292   5.1269734  -1.8216544
H    1.2376191   4.4582270  -1.5206075
O   -2.6925542  -1.1476099   1.0789011
H   -1.7515390  -1.2834913   0.9699149
H   -3.0565830  -2.0305180   1.1406063
O   -1.9085518   3.5210951   3.9844691
H   -2.0434348   2.5842162   3.8433462
H   -2.3864198   3.7131553   4.7910708
O    1.1809323   5.5200651   1.5146162
H    1.5697505   5.3539081   0.6560922
H    1.5720233   6.3459116   1.7990043
O    1.9836530  -0.2597533  -1.4477934
H    2.6092190  -0.7982191  -1.9321209
H    1.3117840  -0.0355741  -2.0913670
O   -1.4696625   4.4102971   1.3049142
H   -1.7078604   4.2589084   2.2193509
H   -0.6725834   4.9380842   1.3491521
O   -0.4074217   3.5714574  -1.9374469
H   -1.3375147   3.6956087  -1.7493919
H   -0.3627612   2.7213762  -2.3747325
O    0.1399404  -0.9443493   0.7641480
H    0.5470412  -0.5685760   1.5444779
H    0.7991941  -0.8435346   0.0778010
O   -0.3154605   0.7201851  -2.9382266
H   -0.7165183   0.3950498  -3.7440125
H   -0.9964828   0.6184108  -2.2736201
O   -1.9531712   0.7457903   3.3201773
H   -1.0250294   0.5155958   3.3577893
H   -2.3320184   0.1145402   2.7087451
O    0.9756308   0.3229691   3.2158963
H    1.1420939   1.2647936   3.2491831
H    1.5409616  -0.0444294   3.8950654
O    1.0185100   3.1933808   3.3997796
H    1.2298558   3.9280675   2.8240890
H    0.1440976   3.3939136   3.7330076
O    1.8678222   2.1037988   0.1957688
H    2.0857793   2.8895070  -0.3052388
H    2.0571562   1.3793811  -0.4002370
O   -0.5113852   2.0838308   0.8733330
H   -1.1022222   1.6306481   0.2426804
H    0.4116555   2.0842358   0.5568187
H   -0.8218789   2.9894761   1.0619755
49
   Energy =    -935.6884352      kJ/mol
O   -2.9874030  -3.9284355   1.0958087
H   -2.0614572  -4.0931171   0.9187334
H   -3.4448991  -4.2949374   0.3393532
O   -0.7636314  -0.7992267  -5.3959419
H   -0.7827418  -0.5890821  -6.3293900
H   -0.2654145  -0.0846916  -4.9996205
O    2.3028853  -1.1304479  -2.3233379
H    3.2209325  -1.2739362  -2.5523612
H    1.8240586  -1.7850419  -2.8313565
O   -1.5396960  -4.0477672  -2.2497333
H   -1.0706265  -4.0857216  -1.4164359
H   -2.3847319  -4.4585230  -2.0679498
O   -4.3665816   1.7797999  -1.0610314
H   -4.3772091   2.6734282  -0.7187350
H   -3.4739782   1.6574141  -1.3837264
O   -2.7533507  -1.6557131  -3.4180409
H   -2.2993625  -2.3946194  -3.0133640
H   -2.2291844  -1.4466208  -4.1909455
O   -1.2950572  -0.3251316   0.5866828
H   -1.4120953   0.0806928  -0.2720721
H   -0.4363923  -0.7449009   0.5383124
O    0.6900913   1.0285406  -3.5978277
H    1.1763409   1.8402190  -3.7413222
H    1.3179186   0.4452144  -3.1718996
O   -1.7988819   0.7969094  -2.0271650
H   -2.1496515   0.0202878  -2.4626771
H   -1.0098047   1.0139705  -2.5232425
O   -4.2578649  -4.8306584  -1.3662660
H   -4.8138633  -5.6041786  -1.4578271
H   -4.7718292  -4.1195447  -1.7483776
O    0.6798574  -2.9101013  -3.8558703
H    0.2282207  -2.3674920  -4.5019745
H   -0.0190726  -3.4026280  -3.4260267
O   -5.4024287  -2.4126203  -2.5520309
H   -4.6101291  -2.1001521  -2.9884668
H   -6.0965622  -2.2907304  -3.1994665
O    1.2838999  -1.6506599   0.3673337
H    1.9316812  -1.3887154   1.0212570
H    1.7025463  -1.4641100  -0.4727768
O   -0.1869034  -4.1604888   0.3537062
H    0.3837081  -4.8840858   0.6118942
H    0.3655068  -3.3823297   0.4255578
O   -5.1901632  -0.7860088  -0.1248004
H   -5.3423411  -1.2929673  -0.9220997
H   -5.0126216   0.1015872  -0.4354510
O   -3.3276352  -1.4895413   1.3072104
H   -4.0842247  -1.1955648   0.7656056
H   -3.2071273  -2.4563434   1.2528302
H   -2.5105467  -1.0160567   1.0615189
49
   Energy =    -935.6119744      kJ/mol
O    0.9429277   4.4161684   0.8661320
H    0.3303277   4.3501887   0.1338620
H    1.7183221   4.8348549   0.4928808
O    5.4112612   3.5073140   0.0836932
H    6.0962277   4.0479645   0.4765916
H    4.7228118   4.1281176  -0.1539863
O    5.0096382  -0.8282638   0.7936450
H    5.7213645  -1.2973065   1.2287266
H    5.4376116  -0.3458560   0.0865574
O    2.4378886  -1.7455414  -0.2044565
H    2.2598718  -2.6721174  -0.0443998
H    3.2520968  -1.5728950   0.2678881
O    2.0164573   3.3159194  -5.1838585
H    1.7693475   2.3966447  -5.0852575
H    1.9603292   3.4794971  -6.1251041
O    5.8014134   0.9639895  -1.3572637
H    6.6046687   1.0594483  -1.8686538
H    5.6323058   1.8399639  -1.0109651
O    1.2623907   0.5646294  -4.3950237
H    1.9950618   0.2772501  -3.8505446
H    1.1751773  -0.1186001  -5.0594351
O   -0.7919480   4.0211770  -1.4503301
H   -1.6852302   4.3597965  -1.5072079
H   -0.8666351   3.1032558  -1.7105102
O    3.3136087  -0.1341640  -2.5222184
H    4.1951437   0.1489337  -2.2801375
H    3.0601126  -0.7457444  -1.8311609
O    3.3578979   5.5764056  -0.4846120
H    2.9218736   5.3952525  -1.3170287
H    3.5116704   6.5209121  -0.4952292
O    3.9281448   1.7251793   1.8818258
H    4.2581181   0.8611245   1.6361062
H    4.3960353   2.3322245   1.3087411
O    0.3888073   0.2789533   0.2282979
H    1.0163394  -0.4207412   0.0480696
H    0.0923942   0.5634718  -0.6360168
O   -0.7176627   1.2239342  -2.3244840
H   -0.1281422   1.0256590  -3.0518104
H   -1.5360470   0.7833137  -2.5524138
O    1.7860526   4.6747720  -2.6718577
H    1.8465259   4.3349195  -3.5644352
H    0.8653508   4.5643514  -2.4352849
O    2.6053300   2.3646616  -1.0336230
H    2.3437667   3.0472942  -1.6512383
H    2.7681368   1.5963541  -1.5804766
O    1.4922139   2.0787830   1.5499911
H    2.4537395   1.9363391   1.6358039
H    1.2944429   2.9784959   1.2281387
H    1.0827885   1.4005064   0.9803445
49
   Energy =    -935.5303123      kJ/mol
O   -3.6826298   5.2858206  -0.7293665
H   -4.5508710   5.6084610  -0.9700150
H   -3.7550943   4.3336038  -0.7916820
O   -3.0724127   2.3933503  -0.9248751
H   -2.7230188   2.2738151  -1.8077604
H   -3.2889690   1.5086847  -0.6310701
O    1.2114399   5.8369292  -0.8642267
H    1.1554046   6.0743906   0.0611507
H    1.8988428   6.4025306  -1.2155435
O   -3.3072577  -0.1276307   0.3778181
H   -3.0766551   0.1461828   1.2653426
H   -3.8852891  -0.8801973   0.5018120
O   -2.3758505   3.5836875   4.0371633
H   -2.9069720   3.9365858   4.7507626
H   -2.4791552   4.2159679   3.3262477
O    0.6853049   6.2251086   1.9408902
H    0.7634367   5.3806666   2.3843588
H    1.0735764   6.8526082   2.5502676
O    0.5948518   1.1834776  -2.5150734
H    1.1247294   0.7316920  -3.1715570
H   -0.1271927   1.5669845  -3.0124922
O   -2.0105773   5.1612368   1.6055358
H   -2.5435463   5.4875759   0.8807612
H   -1.2495463   5.7412048   1.6234326
O   -1.1732013   4.9786861  -2.2617561
H   -1.9422040   5.2813046  -1.7791504
H   -0.4316723   5.3713905  -1.8015723
O   -0.3615370   0.0124588  -0.0400358
H   -1.3001302  -0.1721205  -0.0687499
H   -0.1407036   0.2710171  -0.9345923
O   -1.7747513   2.5135262  -3.5344699
H   -2.1115896   2.6285048  -4.4228229
H   -1.5450138   3.3976036  -3.2490244
O   -2.2882055   0.8693888   2.8573167
H   -1.3378745   0.7574236   2.8436818
H   -2.4251037   1.7000722   3.3123718
O    0.6868283   0.7951092   2.4981096
H    0.4957784   0.5220760   1.6010009
H    1.3176132   0.1493828   2.8159130
O    0.4939834   3.6500974   3.1581915
H   -0.3344160   3.5833215   3.6326877
H    0.7125265   2.7469220   2.9293589
O    1.0293248   3.0002438  -0.2938564
H    1.0237518   2.4596897  -1.0835535
H    1.2202020   3.8833610  -0.6093262
O   -1.2335067   2.9258414   0.7128058
H   -1.9037391   2.6431669   0.0623680
H   -0.3397822   2.9318348   0.3211346
H   -1.4574933   3.7938641   1.0982304
49
   Energy =    -935.4667173      kJ/mol
O    3.6383524   0.7076248  -2.5366023
H    3.2304140   1.5209570  -2.2400755
H    4.3023627   0.5172497  -1.8742587
O   -0.6375363   2.4585714  -1.5558911
H   -0.8250640   2.1925999  -0.6559223
H   -1.4025117   2.9698936  -1.8189755
O   -1.0834707  -1.5914127   0.2709552
H   -0.3498909  -2.1982439   0.3682581
H   -1.8594485  -2.1515105   0.2714280
O    0.9312307  -3.8178622   0.5223652
H    0.7462726  -4.7155491   0.7976832
H    1.6965514  -3.5622757   1.0369631
O    2.0752368   1.9628885   1.0751577
H    1.1336450   1.8360388   1.1898981
H    2.1532388   2.4496827   0.2549148
O   -0.7918235   1.2202829   1.0715078
H   -1.3800566   1.3727080   1.8108316
H   -0.8425334   0.2774664   0.9153771
O    3.3759713  -2.7769880   1.6039854
H    3.7659745  -2.3861372   2.3856404
H    4.1047622  -2.8622312   0.9896169
O    5.7086627  -0.0367838  -0.6206099
H    5.3814357   0.2373206   0.2359183
H    6.5561568   0.3998006  -0.7042704
O    4.3861350  -1.3568557   3.9711857
H    5.2468303  -1.4988874   4.3647359
H    3.7884498  -1.2994057   4.7163858
O    2.2071632   3.0898775  -1.6724096
H    2.4022423   3.9606106  -2.0182697
H    1.2630493   2.9901296  -1.7930360
O   -0.3476016  -0.4072029  -2.3194450
H   -0.4611620   0.5319697  -2.1748416
H   -0.5801597  -0.8083808  -1.4822926
O    2.5826563  -3.3337233  -1.9384708
H    2.0175969  -3.5328318  -1.1922034
H    3.4591011  -3.2575211  -1.5617893
O    5.1869594  -2.8954250  -0.6814576
H    5.4492985  -1.9779840  -0.7544747
H    5.9559357  -3.3880294  -0.9675829
O    4.5885465   0.7345366   1.8772278
H    3.7503361   1.1798717   1.7550343
H    4.4474603   0.1605923   2.6299123
O    1.9591445  -0.7885082  -0.0469766
H    2.4930841  -1.3396590   0.5248560
H    2.0750537   0.0969131   0.2971825
O    1.9745616  -1.0973316  -2.8746284
H    2.2202459  -1.9415190  -2.4513407
H    1.0767397  -0.8180064  -2.6137088
H    2.6315615  -0.4012283  -2.6849526
49
   Energy =    -935.4149206      kJ/mol
O    0.1543336   1.3698085   1.3374185
H   -0.5601000   1.8811229   0.9579540
H    0.9449438   1.7247143   0.9314276
O   -1.7470732  -3.5700827   2.6554694
H   -2.1432337  -4.2132052   3.2430931
H   -1.8673822  -3.9388005   1.7805842
O   -3.7601639   0.3575967   0.5144381
H   -4.6953141   0.3151853   0.7133015
H   -3.3307082   0.0675158   1.3189703
O    0.7795851  -2.2307790   2.4529619
H    0.1160773  -2.9069891   2.5884190
H    1.5706934  -2.7150843   2.2174894
O    2.4336167   1.9744658  -0.4065480
H    1.8161849   2.2497660  -1.0839246
H    3.1316905   2.6283146  -0.4385795
O   -2.0507242   2.6783185  -0.0535442
H   -2.6961471   1.9833290   0.0740102
H   -2.4955812   3.4745702   0.2361740
O    0.8837071  -3.8083117  -0.6603409
H    1.1987647  -3.3250565  -1.4239209
H    1.6252644  -3.8104477  -0.0554117
O    0.0745624   2.6186940  -2.0339513
H   -0.6933416   2.7342227  -1.4746411
H   -0.0649621   3.2253713  -2.7608123
O   -2.0985492  -0.6504284   2.5701016
H   -1.3217143  -0.2401435   2.9496344
H   -1.9692203  -1.5876185   2.7143234
O    3.1396270  -3.2927117   1.2233973
H    3.3314733  -2.4798762   0.7561238
H    3.9991648  -3.6491666   1.4469726
O   -1.8531746  -4.3002658  -0.1551733
H   -0.9219152  -4.2578982  -0.3715345
H   -2.1748783  -5.0663528  -0.6300089
O    3.2310622  -0.9097287  -0.3937407
H    2.8882559  -1.2223282  -1.2307692
H    3.0501944   0.0300210  -0.3966698
O    1.9523090  -2.0850847  -2.7682805
H    1.2458325  -1.4521176  -2.8951464
H    2.2633995  -2.2773975  -3.6526389
O   -0.2091459  -0.2193819  -2.8168720
H   -0.1581317   0.7053793  -2.5759044
H   -0.8804828  -0.5809962  -2.2386047
O   -1.9099756  -1.4709276  -0.8045640
H   -2.6450593  -1.0131162  -0.3972410
H   -2.0838682  -2.3974875  -0.6399449
O    0.2243518  -0.9381556   0.3946734
H    0.4488589  -1.5419165   1.1276501
H   -0.6124998  -1.1977736  -0.0348187
H    0.1953948  -0.0104206   0.6957630
49
   Energy =    -935.3532152      kJ/mol
O   -0.7507313   1.1468976  -1.1778700
H    0.0312050   0.5974904  -1.2286490
H   -0.4131277   2.0417953  -1.1457277
O    1.9445200   2.7973657   1.6440699
H    1.6300760   3.1341160   0.8052759
H    2.1599695   3.5800260   2.1508990
O    2.3191988  -1.4095685   3.0924259
H    2.6060322  -1.7128266   3.9535951
H    1.9632640  -2.1908271   2.6695824
O    1.1672387  -3.6840892   1.6474047
H    1.1645003  -4.5852917   1.9693949
H    1.4963169  -3.7508282   0.7512436
O    3.5186008  -2.0297103  -3.0129175
H    3.9959183  -1.3587682  -2.5252128
H    4.1754285  -2.4197306  -3.5893834
O    3.5904048   0.4140321   1.1499458
H    3.3603640  -0.1641288   1.8770376
H    3.1579072   1.2423856   1.3564103
O    1.7709105  -3.5000147  -1.1545727
H    0.9444975  -3.4508627  -1.6346529
H    2.4312533  -3.2109374  -1.7840430
O    0.9457877  -0.8037124  -3.7156637
H    1.7912879  -1.2425747  -3.6241182
H    0.8381432  -0.6854051  -4.6592035
O    4.6850509   0.1539884  -1.4917941
H    5.5764986   0.4991437  -1.5369604
H    4.4439778   0.2329995  -0.5690307
O    1.0162847   3.5852877  -1.0009138
H    0.9214327   4.4423973  -1.4159047
H    1.5601618   3.0839416  -1.6081213
O    0.2935176   0.6738882   2.7672130
H    0.8122614   1.4178938   2.4619067
H    0.9378591  -0.0116285   2.9425472
O   -1.3683066  -2.4492371   0.6271919
H   -0.6091590  -2.8802570   1.0193247
H   -1.2459988  -2.5594752  -0.3155380
O   -0.8548227  -2.6786608  -2.2420726
H   -1.5691433  -2.9877496  -2.7989042
H   -0.4561292  -1.9641004  -2.7383569
O    2.4013116   1.7050971  -2.6521477
H    1.8770233   0.9864975  -3.0051175
H    3.1748459   1.2788316  -2.2836458
O    1.2699458  -0.6706322  -0.3541508
H    2.0411591  -0.3482514   0.1118450
H    1.4880247  -1.5741443  -0.5820955
O   -1.3075707   0.0146601   0.9926030
H   -0.6784017   0.2622101   1.6962016
H   -1.1171281   0.4915501   0.1628482
H   -1.3200156  -0.9508413   0.8517561
49
   Energy =    -935.1929084      kJ/mol
O    2.5257309   1.5939921  -0.8612574
H    2.8591381   0.7544044  -1.1771425
H    2.9618135   1.7235067  -0.0192899
O    1.4775661   1.6835835   3.6215371
H    1.3425337   0.7703731   3.8738549
H    1.4215480   2.1701368   4.4437165
O   -1.6906473  -0.5946646   2.5138025
H   -0.7981207  -0.6569982   2.1741525
H   -1.6137861  -0.8392945   3.4358110
O   -2.7522601  -1.8096673   0.0941334
H   -2.6019194  -1.3996665   0.9456898
H   -3.7008695  -1.9278892   0.0492448
O    0.8821378  -3.6196593   2.7921805
H    0.4598739  -4.3825403   3.1865876
H    0.5273970  -3.5818239   1.9041609
O    0.9803234  -1.0858456   4.3834777
H    1.0042998  -1.8474018   3.8044193
H    1.5029402  -1.3451098   5.1420982
O   -0.2064227  -3.3037774   0.1175594
H   -1.1131734  -3.0048364   0.0520710
H    0.1430168  -3.2048983  -0.7678592
O    3.4659021  -1.1438185  -1.6057116
H    4.3025983  -1.2874816  -2.0474713
H    3.6642304  -1.2521182  -0.6757716
O    3.6804654  -3.0173159   3.3103267
H    4.2789780  -3.7546945   3.4282532
H    2.8385535  -3.4227316   3.1037507
O    3.7238327   1.8394705   1.7930913
H    3.0255197   1.9078878   2.4438827
H    4.3422790   2.5296908   2.0317780
O   -0.6950920   2.1640793   1.6698800
H    0.0379740   2.1093295   2.2826345
H   -1.2868626   1.4625154   1.9409276
O   -1.0698974  -0.2596699  -1.7278683
H   -1.6881132  -0.7417750  -1.1790194
H   -0.4454876  -0.9217348  -2.0238982
O    0.9158391  -2.2950249  -2.4143231
H    1.7850544  -1.9412526  -2.2268103
H    0.9890395  -2.6545859  -3.2981833
O    3.7099599  -1.0166611   1.2315215
H    3.8238581  -1.6257164   1.9608568
H    3.9084415  -0.1575568   1.6035376
O    0.8027594  -0.6755446   1.0067426
H    1.7489751  -0.7635917   1.1197689
H    0.5304427  -1.5038959   0.6123709
O    0.0591145   1.6651837  -0.6490765
H   -0.2278825   1.8161998   0.2712563
H    1.0308578   1.6019655  -0.7115595
H   -0.3726426   0.8775308  -1.0303563
49
   Energy =    -935.0756870      kJ/mol
O    2.6788216   1.0318487  -1.2410343
H    2.9101403   0.1304946  -1.4644256
H    3.1643385   1.2113646  -0.4361127
O    2.1024796   0.8820035   3.3354732
H    2.2983254  -0.0531638   3.3898588
H    2.0771537   1.1748727   4.2462078
O   -2.3064494  -0.5619020   2.5964122
H   -1.7646928  -1.0565348   3.2109766
H   -3.0130277  -0.2044581   3.1338434
O   -2.6853136  -2.1107523   0.1656858
H   -2.6647405  -1.5919237   0.9695794
H   -3.6115280  -2.3126097   0.0344168
O    1.0524680  -4.0431775   2.8279096
H    1.1171166  -4.9630700   3.0837798
H    0.6220629  -4.0618405   1.9733604
O   -0.4312476  -1.9364272   4.2659900
H    0.0291310  -2.6657987   3.8513577
H   -0.5376023  -2.2074165   5.1776394
O   -0.2552783  -3.7580204   0.2799755
H   -1.1212127  -3.3532368   0.2335102
H    0.0764834  -3.7177392  -0.6167757
O    3.5689255  -1.7793713  -1.8003724
H    4.2961850  -1.8826000  -2.4137962
H    3.9772341  -1.8192254  -0.9357644
O    2.9377781  -1.8319367   3.0284159
H    3.6718800  -1.9332084   2.4228668
H    2.4928925  -2.6790304   3.0094350
O    4.1258855   1.3882593   1.2825827
H    3.4795100   1.3458703   1.9870351
H    4.5877029   2.2133105   1.4304560
O   -0.2822340   1.4002766   1.7126968
H    0.4837598   1.1924681   2.2474121
H   -0.9513492   0.7799088   2.0012793
O   -0.9781415  -0.7882166  -1.7917023
H   -1.6072348  -1.2037811  -1.2022967
H   -0.3705190  -1.4892926  -2.0265184
O    0.9253350  -2.9576486  -2.3007256
H    1.7951782  -2.5933313  -2.1379468
H    0.9999077  -3.3836948  -3.1544086
O    4.9295155  -1.4015928   0.8541058
H    5.8669923  -1.5379691   0.9897156
H    4.7987120  -0.4661654   1.0081103
O    1.2901561  -1.1988868   0.5836745
H    1.7998298  -1.3537360   1.3787253
H    0.7520631  -1.9843817   0.4872125
O    0.2406342   1.0855226  -0.6984323
H    0.0548101   1.1612212   0.2565152
H    1.1999609   1.0365762  -0.8701363
H   -0.2291439   0.3261354  -1.0919106
49
   Energy =    -935.0136728      kJ/mol
O   -3.3196543  -0.2324734   1.1826839
H   -4.1764356  -0.6191293   1.3623344
H   -2.9762053  -0.7414976   0.4486618
O   -1.7665818  -1.0929682  -1.1094007
H   -1.3404058  -1.8670774  -1.4767973
H   -1.9420956  -0.5341731  -1.8662323
O   -0.4409402   4.1679640   0.6414921
H   -1.1458410   3.6148104   0.3053566
H   -0.6647288   5.0491924   0.3428178
O   -0.2330704  -3.2845724  -1.9805756
H    0.6448397  -2.9616658  -2.1827054
H   -0.2718627  -4.1473350  -2.3928705
O    1.7206659  -1.2689289   2.7070574
H    0.7980010  -1.0254985   2.7797374
H    1.8224161  -2.0052371   3.3098413
O   -0.1054772   2.8711562   3.2235897
H   -0.2750411   3.4491371   3.9672545
H   -0.2320995   3.4266283   2.4546496
O    0.6443519   0.5128097  -2.9638918
H    1.0128356   1.1368507  -2.3388767
H    1.2138767  -0.2537179  -2.9012161
O   -0.7860707   0.2017259   2.4762598
H   -0.7014542   1.1036131   2.7849518
H   -1.7163490   0.1039468   2.2740898
O   -2.1412032   2.0991613  -0.2712673
H   -2.2203900   1.8603624  -1.1946068
H   -2.7006493   1.4724749   0.1871380
O    2.2770710  -1.8951743  -2.4456879
H    2.6259107  -1.6222054  -1.5973660
H    3.0455547  -2.1778286  -2.9410571
O   -2.1418461   1.0631002  -3.0059738
H   -2.5271719   1.2604134  -3.8594624
H   -1.2051377   0.9742801  -3.1807300
O    3.1012192  -0.9024858   0.1011304
H    3.4717662  -0.0272690   0.2131208
H    2.7085909  -1.1068311   0.9496215
O    3.8748427   1.9500030   0.4451183
H    4.7307414   2.3772404   0.4726298
H    3.5859705   1.9332400   1.3573261
O    2.5590071   1.5982402   2.9503823
H    1.7290934   2.0515880   3.0972508
H    2.3364382   0.6688183   3.0002743
O    1.2223164   2.1197620  -0.6319892
H    0.7787491   2.8791351  -0.2545614
H    2.1139974   2.1675651  -0.2877927
O    0.1379989  -0.0022092   0.1535289
H    0.5327754   0.8202214  -0.1928017
H   -0.2165983   0.1263476   1.0534842
H   -0.5452917  -0.3492230  -0.4505249
49
   Energy =    -934.9974751      kJ/mol
O   -1.5168661  -1.4333922  -4.1688223
H   -0.5934855  -1.4635802  -4.4184383
H   -1.6590375  -0.5304830  -3.8852846
O   -4.1162924   0.7886898  -0.8786763
H   -4.9634167   1.1947634  -1.0612575
H   -3.5737206   1.0165384  -1.6333630
O   -2.0962323  -1.9779013   2.0525522
H   -1.9961468  -1.0355783   1.9189055
H   -2.5662877  -2.0535829   2.8827157
O    0.2694668  -3.5509082   1.3795368
H   -0.5046355  -3.0751744   1.6800268
H    0.4201926  -4.2133814   2.0535266
O    2.7512465   1.0440489  -0.0582286
H    2.6531839   0.0960889   0.0289886
H    3.5790818   1.2406163   0.3798367
O   -1.9039703   0.6889569   1.0720582
H   -1.2753757   1.3945133   0.9206968
H   -2.6671746   0.9314980   0.5480884
O    2.1068741  -1.7955418  -0.1177819
H    2.3126955  -2.3189485  -0.8920779
H    1.7117496  -2.4169681   0.4934113
O    1.3977163  -1.5155961  -4.7033101
H    1.5673906  -0.7157026  -4.2060855
H    1.7666358  -1.3422970  -5.5691721
O    0.1966035   2.4552119   0.2065736
H    0.3529551   3.3559281   0.4896211
H    1.0654775   2.0543368   0.1921380
O   -1.9062366   1.1743212  -2.7630531
H   -1.3454910   0.6923410  -2.1555083
H   -1.4079651   1.9636171  -2.9742135
O   -3.5548994  -2.0562662  -0.5621697
H   -3.1561348  -2.0917612   0.3070703
H   -3.8222472  -1.1432570  -0.6660474
O   -0.2293726  -4.2309718  -1.4149852
H   -0.0770491  -4.0872040  -0.4811867
H    0.6078474  -4.0227499  -1.8291803
O    2.2746645  -3.3625165  -2.6048960
H    2.0473252  -2.8216992  -3.3609944
H    2.9369707  -3.9694183  -2.9348536
O    1.4633062   0.6751006  -2.8657108
H    2.1416124   1.0284729  -2.2904891
H    0.8517651   0.2370500  -2.2741194
O   -0.4693484  -0.7490869  -1.0656713
H   -0.9039561  -0.3618416  -0.3060606
H    0.3212191  -1.1536154  -0.7090049
O   -2.1469375  -2.9981429  -2.3597744
H   -2.6809880  -2.5770529  -1.6600181
H   -1.8803661  -2.3512608  -3.0399720
H   -1.3723111  -3.4588277  -1.9857302
49
   Energy =    -934.9000523      kJ/mol
O   -2.7615697   2.8528413   2.9003603
H   -3.2971954   3.1232677   3.6458977
H   -2.0430896   2.3547470   3.2896412
O   -3.0763032   1.9730084   0.1806273
H   -3.2166447   2.2961912   1.0704073
H   -2.9667783   2.7638349  -0.3470554
O    1.7706838   4.5114207   1.2432662
H    2.1894674   5.3700817   1.1869384
H    0.8373804   4.7051446   1.3285133
O   -3.3211266  -0.5982063  -1.1713334
H   -4.1852541  -0.8931617  -1.4579275
H   -3.4859313   0.2366708  -0.7335311
O   -0.1596777  -1.4577153   3.2147244
H   -0.6308715  -1.6240060   2.3985289
H   -0.2872964  -2.2530852   3.7313979
O    2.2167616   2.2327376   2.9476094
H    2.1517347   3.0510710   2.4557221
H    2.9377451   2.3778831   3.5599548
O   -0.3014657   3.2468546  -2.9724202
H   -0.5413202   2.3205497  -2.9891632
H    0.0482735   3.4196441  -3.8463067
O   -0.4878885   1.4102934   3.8218313
H    0.3891837   1.7322334   3.6145868
H   -0.4206093   0.4595197   3.7360752
O   -1.0651830   4.7251967   1.3155584
H   -1.6154326   4.2017841   1.8978951
H   -1.5057154   4.6824031   0.4670590
O   -0.8918053   0.5290640  -2.4579146
H   -0.1830535  -0.0422387  -2.1627274
H   -1.6917443   0.0699091  -2.2027174
O   -2.3951906   4.3358649  -1.2993094
H   -2.8860195   5.0301450  -1.7385285
H   -1.7358457   4.0671676  -1.9387758
O   -1.0742303  -1.3997499   0.4594809
H   -1.8594236  -1.3741706  -0.0870247
H   -0.3612719  -1.5777224  -0.1535994
O    1.2249678  -1.1192984  -1.2764739
H    1.9284614  -1.6088043  -1.7023050
H    1.6307606  -0.7495899  -0.4925740
O    1.8682978  -0.2445379   1.3785247
H    1.3855988  -0.7254903   2.0504903
H    2.1025789   0.5831320   1.7979602
O    1.0523363   2.3024359  -0.5174464
H    0.7202012   2.6650366  -1.3384569
H    1.3578164   3.0642151  -0.0252822
O   -0.7437429   1.1367778   0.7402623
H   -0.0236134   1.5703662   0.2446816
H   -1.6114512   1.5217140   0.5142267
H   -0.7375957   0.1708249   0.6021221
49
   Energy =    -934.8650471      kJ/mol
O    1.7879964  -0.5472178  -3.6531962
H    1.6306461   0.3442307  -3.9636984
H    0.9253687  -0.8634223  -3.3853539
O   -1.1592994   3.0113494   1.9248246
H   -1.8955575   2.9537611   2.5334779
H   -1.5309734   3.4051063   1.1357333
O    2.9196800   4.0176917  -2.7231827
H    3.4562621   4.7692007  -2.9745093
H    2.3301133   4.3583973  -2.0507380
O   -0.7261900   1.7207106  -2.2397264
H   -0.2317848   1.5357586  -1.4414736
H   -0.0617821   1.9765701  -2.8792178
O    3.7429146  -0.6206358   2.3737040
H    3.6161223   0.3063478   2.1725166
H    4.6043313  -0.6601078   2.7887395
O    0.3188345   0.9776743   0.3979019
H   -0.2664964   1.4327804   1.0029782
H    0.0901237   0.0532787   0.4929572
O    2.8967404   1.9873607   1.3560666
H    2.6449352   2.8066692   1.7817178
H    2.0723738   1.6187038   1.0392651
O    1.4295337   4.3950383   2.2940594
H    0.5503199   4.0311418   2.3961071
H    1.5069032   5.0362881   3.0002208
O    4.0636177   1.7478580  -1.2778498
H    3.7522120   2.4996450  -1.7815303
H    3.7491414   1.9084973  -0.3883831
O   -0.9355082  -1.2277034  -2.6282043
H   -1.1100937  -0.2899960  -2.5502556
H   -1.6519188  -1.5607353  -3.1682939
O   -1.8180639   4.0399685  -0.7135075
H   -2.5118508   4.5651323  -1.1118968
H   -1.6686484   3.3285463  -1.3359259
O   -0.1064722  -1.8944869   0.0988290
H   -0.5775129  -2.6306671   0.4887145
H   -0.4396769  -1.8441731  -0.7968798
O    1.1084795   4.7367296  -0.6695493
H    1.2901707   4.7365769   0.2700461
H    0.1603350   4.6219011  -0.7302764
O    1.2989806   2.2345978  -4.3054042
H    1.8891131   2.8709540  -3.9021106
H    1.1746045   2.5555133  -5.1983741
O    2.8006611  -1.8577354  -0.0225577
H    3.1120916  -1.5161656   0.8154115
H    1.8526732  -1.9310993   0.0860148
O    3.5675649  -0.5560986  -1.9480609
H    3.2962308  -1.0834966  -1.1731966
H    2.8829965  -0.5694446  -2.6433116
H    3.7957404   0.3576355  -1.6926952
49
   Energy =    -934.6770908      kJ/mol
O    1.9046893   3.9092934  -2.0652485
H    2.5470950   4.6162777  -2.0074620
H    2.3400569   3.1566635  -1.6654303
O   -0.0542722   1.5925659   1.3356186
H   -0.0920985   1.8763900   2.2487803
H   -0.5055241   0.7486663   1.3281052
O   -3.0697440   2.5185375  -2.4686248
H   -2.3574247   2.9240465  -1.9746461
H   -3.8579831   2.9690484  -2.1660188
O    2.0960790   1.3274840  -0.5590653
H    2.6723357   0.5906661  -0.3568802
H    1.5042328   1.3816527   0.1910248
O    3.5422822   1.3837022  -4.0209684
H    4.1219134   1.5305645  -4.7681701
H    2.6914341   1.7135263  -4.3092822
O   -1.9065145   2.2187570  -5.1356792
H   -2.4082661   2.6217146  -5.8440024
H   -2.4330600   2.3725124  -4.3514851
O    0.7845252  -2.0193992  -0.6388496
H    1.7078336  -1.8644668  -0.4404840
H    0.7787217  -2.2893999  -1.5569549
O    0.7807874   2.3070630  -4.1952127
H   -0.0988583   2.4530890  -4.5427053
H    0.9566653   3.0782149  -3.6564707
O   -0.7284639   3.1855740  -1.0218786
H   -0.5589475   2.7386161  -0.1928164
H    0.1178260   3.5559260  -1.2718466
O    3.5890478  -1.1011076  -0.1719086
H    4.3816655  -1.4651712   0.2218758
H    3.7104729  -1.2248793  -1.1130716
O   -1.3438815  -0.9549807   0.8757374
H   -0.6310403  -1.4435824   0.4646692
H   -1.8159244  -1.6083565   1.3916122
O    3.4218197  -1.3319787  -2.9957973
H    2.6046025  -1.7172725  -3.3113223
H    3.4610773  -0.4741525  -3.4182240
O    0.8164842  -2.5388954  -3.5462066
H    0.1763797  -1.9988317  -4.0092927
H    0.7674909  -3.3916419  -3.9778018
O   -1.1836681  -0.7339058  -4.6042581
H   -1.3759347   0.0803309  -5.0689122
H   -1.5866895  -0.6196717  -3.7438073
O   -1.7177358   0.0103761  -1.8398607
H   -2.2633757   0.7961393  -1.8664065
H   -1.7675318  -0.2853321  -0.9310548
O    0.6610770   0.5065521  -2.4501358
H    0.6772723   1.1964616  -3.1400257
H    1.2151818   0.7556937  -1.6865377
H   -0.2523551   0.3028235  -2.1738715
49
   Energy =    -934.6696918      kJ/mol
O    1.4920341   1.7266984  -2.4727514
H    2.3806588   1.4525403  -2.2468428
H    1.1951952   1.0765511  -3.1091840
O    4.2351542   1.7391391   1.0538227
H    4.8016178   2.4668072   1.3096924
H    4.6020056   0.9795147   1.5057542
O    0.3139025   0.4115026   3.5890952
H   -0.0667399   0.7162413   4.4125616
H   -0.3692415  -0.1310314   3.1956204
O   -1.3284154  -1.5686182   2.1704207
H   -2.1279378  -1.9678607   2.5127957
H   -0.7515907  -2.3091689   1.9841167
O    0.6725348  -3.5532267   1.4901549
H    0.7484461  -4.4949306   1.6427410
H    0.7934989  -3.4529296   0.5461425
O    2.4112130  -1.5184497   2.7638547
H    1.8995361  -2.2750789   2.4782849
H    1.7747150  -0.9468265   3.1927702
O    0.9268221  -2.9089195  -1.3045765
H    1.6602835  -2.6992528  -1.8824394
H    0.1539300  -2.5993293  -1.7764272
O    0.8057304  -0.5485624  -4.2800359
H    1.6051490  -1.0002396  -4.0102788
H    0.8838872  -0.4702685  -5.2306215
O    5.1100115  -0.7195218   2.1935977
H    5.7444448  -1.0275900   2.8404668
H    4.2766770  -1.0945094   2.4778322
O    4.1772552   0.7812012  -1.8028399
H    4.9472074   1.2544961  -2.1175091
H    4.1421283   0.9763060  -0.8665966
O    1.4440783   2.3156086   1.6828087
H    2.3582146   2.0714433   1.5393188
H    1.1394991   1.7149021   2.3626870
O   -1.5320937   0.0602754  -0.2415188
H   -1.5243102  -0.5197204  -1.0026993
H   -1.4616589  -0.5288553   0.5093575
O   -1.3570177  -1.5814950  -2.6331893
H   -0.7894389  -1.1817812  -3.2919264
H   -2.1277141  -1.8679170  -3.1229247
O    3.0956471  -1.7195106  -2.9232892
H    3.4852565  -0.9903148  -2.4412838
H    3.8439502  -2.2324475  -3.2279028
O    1.8424604  -0.3786075   0.0106226
H    1.4983440  -1.1614927  -0.4189421
H    2.0863930  -0.6740980   0.8875681
O    0.1380858   1.8827794  -0.3970733
H    0.6995222   1.7877105  -1.1894979
H   -0.4811672   1.1337639  -0.3093974
H    0.6776001   1.9928908   0.4085230
49
   Energy =    -934.5736109      kJ/mol
O    0.0326947   1.6081311   0.4344909
H    0.4520682   2.1453514   1.1063328
H    0.6625585   0.9093962   0.2587286
O   -0.6012662   2.2300259   4.6381275
H   -0.0257837   2.6546934   4.0022591
H   -0.7455562   2.8942688   5.3117840
O   -2.4932992  -1.7712726   4.6699506
H   -1.5928371  -1.5261370   4.8819120
H   -2.8840099  -2.0004424   5.5129676
O   -3.0046086  -3.2503621   2.1595697
H   -2.8369540  -2.7630322   2.9659522
H   -3.8880735  -3.6010301   2.2708037
O    2.8637964  -1.3404532   4.1295431
H    2.8468018  -1.9495670   3.3916116
H    3.4208872  -1.7675465   4.7799987
O    0.1349446  -0.5821649   4.9149670
H    1.0712420  -0.7549061   4.8182263
H    0.0666749   0.3723841   4.9201378
O    0.0399799  -4.0417117   1.2214501
H   -0.3392560  -3.2553653   1.6134842
H   -0.5472922  -4.7490525   1.4872163
O    1.6040746  -0.7455468   0.0392739
H    1.1099909  -1.2919790  -0.5715816
H    2.2179796  -1.3487677   0.4577193
O    2.7551856  -2.9976448   1.7205182
H    3.4386781  -3.6186805   1.4695122
H    1.9373120  -3.4795898   1.5994270
O    1.2386185   3.1584711   2.5936514
H    1.5464344   4.0439728   2.4013307
H    2.0339148   2.6679574   2.8004155
O   -2.7928047   0.8474530   3.2914492
H   -2.7894188  -0.0026916   3.7308739
H   -2.1376612   1.3628090   3.7616049
O   -2.6617295  -1.4894607  -0.1349903
H   -2.7820040  -2.0888496   0.6012965
H   -1.9113314  -1.8433714  -0.6119611
O   -0.2057986  -2.6437728  -1.3577423
H   -0.1048688  -3.3091594  -0.6773563
H   -0.1797588  -3.1347487  -2.1787879
O    3.3771315   1.4024301   3.2125343
H    3.2927669   0.4956651   3.5066620
H    4.3205017   1.5626745   3.1975077
O   -0.4254419  -1.2960399   2.1382994
H   -0.1692078  -0.9824991   3.0054140
H    0.2830171  -1.0110927   1.5614613
O   -2.2354524   0.7396973   0.8751489
H   -1.3314898   1.0658591   0.7058688
H   -2.3694849  -0.1479659   0.4926898
H   -2.4433546   0.7500526   1.8284878
49
   Energy =    -934.4685785      kJ/mol
O    0.8702648   3.8512184  -0.6735726
H    1.6783257   3.7150466  -1.1678863
H    0.3006946   3.1306269  -0.9422526
O    5.6319664   3.0876620  -0.2109865
H    6.5384725   3.3930661  -0.2397310
H    5.7017247   2.1417586  -0.0835043
O    4.0586779  -0.6108537   3.0214119
H    4.7398536  -1.0073912   3.5641909
H    3.6662938  -1.3475068   2.5531938
O    1.5501843   0.4214432   4.3329924
H    2.4269644   0.2436579   3.9931391
H    1.6657832   0.4674912   5.2818695
O    3.7015878  -1.6040314  -1.2090145
H    4.0543438  -2.3095100  -1.7509687
H    3.3213766  -2.0502123  -0.4525667
O    5.3572866   0.3198367   0.3921457
H    5.0131997   0.0985210   1.2572901
H    4.9206818  -0.2897707  -0.2025024
O    0.2840015  -1.1821446   2.2051432
H    0.5078284  -0.7893575   3.0486307
H   -0.5011402  -0.7131725   1.9232408
O   -0.6912768   1.4268896  -1.4484341
H   -1.2247167   1.3927910  -2.2422417
H    0.1436128   1.0349537  -1.7037708
O    2.6273500  -2.6120598   1.3400448
H    2.5577966  -3.5471249   1.5315308
H    1.7688911  -2.2561648   1.5686018
O    3.3783755   3.2508658  -2.0451026
H    3.6277682   3.7480762  -2.8238429
H    4.1539452   3.2777669  -1.4850856
O    3.7383526   2.9066908   2.1119825
H    4.4201503   3.1372865   1.4812459
H    3.4202424   2.0528096   1.8195033
O   -0.1672517   2.4483367   3.0940728
H   -0.7206540   1.9303783   2.5098501
H    0.3783454   1.8024429   3.5423989
O   -1.6908196   0.7787920   1.2219315
H   -1.4328810   1.0006888   0.3274592
H   -2.6475192   0.7976939   1.2071020
O    2.0325228   0.6649528  -1.9307232
H    2.6240892  -0.0850580  -1.8725491
H    2.6095540   1.4146145  -2.0752695
O    1.9621481   0.9796786   1.0009055
H    1.4111009   0.2713478   1.3332693
H    1.9814225   0.8440007   0.0537671
O    1.4272673   3.8107689   1.7434382
H    1.1925202   3.8200175   0.7963406
H    0.7967840   3.2740022   2.2597307
H    2.3448041   3.5072569   1.8783171
49
   Energy =    -934.4223543      kJ/mol
O   -3.7016121   0.9074110  -3.2794926
H   -4.1206835   1.1154649  -4.1143243
H   -3.2540945   1.7151315  -3.0281624
O   -2.4570808   3.1387661  -1.9737445
H   -2.9993745   3.8557580  -1.6455807
H   -1.6023723   3.5385184  -2.1335031
O   -5.3656020   0.6740768   2.0956033
H   -5.4013645   0.9350603   1.1755707
H   -6.2735733   0.7229824   2.3940119
O    0.2726718   3.9543494  -2.2958642
H    0.4749199   3.0192873  -2.2712507
H    0.9175749   4.3231947  -2.8991092
O   -1.4665237  -0.9533934  -2.7946730
H   -2.1689955  -0.4095976  -3.1505814
H   -1.2637121  -1.5721176  -3.4960281
O   -3.5634320  -1.6704670   2.1842737
H   -4.2538345  -1.0143319   2.2774532
H   -3.8938078  -2.4346140   2.6562720
O   -2.6499827   5.2103944   1.5430823
H   -2.4644872   5.9569662   2.1123565
H   -1.7877546   4.8945141   1.2735760
O   -3.1593726  -0.6015323  -0.4620417
H   -2.5989098  -1.0563707  -1.0904162
H   -3.1776442  -1.1764972   0.3027673
O   -5.1297499   1.8230522  -0.5203505
H   -4.9978247   2.7549398  -0.6936494
H   -4.8441307   1.3872676  -1.3230738
O   -0.2466984   3.9688847   0.6295068
H    0.0378691   4.0974807  -0.2751122
H    0.1561054   3.1414461   0.8920819
O   -4.4336920   4.7077440  -0.6681946
H   -5.0053839   5.4424876  -0.8899410
H   -3.9361426   5.0118025   0.0906494
O    0.4187720   1.1428814  -1.8427299
H    0.5760690   0.9976547  -0.9099823
H   -0.1015057   0.3884141  -2.1183045
O    0.8584966   1.2312646   1.0510943
H    1.7141082   1.0402367   1.4348759
H    0.2351214   0.7759336   1.6167162
O   -1.2234468   0.1233258   2.6731493
H   -1.7582117   0.9113151   2.7677571
H   -1.8578461  -0.5895041   2.6006075
O   -3.0111228   2.4054764   2.2019554
H   -3.9109604   2.0875871   2.2732992
H   -3.0965605   3.3573096   2.1513073
O   -2.1073971   1.5868361   0.0087759
H   -2.2276098   2.2029240  -0.7383320
H   -2.4722157   1.9561265   0.8350432
H   -2.4912237   0.7115828  -0.1881870
49
   Energy =    -934.2885368      kJ/mol
O    2.6436457   2.7903257  -1.2009044
H    3.5836025   2.9588907  -1.2635007
H    2.5821991   1.9108032  -0.8287274
O    0.2316055   2.5072862  -2.7744505
H   -0.2161589   3.3412409  -2.9154393
H    1.1047691   2.7527430  -2.4691841
O   -0.8233755  -2.4156209   0.7020560
H   -1.0062855  -3.3121220   0.9825574
H   -0.2176759  -2.5132213  -0.0324189
O   -1.3936990   4.8510543  -2.9563264
H   -1.4042331   5.3106116  -2.1169532
H   -1.5869782   5.5292621  -3.6032642
O    0.8014547   3.9568690   0.8097056
H    1.4436511   3.7173675   0.1418179
H    0.2271388   4.5869072   0.3748902
O    0.4817393  -0.3103440   2.3584147
H   -0.1014455  -0.9869412   2.0149574
H   -0.0815223   0.4543407   2.4760799
O   -3.4209843  -0.0737690  -2.8164981
H   -4.2157487  -0.2373745  -3.3238777
H   -3.4338366   0.8682230  -2.6481620
O    1.8051127   0.2404486  -0.1420840
H    1.7162344  -0.5766508  -0.6322885
H    1.5598566   0.0102605   0.7538591
O    0.9945595  -2.1658892  -1.5821734
H    0.4943059  -1.6217800  -2.1900737
H    1.4598643  -2.7861728  -2.1430575
O   -2.9312196   2.5638249  -1.8669603
H   -3.0390632   2.8148010  -0.9497733
H   -2.5642515   3.3416605  -2.2866716
O   -0.5040321  -0.2804953  -3.0966538
H   -0.2369728   0.6238478  -3.2600368
H   -1.4598104  -0.2597022  -3.1403213
O   -1.4617053   5.6386170  -0.1756469
H   -1.6158209   6.4757825   0.2616786
H   -2.0530160   5.0269264   0.2625739
O   -3.0241131   3.4307459   0.9378143
H   -3.8730527   3.3222185   1.3660370
H   -2.4067113   2.9771808   1.5113515
O   -0.8043490   2.3768325   2.5775620
H   -0.1799300   2.8906493   2.0657570
H   -0.6553068   2.6506697   3.4823553
O   -2.3076567  -0.1032668  -0.1252064
H   -2.7681525  -0.2485443  -0.9514565
H   -1.9501662  -0.9609202   0.1038838
O   -0.3974425   1.4409446  -0.5283391
H   -0.3520044   1.8791521  -1.3990258
H   -1.1766649   0.8569385  -0.4656101
H    0.4260702   0.9555651  -0.3323312
49
   Energy =    -934.2685884      kJ/mol
O    1.9341641   0.6276071  -1.5524287
H    2.2852131  -0.2480590  -1.7131298
H    2.4625754   0.9689630  -0.8312430
O    1.4854826   1.9303473   2.9033108
H    1.4059372   1.1343388   3.4285673
H    1.4950142   2.6406342   3.5446009
O   -1.7389904  -0.8948796   3.0665535
H   -0.8239108  -0.9941070   3.3285357
H   -2.2111521  -0.7666764   3.8890367
O   -2.7540426  -2.5811773   0.9171445
H   -2.5005657  -2.0238726   1.6526798
H   -3.6852115  -2.7527151   1.0562510
O    1.4910228  -4.6353786   2.8859201
H    1.4900212  -5.5739493   3.0728300
H    0.8976495  -4.5387061   2.1413304
O    1.0502868  -0.6009508   4.3015189
H    1.7198839  -1.2303852   4.0344922
H    1.0454725  -0.6472701   5.2573863
O   -0.2671046  -4.1292817   0.6554535
H   -1.1688721  -3.8173485   0.7286953
H   -0.0790779  -4.1006223  -0.2824568
O    2.9849477  -2.1567813  -1.8067091
H    3.7715648  -2.3648045  -2.3105058
H    3.2965741  -2.0529721  -0.9078410
O    3.2041509  -2.4748067   3.5285901
H    3.9240049  -2.7711950   4.0852007
H    2.7076916  -3.2698131   3.3353433
O    3.4313554   1.5447508   0.7805110
H    2.8245308   1.7854248   1.4802903
H    4.0480719   2.2752066   0.7363917
O   -0.9978379   1.4255615   1.3388639
H   -0.1974626   1.6952598   1.7888789
H   -1.3145416   0.6756346   1.8420137
O   -1.6302294  -1.5042107  -1.5463124
H   -2.0610468  -1.8652248  -0.7717697
H   -0.9914052  -2.1709257  -1.7977999
O    0.4153654  -3.4981720  -2.1353673
H    1.2797996  -3.0898966  -2.0915952
H    0.4315993  -4.0073437  -2.9455104
O    3.6315454  -1.3588300   0.8684970
H    3.6448234  -1.7044992   1.7607905
H    3.7240681  -0.4124821   0.9767394
O    0.6491028  -1.2860413   0.9597872
H    1.6045220  -1.3104585   0.9105019
H    0.3807007  -2.1994043   0.8619121
O   -0.4769320   0.6176036  -0.9589102
H   -0.9045618  -0.2373338  -1.1548704
H   -0.6460198   0.8959807  -0.0390726
H    0.4794804   0.5876844  -1.1501320
49
   Energy =    -934.1125292      kJ/mol
O   -0.8912316   1.2208524   0.2751083
H   -1.3294759   2.0385274   0.0401600
H   -1.2976742   0.5611791  -0.2865739
O    4.0215440  -5.1734409  -1.1811710
H    4.6936335  -5.7480648  -1.5471688
H    3.9008730  -5.4863991  -0.2848748
O    5.2119896  -1.3690022   1.4777208
H    4.7611296  -0.5814796   1.7816692
H    6.1325922  -1.2145338   1.6886273
O    3.3837232   0.6461103   2.5345663
H    3.5990077   1.4748793   2.9619372
H    2.8232331   0.1910709   3.1627711
O    1.6439283  -1.0255190   4.1267770
H    1.4589008  -1.0415312   5.0655846
H    0.7949851  -0.8578916   3.7180622
O    3.0891698  -3.0871377   2.6112729
H    2.6097989  -2.5028891   3.1983916
H    3.8428244  -2.5722282   2.3236548
O   -0.7993319  -0.4663610   2.7580725
H   -0.8601759   0.2007034   2.0745710
H   -1.1478136  -1.2591831   2.3508319
O   -1.9522042  -1.1290312  -1.1530408
H   -1.9998420  -1.7330972  -0.4123073
H   -2.8201512  -1.1724414  -1.5538335
O    3.3323654  -5.7432224   1.5099796
H    3.4809826  -6.4266813   2.1631627
H    3.2583122  -4.9366600   2.0197094
O    1.2551097  -4.6493163  -1.8930384
H    0.7832423  -5.4525546  -2.1121287
H    2.1686534  -4.9226355  -1.8118856
O    4.2692069  -2.2953797  -1.0945508
H    4.6460435  -2.0581220  -0.2474650
H    4.2510524  -3.2521936  -1.0891890
O    1.9479406   0.7918557   0.0031718
H    2.3416723   0.7457163   0.8742044
H    1.0203328   0.9597578   0.1681079
O   -1.6624191  -2.8576347   1.1622857
H   -1.9872277  -3.6798300   1.5288174
H   -0.7374135  -3.0244054   0.9822763
O    0.4265327  -1.9813052  -2.6607500
H    0.5768055  -2.9067714  -2.4689649
H   -0.3697224  -1.7625765  -2.1770281
O    1.1163829  -2.8866247   0.4405308
H    1.8091022  -3.0008072   1.0908796
H    1.2801156  -3.5721682  -0.2068276
O    2.4334419  -0.8166102  -1.7752204
H    3.1361315  -1.4371712  -1.5044492
H    1.6394822  -1.2927472  -2.0836148
H    2.2159647  -0.1922572  -1.0575349
49
   Energy =    -933.9898063      kJ/mol
O    1.3886304   2.0654173   0.6774760
H    2.2865664   2.1226624   1.0034899
H    1.4795467   2.0589464  -0.2751749
O    3.3646034   0.6969443   4.4315061
H    3.5890659   1.2303020   3.6692742
H    3.4146059   1.3025446   5.1708297
O    2.0213651  -3.4780424   3.3319270
H    1.8757740  -3.7499515   2.4259910
H    1.7028857  -4.2122971   3.8566099
O    1.6720155  -4.0918051   0.4932396
H    1.5028034  -4.9737286   0.1624385
H    2.2932672  -3.7169358  -0.1307561
O    5.8426434  -1.2269037  -1.2632681
H    6.1447322  -1.1521620  -0.3582779
H    6.6262241  -1.4646391  -1.7585807
O    4.4837515  -1.8384134   3.3730147
H    3.8400914  -2.5266796   3.5398756
H    4.1981021  -1.1058483   3.9185457
O    3.2089476  -2.4640768  -1.3111430
H    2.6567965  -1.9496044  -1.8996144
H    4.0942656  -2.1343145  -1.4638521
O    1.7809125   1.8487464  -2.2493841
H    2.7279813   1.7568685  -2.1470593
H    1.6749407   2.5938010  -2.8405819
O    6.4643401  -0.7144941   1.5491834
H    7.3492770  -0.8350022   1.8930089
H    5.9016705  -1.1810200   2.1669275
O    4.2364684   1.6751844   1.6595742
H    3.9076108   0.8045857   1.4365008
H    5.1788689   1.5534749   1.7732379
O    0.9373676  -0.7790711   3.7322261
H    1.6992980  -0.2859196   4.0357305
H    1.2511504  -1.6796207   3.6522137
O   -0.0958120  -1.7584286  -0.1249876
H    0.3861982  -2.5556431   0.0940249
H    0.2267910  -1.5139736  -0.9921787
O    1.1065181  -0.9546574  -2.6504492
H    0.6862089  -1.0910590  -3.4993225
H    1.2578626  -0.0107017  -2.6069300
O    4.5035100   1.4273044  -1.5257606
H    4.5373757   1.7073220  -0.6112692
H    4.9703724   0.5919960  -1.5380301
O    2.9101831  -0.8042092   1.0945439
H    3.3596447  -1.2930010   1.7836870
H    3.0205558  -1.3403455   0.3095427
O    0.1674581   0.0711870   1.5237754
H    0.6949291   0.8193327   1.1857843
H    0.1066364  -0.6459953   0.8648855
H    0.5200267  -0.2562679   2.3726890
49
   Energy =    -933.9135200      kJ/mol
O    1.0653963   0.7317583  -4.9820195
H    1.8571817   1.2688122  -5.0043840
H    1.3855665  -0.1690558  -5.0253360
O    3.2192802   3.6985122  -2.2606546
H    3.4723689   4.6143988  -2.3744489
H    3.3923610   3.2946827  -3.1108405
O    1.1725423   1.6829521   1.1384945
H    0.8535356   2.0577135   1.9592502
H    0.8424123   0.7846985   1.1409390
O    0.3272776  -1.1116095   0.9203795
H   -0.1236288  -1.6718797   1.5517526
H    1.1276316  -1.5897898   0.7044435
O    0.9236222  -4.4443012  -0.8596441
H    1.2127828  -5.3115877  -0.5767105
H    1.6471303  -3.8627436  -0.6268822
O    3.8250808   1.6813146  -0.1873607
H    3.1013681   1.7719508   0.4322168
H    3.7654942   2.4596817  -0.7409359
O    2.7418306  -2.2893937  -0.2590000
H    3.6822513  -2.2488659  -0.0863222
H    2.5856742  -1.5955674  -0.8993683
O    2.0966489  -2.0266814  -4.8625261
H    1.4209909  -2.4740594  -4.3534186
H    2.1603471  -2.5321896  -5.6726219
O    5.3643118  -0.6467895  -1.1323052
H    6.2897876  -0.6132873  -0.8910099
H    4.9916245   0.1542243  -0.7644296
O    3.6555881   2.2035037  -4.7360387
H    4.0686603   1.3669813  -4.5228415
H    4.1389975   2.5221295  -5.4980387
O    0.5292334   2.8960036  -1.4466927
H    0.6834123   2.5509711  -0.5674698
H    1.3787682   3.2406321  -1.7212341
O   -0.9509059  -0.9327867  -1.7475753
H   -0.6664844  -1.7151991  -2.2195779
H   -0.5372386  -1.0079552  -0.8878775
O   -0.0200290  -3.2682770  -3.2798957
H    0.2789151  -3.8002295  -2.5426642
H   -0.7382643  -3.7715897  -3.6628651
O    4.3991522  -0.4352499  -3.9510291
H    4.8334513  -0.6943615  -3.1385657
H    3.8916875  -1.2050235  -4.2075042
O    2.1331144   0.0419723  -1.9827949
H    2.7208180  -0.0711167  -2.7295656
H    2.5935432   0.6507967  -1.4055693
O   -0.3444851   1.1326501  -2.9674345
H    0.2423300   0.9653958  -3.7289197
H   -0.5458975   0.3074799  -2.4871087
H    0.0320122   1.8070870  -2.3711374
49
   Energy =    -933.7940001      kJ/mol
O    2.3126488   0.9493843  -1.7312621
H    2.8030009   1.4521324  -1.0811464
H    2.7142730   0.0808834  -1.7152817
O    1.6978358   3.2336660   2.3106347
H    1.7213565   4.0223473   2.8521877
H    1.5142804   2.5250736   2.9271211
O   -2.1642920   0.7583526   2.7264242
H   -2.2702930  -0.1128518   2.3448250
H   -3.0534824   1.0309498   2.9519958
O   -2.2490747  -1.9180114   1.5275348
H   -2.9816161  -2.5230343   1.6423456
H   -1.4720684  -2.4440949   1.7155471
O    3.2192699  -1.1025341   3.7817055
H    2.8698727  -1.9888595   3.8722600
H    2.4819706  -0.5312740   3.9959550
O    0.8087105   0.7838451   3.6728679
H   -0.1161445   0.8130067   3.9170891
H    0.8143733   0.3849078   2.8030011
O    0.2999769  -3.2221232   1.6661922
H    0.9379302  -3.5561708   2.2964930
H    0.6301690  -3.5103123   0.8154446
O    3.5094435  -1.7740595  -1.3775923
H    4.2999452  -2.0267922  -1.8541262
H    3.8299232  -1.4536242  -0.5347013
O    2.2114436  -3.9389135   3.7806956
H    2.9904866  -4.4834354   3.6691645
H    1.8238977  -4.2404928   4.6021026
O    3.7151304   2.3553705   0.4094563
H    3.0900385   2.7400326   1.0235788
H    4.3475300   3.0539075   0.2422198
O   -0.6932223   2.3294713   0.7544129
H    0.0538568   2.6870826   1.2338274
H   -1.1925498   1.8477402   1.4135475
O   -1.1301085  -1.3450231  -1.1834410
H   -0.4466635  -2.0132637  -1.2304386
H   -1.5821782  -1.5222222  -0.3587685
O    1.0520330  -3.3278656  -1.1526943
H    1.8721623  -2.8557480  -1.2953272
H    1.0479654  -4.0094560  -1.8244601
O    4.0795335  -0.4666028   1.0834211
H    4.1335019   0.4868198   1.0207787
H    3.9554887  -0.6387824   2.0165975
O    1.0939547  -0.4519170   1.0285748
H    0.8524286  -1.3580484   1.2194737
H    2.0504591  -0.4600679   0.9988427
O   -0.1143908   0.9326564  -1.2017501
H   -0.3228267   1.4512221  -0.4018565
H    0.8464854   0.9120808  -1.3705083
H   -0.4839551   0.0312587  -1.1461629
49
   Energy =    -933.7433790      kJ/mol
O    0.5190590   2.0690692   3.0566940
H    0.0514615   1.6788762   2.3184845
H    0.8373764   2.9074474   2.7225572
O    3.9351822   1.4768478  -3.8206751
H    4.0873241   1.9833599  -4.6182650
H    2.9825474   1.4450645  -3.7350716
O    1.2555842  -1.3244749   0.3504500
H    0.5968892  -0.6361135   0.4406199
H    1.1369010  -1.6545324  -0.5399587
O    1.1622769   1.0987241  -3.1282409
H    1.0634697   0.1868506  -2.8551566
H    1.0065978   1.6056424  -2.3315922
O    5.2795715  -0.9140381   2.3580489
H    6.0818094  -1.4294188   2.4395867
H    5.0761828  -0.9336114   1.4231151
O    4.1250714   2.0865851  -0.8924035
H    4.2083913   2.0647162  -1.8455198
H    4.1486271   1.1669482  -0.6286529
O    2.4214727  -1.5740897   2.9830472
H    3.3581831  -1.6215828   2.7928651
H    2.0001019  -1.6208584   2.1250784
O    4.0894272  -0.8048617  -0.2394843
H    4.2051468  -1.1097063  -1.1392232
H    3.1581456  -0.9337495  -0.0607279
O    4.1775413  -1.3618067  -3.1196199
H    4.2115524  -0.4805438  -3.4911978
H    4.8242110  -1.8582877  -3.6207947
O    1.6282909   4.4723041   1.8458210
H    2.5808817   4.3883016   1.8088676
H    1.4782452   5.3685190   2.1460485
O    1.2653000   2.7617048  -0.6112942
H    2.1889291   2.5203261  -0.6783526
H    1.2501385   3.4771724   0.0241013
O    4.5238404   1.6757221   3.4342275
H    4.9578709   0.9213824   3.0361818
H    4.5669908   2.3579463   2.7644817
O    1.3548478  -1.8489100  -2.5116601
H    2.2521669  -1.8501621  -2.8443282
H    0.8978531  -2.4926430  -3.0525991
O   -0.6083403   0.9256568   0.5792678
H   -1.4992845   1.0309100   0.2461140
H   -0.0901293   1.5576708   0.0814054
O    4.4441062   3.7705282   1.3982058
H    4.4371972   3.2855477   0.5732225
H    5.1677021   4.3900011   1.3059364
O    2.3238310   0.6939391   3.9987480
H    3.1846238   1.1225518   3.8328793
H    1.5873867   1.2310125   3.6503406
H    2.3035779  -0.2123016   3.6374958
49
   Energy =    -933.6576741      kJ/mol
O    1.1105292   4.1445918   0.2240681
H    0.8805126   4.8833256   0.7872874
H    0.4472217   4.1535448  -0.4657103
O   -1.8853913   1.1443720  -1.2223213
H   -1.8427826   0.4589321  -1.8888105
H   -2.7844346   1.1062752  -0.8965593
O    0.1119013   3.7562538  -4.8208921
H    1.0292025   4.0262087  -4.8600588
H   -0.3051284   4.2184114  -5.5477675
O    0.6669082   1.1923517   0.1177566
H    0.7644920   2.1081103   0.3779776
H   -0.2307718   1.1301879  -0.2080616
O    5.5435675   1.8506809  -1.7571599
H    6.3770999   2.2169741  -1.4623645
H    4.9027931   2.5385234  -1.5779055
O    2.9612809   4.2302562  -4.5611865
H    3.5263598   4.7840429  -5.0995707
H    3.3482004   3.3574335  -4.6269513
O    1.0254984  -1.7104049  -2.2108948
H    1.7571056  -1.6714247  -2.8265918
H    1.4379868  -1.6969319  -1.3474580
O    3.1705101   3.5185210  -1.7265935
H    2.5545210   3.9427219  -1.1295488
H    3.0453139   3.9703600  -2.5608708
O   -0.5498967   3.6258857  -1.9863434
H   -1.0883417   2.8405352  -1.8906727
H   -0.4189799   3.7131179  -2.9303257
O    2.3204968  -1.1629655   0.4088263
H    1.7557327  -0.4038698   0.5525846
H    2.3019985  -1.6362916   1.2403739
O   -1.4005006  -0.7759114  -3.3105965
H   -1.8906117  -1.4465709  -3.7858419
H   -0.6539825  -1.2440884  -2.9372706
O    4.5719106  -0.8811200  -1.4486226
H    4.9285868   0.0054596  -1.3975358
H    3.9359351  -0.9250387  -0.7348597
O    3.3856609  -1.3562150  -4.0098861
H    3.8940337  -1.2926548  -3.2015740
H    3.7990470  -2.0683428  -4.4975716
O    4.0422345   1.6075637  -4.3302938
H    4.6815842   1.5776353  -3.6188253
H    3.7481116   0.7019649  -4.4263860
O    0.7720044   1.0428832  -4.0864653
H   -0.0066736   0.4956603  -3.9861718
H    0.4408379   1.8684782  -4.4394143
O    2.0697431   1.2534873  -1.9959670
H    1.4933256   1.1611118  -1.2140493
H    1.5671652   1.1309374  -2.8233621
H    2.5404798   2.1082161  -1.9903944
49
   Energy =    -933.6116656      kJ/mol
O   -0.1561016   1.8597729  -3.4038929
H    0.5743330   1.2790034  -3.6160799
H    0.1715176   2.4055907  -2.6893301
O   -1.7480190   3.7908685   0.5909726
H   -1.6239620   3.2226909   1.3509959
H   -2.0605855   4.6174735   0.9582292
O   -3.6459166  -0.0374728   1.4286509
H   -2.9697658   0.4275014   1.9210636
H   -4.4123870  -0.0227187   2.0015005
O   -2.2079795  -2.4065128   0.4129991
H   -2.7069045  -1.6710609   0.7680140
H   -2.7055065  -3.1814747   0.6732918
O    1.6131719  -0.1509455   2.3023991
H    2.1206448  -0.6161803   2.9671390
H    1.3827582  -0.8240045   1.6622801
O   -1.2819804   1.4513006   2.3441663
H   -0.9375304   1.1131706   1.5178046
H   -0.6318106   1.1944841   2.9977532
O    0.7207455  -1.9888222   0.2230470
H    0.9319867  -2.2502537  -0.6729898
H   -0.1819701  -2.2796541   0.3510024
O    2.0753011   0.0022641  -3.8352740
H    2.5630218   0.0974529  -4.6531485
H    2.6967573   0.2592670  -3.1543973
O    2.6914524   2.1014429   0.8048736
H    3.2720337   2.6169663   1.3643486
H    2.3872315   1.3891868   1.3670055
O    0.6753432   3.1790691  -1.0058924
H   -0.0403136   3.5429502  -0.4850496
H    1.3770092   3.0241557  -0.3738181
O   -3.4649868   1.8419219  -0.8978804
H   -3.6016079   1.2131630  -0.1894680
H   -2.9463486   2.5413355  -0.5007831
O   -1.9098396  -1.7049022  -2.4121446
H   -1.0120811  -1.9846546  -2.5899634
H   -2.0653955  -1.9619496  -1.5035301
O    0.9076534  -2.4252488  -2.7116950
H    1.3340053  -1.6889585  -3.1498182
H    1.1977636  -3.1953533  -3.2001891
O    3.6800461   0.6867023  -1.5971001
H    4.6332882   0.6239091  -1.5401994
H    3.4244089   1.1697056  -0.8114738
O   -0.5817631   0.5759700  -0.3285702
H   -0.0089398   1.2824475  -0.6262517
H   -0.0129514  -0.1925519  -0.2876004
O   -2.2610462   0.7267328  -2.7680740
H   -2.1160748  -0.2232115  -2.5984429
H   -2.6990251   1.1592649  -2.0109240
H   -1.4267973   1.1768821  -2.9995475
49
   Energy =    -933.5974616      kJ/mol
O    0.2996113   1.2933386   4.2832777
H   -0.0450689   0.9241856   3.4703983
H    0.3120526   2.2380756   4.1310658
O    3.5514916   2.9263347  -2.5043378
H    3.7753197   3.4524907  -3.2717438
H    3.9988562   2.0924161  -2.6468017
O    1.9396822  -1.1787513   0.9576822
H    1.8628932  -1.3742485   0.0240144
H    1.1207489  -0.7351675   1.1777568
O    0.9476432   1.6079409  -1.8824056
H    0.6223988   2.0685388  -1.1091547
H    1.6871749   2.1360526  -2.1824758
O    5.7059367   0.1805402   3.0672378
H    5.4626062   0.2695016   2.1459737
H    6.6346303  -0.0497478   3.0486162
O    3.4295276   3.1699260   0.4678243
H    3.7548309   2.2753030   0.5662050
H    3.5170825   3.3552865  -0.4669628
O    3.2434433  -1.4705008   3.5221112
H    2.8184646  -1.5067386   2.6654134
H    4.1352899  -1.1781820   3.3349998
O    4.3937699   0.3744686   0.5359648
H    3.5694693  -0.0914301   0.6749546
H    4.5851804   0.2507193  -0.3934971
O    4.5366735   0.1519518  -2.4221518
H    5.1692454  -0.3260057  -2.9581188
H    3.7378007  -0.3728767  -2.4691471
O    0.5041775   4.1179915   3.6096194
H    0.1107497   4.8366403   4.1041997
H    1.4324455   4.3443510   3.5554777
O    0.5217469   2.9094780   0.8334361
H    1.4731693   2.9707021   0.7503796
H    0.3129501   3.4459031   1.5979642
O    4.2317694   2.1371728   4.6252463
H    4.8600583   1.6526631   4.0901250
H    4.0165567   2.9091203   4.1021481
O    1.9014295  -1.0909919  -2.0273557
H    1.3857179  -1.6277835  -2.6288102
H    1.4675048  -0.2380570  -2.0352655
O   -0.4907264   0.3211387   1.6196788
H   -1.3812146   0.1643243   1.3061644
H   -0.2522364   1.1705291   1.2488559
O    3.3680749   4.4316937   3.0335331
H    3.8516083   5.2572705   3.0552058
H    3.4569071   4.1255956   2.1311673
O    2.4895284   0.4118283   4.9604885
H    3.1618269   1.1157493   4.8919648
H    1.6044298   0.7419069   4.7158782
H    2.7368306  -0.3676386   4.4280802
49
   Energy =    -933.5614679      kJ/mol
O    2.1112370   1.8493170  -2.2194245
H    2.6921357   2.4158527  -2.7268152
H    2.5981770   1.6642668  -1.4166187
O    0.9234231   2.7487177   2.0255687
H    0.4780958   2.2271736   2.6930465
H    0.9744322   3.6269719   2.4022900
O   -2.8707271   0.7798256  -0.4340527
H   -2.1380919   1.3759623  -0.5880594
H   -3.6502386   1.3152789  -0.5806914
O    2.7296284   1.0630635   0.5777699
H    3.3847165   0.6054031   1.1043226
H    2.2924034   1.6488965   1.1954148
O    1.9782192  -3.4608587  -1.9310272
H    2.3512943  -3.9136330  -2.6871103
H    1.7617095  -2.5876939  -2.2574597
O   -1.7788528  -1.4238790  -2.0376742
H   -1.5829942  -2.1193693  -1.4101522
H   -2.2571392  -0.7696292  -1.5287040
O    1.7514030  -0.9505576   3.3073228
H    2.6689313  -0.9331871   3.0358611
H    1.4260626  -1.7958530   2.9983238
O    0.9719946  -0.8091304  -2.3747018
H    1.2032010   0.0975927  -2.5753210
H    0.0187096  -0.8365770  -2.4543613
O   -0.3246266   2.0651621  -0.5470472
H    0.3989245   2.1727962  -1.1640884
H    0.0243492   2.3761246   0.2880393
O    4.4192709  -0.7614416   1.9916119
H    4.2030726  -1.5616773   1.5133520
H    5.3178152  -0.8970261   2.2917556
O   -0.3694944   0.8472724   3.7861313
H    0.3662279   0.2356201   3.8072398
H   -0.7174301   0.8344273   4.6775498
O    3.2650059  -3.0481127   0.7140596
H    2.9939129  -3.2120492  -0.1889823
H    2.5105253  -3.3089837   1.2418441
O    0.7576251  -3.4595250   2.2383859
H    0.1654638  -3.5007222   1.4877202
H    0.4824062  -4.1833462   2.8006925
O   -0.5465572  -3.6795316  -0.4354734
H    0.2400708  -3.7397522  -0.9771756
H   -1.0450250  -4.4682498  -0.6483224
O   -1.0916385  -0.6439567   1.3581876
H   -1.7507740  -0.1504449   0.8705015
H   -0.9883789  -0.1607790   2.1777777
O    1.0654797  -0.7933806   0.1553912
H    0.2104040  -0.6982566   0.6158069
H    0.9468733  -0.8088490  -0.8130503
H    1.6926219  -0.0959756   0.4246577
49
   Energy =    -933.4217168      kJ/mol
O    4.8682939  -0.3584839  -1.6142168
H    4.5796201   0.5152626  -1.8770584
H    5.4658306  -0.2035232  -0.8829246
O    1.3358186   2.1086296  -0.6788174
H    0.8237054   2.7156964  -0.1449062
H    1.8620973   1.6191247  -0.0469416
O    0.3892601  -1.6406165   1.7233807
H    0.3190466  -0.9138262   2.3420059
H   -0.3208761  -2.2334374   1.9685768
O    0.4710183   0.6833512   3.5606876
H   -0.0110542   0.6634049   4.3871618
H    1.3765796   0.4957716   3.8069068
O    3.3148109   4.2826515   2.1177187
H    3.3020457   5.2393012   2.0951444
H    2.3916631   4.0304635   2.1106036
O    0.5522593   3.2888601   2.0766971
H    0.4849625   2.4666873   2.5618303
H   -0.2070981   3.7974285   2.3605736
O    3.2292974   0.1019254   3.9359516
H    3.6799079   0.9159427   4.1599542
H    3.9338464  -0.5237551   3.7686621
O    6.5368783   0.1901074   0.8093202
H    6.2034926   1.0871265   0.8171967
H    7.4855099   0.2877422   0.7292153
O    4.4454891   2.6568215   4.2846171
H    4.8136661   3.1704302   5.0032985
H    4.1169972   3.3099509   3.6670685
O    3.8251429   2.3099029  -2.2155829
H    3.7828921   2.6902571  -3.0927356
H    2.9189734   2.3159284  -1.9078952
O    0.6652549  -0.7768139  -1.0662881
H    0.7140035   0.1789449  -1.0659437
H    0.4095105  -1.0040170  -0.1725181
O    3.0472163  -2.8347655   1.2953196
H    2.2402130  -2.4662376   1.6541846
H    3.7428936  -2.4578104   1.8336403
O    5.2723356  -1.6405348   2.7494120
H    5.9397872  -2.2263430   3.1060468
H    5.7454658  -1.0893071   2.1263975
O    5.0605668   2.6220493   0.4375402
H    4.7413218   2.7372434  -0.4572582
H    4.5721751   3.2653329   0.9508736
O    3.0529786   0.5238564   1.0045034
H    3.0697431   0.3760295   1.9498697
H    3.7691337   1.1383790   0.8453335
O    2.9487185  -1.7959443  -0.9736873
H    3.0587049  -2.1899924  -0.0877896
H    2.0867741  -1.3461929  -1.0571211
H    3.6854491  -1.1928297  -1.1873844
49
   Energy =    -933.3791390      kJ/mol
O   -1.7621399   1.5469133  -2.9426457
H   -1.2952004   1.4341816  -3.7703596
H   -1.9056531   0.6555863  -2.6251692
O    4.7926249  -0.7116348  -1.3844753
H    5.6186707  -0.5806378  -1.8495983
H    4.1781200  -0.1180534  -1.8156321
O    1.5080587  -2.3868783   0.5332224
H    1.6647132  -3.3279232   0.6090190
H    2.3186682  -1.9833171   0.8429026
O    0.8272660  -1.3542947  -2.1652014
H    1.1388467  -1.7533233  -1.3530777
H   -0.1200781  -1.2836989  -2.0494148
O    2.8694314   4.4704054   0.0488674
H    2.8742912   3.5840734   0.4097596
H    2.9762212   5.0398525   0.8105610
O    2.5515091   0.9854778  -2.2318463
H    1.8879932   0.2999480  -2.3069914
H    2.3415466   1.6002314  -2.9345874
O   -0.2634327   1.6754232   0.7569022
H   -0.5527171   0.7708661   0.8749793
H    0.6919826   1.6267408   0.7826470
O    3.9431106  -0.9836483   1.3228071
H    4.4113269  -0.9556952   0.4886348
H    4.6246218  -1.1458295   1.9747971
O    2.6187014   1.6013300   0.5978035
H    3.1090512   0.8745197   0.9814117
H    2.6323527   1.4292278  -0.3434965
O   -0.2454228   1.3360133  -5.4041783
H    0.2018836   0.4900976  -5.4181411
H   -0.6788134   1.3919769  -6.2555842
O    1.2168526  -1.0604854  -5.0194627
H    1.1616018  -1.3372179  -4.1050133
H    1.5987473  -1.8109334  -5.4742546
O    1.8606526   2.9933209  -4.2604036
H    1.1774689   2.5560208  -4.7682224
H    2.4561969   3.3513985  -4.9183996
O   -1.0560348  -1.1333107   1.0165678
H   -1.4632931  -1.3948920   1.8421387
H   -0.2316162  -1.6186636   0.9917139
O   -2.0807310  -1.0390113  -1.7066166
H   -2.8258241  -1.6149515  -1.8768529
H   -1.9529967  -1.0861040  -0.7593481
O    0.8457687   4.4244900  -1.9657707
H    1.2594496   4.0495261  -2.7430231
H    1.5568656   4.5029739  -1.3301350
O   -1.0009665   3.0344373  -1.1485374
H   -0.2754156   3.6103070  -1.4553528
H   -1.3285501   2.4629017  -1.8684136
H   -0.7316018   2.5078181  -0.3724572
49
   Energy =    -933.3029566      kJ/mol
O    3.1750899   0.6464450  -1.2279329
H    2.7886907   0.3689734  -0.3975375
H    2.9029710   1.5587001  -1.3258771
O    0.3667104   3.1204907  -3.9614243
H   -0.5495385   2.9772310  -3.7251703
H    0.3333474   3.7563798  -4.6758354
O   -2.1470253  -0.6096993  -4.1873219
H   -2.6081249  -1.0162225  -4.9207912
H   -2.1811530  -1.2645447  -3.4902825
O   -2.2177187  -2.4462038  -1.8989437
H   -2.6805901  -3.2760318  -1.7849840
H   -2.4523175  -1.9328752  -1.1260863
O   -1.8305870   3.1310156   1.6157083
H   -2.1277331   3.9618371   1.9862363
H   -2.4777162   2.9241542   0.9417027
O   -2.2034607   2.1277057  -3.1386555
H   -2.7993208   2.1925139  -2.3925979
H   -2.3988060   1.2755969  -3.5280164
O   -2.2400086  -0.5150828   0.2648922
H   -1.5046370  -0.1724921  -0.2427607
H   -1.9946703  -0.3597984   1.1767842
O    1.4876502  -0.5318038   0.9606061
H    1.1111197   0.3305310   1.1351188
H    1.7244610  -0.8691122   1.8243161
O   -3.6307580   2.0048336  -0.4970429
H   -4.5822931   1.9929342  -0.3956006
H   -3.3516311   1.1255567  -0.2424616
O    2.1455526   3.3748285  -1.6224630
H    2.7770909   4.0762181  -1.7807766
H    1.6130634   3.3479689  -2.4171862
O    0.6515771   0.1927636  -4.5887250
H   -0.2619686  -0.0850055  -4.5244619
H    0.6223763   1.1418844  -4.4696947
O    0.6811296  -2.3898601  -1.1845413
H    0.7604171  -1.8451192  -0.4017117
H   -0.2589637  -2.4203699  -1.3610206
O   -1.2819396   0.4930353   2.8497446
H   -1.5369901   0.3657085   3.7633027
H   -1.4832826   1.4112866   2.6705054
O    0.7945776   2.2824875   0.7241352
H    0.0059112   2.7348836   1.0227895
H    1.2203783   2.9060603   0.1361709
O   -0.2137226   0.6781177  -1.4949365
H   -0.7963538   1.2123904  -2.0343295
H    0.1399735   1.2879851  -0.8477795
O    1.9377629  -0.9019693  -2.7491232
H    1.3904963  -1.4903940  -2.1955518
H    1.4011537  -0.4579235  -3.4325407
H    2.4246877  -0.2548321  -2.2047857
49
   Energy =    -933.2707797      kJ/mol
O    0.8972071   3.6570530   0.3272239
H    0.5546718   4.5298285   0.5190146
H    0.1355849   3.0812011   0.3918571
O   -0.9329949   1.3745201   0.0424595
H   -1.5066473   0.7262262   0.4504903
H   -1.0872500   1.2736750  -0.8966288
O    4.2519823   0.7289130  -2.6840366
H    3.4880931   1.2964326  -2.5828134
H    4.6361042   0.9910705  -3.5204427
O   -2.1460825  -0.9709173   1.2030387
H   -2.9435609  -1.2473516   1.6541080
H   -1.4352993  -1.3554343   1.7156644
O    2.2221966  -0.1900247   3.4693497
H    2.3658986   0.0701121   4.3790364
H    2.3447458   0.6155916   2.9675376
O    5.1281931   0.7518476   0.0619799
H    4.9784661   0.7537986  -0.8832340
H    6.0662464   0.9161812   0.1563284
O    1.0553495  -3.6696327  -1.6171399
H    0.9660030  -4.5084448  -2.0690941
H    1.3953658  -3.8984340  -0.7523335
O    2.7457877   1.6797441   1.3319512
H    3.5824789   1.6075713   0.8730500
H    2.3610934   2.4917503   1.0025463
O    1.8371326   2.1488858  -2.0452470
H    1.5126273   2.8019658  -1.4255422
H    1.0474337   1.7324818  -2.3899710
O   -1.0842438  -1.6517421  -1.4673162
H   -0.4623671  -2.3787669  -1.4437448
H   -1.4762653  -1.6433528  -0.5943329
O   -0.6894396   0.8566635  -2.8022134
H   -1.2096277   0.9186929  -3.6030929
H   -0.7477400  -0.0644885  -2.5493670
O    0.1797479  -2.0443092   2.4327625
H    0.7243587  -2.7162322   2.0231654
H    0.8043989  -1.4491188   2.8467803
O    2.1224617  -3.9034333   1.0484894
H    2.5243988  -4.6400892   1.5085284
H    2.7721060  -3.2029229   1.1041545
O    3.7808762  -1.5750898   1.3317958
H    3.4191814  -1.1404773   2.1038969
H    4.3062237  -0.9008500   0.9013750
O    1.9963418  -0.9826493  -1.8755625
H    1.9309744  -1.9357418  -1.9320685
H    2.8654949  -0.7811411  -2.2217108
O    1.2081019  -0.0058186   0.2383809
H    1.8677492   0.6059302   0.6162890
H    0.3512838   0.4394615   0.0977610
H    1.5346247  -0.4145495  -0.5853348
49
   Energy =    -933.2287571      kJ/mol
O   -1.6306329   2.1239349   0.5004263
H   -1.3919686   1.7329260  -0.3398133
H   -2.0144552   1.4033120   0.9996602
O    3.1811771  -4.1078895   1.5828809
H    3.2052625  -3.2616763   1.1365689
H    3.8147004  -4.6466560   1.1093515
O    0.2452321  -2.7969249   4.1033503
H    0.1342957  -3.2411263   3.2629757
H    1.1474812  -2.9885906   4.3584232
O   -0.1581342  -1.3352951   0.4328125
H   -0.8452155  -0.9825520   0.9979167
H   -0.1119884  -2.2632146   0.6623494
O    4.3757407   1.8771210   2.1648096
H    4.8635372   2.4593060   2.7470178
H    4.1456979   1.1274286   2.7133467
O    2.7974176  -1.4522396   0.5179171
H    1.8753137  -1.2156896   0.4198370
H    3.2736174  -0.7466815   0.0805697
O    3.3171000  -0.5822631   3.2766006
H    3.1526099  -0.9039777   2.3904325
H    3.3730272  -1.3733789   3.8121930
O    3.1693064  -3.3195754   4.4316867
H    3.3161528  -3.7668327   3.5984710
H    3.6539725  -3.8403047   5.0718358
O    1.0154139   1.1527049   3.3498156
H    1.7557960   0.5467251   3.3715912
H    0.3094638   0.6845975   3.7951931
O   -0.2348306   0.6034716  -1.6899406
H   -0.4916948   0.2830478  -2.5543483
H   -0.2401678  -0.1756582  -1.1342612
O    0.2351580  -4.0604105   1.3739545
H   -0.1907182  -4.8877869   1.1505066
H    1.1706132  -4.2620964   1.3640770
O    1.9349619   2.1964376  -0.6102301
H    1.3573971   1.6482433  -1.1410344
H    2.7848230   1.7582946  -0.6504549
O   -1.1356852  -0.3826535   4.5762886
H   -1.4386231  -0.2967730   5.4800056
H   -0.7156644  -1.2419877   4.5450061
O   -2.4021543  -0.2168779   1.9991996
H   -3.2997365  -0.5479008   2.0241238
H   -2.1094499  -0.2492632   2.9097635
O    4.4432807   0.7600195  -0.4624819
H    5.2475351   0.8779058  -0.9675847
H    4.6278326   1.1717830   0.3814628
O    0.6285036   2.6172023   1.4408625
H    0.8368843   2.0537525   2.2098146
H    1.2647663   2.4755021   0.7147244
H   -0.2894949   2.4804915   1.1395745
49
   Energy =    -933.1213315      kJ/mol
O   -3.1676769  -3.2900811   1.2480146
H   -2.8738541  -3.3265275   2.1580646
H   -3.3509045  -2.3637822   1.0922933
O    2.8431641  -1.4648037   3.3360674
H    2.2063834  -0.7513906   3.2986075
H    3.4560543  -1.2031119   4.0228965
O    0.5252796   1.7896179   0.4799292
H    0.6175653   1.6020070   1.4138119
H    0.7401448   2.7187381   0.3998049
O   -1.7098467  -0.4820699   3.1130267
H   -1.9358563  -1.3089974   3.5384227
H   -2.4057099  -0.3451244   2.4704758
O    2.0737518  -3.8639891  -1.0128111
H    2.7082386  -3.3544601  -0.5091665
H    2.5945229  -4.2895241  -1.6936699
O    0.0243426  -2.1051697   1.3245251
H    0.5477467  -1.5721277   0.7263899
H   -0.5404709  -1.4766627   1.7737643
O   -0.4868136  -2.4933928  -1.8880497
H   -0.6552227  -1.5834922  -1.6439793
H    0.4471186  -2.6175948  -1.7201337
O    3.8055792  -2.2339095   0.6854401
H    3.5697855  -2.0298499   1.5902120
H    4.7624466  -2.2196635   0.6781515
O    1.7244727  -0.6327667  -0.5710433
H    2.5542399  -0.9297502  -0.1980306
H    1.6249042   0.2635160  -0.2507081
O   -2.1196981  -3.2703079   3.9822666
H   -2.5184089  -3.7683697   4.6955796
H   -1.2320765  -3.6210831   3.9120110
O    0.8306694   0.7964782   3.2523364
H   -0.0371194   0.3988757   3.3209365
H    0.8738640   1.4060117   3.9888515
O    0.6817946  -3.9538927   3.3787980
H    0.6071345  -3.2548125   2.7295183
H    1.4733875  -3.7393464   3.8719530
O   -1.4116545   0.2543443  -1.1342647
H   -1.5772671   0.7280256  -1.9491572
H   -0.7716591   0.7932475  -0.6696785
O   -3.4980695  -0.4257464   0.7906567
H   -4.3396607  -0.0336229   0.5586769
H   -2.9101723  -0.1688637   0.0805585
O    0.3936327  -5.4235165   0.7784075
H    1.0958325  -5.0189953   0.2693601
H    0.5366768  -5.1136099   1.6724699
O   -1.4675298  -4.1698731  -0.3299427
H   -1.1044267  -3.4831239  -0.9204655
H   -0.7562847  -4.6520165   0.1325006
H   -2.1082397  -3.7918459   0.3015412
49
   Energy =    -933.0919219      kJ/mol
O    2.3204634   1.1488877  -1.8081722
H    2.7191777   0.2834062  -1.8966023
H    2.8455333   1.5873505  -1.1389165
O    1.7884538   2.1569503   2.4396170
H    1.6208899   1.2626181   2.1430641
H    1.7048247   2.1132369   3.3919544
O   -2.2855011   0.5553027   2.6010641
H   -2.4370079  -0.2726836   2.1457228
H   -3.1607639   0.8642163   2.8341704
O   -2.4610097  -1.9984308   1.2247239
H   -3.1488892  -2.6625909   1.2642768
H   -1.6705737  -2.4546854   1.5126371
O    4.2214298  -1.4737383   3.3944310
H    4.8933150  -1.8770431   3.9437641
H    3.3940000  -1.7885470   3.7578957
O    0.0239544   0.2070072   4.4592127
H   -0.7316481   0.3027051   3.8797664
H   -0.2940165   0.4900170   5.3163307
O    0.1497860  -2.9865040   1.7431174
H    0.7041698  -3.0149486   2.5226691
H    0.6949147  -3.3543504   1.0478657
O    3.4878714  -1.6169384  -1.7896468
H    3.9042212  -1.3615981  -0.9666611
H    4.2162346  -1.8553922  -2.3627769
O    1.5218284  -2.3016795   4.2592442
H    1.3900005  -2.8036810   5.0632761
H    1.0124890  -1.5020635   4.3897770
O    3.8430821   2.3549625   0.3827694
H    4.3412277   3.1711029   0.3425572
H    3.2156552   2.4919130   1.0922984
O   -0.7314955   2.2716033   0.8090732
H    0.0524357   2.4219826   1.3369834
H   -1.3029315   1.7496132   1.3719573
O   -0.9200223  -1.3520173  -1.2477359
H   -1.5060454  -1.5612007  -0.5206386
H   -0.2270005  -2.0097880  -1.1937937
O    1.2612773  -3.3171365  -0.9521940
H    2.0146877  -2.8201987  -1.2704344
H    1.2449815  -4.1032459  -1.4977376
O    4.2347396  -0.5369270   0.7027202
H    4.3248975   0.4152595   0.7353349
H    4.3673835  -0.8212796   1.6068223
O    1.2967599  -0.2964432   1.0193102
H    2.2221501  -0.4875820   0.8677512
H    0.9121548  -1.1418124   1.2501372
O   -0.0835225   0.9828289  -1.2200178
H    0.8731987   1.0326271  -1.4054642
H   -0.3911966   0.0572773  -1.1904113
H   -0.3106778   1.4583762  -0.3987743
49
   Energy =    -932.9783003      kJ/mol
O    2.4467613   4.2031250  -0.4037072
H    1.6054154   4.5246125  -0.0802353
H    2.6018710   3.3984554   0.0905590
O    2.1862211   3.1322218  -3.0673414
H    1.6062375   3.6879090  -3.5876125
H    2.4056366   3.6643792  -2.3028045
O    1.0914501  -2.1508575   0.0170092
H    1.1303582  -3.1060064   0.0620427
H    1.9853766  -1.8844520  -0.1969411
O    0.1011785   4.5749166  -4.4467899
H   -0.4585143   4.9347192  -3.7589402
H    0.0858036   5.2360758  -5.1385149
O   -0.3193957   4.8794648   0.4491476
H   -0.4557403   5.3910156   1.2463786
H   -0.6383153   4.0042508   0.6685603
O    0.0361531  -0.1176685   1.8259153
H    0.2570057  -0.9084704   1.3342774
H   -0.1852392  -0.4339315   2.7015947
O    0.6625097  -0.7207048  -4.7177214
H    0.1791891   0.1020369  -4.7908557
H    0.5120624  -1.1620872  -5.5534238
O    2.1900399   1.3838265   0.5294650
H    1.5756205   0.9656722   1.1323638
H    2.7695339   0.6758770   0.2486706
O    3.6039765  -0.8678427  -0.6610371
H    4.5323142  -1.0994278  -0.6408208
H    3.4660191  -0.5071192  -1.5366498
O   -0.6845315   1.7380052  -4.2641892
H   -0.4695145   2.6462457  -4.4756559
H   -1.3556554   1.8025423  -3.5850139
O    2.8992521   0.3337967  -3.1344975
H    2.8524314   1.2770744  -3.2890493
H    2.2697917  -0.0413970  -3.7500139
O   -1.6034658   5.1992995  -2.1562773
H   -1.1636098   5.1998647  -1.3063493
H   -2.1745528   5.9668110  -2.1310382
O   -2.5124037   2.3888151  -1.9655173
H   -2.3813439   3.3344636  -2.0320281
H   -3.4576482   2.2708626  -2.0574482
O   -1.3491760   2.2269512   0.7830063
H   -1.0263640   1.3765347   1.0803873
H   -1.7760892   2.0420933  -0.0533094
O   -0.2514821  -0.4868553  -1.9611773
H   -0.0027400  -0.7404659  -2.8498056
H    0.1595172  -1.1444722  -1.4004003
O    0.6991789   1.7695693  -1.4759373
H    1.2485100   1.6501950  -0.6783342
H    1.1894050   2.2389455  -2.1770436
H    0.3506117   0.9166637  -1.7972448
49
   Energy =    -932.9753268      kJ/mol
O    1.8562511  -0.7760169  -2.8780855
H    1.8678839  -1.7177860  -2.7084181
H    2.7797381  -0.5308483  -2.9320810
O    5.1787134   1.3531971  -0.1974784
H    5.4950600   0.6564036   0.3771998
H    5.7923084   2.0745513  -0.0596353
O    1.6497689   1.5394131   3.0877193
H    1.4822989   2.2849176   3.6639381
H    0.8729903   0.9877268   3.1777662
O   -0.3467996  -0.5935629   3.2661043
H    0.1272555  -1.3110907   3.6859577
H   -1.1753011  -0.5426598   3.7423870
O    1.4270472  -2.6751917   4.3037160
H    1.4759797  -3.2748476   5.0479402
H    1.2584181  -3.2411581   3.5506572
O    3.3674231  -0.8582383   3.0133954
H    2.9108071  -0.0283055   3.1496474
H    2.8796137  -1.4896696   3.5417777
O    0.9243694  -3.8135582   1.7423788
H    0.2004685  -4.0500121   1.1628028
H    1.4309502  -3.1727034   1.2438487
O    1.6566940  -3.5495866  -1.8592825
H    2.2664788  -4.2538590  -2.0784035
H    2.0378326  -3.1346683  -1.0857015
O    5.8245067  -0.9302035   1.4704931
H    6.5971635  -1.1579368   1.9872041
H    5.0991025  -0.9712044   2.0933566
O    4.6151797   0.1317017  -2.8152762
H    4.8171112   0.6918360  -2.0660603
H    5.0547616   0.5520948  -3.5541191
O    2.3451815   1.7706136   0.2953886
H    2.1832993   1.7542446   1.2384568
H    3.2898818   1.6422890   0.2121696
O   -0.7471219  -0.9081810   0.3790921
H   -0.8795407  -1.8214969   0.1257728
H   -0.6047045  -0.9400857   1.3248990
O   -1.0112093  -3.6350886  -0.6029257
H   -0.2731554  -3.6907322  -1.2095817
H   -1.7512501  -3.9937514  -1.0923660
O    4.9354379  -2.2700055  -1.1019259
H    5.4932970  -1.9955705  -0.3743752
H    5.0047071  -1.5587866  -1.7384954
O    2.5079927  -1.7332319   0.3439818
H    2.7269302  -1.3787085   1.2055100
H    3.3512655  -1.8231687  -0.0994746
O    0.7530957   0.4370429  -1.0223715
H    1.3966123   0.9351000  -0.4838446
H    1.1985248  -0.0747509  -1.7236885
H    0.1937235  -0.1368032  -0.4656049
49
   Energy =    -932.9374099      kJ/mol
O   -0.3144625   3.1771785  -0.1201008
H   -0.0532622   2.6002731   0.5973989
H   -1.0566095   2.7313954  -0.5279567
O    0.8798970  -4.5347651  -1.4467112
H    0.6252817  -5.4212864  -1.7018624
H    0.3217790  -3.9639208  -1.9744350
O    3.4499462  -1.9569022   1.1340717
H    3.7941989  -2.4015713   0.3597264
H    2.6611852  -2.4486268   1.3619190
O    0.1220898  -0.8354577   0.1332331
H    0.3406321  -0.1390963   0.7522414
H    0.3213184  -1.6449916   0.6031418
O    0.7993905  -0.6809738  -4.6144686
H    1.3353768  -0.8250385  -5.3940937
H    1.4066387  -0.7894857  -3.8828088
O   -0.7659540  -2.7214374  -2.9522899
H   -0.3646188  -2.1383289  -3.5963130
H   -1.3917411  -2.1681577  -2.4852530
O    3.2275709   1.5921450  -1.2678464
H    2.9872244   0.7175266  -1.5730143
H    3.4356941   1.4738402  -0.3412721
O    3.5866013  -3.4382931  -1.5071115
H    4.2548035  -3.9184704  -1.9957697
H    2.8086813  -3.9935445  -1.5559758
O    2.1465029  -0.9639437  -2.0815400
H    1.4606620  -0.9803703  -1.4143042
H    2.6501874  -1.7628916  -1.9271530
O   -2.4415933  -0.9181597  -1.1721963
H   -3.1119011  -1.3527141  -0.6452226
H   -1.6616640  -0.9210027  -0.6176213
O    0.8335315  -3.4075909   1.2381947
H    0.7967357  -3.9257737   0.4344634
H    0.5246739  -4.0025265   1.9212101
O   -2.2306047   1.8828617  -1.9103872
H   -3.0725106   2.2753484  -2.1406040
H   -2.4404125   0.9739373  -1.6966387
O    3.5895828   0.8569695   1.5553374
H    4.3570026   1.0897402   2.0775788
H    3.6287222  -0.0965460   1.4837294
O    0.7704004   1.4111570   1.9064388
H    0.5443031   1.5516837   2.8256686
H    1.7239399   1.3298702   1.9039419
O    0.0277571   2.0049034  -3.7528703
H   -0.8081180   1.8822640  -3.3032888
H    0.2435342   1.1387803  -4.0980113
O    1.3643249   3.0448601  -1.9525949
H    0.7485545   3.1699502  -1.2060261
H    2.1352078   2.5072687  -1.6900676
H    0.9104108   2.6598560  -2.7258474
49
   Energy =    -932.8638354      kJ/mol
O    2.5468205   2.7440853   1.3085638
H    1.9808626   2.6717110   0.5402508
H    3.4159963   2.9223996   0.9499712
O    6.0341353   0.5889116   1.1529914
H    6.9515161   0.5976013   1.4253667
H    5.8548254   1.4903320   0.8862696
O    3.8857219  -3.2028475   1.0733776
H    4.2840489  -4.0717695   1.1198692
H    4.3018891  -2.7886002   0.3176957
O    1.1049667  -2.3060375   0.3457556
H    1.8885631  -2.7637061   0.6496755
H    1.4163639  -1.7414680  -0.3614532
O    1.4308717   2.6835262  -3.5905229
H    1.2062381   3.3214855  -4.2675746
H    1.6031335   1.8742990  -4.0714891
O    4.7904224  -1.1110421  -0.9072215
H    5.2114714  -0.5165348  -0.2866330
H    3.9007489  -0.7706434  -0.9992055
O    2.3182876   0.0564958  -4.4673358
H    3.2672445  -0.0533965  -4.4102759
H    2.0455367  -0.5632617  -5.1436189
O    0.7498869   2.2290268  -0.8210489
H   -0.1694380   2.0714161  -0.6069186
H    0.7371131   2.5199048  -1.7326837
O    5.1035459  -0.0157107  -3.6815400
H    5.9379668  -0.1765575  -4.1216778
H    5.1757024  -0.4867355  -2.8516121
O    5.1921755   3.1640568   0.1528380
H    4.9490951   3.0403393  -0.7644717
H    5.6183011   4.0206809   0.1743669
O    3.9512526  -0.7345965   2.6804189
H    4.6989674  -0.3133028   2.2569977
H    3.8898241  -1.5922090   2.2602063
O   -0.0218559  -0.2311461   1.9649914
H    0.2573590  -0.9695882   1.4240723
H   -0.6340713   0.2533258   1.4115200
O   -1.8315869   1.4084993   0.2947134
H   -2.5352516   0.9515169  -0.1655847
H   -2.2825200   2.0363023   0.8589599
O    4.2475343   2.5751542  -2.4483666
H    4.5706800   1.7907457  -2.8912339
H    3.3710681   2.7096481  -2.8083245
O    2.0697108  -0.3272904  -1.5405433
H    1.6704838   0.4967605  -1.2623185
H    2.0596347  -0.2876273  -2.4966691
O    2.0553841   0.8244279   2.7526015
H    2.7918334   0.1842522   2.7508142
H    2.2648772   1.6073253   2.2091220
H    1.2216243   0.4064655   2.4656561
49
   Energy =    -932.8265735      kJ/mol
O    0.5080212   0.7276913   4.3628466
H    1.3170085   0.2632009   4.5764805
H    0.7961942   1.4988087   3.8748040
O    4.7791061  -0.0234511  -1.1275124
H    4.3440049  -0.7591724  -0.6971028
H    5.4889811  -0.4246566  -1.6284743
O    2.5065108   2.8265902   0.3302638
H    3.4407504   2.7953792   0.5353820
H    2.4610336   2.6447964  -0.6082106
O    3.8667310   1.1001137   3.2565339
H    3.1806925   0.8104504   2.6554535
H    4.5500662   1.4539619   2.6875913
O    0.5251913  -2.3975584  -1.0118947
H    0.2595762  -1.5220536  -1.2925924
H    0.0970368  -2.9880203  -1.6314830
O    3.2214817  -2.0962658   0.1222879
H    2.4221464  -2.3774894  -0.3224902
H    3.1727866  -2.5072089   0.9851934
O    1.7485861   0.1690269   1.3456772
H    2.2221138  -0.5222062   0.8832709
H    1.9672697   0.9694953   0.8689393
O    2.5619588   1.4887496  -2.3454917
H    3.3180275   0.9650968  -2.0809183
H    2.8168917   1.8704649  -3.1852261
O   -0.0622063   0.4026490  -1.7294694
H    0.7722086   0.7777915  -2.0103094
H   -0.6733608   0.6252208  -2.4314689
O    2.9044081  -0.9754721   4.9484935
H    3.2328567  -1.0164850   5.8464305
H    3.4538175  -0.3180067   4.5221841
O    5.3460406   2.1284712   0.8320909
H    5.3584404   1.4101196   0.1998975
H    6.2017806   2.5462087   0.7369292
O    2.6595806  -3.0354069   2.8701678
H    2.7610268  -2.4024945   3.5807886
H    2.8930295  -3.8762430   3.2630387
O   -1.2614751   1.3175512   0.8068111
H   -0.8124701   1.0741512  -0.0025110
H   -0.7079705   1.9959152   1.1932128
O    0.5531559   2.9933269   2.4307639
H    0.3670861   3.8831853   2.7297309
H    1.2724552   3.0953294   1.8078230
O   -0.0450770  -2.5918209   1.8500737
H    0.0955034  -2.5843048   0.9034840
H    0.8161415  -2.7874993   2.2186711
O   -0.8758350  -0.3771284   2.6181583
H   -1.0170318   0.2452469   1.8799862
H   -0.5144965  -1.2264776   2.3015732
H   -0.3079940   0.0144815   3.3083640
49
   Energy =    -932.8154361      kJ/mol
O   -0.7244787   4.6498808  -3.4257002
H    0.0226054   4.0590749  -3.3326146
H   -0.6184210   5.0351138  -4.2952970
O   -2.4095162   2.1508985  -2.8018940
H   -1.6978141   1.5168647  -2.8875236
H   -2.0221281   2.9837044  -3.0706245
O    3.3512767   2.5174266  -0.5844507
H    4.2951420   2.3623602  -0.6148454
H    3.2603451   3.3530571  -0.1269528
O   -4.1290861   1.3698466  -0.6578981
H   -4.9932154   1.1060099  -0.9733692
H   -3.6496518   1.6147709  -1.4491036
O   -1.8947715   5.9407191   1.3386086
H   -2.4449917   5.1592705   1.2891401
H   -2.4740360   6.6202259   1.6829551
O    2.4849871   4.9215414   0.7764546
H    2.9594322   5.7348239   0.9476987
H    1.7668210   5.1800907   0.1991843
O    0.2177651  -1.1951713  -0.4582927
H   -0.6162736  -1.0199226  -0.0229553
H    0.4206357  -2.1024196  -0.2311467
O    0.0136994   5.3086969  -0.7027475
H   -0.6829122   5.7404025  -0.2085675
H   -0.2791713   5.3469534  -1.6130301
O    1.2656197   2.7746926  -2.6520587
H    0.9183020   1.8874001  -2.7411295
H    2.0220624   2.6789758  -2.0737128
O   -2.1237729  -0.2488756   0.8181569
H   -1.9383028   0.3048237   1.5763582
H   -2.8261320   0.2069021   0.3546812
O   -0.1544749   0.2633918  -2.9352934
H   -0.0724925  -0.3200883  -3.6894029
H   -0.0489328  -0.3098005  -2.1762396
O   -2.8655083   3.2249486   1.1179878
H   -3.4532629   2.6635522   0.6127849
H   -2.6320961   2.7001722   1.8834809
O   -1.4991475   1.5729797   3.0478579
H   -0.7884297   2.2060377   2.9480129
H   -1.4684170   1.3218176   3.9708013
O    0.0730093   3.9202837   2.4013160
H    0.9445300   4.1539958   2.0824404
H   -0.4583231   4.6995977   2.2394310
O    1.0029187   1.3925800   0.6636729
H    0.8538198   0.5027960   0.3444471
H    1.8539717   1.6377599   0.3011168
O   -0.7440623   2.8896733  -0.2774022
H   -1.5235292   2.9318961   0.3081182
H   -0.3896727   3.7801833  -0.4606656
H   -0.0561823   2.3030201   0.0898100
49
   Energy =    -932.7805160      kJ/mol
O   -0.4130624   1.7176583  -3.8475322
H    0.4166331   1.2843673  -3.6482444
H   -0.3772908   2.5399566  -3.3592728
O   -2.2069063   3.4658101   0.1282188
H   -1.3363837   3.2284033   0.4470914
H   -2.5640244   4.0361697   0.8086655
O   -2.9425666  -0.9396846   1.1430204
H   -2.1488901  -0.5309120   1.4877432
H   -3.5360524  -0.9805206   1.8926591
O   -2.4581571  -3.2047358  -0.6659378
H   -2.6945292  -2.5065474  -0.0555998
H   -3.1223575  -3.8795460  -0.5269404
O    1.7454631  -1.5160435   1.3964687
H    2.1730416  -2.0722321   2.0473774
H    1.3955768  -2.1290526   0.7502097
O   -0.4780294   0.4049818   1.8137523
H    0.2660690  -0.1921420   1.8886655
H   -0.0933262   1.2320973   1.5243828
O    0.4873553  -3.0999504  -0.6768922
H    0.7258703  -3.1669378  -1.6012701
H   -0.4234740  -3.3916223  -0.6427041
O    1.8924601   0.1226740  -2.8687409
H    2.6906074   0.3829682  -2.4093293
H    1.2343744   0.0416441  -2.1786621
O    2.9209202   0.8403579   0.0947681
H    3.7559623   1.0756514   0.4987393
H    2.6605932   0.0320523   0.5360426
O   -0.3978007   4.0944991  -2.1831611
H   -1.1823323   4.1228172  -1.6358409
H   -0.3126318   4.9838886  -2.5260662
O   -3.3737245   1.0423461  -1.0095278
H   -3.2888989   0.3950814  -0.3097389
H   -3.0438959   1.8546608  -0.6258493
O   -1.9560715  -2.1075370  -3.3387204
H   -1.0306018  -2.3043792  -3.4822830
H   -2.1626539  -2.5239540  -2.5021967
O    0.9313287  -2.5918069  -3.5667124
H    1.3530827  -1.7348511  -3.5066993
H    1.3409188  -3.0078738  -4.3249838
O    0.6426330   2.6617181   0.2419198
H    1.4579504   2.1671423   0.1612742
H    0.5406012   3.0952853  -0.6051104
O   -0.3757395  -0.2980691  -1.1554336
H   -0.4283299   0.0863516  -0.2806158
H   -0.1900117  -1.2238475  -0.9995783
O   -2.3596836   0.3456721  -3.1592654
H   -2.1651615  -0.6100417  -3.1902147
H   -2.7160550   0.6069334  -2.2892496
H   -1.5743739   0.8750885  -3.3941965
49
   Energy =    -932.7273632      kJ/mol
O    2.6286547   1.7895659   0.0486579
H    3.5136396   1.5334429   0.3076060
H    2.3332892   1.0834718  -0.5258345
O    2.9402804  -4.2049817   3.5520975
H    2.0122054  -4.3337193   3.7469169
H    3.0813975  -3.2655735   3.6680695
O    0.2273823  -4.4964450   0.5722247
H   -0.0860214  -5.2713117   0.1061656
H    1.1810977  -4.5721120   0.5487186
O    3.6176167  -1.6684853   0.4180081
H    3.5480080  -2.6229469   0.4209835
H    2.9688407  -1.3829230  -0.2249501
O    0.6322553   0.8474629   5.8942613
H    0.3861457   0.0242790   5.4727764
H   -0.0706235   1.0148656   6.5217874
O    3.0483937  -1.2134012   3.2617610
H    3.1917122  -1.2921785   2.3188372
H    3.5959220  -0.4744767   3.5264391
O    0.3328459  -1.5016908   4.1821476
H    0.1259295  -2.4313689   4.0886833
H    1.2487713  -1.4319025   3.9137046
O   -0.0682736  -4.3338649   3.5490406
H   -0.6573319  -4.9847238   3.9301498
H   -0.1215795  -4.4856923   2.6056646
O   -0.4951600   0.0891781   1.8985728
H   -0.2933438  -0.4554588   2.6591595
H   -0.5631060  -0.5298049   1.1718716
O    5.2400592   0.6718700   0.9243519
H    4.9134945  -0.2049096   0.7231945
H    6.0652080   0.7363010   0.4439048
O    3.1642748  -4.5604459   0.7149549
H    3.7953259  -5.2393417   0.4767820
H    3.1891610  -4.5350503   1.6712953
O    4.7006375   1.2113870   3.7489419
H    5.0503495   1.1693844   2.8591169
H    5.4665151   1.3710753   4.3001065
O   -0.6237308  -1.8321790  -0.2977140
H   -0.4075039  -2.7279038  -0.0393068
H   -1.4969305  -1.8983205  -0.6837177
O    1.6884441  -0.5107360  -1.4490759
H    0.8576978  -0.9066036  -1.1863962
H    1.6626181  -0.5120682  -2.4057277
O    2.0753668   2.3913791   3.9886054
H    2.9735556   2.0617824   4.0103823
H    1.6304216   1.9211520   4.6934185
O    0.9491615   2.0712319   1.8367014
H    0.3511329   1.3004803   1.8588250
H    1.3760030   2.2137314   2.7025454
H    1.6111250   1.9860135   1.1248533
49
   Energy =    -932.6985807      kJ/mol
O   -2.4104989   1.1206713  -4.8830892
H   -3.0048719   1.3456774  -4.1675864
H   -2.7675720   1.5781342  -5.6440609
O   -0.5658623   1.5742714  -2.6235068
H   -0.8316620   1.5149376  -3.5409387
H    0.3712101   1.3801944  -2.6324965
O   -5.5913732  -0.1122536  -0.6717860
H   -6.4862298  -0.0411534  -0.3400818
H   -5.5609353  -0.9688782  -1.0973669
O    2.1131494   0.7447845  -2.0049098
H    3.0098307   1.0564051  -1.8836399
H    1.7552551   0.6939175  -1.1188085
O   -0.8653452  -3.5742556  -3.7700962
H   -0.4911637  -4.2917321  -4.2810433
H   -0.1076629  -3.1307029  -3.3892683
O   -4.9480697  -2.5763750  -2.0525116
H   -5.5176666  -3.1971148  -2.5064860
H   -4.3702530  -2.2373619  -2.7359216
O   -1.6728250   1.8506229   1.6416808
H   -1.8083965   2.4925852   0.9450058
H   -1.6960634   2.3643732   2.4487569
O   -2.8256856  -1.5307619  -3.7311439
H   -2.6900436  -0.8007946  -4.3349653
H   -2.1671998  -2.1771745  -3.9849124
O   -3.8007081   1.4210048  -2.4068799
H   -4.4779246   1.0027899  -1.8755370
H   -3.4233403   2.0873932  -1.8329711
O    0.5457795   0.3710904   0.3537777
H    0.3470408  -0.5529436   0.5038290
H   -0.0959784   0.8433557   0.8838376
O   -2.0711571   3.3069877  -0.8467589
H   -1.9717767   4.2366958  -1.0507628
H   -1.4348438   2.8684568  -1.4112474
O    1.1117725  -2.0834003  -2.3591142
H    1.5596664  -1.2377068  -2.3524246
H    0.8840260  -2.2411789  -1.4430963
O    0.0690228  -2.4759745   0.3853369
H   -0.7457853  -2.8432484   0.0432128
H    0.3610137  -3.1096079   1.0403952
O   -2.1678472  -3.5557513  -1.0654944
H   -3.0954378  -3.3594439  -1.1954574
H   -1.8307753  -3.7147017  -1.9469526
O   -2.9177982  -0.4206890   0.3821580
H   -2.6475124   0.3320446   0.9076950
H   -3.8467209  -0.2702199   0.2080516
O   -1.5839373  -0.5832444  -1.6946555
H   -2.0985097  -0.9803614  -2.4224596
H   -1.1831758   0.2643431  -1.9651578
H   -2.1285464  -0.4776852  -0.8918830
49
   Energy =    -932.6714742      kJ/mol
O    0.6202043   1.9791015   0.0026367
H    1.2073728   1.2309477  -0.1039012
H    0.0906384   1.9834981  -0.7944780
O    1.0109982  -2.1258060   1.8908540
H    1.4730035  -2.6048336   2.5785567
H    0.6908558  -2.8060156   1.2986758
O   -3.7982408  -1.3894497   2.7486390
H   -4.3295059  -0.9089205   2.1140524
H   -4.3560734  -1.4608097   3.5229657
O   -5.2227402  -0.0669039   0.5586232
H   -6.1629057   0.1114815   0.5477241
H   -5.0287878  -0.3840529  -0.3232216
O   -4.7901100  -3.3118431  -1.2403567
H   -4.5797557  -2.5154212  -1.7275061
H   -5.2354197  -3.8712390  -1.8764595
O   -2.7169798  -3.2610174   0.7553158
H   -3.4299259  -3.3918225   0.1304565
H   -3.1338026  -2.8483256   1.5114874
O   -3.9817605  -0.6151779  -2.0475189
H   -3.7459413  -0.4096776  -2.9519580
H   -3.1524151  -0.5851980  -1.5709282
O   -1.2501888  -0.1469907  -3.7266360
H   -0.6258547  -0.6982557  -3.2552920
H   -0.9670096  -0.1910124  -4.6397203
O   -0.0895591  -3.9109671  -0.1448629
H    0.0448936  -4.8474901  -0.2887322
H   -1.0055911  -3.8387063   0.1225602
O    2.3539568  -0.3533231  -0.0499023
H    2.0572061  -0.8761126   0.6947328
H    3.2934052  -0.2420287   0.0946714
O   -1.0843519  -0.3831877   3.0143860
H   -0.4799989  -1.0207027   2.6346712
H   -1.9417523  -0.8050447   2.9619216
O   -3.2656287   2.1316653   0.3379472
H   -3.9227945   1.4362138   0.3561542
H   -2.8727830   2.0673919  -0.5323358
O   -1.4922043   2.1659565  -2.0148554
H   -1.4103625   1.4677800  -2.6642418
H   -1.5039702   2.9722998  -2.5301450
O    0.5254604  -1.6356111  -1.9849692
H    1.2613005  -1.2509891  -1.5090946
H    0.4055522  -2.4968654  -1.5853265
O   -1.6696654  -0.6738067  -0.2310583
H   -0.9123165  -0.9307056  -0.7566786
H   -1.9896756  -1.4936593   0.1448227
O   -1.2052973   1.7056303   1.6698048
H   -2.0536937   1.8192116   1.2012874
H   -1.1817194   0.8629098   2.1611824
H   -0.4493252   1.7801536   1.0573197
49
   Energy =    -932.5915028      kJ/mol
O   -4.0939213  -0.0362450   2.5925339
H   -3.8632771   0.1473358   3.5030023
H   -4.4344837  -0.9304775   2.6072536
O    1.0773290  -3.6543569   2.4533366
H    0.7261313  -4.0099277   3.2694744
H    0.7317303  -4.2311422   1.7723582
O    1.1048092  -1.1344610   4.8845730
H    0.7305108  -2.0032976   5.0290549
H    1.4760954  -1.1769912   4.0035572
O   -2.7915029  -2.5451292   4.8288625
H   -3.5733829  -2.7704421   4.3251274
H   -2.9589124  -1.6583143   5.1472722
O   -0.0986095  -4.7031195  -0.0359111
H    0.2443961  -5.4113492  -0.5805294
H    0.2035589  -3.9029258  -0.4651378
O   -1.3715636  -1.9475117   2.2980922
H   -1.7985183  -2.0412976   3.1494236
H   -0.5552010  -2.4394777   2.3839572
O   -0.1051184   1.0451898   2.0442606
H    0.5335085   0.3361780   1.9713967
H   -0.2008898   1.1855626   2.9860539
O    1.9378417  -1.0768247   1.7407139
H    2.8885886  -0.9676702   1.7366185
H    1.8035667  -2.0000699   1.9538802
O    0.7203752  -1.9775121  -0.9178931
H    1.1423269  -1.5653037  -0.1643068
H    1.2266475  -1.6745415  -1.6713839
O   -4.9120051  -2.8449555   2.7660553
H   -5.8095890  -3.1729806   2.7151256
H   -4.4714972  -3.2339979   2.0107739
O   -0.2062197  -3.8165143   5.0652981
H   -1.1145179  -3.5170211   5.0992014
H   -0.1121453  -4.3834928   5.8305017
O   -3.0480310  -3.6681434   0.6527837
H   -2.5525109  -4.4193607   0.3272323
H   -2.4274952  -3.1928645   1.2049580
O   -0.4477008   1.2667775   4.9897097
H   -0.0020283   1.9402161   5.5032345
H    0.0901941   0.4834786   5.1035657
O   -3.1776803   0.3269320   5.3287004
H   -3.6378513   0.8207874   6.0070813
H   -2.3086339   0.7258016   5.2898065
O   -2.1069590  -1.1957733  -0.8422401
H   -1.1862821  -1.4383291  -0.9390488
H   -2.5365163  -1.9985293  -0.5474274
O   -2.2874133   0.4822226   0.9907474
H   -2.9771221   0.2446270   1.6388490
H   -1.4331933   0.6553722   1.4295105
H   -2.1991143  -0.2015943   0.3002524
49
   Energy =    -932.5625470      kJ/mol
O    2.8994373  -1.4116556   5.7513697
H    3.2163196  -0.5830159   5.3924921
H    3.4444074  -2.0779323   5.3331183
O    0.1732634  -1.4872953   4.8422510
H   -0.1493440  -2.3862924   4.7824192
H    0.9662281  -1.5521744   5.3740865
O    2.2956764   2.3450716   0.4868337
H    2.0037077   2.6998064   1.3263387
H    2.1516515   3.0563881  -0.1369748
O   -0.6484165  -4.1825199   4.2296272
H   -0.9920810  -4.9796308   4.6325667
H    0.2093271  -4.4365244   3.8896143
O    4.3997541  -3.3200674   4.0858659
H    4.5659383  -2.8539373   3.2667464
H    5.2038392  -3.8128575   4.2485196
O    4.7476673   0.8696673   1.1133302
H    4.0628784   1.4237830   0.7393367
H    5.5654039   1.2516604   0.7951488
O   -1.9034576  -0.0412024   1.1067817
H   -1.8104791  -0.9729487   1.3044052
H   -2.7853275   0.0399715   0.7440594
O    3.2968785   0.7172127   3.6626202
H    3.9326052   0.7973624   2.9517905
H    2.7918039   1.5292104   3.6250625
O    1.4861862   2.9543145   3.1978686
H    1.3103661   3.7279203   3.7330999
H    0.7394797   2.3775187   3.3578288
O   -0.9312417  -2.6284582   1.7274896
H   -0.9679080  -3.1820034   2.5072938
H   -0.1804462  -2.9586036   1.2343756
O   -0.5043279   0.9560839   3.4825678
H   -1.1095115   0.6850036   2.7925535
H   -0.4773067   0.2118374   4.0835822
O    1.8760786  -4.3444673   2.8839059
H    2.7019993  -4.1085062   3.3058402
H    1.9440681  -3.9780694   2.0024405
O    1.7830726  -2.9320915   0.2405121
H    1.7873190  -3.2985147  -0.6435508
H    1.5024338  -2.0248065   0.1224989
O    4.3895868  -1.9870583   1.5287211
H    4.5342808  -1.0778189   1.2675725
H    3.6546815  -2.2773738   0.9888300
O    0.9360443  -0.2146471   0.5965541
H    1.3133056   0.6568725   0.4783222
H   -0.0067324  -0.0615380   0.6563960
O    1.7175636  -1.0722405   2.8533034
H    2.3686353  -0.4183613   3.1706886
H    1.0697255  -1.2937290   3.5485978
H    1.2739449  -0.7649633   2.0403035
49
   Energy =    -932.4730472      kJ/mol
O    0.3292959   3.0553492  -1.2187450
H    0.1804943   2.9930888  -0.2754354
H   -0.0493951   2.2517312  -1.5746135
O    2.6096830  -3.3624502   1.3297890
H    2.5703009  -2.7098821   0.6308934
H    2.6772902  -4.2001060   0.8719536
O    2.4180237  -0.1884834   3.6113933
H    3.1829777  -0.7608355   3.5556285
H    1.6747399  -0.7636658   3.4309894
O   -0.2154180  -0.0522906   0.7020795
H   -0.2034046  -0.6985383   1.4078209
H   -0.1440346   0.7912568   1.1483793
O    5.7918003   1.4987565  -1.2841003
H    6.7428688   1.5182814  -1.3886889
H    5.6375716   0.8278470  -0.6193107
O    2.3158402  -1.0344389  -0.4159082
H    1.5264019  -0.6341990  -0.0519763
H    2.2362597  -0.9051688  -1.3607931
O    4.7597068  -0.0298555   0.8377694
H    4.9104574  -0.6371708   1.5618506
H    3.9249272  -0.3080964   0.4615031
O    4.6568066  -2.0564086   3.0246339
H    5.2557346  -2.5830825   3.5535489
H    4.1250717  -2.6981291   2.5542042
O    4.0396952   3.3074533   0.3709520
H    3.6750132   2.9430008   1.1771981
H    4.7095187   2.6778455   0.1049036
O   -0.6974786   0.4077933  -2.0895740
H   -1.5984549   0.2827313  -2.3869835
H   -0.7032696   0.1158076  -1.1782222
O    0.2961433  -2.1096242   2.6909783
H   -0.2480036  -2.6675069   3.2464261
H    0.9405846  -2.7060524   2.3104259
O    1.8296206  -0.4147297  -3.2934386
H    1.7461870  -0.9602061  -4.0753245
H    0.9328760  -0.1504629  -3.0888331
O    2.7038874   2.5172310   2.8005097
H    2.6811686   1.6033276   3.0835569
H    3.0087746   2.9986818   3.5693402
O    0.0532706   2.6984241   1.6397883
H   -0.5322341   3.2287100   2.1800034
H    0.8984945   2.7444049   2.0862563
O    3.6611895   1.8361897  -3.2062802
H    4.4255437   1.5621720  -2.6997941
H    3.1297479   1.0442606  -3.2854608
O    2.6995535   3.5374600  -1.6785200
H    1.7517931   3.3765547  -1.5110526
H    3.2146763   3.5155050  -0.8500562
H    3.0555191   2.9084119  -2.3340904
49
   Energy =    -932.3985547      kJ/mol
O    0.5953743   5.2125132  -1.3502401
H    0.7851630   4.5368052  -0.6996632
H    1.0263784   5.9976076  -1.0130256
O   -1.2881419   2.3490047  -3.3815674
H   -0.7376666   2.5955129  -4.1245761
H   -1.6335624   3.1790039  -3.0534863
O    4.1622529   1.4181422  -2.0280632
H    5.0234019   1.5933356  -2.4069840
H    3.6078650   2.1261812  -2.3554562
O   -2.2116276   4.5423935  -1.8016774
H   -1.3688487   4.9526618  -1.6086620
H   -2.8230954   5.2747580  -1.8765141
O   -0.9548827   2.0469231   2.2320339
H   -0.6074732   1.1665705   2.0901282
H   -1.1762696   2.0700040   3.1627897
O    2.9955886   0.8092430   0.5491460
H    3.6392271   0.5729717   1.2167960
H    3.5110914   0.9324394  -0.2476795
O    0.7254632  -0.4723868  -5.1895848
H   -0.1000840  -0.6184674  -4.7280834
H    0.7890455  -1.2032802  -5.8040792
O    1.0022512   2.8532814   0.2382962
H    1.7618958   2.3081921   0.4424260
H    0.3885909   2.6865878   0.9534784
O    2.0654386   3.1346601  -2.9306696
H    1.6308212   3.9188875  -2.5960858
H    1.6851786   3.0018915  -3.7987860
O   -1.6472057  -0.5589995  -3.5903324
H   -1.8107416   0.3838436  -3.5779212
H   -1.7703285  -0.8355180  -2.6824615
O    0.7423546   2.4308984  -5.4202607
H    0.7782369   1.4768049  -5.4856003
H    0.8478603   2.7368872  -6.3208664
O   -2.5048207   2.0162286  -0.2463725
H   -2.1287162   2.1694678   0.6201807
H   -2.5209747   2.8805839  -0.6568359
O   -1.9993141  -0.8286138  -0.5994985
H   -2.7133678  -1.3601013  -0.2480734
H   -2.2873483   0.0748955  -0.4708193
O    0.3112500  -0.3663991   1.2901047
H    1.1673501  -0.2686099   0.8737139
H   -0.2580648  -0.6929454   0.5936139
O    1.8130126  -0.2303625  -2.4862922
H    2.6660989   0.2032122  -2.4966882
H    1.6100820  -0.3820952  -3.4091397
O    0.0697921   1.2715503  -1.5672868
H    0.4239698   1.8902919  -0.9010267
H   -0.4354673   1.7432954  -2.2560213
H    0.7791515   0.7273045  -1.9581722
49
   Energy =    -932.3528554      kJ/mol
O    0.2569190  -1.6677346  -1.4479721
H    0.4293936  -0.7894376  -1.1093008
H    0.9539762  -2.2086324  -1.0773076
O   -1.6279606   1.2101425   1.4241651
H   -2.0559367   2.0217281   1.1521051
H   -0.8561757   1.1461135   0.8619377
O   -4.0997024  -2.3809985   3.3028141
H   -4.9452776  -2.1082480   3.6584279
H   -3.4686516  -2.1566165   3.9863921
O   -3.2900047  -5.0924779   2.6059851
H   -3.7384003  -4.2673825   2.7904036
H   -3.9532489  -5.7651140   2.7593443
O   -1.9561050  -1.8636150   5.2217175
H   -2.0006875  -1.7909130   6.1749112
H   -1.5220246  -1.0585763   4.9400472
O   -0.6321101   0.4971065   4.1641462
H   -0.9202719   0.6321824   3.2616117
H   -0.6343902   1.3728633   4.5500168
O   -0.7184934  -4.1239315   3.7094601
H   -1.5585884  -4.5097544   3.4620083
H   -0.9410949  -3.4691349   4.3709291
O    2.3213245  -3.2994542  -0.1337178
H    2.9892932  -3.7554970  -0.6452782
H    1.9336382  -3.9805587   0.4155065
O    1.7379915  -1.2526746   4.3103811
H    2.2866798  -1.0342952   5.0634435
H    1.0257586  -0.6141459   4.3396503
O    0.8261632   0.9388807  -0.1234812
H    1.4246131   0.4606375   0.4500974
H    1.3708689   1.6127616  -0.5297219
O   -3.3444643  -1.0908239   0.7574940
H   -2.7636311  -0.3748365   1.0140989
H   -3.5883413  -1.5091014   1.5829752
O   -1.5861630  -4.8743878   0.2730896
H   -2.1942328  -5.0246023   0.9966489
H   -0.7204500  -5.0236314   0.6527192
O    1.0337410  -5.1794609   1.6666573
H    1.4201610  -6.0132371   1.9337678
H    0.6159264  -4.8440409   2.4596110
O    2.3062346  -0.8638874   1.4860000
H    2.3518419  -1.0299565   2.4273779
H    2.5388600  -1.7004182   1.0835664
O   -0.5321896  -1.9054035   1.7368939
H   -0.5307217  -2.6130566   2.3811580
H    0.3805261  -1.6213533   1.6908854
O   -1.9160136  -2.5922904  -0.6491156
H   -1.0648575  -2.1909965  -0.9073442
H   -1.7857718  -3.4716785  -0.2467485
H   -2.4208039  -2.0029527  -0.0574624
49
   Energy =    -932.3395285      kJ/mol
O   -2.7866844  -0.5256421   5.7339669
H   -2.0107041  -0.1191304   6.1192642
H   -2.4537997  -1.3067861   5.2925451
O    3.1565424   0.1156271   0.9756158
H    3.6710027  -0.4391938   0.3896503
H    3.4655809  -0.1107279   1.8526049
O    2.3235980   2.4389248   3.7991088
H    2.4606554   2.7010715   2.8889739
H    2.7553061   1.5878550   3.8709383
O    0.7896528  -1.0989990   4.7040018
H    0.4626948  -0.4883171   5.3643178
H    0.1100106  -1.7697520   4.6405343
O   -3.1550666   2.8034357   1.0949405
H   -3.4660212   3.4283232   0.4402083
H   -2.2062534   2.7800475   0.9722308
O    0.3421588  -0.2872492   1.9022491
H    0.5019760  -0.4558582   2.8306244
H    1.2154178  -0.2380018   1.5138619
O   -2.6727198   3.1454994   4.0253833
H   -1.7545902   3.1946221   4.2908571
H   -2.6527254   3.2459094   3.0738744
O    2.5314366   2.9842827   0.8750050
H    2.8685323   2.1075503   0.6918161
H    3.1072241   3.5698787   0.3836830
O   -0.3825396   2.5631079   1.4041548
H    0.4666935   2.9032709   1.1231858
H   -0.2088874   1.6528375   1.6431192
O   -1.6373815  -2.7521362   4.2444245
H   -1.8500784  -2.5932358   3.3249888
H   -1.8879588  -3.6635104   4.3942884
O    3.4430921  -0.3408169   3.8289596
H    2.6647987  -0.7339762   4.2233407
H    4.1629259  -0.6109074   4.3988208
O   -2.0359682  -1.8357985   1.4708623
H   -1.2102666  -1.3520811   1.4616075
H   -2.0191453  -2.3539650   0.6664546
O   -0.0287170   3.2382756   5.1753009
H    0.7518969   3.0210159   4.6660941
H    0.1714183   4.0865773   5.5704988
O   -0.3651631   0.7661047   6.6587527
H   -0.1539057   0.8849211   7.5845520
H   -0.2588417   1.6363730   6.2751121
O   -4.0849470   0.1933042   1.9413224
H   -3.8043208   0.9768151   1.4688704
H   -3.4358350  -0.4709793   1.7106012
O   -3.9649612   1.0617500   4.2610272
H   -4.0732340   0.6830453   3.3682532
H   -3.5278212   0.4305443   4.8632510
H   -3.4864388   1.9115961   4.2299868
49
   Energy =    -932.2475261      kJ/mol
O    1.3246844   0.9726715  -5.2254051
H    1.6685357   0.1317686  -4.9245730
H    2.0592236   1.5790105  -5.1323661
O    3.3548263   3.0791477  -5.0051513
H    3.4039683   3.6079395  -5.8012767
H    2.9976564   3.6727365  -4.3448989
O   -1.1150078   2.9964365  -0.4139228
H   -1.2219086   3.5605896   0.3516846
H   -1.5343020   2.1729296  -0.1651657
O   -2.0073618   0.2868562   0.0617456
H   -2.6504171  -0.1169694   0.6442025
H   -1.2254913  -0.2572105   0.1540564
O    3.6326605   2.4622572  -1.1260201
H    3.6631752   1.7712626  -0.4646226
H    4.2818040   2.1987590  -1.7779655
O    2.3346922   4.5568038  -2.6734504
H    2.6176411   5.4363041  -2.4239100
H    2.7644786   3.9789774  -2.0431714
O    0.5957325  -1.1072541  -0.4351258
H    0.4222033  -1.8084414  -1.0628800
H    0.7107430  -0.3254273  -0.9749135
O    2.1668404  -1.6781894  -4.3527859
H    2.6023221  -2.2538389  -4.9811446
H    2.8395956  -1.4824597  -3.7009104
O    3.3372144  -0.1154933   0.3453402
H    3.7447717  -0.5038065   1.1192661
H    2.4709812  -0.5200108   0.3022474
O    5.3067386   1.6318035  -3.3696472
H    6.2248071   1.7509126  -3.6121643
H    4.8177202   2.1032488  -4.0437775
O   -0.5437077   3.9845372  -3.0852327
H   -0.8629630   3.8286785  -2.1966184
H    0.3760415   4.2230072  -2.9710194
O   -1.8634421  -0.0152001  -2.8920785
H   -1.3999629  -0.8494461  -2.9632955
H   -2.0037077   0.1015479  -1.9526389
O   -0.2875306  -2.4684410  -3.0032132
H   -0.6173119  -3.3033962  -3.3347934
H    0.4940785  -2.2943945  -3.5272803
O    4.1240839  -0.8992328  -2.4410031
H    3.9200409  -0.7146031  -1.5244173
H    4.5825630  -0.1168117  -2.7467242
O    0.9625150   1.4132321  -1.7945464
H    1.8499450   1.7327930  -1.6326817
H    0.4000388   2.0044170  -1.2945741
O   -0.7765858   1.7611957  -4.2152479
H   -1.1859217   1.0796440  -3.6494591
H   -0.6682921   2.6031761  -3.7340751
H    0.0720994   1.4523285  -4.5847342
49
   Energy =    -932.1832384      kJ/mol
O    2.4161709   4.1165099  -0.5988187
H    2.2065637   3.7600513   0.2642301
H    3.2472367   3.7038522  -0.8331147
O    2.6601487  -3.7584261   0.3562174
H    2.1180700  -3.0068348   0.5951998
H    2.4222916  -4.4361658   0.9886288
O    4.3315493  -1.5527747  -2.5196655
H    3.7158439  -2.2734907  -2.6512961
H    4.6196248  -1.6465029  -1.6118777
O    3.5851954   0.6962196   0.6579224
H    3.9701683   1.2540932  -0.0176694
H    4.1333320  -0.0882430   0.6619153
O   -2.0131288  -0.4226821  -0.7824919
H   -1.3268095  -0.7959056  -1.3352317
H   -2.8118178  -0.5060084  -1.3030722
O    1.3694548  -1.2192811   0.7392725
H    0.6294056  -0.8963366   1.2529702
H    1.9949732  -0.4950037   0.7386927
O    1.3784704   1.1549653  -3.2121454
H    1.1400488   0.2955407  -2.8651645
H    2.3097899   1.0798414  -3.4191522
O    2.2458699  -3.6971710  -2.5670319
H    2.2393996  -4.5175178  -3.0598204
H    2.3705924  -3.9653588  -1.6568831
O    0.4903748  -1.3446918  -2.0289016
H    0.8903476  -2.1389428  -2.3825090
H    0.8297038  -1.2825173  -1.1362418
O    1.4604027   2.3721730   1.6383928
H    1.4617816   2.5064454   2.5859266
H    2.2011770   1.7878673   1.4781071
O    4.9480617  -1.8705616   0.3999988
H    5.7758214  -2.1962613   0.7529649
H    4.3355076  -2.5964611   0.5170400
O   -1.0958626  -0.3776257   1.9784118
H   -1.6301100  -0.5623659   1.2062058
H   -1.6404132  -0.6491202   2.7170637
O    4.2463746   0.9960978  -3.7083504
H    4.3719738   0.0977219  -3.4033964
H    4.6238378   1.0056196  -4.5877150
O    4.7351813   2.5494082  -1.3208192
H    4.6595898   2.1135727  -2.1694561
H    5.6225574   2.9076866  -1.3136520
O   -0.9158125   2.2148969  -0.1219768
H   -1.3079599   1.3542982  -0.2684064
H   -0.3409358   2.0909393   0.6330083
O    0.5727168   3.0499079  -1.8971997
H    0.8957537   2.3240858  -2.4637815
H   -0.0816958   2.7288620  -1.2484630
H    1.3111610   3.5116051  -1.4570616
49
   Energy =    -932.0742215      kJ/mol
O    2.1972680  -0.3591081  -4.0644961
H    2.2358717  -0.8170935  -3.2250854
H    3.0723125   0.0121903  -4.1753377
O    4.5198825   3.7198561  -3.3086182
H    5.0140402   4.4855982  -3.6006771
H    4.5573999   3.7605776  -2.3532201
O   -2.0674511   3.5788510  -1.1866772
H   -2.8394439   4.0820897  -1.4448035
H   -2.0947993   3.5718885  -0.2300922
O   -1.5072608   3.5151726   1.6142697
H   -2.0612655   3.4531021   2.3921368
H   -0.9212895   2.7611176   1.6766395
O    4.5576764   3.4901267  -0.3825278
H    3.7999880   3.6728646   0.1727797
H    5.3062184   3.8102160   0.1205416
O    0.7525398   4.3931875  -1.3148064
H   -0.1891740   4.2463776  -1.2283586
H    1.0698456   4.4503615  -0.4137518
O    0.5636285   1.4713643   1.4983000
H    0.4181611   0.6304426   1.9313602
H    0.7169557   1.2452059   0.5811335
O    2.4501304  -1.5728421  -1.3619761
H    2.8616089  -2.4158471  -1.1725577
H    3.1162214  -0.9245295  -1.1342375
O    2.1581881   3.9323293   1.2450743
H    2.0344892   4.5051474   2.0016648
H    1.6944836   3.1275124   1.4755068
O    4.8074687   0.9439667  -4.1388219
H    5.4940718   0.7674930  -4.7816940
H    4.7940535   1.8974712  -4.0581970
O    1.6261806   3.6847600  -3.9219072
H    1.3058868   4.0652914  -3.1043138
H    2.5793565   3.7072576  -3.8394403
O   -1.3513068   1.1225413  -2.5528036
H   -1.6281937   1.8986429  -2.0661300
H   -1.0383426   0.5173227  -1.8807803
O   -0.3485620  -0.8681575  -0.6508342
H   -0.8275845  -1.6948165  -0.7058218
H    0.5426958  -1.0892942  -0.9202955
O    4.3346037   0.6599966  -1.2329408
H    4.5920118   1.4929523  -0.8382546
H    4.6403950   0.7189816  -2.1378517
O    1.5319651   1.5271446  -1.3063847
H    2.4786564   1.3947929  -1.3523187
H    1.4196810   2.4759036  -1.3620613
O    0.5197972   1.4704550  -4.1374475
H   -0.2004206   1.3514500  -3.4899061
H    0.9491052   2.3406471  -4.0342681
H    1.1703473   0.7453157  -4.0813846
49
   Energy =    -932.0692181      kJ/mol
O    0.7698922   2.2577039  -0.0393180
H    0.7208871   1.6680833   0.7128771
H    1.6970102   2.4857001  -0.1050538
O   -1.8630266   3.4259841   0.1840943
H   -2.2834423   3.2792798  -0.6630065
H   -0.9353158   3.2538420   0.0241850
O   -1.9443104  -2.0430024  -1.1365624
H   -1.5463356  -1.2366060  -1.4639647
H   -1.9896983  -2.6157132  -1.9019339
O   -3.2303937   4.5689412   2.4541410
H   -3.2532014   5.5213359   2.5451098
H   -2.6875550   4.4149988   1.6811732
O   -0.7540897   0.7845409   4.8548812
H   -0.4534428   0.5740947   5.7387223
H   -1.3935959   0.1025271   4.6505770
O   -0.9335060  -2.2429465   1.5454765
H   -1.2169577  -2.3059359   0.6335890
H   -0.5741934  -3.1072114   1.7449556
O   -5.4900762   1.3919144  -1.1290806
H   -6.4033215   1.2942175  -1.3979477
H   -5.5338372   1.8703381  -0.3014049
O   -0.0270481   0.4364775   2.0491591
H   -0.0541186   0.5313012   3.0010661
H   -0.1784853  -0.4961111   1.8968554
O   -1.0088247   0.5668224  -1.7324880
H   -1.6714090   1.2055872  -1.9948101
H   -0.3352791   1.0864986  -1.2941683
O   -5.1996791   2.5881023   1.4088944
H   -5.2576004   1.9539827   2.1233094
H   -4.7050012   3.3197555   1.7774438
O   -3.1052216   2.5702363  -2.2640606
H   -3.9537866   2.2172086  -1.9973021
H   -3.2747258   2.9901728  -3.1071342
O   -3.1839192   2.5285260   4.5497635
H   -2.3102310   2.1574583   4.6715374
H   -3.0522458   3.2578177   3.9442498
O   -5.0796980   0.5927024   3.6127097
H   -4.5008294   1.2114617   4.0575684
H   -5.7825252   0.4279199   4.2409866
O   -2.5897840  -1.0638203   3.6849149
H   -2.3319612  -1.5491977   2.9014691
H   -3.4676099  -0.7381206   3.4869434
O   -3.7232097  -0.3597709   0.4376032
H   -3.2448539  -0.9397832  -0.1545225
H   -4.3660197   0.0761990  -0.1214825
O   -2.3444015   1.3530485   1.5611589
H   -1.4888232   0.9553718   1.8102062
H   -2.2185525   2.1499773   1.0122945
H   -2.9210904   0.7036467   1.1163074
49
   Energy =    -932.0379777      kJ/mol
O   -2.4043262  -0.0387379   1.9771924
H   -2.3852009  -0.4945351   1.1359228
H   -2.1116167   0.8496988   1.7750718
O    3.9053906   0.8455036  -2.5588876
H    3.0612235   0.6228995  -2.9509087
H    4.3089387   1.4469123  -3.1844335
O    0.4911736  -2.8278421  -0.2614557
H    0.7756787  -3.1375621  -1.1210961
H    1.2199080  -2.2937500   0.0540488
O    1.2910895  -0.0781162  -3.2435850
H    1.2689297  -1.0326358  -3.1783729
H    0.5993355   0.2185588  -2.6525591
O    2.6452603  -2.1547352   3.3904872
H    2.9210232  -1.9492420   2.4974146
H    3.4240125  -2.5295520   3.8014723
O    2.2578911   1.3568203  -0.0784707
H    1.3915762   1.2054642  -0.4558844
H    2.8426582   1.4093130  -0.8342109
O    0.0179390  -3.2932952   2.6263733
H    0.9225430  -3.1659686   2.9115589
H    0.0695165  -3.3212417   1.6711718
O    2.9444310  -1.4219108   0.6563971
H    3.5209792  -1.6771811  -0.0635200
H    2.7352434  -0.5044654   0.4820819
O    4.3720904  -1.9773204  -1.8922654
H    5.2644327  -2.2991554  -2.0187520
H    4.3996616  -1.0696540  -2.1943130
O   -1.2926669   2.5701095   1.3116313
H   -1.7400154   3.4035954   1.4566547
H   -0.4565301   2.6644363   1.7675139
O   -0.4682082   0.9737324  -1.0691028
H   -0.8180472   1.6253786  -0.4617964
H   -1.0098632   0.1978281  -0.9261565
O    1.0155515   0.1447375   4.1485992
H    1.7177462  -0.4773989   3.9596012
H    1.2182304   0.9068089   3.6063633
O    1.8101302  -3.0280399  -2.9068106
H    1.8514123  -3.6293393  -3.6501720
H    2.7250902  -2.8322785  -2.7058705
O   -2.0273487  -1.4525655  -0.5128920
H   -2.6675932  -1.9676391  -1.0034400
H   -1.2556634  -2.0161636  -0.4608317
O    1.4386843   2.4574439   2.4382029
H    1.9674251   3.2019058   2.7246656
H    1.8407532   2.1805936   1.6150712
O   -0.9686370  -1.2216735   3.5902283
H   -1.5631871  -0.7621083   2.9677368
H   -0.6489128  -2.0650895   3.2179228
H   -0.2259778  -0.6488564   3.8595304
49
   Energy =    -931.9477279      kJ/mol
O    0.1413811   3.4304507   0.9096517
H    0.5238215   3.7427451   0.0898573
H   -0.4251729   2.7046971   0.6485971
O    4.0197070   2.7956803  -1.1830527
H    3.4968199   2.0807865  -0.8206067
H    4.7450907   2.3594864  -1.6296003
O    5.1051622   0.4573553   1.3588595
H    4.2309985   0.7035065   1.0570340
H    5.6087429   0.3288207   0.5552821
O    3.9087805  -1.3074308   3.3002848
H    4.5082020  -0.7735787   2.7791830
H    4.4604367  -1.6914207   3.9815177
O    2.4726203  -0.0734418  -3.4281183
H    2.9151864  -0.7455313  -2.9101587
H    2.4523097  -0.4299060  -4.3160214
O    5.8996090   0.3097630  -1.5388524
H    5.3362140  -0.4512219  -1.6779183
H    6.7098876   0.0956369  -2.0008589
O    2.3513282  -1.9395268   0.8653143
H    2.8640185  -1.9242230   1.6732535
H    1.4407930  -1.9142584   1.1588079
O   -1.3820271   1.0070706   0.0498472
H   -0.8861143   1.0519286  -0.7674101
H   -2.2980343   1.0574065  -0.2226385
O    3.9117181  -1.8707196  -1.6003592
H    4.1256655  -2.7706160  -1.8458472
H    3.4103920  -1.9562405  -0.7896746
O    1.4848890   4.1891038  -1.5709978
H    2.4067077   3.9364181  -1.5235479
H    1.4936852   5.0503512  -1.9881630
O    4.1370719   3.4405611   1.7155467
H    4.1795777   3.3780351   0.7615367
H    4.8078206   2.8324639   2.0256519
O    1.6459952   0.5461479   3.4580006
H    2.3976493  -0.0433376   3.5160898
H    0.9766913   0.0367354   3.0015112
O   -0.2787563  -0.9975841   1.8737856
H   -0.9959386  -1.4648138   2.3018010
H   -0.7126387  -0.3717053   1.2942400
O    0.5121911   1.4540845  -2.0103462
H    0.7855464   2.3653771  -2.1136608
H    1.0797406   0.9647281  -2.6055513
O    2.3228848   0.9215903   0.2486853
H    1.6635324   1.0609315  -0.4307923
H    2.2617799  -0.0110846   0.4541969
O    1.8840154   2.8335786   2.5569361
H    1.2016796   3.0349427   1.8890619
H    1.8146634   1.9111746   2.8676560
H    2.7787451   3.0276149   2.2193058
49
   Energy =    -931.9116970      kJ/mol
O   -2.3422537  -1.6556873   1.5361085
H   -1.5501279  -1.2122523   1.8390168
H   -2.0625664  -2.5544677   1.3634238
O   -0.5438699  -3.4748610  -3.4749591
H   -0.8924405  -2.8776053  -4.1364994
H    0.3740149  -3.2204142  -3.3822468
O    2.0716039   0.4429881  -1.8669778
H    2.1445230   0.8572573  -2.7265795
H    2.1187308  -0.4954605  -2.0484841
O    1.0685794  -2.5982093   0.4124859
H    0.4126678  -3.2593211   0.6328546
H    0.9989432  -1.9490345   1.1121816
O   -2.3246818  -1.4843693  -4.7611037
H   -2.7571189  -1.3074132  -5.5962898
H   -1.9261213  -0.6495416  -4.5160249
O   -0.8469469  -1.2521815  -1.4483424
H   -0.8956588  -1.9804180  -2.0673334
H   -0.2372917  -1.5512522  -0.7740068
O   -2.2831626   1.5886806  -0.9954645
H   -1.4457850   1.6481037  -0.5359877
H   -2.0456347   1.5415207  -1.9213197
O    1.7084721   1.8572882  -4.4500864
H    1.8254913   2.8070117  -4.4365590
H    2.0906605   1.5806064  -5.2826911
O   -0.9033350   0.7533900  -3.5837370
H   -0.6420859   0.1823254  -2.8615976
H   -0.0837609   1.1386802  -3.8930931
O   -1.3038881  -4.3001196   0.8551923
H   -1.4337058  -5.0692514   1.4096604
H   -1.7122903  -4.5337996   0.0218542
O    2.1023093  -2.5584272  -2.3027443
H    1.8780448  -2.6880694  -1.3814683
H    2.9545999  -2.9818049  -2.4037563
O   -2.4646327  -4.7375347  -1.7872905
H   -1.7789283  -4.4760983  -2.4015476
H   -2.7936934  -5.5665453  -2.1341502
O    0.4457915   1.6443769   0.1713929
H    1.0095113   1.2610913  -0.5002941
H    0.8568939   2.4832405   0.3791281
O    0.2085121  -0.4068112   2.2186550
H    0.3121155   0.3501651   1.6423699
H    0.4532718  -0.0833560   3.0854425
O   -3.8334695  -2.1250717  -2.3071819
H   -3.4223589  -1.8949422  -3.1401764
H   -3.5176352  -3.0088901  -2.1201927
O   -3.4149041  -0.5611429  -0.4139974
H   -3.5215645  -1.1661159  -1.1721641
H   -2.9696934  -1.0039055   0.3329526
H   -2.9452872   0.2537427  -0.6740110
49
   Energy =    -931.8579759      kJ/mol
O    3.7740830   2.2546940  -0.1416535
H    3.4901692   2.5627777  -1.0020771
H    4.5915121   2.7242333   0.0232523
O    2.3570260   2.3720656  -2.7571846
H    1.9623836   2.9748509  -3.3870723
H    2.5755490   1.5959819  -3.2727359
O    0.8571974  -2.1054498   0.3654954
H    1.1386621  -3.0074383   0.5173035
H    1.6386973  -1.6630123   0.0348020
O    0.7439436   4.1409196  -4.3270647
H    0.0600412   4.4859510  -3.7534079
H    0.8814306   4.8296540  -4.9771366
O   -1.0667402   4.2217609   0.4673672
H   -1.0376060   4.4528698  -0.4608521
H   -0.2123673   3.8280891   0.6432106
O   -0.2791672  -0.0196039   2.0187584
H    0.0497204  -0.8082373   1.5877809
H   -0.5417390  -0.3146973   2.8904390
O    0.2796494  -1.1422274  -4.5121258
H   -0.1025447  -0.2750448  -4.6454418
H   -0.1249138  -1.6885195  -5.1857316
O    1.0801102   2.2423552   0.9245407
H    2.0321463   2.1718628   0.8573890
H    0.8198708   1.4835471   1.4463998
O    2.8214916  -0.4524806  -0.8517835
H    3.2784007   0.3416069  -0.5751784
H    2.9120419  -0.4615125  -1.8044483
O   -0.6779322   1.5198836  -4.4331816
H   -1.4011398   1.6647615  -3.8234010
H   -0.2858962   2.3850717  -4.5498369
O    2.9254277  -0.2369247  -3.7841950
H    3.6114526  -0.6160743  -4.3332548
H    2.1130064  -0.6141114  -4.1211713
O   -1.4784461   4.6363051  -2.5150487
H   -2.1103357   5.3542548  -2.5484410
H   -2.0159028   3.8446535  -2.4983351
O   -2.7693784   2.0290983  -2.4722237
H   -2.6201430   1.7197809  -1.5789696
H   -3.6737454   1.7814238  -2.6636107
O   -2.2173548   1.4820092   0.2922426
H   -1.7072561   0.9168553   0.8721147
H   -1.9182598   2.3677287   0.4969238
O   -0.5072522  -0.5851044  -1.7373894
H   -0.2744441  -0.9232361  -2.6018653
H   -0.1143629  -1.2054622  -1.1236749
O    0.3197602   1.7237989  -1.4110795
H   -0.0019323   0.8128735  -1.5486092
H    0.5573467   1.8786986  -0.4774070
H    1.0655906   1.9299333  -2.0055803
49
   Energy =    -931.7667301      kJ/mol
O    1.8516501   1.3348485  -2.4848317
H    1.5472060   2.1629714  -2.1141869
H    1.1670472   0.7053206  -2.2592995
O    0.8647271   0.4036023   4.3110769
H    1.1124718  -0.0632447   3.5132500
H    0.2326618   1.0598016   4.0182506
O    1.8724269   4.2798764   3.7434874
H    1.8627070   5.0330548   4.3338086
H    2.3380121   3.5999937   4.2301507
O   -0.0750693   1.5725364   0.5755061
H    0.2576953   2.3190046   0.0776063
H   -0.3713326   1.9497705   1.4036207
O    5.7993480  -1.4893930   1.4301343
H    5.4691001  -0.7745118   1.9739471
H    6.7224416  -1.5665953   1.6705283
O    1.8767117  -0.3687423   1.5668070
H    1.8518206  -1.1141325   0.9671194
H    1.2975572   0.2798307   1.1670767
O    4.3059457   0.6887845   2.6967927
H    3.4921337   0.3041281   2.3718300
H    4.0675535   1.0791155   3.5374247
O    3.1134724   2.0062423   5.1147663
H    3.4154958   1.8525433   6.0097577
H    2.3649855   1.4191248   5.0103076
O    4.5041982   2.3578803   0.3432071
H    4.4895184   1.8494033   1.1538161
H    3.9739239   3.1309448   0.5356432
O   -0.2502782  -0.4916193  -1.4486431
H   -0.4183526   0.1204382  -0.7324114
H   -1.1097699  -0.6425697  -1.8415035
O   -0.6259017   2.7586508   3.1881903
H    0.0754230   3.3678626   3.4180945
H   -1.4100006   3.1338077   3.5885620
O    1.7288980  -2.4522838  -0.5490838
H    1.0114277  -1.9809126  -0.9720457
H    1.4424935  -3.3653641  -0.5386862
O    2.8155741   4.6621022   0.9925192
H    3.3001431   5.4866674   0.9588101
H    2.5217078   4.5938267   1.9007220
O    1.0222517   3.7271260  -1.0780107
H    0.5801916   4.4523565  -1.5190037
H    1.6207984   4.1500077  -0.4625725
O    4.3880739  -1.4375164  -1.0412264
H    4.8758018  -1.5446014  -0.2248284
H    3.5579836  -1.8874756  -0.8852198
O    4.1281785   0.9308653  -1.6157565
H    4.2582090  -0.0095717  -1.3902441
H    3.2376759   1.0876055  -1.9826668
H    4.3014794   1.5069165  -0.8474353
49
   Energy =    -931.7062111      kJ/mol
O    3.2234785   0.7135396  -0.7364505
H    2.8786438   0.3531528   0.0802879
H    3.0434090   1.6517065  -0.6792745
O    1.1147937   4.0732191  -3.0608011
H    0.1810186   3.9212541  -2.9165030
H    1.1505339   4.8895722  -3.5589391
O   -1.6403182   0.8909952  -4.5546709
H   -2.0568238   0.8619906  -5.4157940
H   -1.8209606   0.0325935  -4.1720926
O   -2.1089783  -1.6024583  -3.1214817
H   -2.6693750  -2.3494847  -3.3306669
H   -2.4345424  -1.2873069  -2.2785471
O    0.3619271   2.2284560   1.2483725
H    0.9177998   2.8799588   0.8212883
H   -0.5310015   2.5326438   1.0871290
O   -1.5171388   3.0895188  -2.6148807
H   -2.0504128   2.9922236  -1.8262086
H   -1.8727013   2.4442477  -3.2256604
O   -2.4979334  -0.3351760  -0.4277816
H   -1.6045868  -0.0815177  -0.6589538
H   -2.3967295  -1.1545672   0.0561678
O    0.9297649  -2.7011739   0.5139846
H    1.2428123  -1.9066081   0.9458616
H    1.5929888  -3.3608608   0.7159710
O   -2.4812342   2.5799190   0.1740377
H   -3.2313058   2.9756308   0.6174969
H   -2.6970414   1.6489867   0.1226218
O    2.3742650   3.5221611  -0.4865625
H    3.0113329   4.2032842  -0.2719301
H    2.0256590   3.7803563  -1.3395925
O    1.2509303   1.3779543  -4.3482070
H    0.3195557   1.2163155  -4.4974237
H    1.2892010   2.2780280  -4.0253233
O    0.6957094  -2.1945260  -2.3592423
H    0.6899217  -2.3948470  -1.4234596
H   -0.2221069  -2.0301949  -2.5747879
O   -1.9834039  -2.9973363   0.5678932
H   -2.3519228  -3.5967355   1.2165578
H   -1.0376045  -3.0481358   0.7047666
O    1.8230868  -0.2055712   1.7278801
H    1.2633972   0.5706476   1.7187577
H    2.2089993  -0.2124392   2.6035944
O    0.0418456   0.8151652  -1.3641047
H   -0.3653708   1.5098335  -1.8812720
H    0.2717362   1.2362891  -0.5360611
O    2.2328672  -0.2973248  -2.7924180
H    1.6076178  -1.0203585  -2.5962774
H    1.8284576   0.3727540  -3.3751982
H    2.5764105   0.1063035  -1.9731209
49
   Energy =    -931.6801250      kJ/mol
O   -3.1009587  -4.2220259   0.0366579
H   -2.6170536  -4.5199155  -0.7333739
H   -3.9693824  -3.9986494  -0.2976988
O   -2.6362397   1.5220508  -5.0797328
H   -3.2167859   2.1069857  -5.5662186
H   -2.7170000   0.6790908  -5.5255439
O   -0.0227171  -1.1310614  -4.3745712
H    0.1260541  -0.1880252  -4.3082305
H   -0.8302731  -1.2111423  -4.8818104
O   -3.5224028  -2.6443463  -3.2892890
H   -4.2534710  -2.7583508  -2.6823347
H   -2.9033848  -3.3342173  -3.0510749
O   -1.2992109   0.8701325   1.5465382
H   -0.5163267   0.9560666   2.0901915
H   -0.9990896   1.0723249   0.6605943
O   -3.1773908   0.1612960  -2.4889183
H   -3.1785855  -0.7494566  -2.7828224
H   -3.1482040   0.6737003  -3.2966566
O   -0.1395930  -1.6203682  -0.4168726
H   -0.1822340  -0.7407151  -0.7913634
H    0.1823227  -2.1696333  -1.1313860
O    0.1051413   1.8515446  -4.0647350
H   -0.7404244   1.9701031  -4.4969546
H    0.6862031   2.4751273  -4.4998936
O   -0.6802479   1.0729610  -1.2749059
H   -0.2087021   1.4962694  -1.9920570
H   -1.5070239   0.7905592  -1.6654721
O   -5.4580405  -2.8379287  -1.0449147
H   -5.2392141  -2.0299286  -0.5811237
H   -6.4018306  -2.9370812  -0.9213016
O   -2.6820564  -1.3141040  -5.7329378
H   -2.8241900  -1.7989488  -6.5456954
H   -3.0771543  -1.8618797  -5.0549328
O   -4.1310713  -0.4843369   0.0970107
H   -3.8823778  -0.0942765  -0.7407576
H   -4.1947269   0.2580966   0.6975037
O    0.7437848  -3.2520961  -2.6775036
H    1.6562158  -3.5056104  -2.8155300
H    0.5821930  -2.5728285  -3.3319767
O   -1.6848992  -4.7770568  -2.4398206
H   -0.8183854  -4.3795777  -2.5235784
H   -1.5819303  -5.6554750  -2.8053750
O   -4.0543458   1.7161982   1.9068135
H   -3.1089475   1.6021551   2.0020372
H   -4.3537161   1.9732093   2.7786930
O   -2.2562368  -2.0017448   0.7759089
H   -2.9240004  -1.3181877   0.5783557
H   -2.5738655  -2.8901273   0.5267620
H   -1.4029222  -1.7976597   0.3488386
49
   Energy =    -931.6377509      kJ/mol
O    1.2668853   6.2688449   2.7576213
H    1.5236761   7.1430507   3.0503222
H    1.7481420   6.1386807   1.9407367
O   -1.6642844   2.8837881   3.4672737
H   -1.3328934   2.0572929   3.1166501
H   -2.3989695   2.6298478   4.0254882
O   -1.9674899   4.6320046  -1.1880532
H   -2.8502507   4.9456279  -1.3835654
H   -1.8199028   4.8843334  -0.2767906
O    1.1758078   3.4999294   3.6204397
H    1.2482923   4.4533909   3.5816004
H    0.2479367   3.3368178   3.7886688
O    4.6044421   3.6720525  -0.3632693
H    5.5466366   3.7352392  -0.5186018
H    4.4945880   2.8484972   0.1116413
O    0.7543731   5.1229878  -2.1499682
H    0.7340980   5.6185335  -2.9684269
H   -0.1667378   5.0016711  -1.9204289
O   -0.4689544  -0.5229951  -0.1342019
H   -0.8674557  -1.3529149  -0.3955083
H    0.3905716  -0.5269237  -0.5549760
O    2.3132988   5.2707949   0.2510659
H    3.1703327   4.9253308   0.0020702
H    1.8431936   5.3652618  -0.5771420
O   -1.1118981   4.9824900   1.5001120
H   -1.3989568   4.3553056   2.1635035
H   -0.4858373   5.5442893   1.9564899
O    2.6286541   0.9792906   3.5218250
H    3.0785491   0.6669521   4.3066118
H    2.3148203   1.8522538   3.7569735
O   -0.1270738   0.7263761   2.4545930
H    0.7556376   0.5641261   2.7867779
H   -0.1866589   0.1931286   1.6621613
O    3.9222755   1.1875629   0.8820617
H    3.3670604   0.6756213   0.2942665
H    3.5413000   1.0526595   1.7495351
O    2.1698934  -0.0536294  -1.2290791
H    2.6469853  -0.6000649  -1.8532929
H    2.1918196   0.8229944  -1.6123559
O    2.4722809   2.6425055  -2.2065310
H    3.2152075   3.0205882  -1.7364622
H    1.8183389   3.3410403  -2.2226646
O   -0.3441416   2.3490410  -0.4548511
H   -1.0990507   2.8843946  -0.6984904
H   -0.6855541   1.4557441  -0.4186644
O    1.4093004   3.0552962   1.1059921
H    1.1828838   3.1586585   2.0495160
H    0.6449682   2.7346335   0.5910579
H    1.7648185   3.8843287   0.7338393
49
   Energy =    -931.5522246      kJ/mol
O    3.2772791   3.2261126  -2.2806865
H    3.8628623   3.8271514  -2.7407907
H    2.6088330   3.0007689  -2.9274100
O   -0.6841146  -3.5308985   0.0886416
H   -1.1418098  -3.1362237   0.8306646
H   -0.8315359  -4.4711584   0.1887894
O    2.5753193  -1.1050705   2.8787683
H    2.8597879  -1.5171625   3.6943105
H    3.1173463  -0.3197905   2.8053289
O    3.7604739   1.5758169   2.4743330
H    4.4293630   2.0018935   3.0099610
H    2.9817261   2.1209164   2.5851021
O    1.1988870   2.9548602   2.5533454
H    1.1652238   3.2554512   1.6454010
H    0.8573722   3.6900613   3.0619692
O    0.0406447   0.2628524   2.2086905
H    0.8168086  -0.2350155   2.4647149
H    0.2776254   1.1758900   2.3701025
O    1.2125473   3.6191798  -0.1950681
H    0.4123780   3.4839019  -0.7022960
H    1.9147909   3.5968626  -0.8448429
O    0.8351843   2.5837126  -3.8324435
H    0.5886662   2.9061601  -4.6991082
H    0.1004608   2.8254976  -3.2689077
O   -1.7812116  -2.0237919   2.2317510
H   -1.2986548  -1.2030283   2.3283797
H   -2.6288187  -1.8531367   2.6419831
O   -1.2986149  -1.6842521  -2.0879925
H   -1.1092843  -2.3925298  -1.4728925
H   -2.0580915  -1.9925108  -2.5819795
O    1.8853490  -2.2029013   0.3133863
H    2.1149899  -2.0719772   1.2331554
H    1.0783169  -2.7166231   0.3386919
O    3.9063603   1.1134444  -0.4067567
H    3.9833898   1.4451921   0.4875928
H    3.8612107   1.8994480  -0.9508257
O   -1.1783282   3.0250277  -1.8273840
H   -1.3513733   2.2269493  -1.3284076
H   -1.9882559   3.5302875  -1.7597012
O    1.0296921  -0.1815078  -2.9401396
H    0.1823234  -0.6216289  -2.8760218
H    0.8321907   0.6598903  -3.3511062
O   -1.4900586   0.6396275  -0.2936894
H   -0.9705281   0.4502112   0.4873745
H   -1.4807724  -0.1775729  -0.7916337
O    1.6522133   0.0927009  -0.5601800
H    1.6901724  -0.7957903  -0.1585234
H    2.5090886   0.5532437  -0.4836906
H    1.3544664   0.0496978  -1.4884489
49
   Energy =    -931.5217647      kJ/mol
O   -3.1362397  -4.6166801   1.3503745
H   -2.1824512  -4.6123622   1.2721428
H   -3.4445413  -4.9420291   0.5048277
O   -0.9381365  -0.7755950  -4.8552417
H   -0.3638308  -1.5242379  -4.6953726
H   -1.1317855  -0.8177793  -5.7914958
O    0.6598712  -0.8948277  -1.4942864
H    0.7366396  -1.5466832  -2.1907362
H    0.5158099  -0.0682442  -1.9545660
O   -1.2866982  -4.1824410  -1.8263722
H   -2.0899985  -4.6997674  -1.7722111
H   -0.9100861  -4.2320181  -0.9479892
O   -2.2189471   2.6515707  -1.7672594
H   -2.1322493   3.5796073  -1.5502736
H   -1.4294457   2.4478727  -2.2683043
O   -2.7605021  -1.7656494  -2.6909755
H   -2.2076014  -2.4634362  -2.3399118
H   -2.2595645  -1.4090324  -3.4242811
O   -2.0118689  -0.7653524   1.7955030
H   -2.2662856  -0.3144094   0.9906590
H   -1.1052700  -1.0320103   1.6444295
O    0.0297606   1.4898112  -3.2540912
H    0.7154922   1.9987054  -3.6861213
H   -0.2846261   0.8893032  -3.9296669
O   -3.2252823   0.2263115  -0.6078372
H   -2.9669472   1.0866729  -0.9378257
H   -2.9837635  -0.3808953  -1.3069937
O   -3.9464889  -5.3928881  -1.3412266
H   -4.5297205  -4.7182289  -1.6883968
H   -4.3816376  -6.2183170  -1.5537445
O    0.5619031  -2.9533692  -3.6715129
H    0.0170099  -3.5377068  -3.1447376
H    1.2916808  -3.5012807  -3.9597293
O   -5.3417934  -3.0243347  -2.3292963
H   -5.9596402  -2.9066374  -3.0505896
H   -4.5535915  -2.5602940  -2.6108195
O    0.6993137  -1.6707576   1.2178066
H    1.4480210  -1.2959602   1.6812887
H    0.7964231  -1.3626083   0.3169931
O   -0.2733095  -4.3755676   0.9287035
H    0.1127601  -3.5198616   1.1146301
H    0.3445910  -5.0035373   1.3024739
O   -5.4617936  -1.4514335   0.2067042
H   -5.5950324  -1.9984262  -0.5671806
H   -4.9049406  -0.7355976  -0.0988200
O   -3.9032420  -2.3408575   1.9255448
H   -3.1383144  -1.7357753   1.9563176
H   -4.5745267  -2.0315606   1.2884437
H   -3.6242404  -3.2553717   1.7305894
49
   Energy =    -931.4820344      kJ/mol
O   -1.4051660   3.6753568   1.5687000
H   -1.8331601   4.2327333   2.2183182
H   -1.1428351   2.8955948   2.0575814
O   -2.6943244  -0.5465503   1.3530553
H   -2.7990971   0.2113942   0.7782560
H   -3.5415742  -0.6355637   1.7890549
O   -2.0982680   1.6779709  -3.1766150
H   -1.4645324   2.3336163  -3.4670622
H   -2.7474754   1.6446070  -3.8789453
O   -0.6273475   1.1635943   2.7034095
H   -1.2499275   0.5222935   2.3613879
H    0.1612814   0.6551761   2.8916293
O    3.1756472   3.7402536  -0.3444062
H    3.2692958   2.9356257   0.1651574
H    3.9431505   4.2622112  -0.1112748
O    0.0877479   3.5317831  -3.5533283
H    0.1096918   3.8078923  -2.6372860
H    0.1639811   4.3457475  -4.0508237
O    1.3649309  -1.8815790   0.5331351
H    1.8830730  -1.6815932  -0.2462144
H    0.5029529  -2.1205902   0.1929603
O    0.3281087   3.7982426  -0.6577568
H   -0.1766766   3.9838020   0.1338307
H    1.2302912   4.0143691  -0.4227943
O   -2.7197397   1.7541198  -0.3222818
H   -2.3680771   2.5300604   0.1137238
H   -2.5386808   1.8983155  -1.2508703
O    1.8547594  -0.4567620   2.9475766
H    1.6535021  -1.0999418   2.2681161
H    2.1596050  -0.9791214   3.6892377
O   -1.3303145  -2.3273471  -0.4953706
H   -1.8679471  -1.8581128   0.1422983
H   -1.7678446  -3.1717002  -0.6025452
O    2.9329442   1.0658805   0.6987193
H    2.7572714   0.5894018   1.5098656
H    3.2337689   0.3944278   0.0867494
O    3.1614172  -0.8164745  -1.4964812
H    3.7857812  -1.2760058  -2.0575978
H    2.8468061  -0.0893882  -2.0333392
O    2.3549554   1.7798162  -2.4675939
H    1.7021174   2.2107926  -3.0188771
H    2.7512639   2.4911702  -1.9648353
O   -0.1929736  -0.1822337  -2.0538513
H   -0.8806317   0.3061075  -2.5060686
H   -0.6475725  -0.9257391  -1.6583885
O    0.5236370   1.2750975  -0.1594841
H    0.2502621   0.6958738  -0.8956578
H    1.4370571   1.0811936   0.1238013
H    0.4166337   2.2169959  -0.3909217
49
   Energy =    -931.4341189      kJ/mol
O    1.0038439   3.3550791   0.3891706
H    1.1370262   3.0691971  -0.5143698
H    1.8531565   3.7052050   0.6573705
O    4.9085341   1.7967374   3.1162550
H    4.7562090   2.4203707   2.4065158
H    5.4320838   2.2821670   3.7535188
O    2.7819034  -2.0016808   3.4167112
H    2.8791922  -2.5449128   4.1985585
H    2.0887660  -2.4282582   2.9132794
O    0.7264561  -3.1024885   1.6699350
H    0.0851564  -3.7900098   1.8485420
H    1.2518501  -3.4466113   0.9478603
O    3.4929715  -1.9689302  -2.4937301
H    4.2634192  -1.5462237  -2.1148097
H    3.7794670  -2.2568137  -3.3602719
O    4.8943867  -0.8085919   1.6996561
H    4.3350974  -1.3584450   2.2480249
H    5.0585353  -0.0292918   2.2303140
O    2.4867472  -3.8424263  -0.4328818
H    2.8143386  -3.2870896  -1.1400850
H    2.7202743  -4.7316154  -0.6986994
O    1.7501079   2.4728221  -2.3605460
H    2.7036904   2.4019719  -2.3994286
H    1.5179391   3.0028932  -3.1227622
O    5.6365196  -0.5452077  -1.0963316
H    6.5581917  -0.7823515  -1.1970027
H    5.4601730  -0.6599416  -0.1627421
O    4.1020907   3.2772169   0.7275950
H    4.6452726   3.5270315  -0.0196649
H    3.7028482   2.4474719   0.4668653
O    2.1645958   0.8544509   3.5903876
H    2.3193259  -0.0896410   3.6148902
H    3.0355412   1.2374045   3.4871802
O   -0.2823540  -0.5530852   0.6346408
H   -0.0215479  -1.4009729   0.9936921
H    0.0901090  -0.5413390  -0.2468265
O    1.1478083  -0.3605326  -1.8345276
H    1.8428525  -0.8775293  -2.2413190
H    1.2549536   0.5164501  -2.2023219
O    4.6346942   2.0452578  -2.2425530
H    4.9525629   1.2294341  -1.8562339
H    5.2599399   2.2394194  -2.9405647
O    2.8210630   0.7432087   0.3391677
H    3.3818417   0.0896041   0.7565159
H    2.3499605   0.2576516  -0.3376986
O    0.4471557   1.4439171   1.8969177
H    1.1590044   1.2307238   2.5293777
H    0.7079799   2.1718990   1.3017718
H    0.1728215   0.6548013   1.3927129
49
   Energy =    -931.3351212      kJ/mol
O    0.7483692  -0.5226682   4.2155464
H    1.5593456  -0.9254174   4.5253232
H    0.9412949   0.4142918   4.1884005
O    6.9749482   0.1693914   0.6357406
H    6.2782647  -0.4150714   0.9338792
H    7.7668415  -0.3671587   0.6652388
O    3.7321937   2.7540365   0.3612006
H    3.8680090   1.9930565  -0.2029935
H    4.5095869   2.7807917   0.9186906
O    4.0567738   0.8797328   3.5682617
H    3.2757018   1.4294895   3.6278048
H    4.7397698   1.4678370   3.2465457
O    1.5489425  -3.0672704  -1.4413254
H    1.4362402  -2.1717566  -1.7594521
H    1.1245021  -3.6120933  -2.1037976
O    4.3971387  -1.0274295   1.3508165
H    4.1673858  -0.4058386   2.0412437
H    4.1519307  -1.8815538   1.7060572
O    1.3950478  -0.1913405  -2.0949579
H    1.2068963   0.1807621  -2.9563462
H    2.3210180   0.0006378  -1.9480743
O    4.0993001   0.2436693  -1.2468981
H    4.1834509  -0.2738785  -0.4463269
H    4.9746530   0.2310748  -1.6334855
O    0.0592697   0.4815754   0.3923182
H    0.4775892   0.2906678  -0.4469758
H    0.3685554   1.3580491   0.6203259
O    3.4407778  -1.5618208   4.9473299
H    3.7594843  -1.6265408   5.8473792
H    3.8208263  -0.7482146   4.6164834
O    6.0739456   2.4538980   2.1853744
H    6.7337003   3.1110051   2.4062480
H    6.5565523   1.7821922   1.7039666
O    3.5393408  -3.5062259   2.7785317
H    3.9607654  -4.3390405   2.9898902
H    3.5154360  -3.0320927   3.6094816
O    1.0551461   3.0943089   1.1882579
H    0.7005373   3.9137264   0.8437891
H    1.9602318   3.0756746   0.8778969
O    1.4934685   2.2518848   3.9221653
H    1.2647563   2.6195186   3.0687092
H    1.2528219   2.9337523   4.5490601
O    1.0379371  -3.2868997   1.3486954
H    1.8769355  -3.4485998   1.7797245
H    1.2457645  -3.2804925   0.4145552
O   -0.1718986  -1.2824854   2.0612614
H   -0.1094190  -0.5774106   1.3895833
H    0.2818636  -2.0944148   1.7662086
H    0.1675554  -0.9805283   2.9248461
49
   Energy =    -931.2390354      kJ/mol
O    0.0454760   4.2424273   1.5850208
H    0.1128779   5.1301787   1.9360276
H    0.8450382   4.1262016   1.0721437
O   -3.6043127   1.5148715   0.9902077
H   -4.3449081   1.7797658   1.5353687
H   -2.8552758   1.5175225   1.5858485
O   -1.2470492   2.6016100  -3.2274126
H   -1.5362831   2.9809049  -2.3977558
H   -1.8615296   2.9457524  -3.8753563
O   -1.0067875   1.6858106   2.2694766
H   -0.5101820   1.1540273   2.8911202
H   -0.6325428   2.5627455   2.3518011
O    4.4791292   1.6542372   0.1923917
H    5.4308196   1.7018328   0.1036718
H    4.1795146   1.2817996  -0.6366877
O    1.6039469   2.8798651  -2.8405584
H    0.6719909   2.8671264  -3.0576918
H    2.0168202   3.3214037  -3.5824685
O   -0.4505241  -1.5294765   0.8945536
H   -0.4185603  -1.3321244   1.8304391
H   -1.3703204  -1.4143995   0.6566812
O    2.2763783   3.6785346  -0.0813276
H    3.0620397   3.1582878   0.0857969
H    2.0562912   3.4937020  -0.9941528
O   -1.8435172   3.4096935  -0.5742765
H   -1.2792348   3.7804692   0.1039285
H   -2.4907695   2.8950793  -0.0925215
O    0.5262286  -0.3855888   3.4961513
H    0.8536729  -0.7227215   4.3298017
H    1.3008639  -0.3375217   2.9362575
O   -2.9406354  -0.9261383  -0.4366225
H   -3.3305634  -0.1605969  -0.0150140
H   -3.6882540  -1.4684622  -0.6872267
O    2.3998106  -0.0682438   1.3073268
H    2.4062628  -0.8095032   0.7020631
H    3.1670723   0.4483251   1.0617311
O    1.8223897  -1.9568362  -0.8167853
H    1.9706531  -2.8609556  -1.0932585
H    0.9521456  -1.9676234  -0.4187777
O    3.0089381   0.4811991  -1.9682698
H    2.4673243  -0.2967652  -1.8368269
H    2.4149703   1.1240928  -2.3552339
O   -0.5970508   0.1556032  -1.7844318
H   -1.4087179  -0.2487901  -1.4786317
H   -0.8845719   0.8720488  -2.3500187
O    0.4794717   1.2101743   0.2021601
H    0.0351655   0.7804611  -0.5529056
H   -0.1480012   1.3890649   0.9277368
H    1.2397762   0.6832694   0.5127948
49
   Energy =    -931.1251566      kJ/mol
O   -0.0497274   3.7616497  -0.0777710
H    0.4037050   4.5785791   0.1292955
H    0.2525573   3.1443789   0.5881509
O   -2.3586560   1.5410619   3.0802631
H   -2.7288708   0.6625780   2.9962494
H   -2.6762953   1.8550077   3.9266641
O   -4.3094654   1.5444273  -1.7911621
H   -5.2111343   1.8643693  -1.8131057
H   -3.9039775   2.0201581  -1.0665167
O    0.1423242   1.4943539   1.7150324
H   -0.5821714   1.4486847   2.3386282
H    0.7516602   0.8160062   2.0055585
O    2.0292921   0.3293329  -3.3256666
H    2.6878798   0.5163586  -3.9943481
H    1.5864185   1.1659381  -3.1849323
O   -2.2341389   1.5935737  -3.8094166
H   -2.5526528   1.8828955  -4.6642224
H   -2.9972047   1.6570308  -3.2353477
O   -0.5351148  -2.0244336   1.3814150
H   -1.3955552  -1.8918614   1.7788043
H   -0.7228125  -2.4159532   0.5285766
O    0.3269177   2.5615970  -2.7515351
H   -0.5559995   2.3670895  -3.0653428
H    0.1914722   3.0027086  -1.9131281
O   -2.7964986   2.6525913   0.3528605
H   -1.9950006   3.1542209   0.2051448
H   -2.7433848   2.3803043   1.2687699
O    1.9380483  -0.7682092   1.9859976
H    1.1820998  -1.3491378   1.9028404
H    2.5071524  -1.2047326   2.6195740
O   -3.2451919  -1.1180391   2.3587137
H   -3.9923927  -1.6671742   2.5953422
H   -3.3467671  -0.9671038   1.4191648
O    1.3460448  -1.0203541  -0.9285411
H    1.8994247  -0.9207190  -0.1541415
H    1.8366175  -0.5927732  -1.6302279
O   -1.3834393  -2.9078633  -1.3562612
H   -0.9960101  -2.3672306  -2.0443499
H   -1.3749796  -3.7949505  -1.7152265
O   -0.7575056  -0.8654886  -3.2575468
H    0.1531145  -0.5974999  -3.3792200
H   -1.2697133  -0.1044092  -3.5300405
O   -2.9198124  -0.6521402  -0.4910627
H   -2.6862883  -1.4189696  -1.0138346
H   -3.4520842  -0.1152092  -1.0777850
O   -0.6187190   0.4826411  -0.4706738
H   -1.4857193   0.0350655  -0.4837956
H   -0.4351231   0.8742715   0.4040283
H    0.0963975  -0.1216315  -0.7457167
49
   Energy =    -931.1188950      kJ/mol
O   -0.6723670   1.0073345  -3.4751331
H   -0.9270224   0.3593075  -2.8185794
H   -0.6088373   1.8290477  -2.9887149
O    4.1050545  -0.0225855   1.3491752
H    3.6240050  -0.3798017   0.6029586
H    4.8327873   0.4592804   0.9566686
O    2.4348891   4.4228041  -2.3208981
H    2.8494156   4.1907584  -1.4901311
H    2.7384705   5.3125545  -2.4998780
O    0.3608492   1.2041017  -0.0619641
H    0.2254852   2.0113672  -0.5577970
H    0.8218656   1.4831080   0.7289029
O    5.0489112  -2.0451479  -4.5025983
H    5.4114311  -1.8227355  -5.3598983
H    5.5160738  -2.8391995  -4.2435762
O    2.4476268  -0.5668170  -1.1160975
H    1.9443106  -1.3301579  -1.3986479
H    1.7865732   0.0649055  -0.8336335
O    4.8037291   0.1966045  -2.5603791
H    5.0083447  -0.5092280  -3.1733915
H    4.0237203  -0.1073723  -2.0966599
O    5.9342926   1.7139012  -0.3110564
H    6.8723805   1.9032087  -0.3132806
H    5.7832729   1.2413298  -1.1294210
O    3.1766385   2.1706006  -3.9935186
H    3.7865190   1.6454772  -3.4756939
H    2.9789078   2.9248184  -3.4386228
O   -1.1961725  -0.8917341  -1.2554147
H   -2.0530871  -1.0571948  -0.8627679
H   -0.7821080  -0.2588132  -0.6690590
O    2.0864929   1.8973769   2.1566176
H    2.0080288   2.0392089   3.0997922
H    2.7580947   1.2210007   2.0710742
O    0.8092028  -2.7519903  -2.2453350
H    0.6756718  -3.6601627  -1.9746996
H    0.0190765  -2.2967787  -1.9549317
O    3.5774498   3.4437307   0.0522803
H    3.1107769   3.0466831   0.7874135
H    4.3839113   2.9340200  -0.0229939
O   -0.2357210   3.3906530  -1.9076385
H    0.5931543   3.8359032  -2.0824794
H   -0.8689741   4.0991216  -1.7939991
O    2.1400692  -1.6756789  -4.5620851
H    1.7423362  -2.1398722  -3.8257534
H    3.0707600  -1.8915998  -4.5069108
O    1.3977988   0.6596283  -4.7550128
H    2.0930780   1.2788563  -4.4629011
H    1.6990611  -0.2664435  -4.6932264
H    0.5692877   0.7968138  -4.2580870
49
   Energy =    -931.0430239      kJ/mol
O    3.4127490   1.7418371  -0.1469749
H    4.3356811   1.9523586  -0.0065171
H    3.4018421   0.7955941  -0.2896510
O    1.2002442  -1.5135333   2.1946705
H    1.4878793  -1.8340581   3.0492938
H    0.3303910  -1.8945512   2.0762134
O   -1.5538883   2.5564146   1.0900436
H   -0.6753048   2.2730059   1.3422774
H   -1.9249729   2.9274253   1.8903552
O    2.4931000  -1.0467128  -0.3614075
H    2.1860583  -1.5901869   0.3639975
H    2.8202631  -1.6721730  -1.0076390
O    2.3141833   0.2107107  -4.0560642
H    2.1897659   1.0374377  -3.5903455
H    1.4432760  -0.0132894  -4.3834720
O   -1.0696153   3.7085251  -1.5451873
H   -1.4052555   4.5957599  -1.6717235
H   -1.3120769   3.4865272  -0.6464212
O    0.2878859  -3.7875898  -0.2658751
H    0.3085957  -3.4914868  -1.1756802
H    0.4000784  -4.7364444  -0.3200893
O    1.3365368   2.2655839  -2.0881327
H    0.6555811   2.9011993  -1.8687163
H    2.0133992   2.4011516  -1.4253130
O    0.9569272   1.3112508   1.4440431
H    1.0598849   0.4158212   1.7656901
H    1.8097704   1.5308638   1.0695035
O    3.4073842  -2.1646775  -2.8444517
H    4.1210355  -2.5523627  -3.3506664
H    3.1998900  -1.3524362  -3.3060375
O   -1.5035178  -2.4150053   1.4410949
H   -1.0669195  -3.0047792   0.8267660
H   -2.2207274  -2.9346935   1.8035667
O    0.5115756  -2.7885448  -2.9307486
H    0.1093847  -2.1438122  -3.5124819
H    1.4529436  -2.6681994  -3.0540151
O   -0.4643148  -0.5937487  -4.6334509
H   -0.9149267  -0.6955942  -5.4715605
H   -1.0102150   0.0187103  -4.1407662
O   -1.9541781   1.1850143  -2.9241496
H   -1.7504939   2.0717432  -2.6273738
H   -2.1727187   0.7086229  -2.1234359
O   -1.6515863  -0.0646460  -0.2206540
H   -1.7107409   0.7038648   0.3465702
H   -1.7018336  -0.8091529   0.3785420
O    0.4963483  -0.0232960  -1.4877266
H   -0.3145427  -0.0326041  -0.9449976
H    0.7564084   0.8878353  -1.7209522
H    1.2249969  -0.4975220  -1.0445939
49
   Energy =    -931.0239901      kJ/mol
O   -3.0037528   2.1804916  -1.7421273
H   -2.9162155   1.3965849  -2.2840486
H   -3.5782759   1.9131004  -1.0249966
O   -2.0174357  -2.7017126  -3.3663877
H   -2.7376859  -3.3240418  -3.4653692
H   -1.3105337  -3.0667796  -3.8982400
O   -0.6162649   1.3301569  -5.9307574
H   -0.9423122   1.5940837  -6.7909242
H   -0.2106924   2.1207447  -5.5753236
O   -0.7250552  -1.4788359  -1.0697150
H   -1.1702430  -2.0470328  -1.6980552
H   -0.1062904  -2.0553607  -0.6218305
O    2.2100066   2.2625900  -0.2997308
H    1.3269002   2.4331019  -0.6266866
H    2.3067573   2.8522349   0.4478048
O    0.7852208   3.4346097  -4.5194297
H    0.9811414   4.3354968  -4.7760791
H    1.6110557   3.0999053  -4.1704012
O    2.2199475  -3.2074476  -2.7077679
H    2.8436188  -2.4933343  -2.8378739
H    2.0267395  -3.1890867  -1.7706527
O   -0.1621553   2.4482303  -1.9272659
H   -0.0114823   2.9179964  -2.7473077
H   -1.1144862   2.4255666  -1.8355954
O   -1.9878111   0.1977481  -3.5859940
H   -2.0898677  -0.7496518  -3.6747023
H   -1.7296169   0.4936909  -4.4586937
O    1.5484435  -2.7734228   0.1485530
H    1.7902355  -3.2154587   0.9621820
H    2.1214671  -2.0077942   0.1123842
O    0.3804791  -3.3489622  -4.8562232
H    0.5805606  -4.0635688  -5.4605046
H    1.0086069  -3.4560026  -4.1421860
O    3.2121598  -0.5049174  -0.5203087
H    2.9114435   0.3912049  -0.3706902
H    3.5170730  -0.5070331  -1.4274331
O    3.7722075  -0.6635690  -3.4818389
H    4.5153913  -0.8340375  -4.0601724
H    3.0149071  -0.6369757  -4.0663388
O    3.0206012   2.2694788  -3.1543014
H    2.8919667   2.3477691  -2.2092220
H    3.4028954   1.4002042  -3.2728934
O    1.1575977  -0.5500090  -4.7107520
H    0.8396272  -1.4369766  -4.8781873
H    0.6072026   0.0092557  -5.2586019
O    0.6888010   0.1268342  -2.3238184
H    0.3190502   1.0254846  -2.2349513
H    0.1432035  -0.5293966  -1.8506694
H    0.8042092  -0.1179238  -3.2613472
49
   Energy =    -930.8767754      kJ/mol
O    4.9606966  -0.7447294  -2.1096693
H    4.4455316  -0.0749410  -2.5589351
H    5.8678376  -0.4570293  -2.2105412
O    2.9215567  -3.3627624   1.1282876
H    3.5590597  -3.9070918   1.5899657
H    3.1301723  -3.4827687   0.2020429
O    1.2059261   1.2818829   0.9224863
H    2.0175878   0.7789857   0.8580587
H    1.2380717   1.6782252   1.7929635
O    3.4291466  -3.1143028  -1.7206200
H    3.2685829  -3.7167210  -2.4466798
H    4.1368889  -2.5493297  -2.0300669
O    1.5680463   0.4023677  -5.6140766
H    1.6394842   0.5210303  -6.5610016
H    1.4663478  -0.5421009  -5.4979400
O    1.0227136   2.3979807  -1.7329451
H    0.8609832   3.3410568  -1.7155681
H    1.0825494   2.1481040  -0.8110814
O    0.0302997  -3.9613703  -1.8896382
H   -0.6629863  -3.3946171  -2.2272719
H   -0.0481981  -3.8951719  -0.9381619
O    3.2169803   1.1617417  -3.2929008
H    2.5718168   1.6242303  -2.7583733
H    2.7612805   0.9798624  -4.1145509
O    3.4028556  -0.4519064   0.4310219
H    3.3239504  -1.3535066   0.7420562
H    3.9855592  -0.5096967  -0.3259245
O    2.0844151  -4.8016136  -3.6713149
H    2.0778385  -5.7093770  -3.9742564
H    1.3681255  -4.7550396  -3.0383762
O    0.0211831  -3.4186788   0.9857380
H   -0.4200571  -3.8231974   1.7324127
H    0.9526988  -3.4780395   1.1969394
O    0.9354858  -2.2282343  -4.5677387
H    1.2649464  -3.1226956  -4.4826149
H   -0.0011022  -2.2994023  -4.3844648
O   -1.6803034  -2.0934403  -3.3090750
H   -2.6171512  -2.0919683  -3.5044343
H   -1.4550122  -1.1687670  -3.2087038
O   -0.4635561   0.4964094  -3.4214068
H   -0.1113094   1.1356455  -2.8024150
H    0.0675460   0.6082674  -4.2096134
O   -0.0744323  -0.9372129  -0.4860415
H    0.2358281  -0.2142842   0.0589024
H   -0.1169275  -1.6851089   0.1095230
O    1.6486648  -1.3228361  -2.2436020
H    2.3097565  -1.9809444  -1.9571814
H    1.2413187  -1.5761949  -3.0933456
H    0.9721710  -1.1773035  -1.5555889
49
   Energy =    -930.6146605      kJ/mol
O   -0.3470552   2.0858556   2.4322798
H   -0.7432295   1.2147110   2.4301924
H   -0.5463743   2.4418045   1.5665872
O    3.4714612  -0.7898510  -2.6507974
H    3.0835083  -0.0684380  -2.1559165
H    3.5832615  -0.4410794  -3.5349413
O    1.6746154  -2.7063632   0.8799361
H    1.3904204  -2.7066973  -0.0338934
H    2.3849761  -2.0657760   0.9097183
O   -0.5278936  -0.0493196  -0.5457949
H   -0.2444582  -0.8219267  -1.0342557
H   -0.7687692  -0.3863105   0.3169144
O    5.7529316   2.0883675   0.2150426
H    6.6198350   2.4519098   0.3943935
H    5.9281795   1.2332476  -0.1772702
O    2.1881774   1.0082171  -0.7896278
H    2.1236698   1.9615866  -0.7369356
H    1.2935766   0.6993190  -0.6477736
O    2.5701880  -0.3236386   3.7472232
H    3.0591153  -0.5217121   2.9487445
H    1.8950026  -1.0005722   3.7888984
O    5.9049081  -0.6403292  -0.8740855
H    6.6238882  -1.2500622  -1.0388413
H    5.2750688  -0.8182723  -1.5722903
O    3.7043221  -0.5793374   1.1388095
H    3.2401402   0.0506195   0.5878642
H    4.5413397  -0.7147019   0.6950425
O   -0.9043360   2.8162929  -0.3911192
H   -0.9161342   1.8873592  -0.6208895
H   -1.7342959   3.1562595  -0.7249462
O    0.8844247  -2.2139294  -1.9582159
H    0.6027657  -2.8950486  -2.5686224
H    1.7108993  -1.8947612  -2.3200482
O    1.7764961   3.9293804  -0.4556190
H    1.9003178   4.7216083  -0.9780120
H    0.8318374   3.7770164  -0.4716328
O    0.4926309  -2.4249869   3.4439684
H    0.4310020  -3.2339462   3.9515490
H    0.8615334  -2.6967905   2.6037988
O   -1.3962468  -0.5994603   2.2030916
H   -0.8522613  -1.2309610   2.6733448
H   -2.2927460  -0.8227777   2.4526308
O    3.4764060   3.0402846   1.7036757
H    4.2523655   2.6768413   1.2774749
H    2.9867945   3.4570907   0.9948707
O    1.9461672   2.0280528   3.3183308
H    2.5776543   2.4391350   2.6983138
H    1.0321439   2.0816343   2.9808757
H    2.1961763   1.1066353   3.5200007
49
   Energy =    -930.4975248      kJ/mol
O   -3.1624100   2.4237152  -0.3488246
H   -2.4839594   2.1190113  -0.9510800
H   -3.9828423   2.2824344  -0.8208223
O   -0.7726494   1.5672387  -1.7640195
H   -0.1439776   1.8573100  -2.4246871
H   -0.8552336   0.6249321  -1.9092416
O    3.3697902   4.6809905   0.6853033
H    2.5774498   4.7628188   0.1548769
H    3.9372390   5.3881482   0.3790663
O   -1.2399881  -1.2614996  -1.5482196
H   -1.6903479  -2.0639325  -1.8111428
H   -1.6011498  -1.0554553  -0.6862688
O   -0.3110777   0.3788334   3.2254302
H   -0.3547498   1.3313392   3.1437193
H   -0.4925048   0.2090511   4.1496106
O    2.0566021   4.0741578   3.2187177
H    2.4760926   4.4368151   3.9986912
H    2.6112885   4.3604106   2.4932980
O    3.2733996   0.8581942  -2.4487073
H    2.7554913   0.1421710  -2.0813750
H    4.0182618   0.4256986  -2.8658155
O   -1.7255103   4.8549150   0.3240169
H   -2.3574196   4.1780701   0.0823085
H   -2.2499951   5.6498811   0.4178034
O    0.9298388   4.2917999  -0.7505725
H    0.9402154   3.9520811  -1.6451868
H    0.0221214   4.5582304  -0.6059512
O    1.6265837  -0.9615108  -1.0545270
H    1.7539604  -0.9949754  -0.1066312
H    0.7158623  -1.2257680  -1.1833908
O    1.3053117   2.8156224  -3.2613894
H    1.4105348   3.1050973  -4.1674708
H    2.0344859   2.2130811  -3.1161307
O   -2.1406596  -0.1701781   0.9383519
H   -2.5778891   0.6707566   0.8060250
H   -1.6153447  -0.0454009   1.7284950
O    2.1272367  -0.7065686   1.8340763
H    2.6738003   0.0690315   1.7093205
H    1.3962903  -0.4007962   2.3707996
O   -0.3658204   3.1077996   2.1832694
H    0.4000351   3.5495921   2.5495152
H   -0.8365132   3.7951608   1.7122767
O    2.9981658   1.8125920   0.3107431
H    3.2630825   1.5702425  -0.5763516
H    3.2508988   2.7318949   0.3935656
O    0.5157103   1.5464072   0.4358740
H    0.1596817   2.2083939   1.0581304
H    0.0473982   1.5761749  -0.4196862
H    1.4783320   1.6532658   0.3170199
49
   Energy =    -930.4392693      kJ/mol
O   -0.0776951  -1.8960680   4.5898892
H   -0.4293015  -2.7144050   4.2398196
H    0.8720576  -2.0048142   4.5452200
O    2.5534628  -4.3282946  -2.2899429
H    3.1229614  -4.6359258  -1.5850417
H    2.4916370  -5.0715128  -2.8896557
O    3.9740753  -1.7512910   0.0148489
H    3.6156143  -1.5963449  -0.8588494
H    4.0127070  -2.7043592   0.0924371
O    1.8425939  -4.2599822   2.3221606
H    2.1850442  -3.5820661   2.9044053
H    0.9837537  -4.4759638   2.6849233
O   -2.5531703  -0.4244613  -0.2799043
H   -3.0734896  -0.2742984  -1.0689355
H   -1.6463376  -0.4153878  -0.5855566
O    0.5618551  -3.5305936  -0.2297415
H    1.0427480  -3.7101884   0.5779335
H    1.1100352  -3.8994351  -0.9220606
O    0.9549843   0.5813954   1.6402535
H    0.7880216   0.1658035   0.7945241
H    1.8713456   0.3803790   1.8292661
O    2.6362068  -1.4193117  -2.6531119
H    2.6152150  -2.3686699  -2.7719800
H    3.0839058  -1.0901138  -3.4322432
O    0.2861474  -0.7162744  -0.8539380
H    0.8990610  -0.5940944  -1.5786864
H    0.3856114  -1.6358912  -0.6084528
O   -0.9559149  -4.3677513   3.3394025
H   -1.4406697  -4.0083098   2.5966604
H   -1.5326144  -5.0419011   3.6982770
O    3.8607122  -4.7258850   0.2843619
H    3.2668264  -4.7422061   1.0346182
H    4.6020216  -5.2678734   0.5537318
O   -2.0401808  -3.1640743   0.9710332
H   -1.2540351  -3.3408486   0.4547222
H   -2.3775932  -2.3404407   0.6194202
O    3.6955458  -0.1445736   2.3058308
H    3.9078889  -0.6524305   1.5229879
H    4.3905849   0.5108723   2.3620679
O    2.7839016  -2.1639393   4.1707987
H    3.4037465  -2.2756790   4.8913248
H    3.1562984  -1.4589348   3.6415158
O   -2.9168889   0.1062148   2.4809664
H   -3.6367109   0.7104438   2.6615622
H   -2.9044831   0.0265006   1.5273716
O   -0.6515801   0.2007767   3.4370416
H   -1.5620139   0.2001603   3.0859069
H   -0.4522017  -0.6309722   3.9067517
H    0.0001974   0.3747717   2.7319902
49
   Energy =    -930.3657923      kJ/mol
O   -0.9650142   2.2599869  -1.3010774
H   -1.7994182   2.2194355  -0.8341975
H   -1.1618406   1.9195835  -2.1735659
O   -1.7324712  -0.3046672   2.1090313
H   -2.0258063  -1.2103296   2.0111467
H   -1.4927481  -0.2289148   3.0324195
O   -5.1062125   0.3313032  -1.1822723
H   -4.5877551   0.8756671  -0.5900552
H   -6.0060620   0.4289922  -0.8715005
O    0.1737214  -0.1132594  -0.1038925
H   -0.3311963  -0.2233506   0.7015821
H   -0.0491266   0.7663284  -0.4080558
O   -0.2975363  -1.1574553  -5.6037579
H    0.2597494  -1.6885666  -5.0352469
H    0.1513315  -1.1594279  -6.4489591
O   -4.2690907   0.0100325  -3.9425607
H   -4.9497156   0.2877472  -4.5553214
H   -4.6483069   0.1637544  -3.0774504
O   -0.4175542  -3.6869312  -0.2125063
H    0.4515458  -3.3198256  -0.3729741
H   -0.6962126  -4.0239614  -1.0637474
O   -1.4815128   0.6297626  -3.6940137
H   -1.0368428   0.2194428  -4.4354701
H   -2.4130065   0.5449098  -3.8964257
O   -3.2423737   1.7002942   0.5749729
H   -2.7950862   1.0757500   1.1457002
H   -3.4295664   2.4496954   1.1399577
O    2.0263930  -2.1610862  -0.9516588
H    2.9421689  -2.0952521  -0.6817114
H    1.6216405  -1.3582459  -0.6238262
O   -2.5725955  -2.9929766   1.4796958
H   -2.8950962  -3.7404404   1.9828284
H   -1.8190161  -3.3348925   0.9990059
O    1.0127635  -2.7997169  -3.6634494
H    0.3503822  -3.4477424  -3.4243568
H    1.4523210  -2.5910996  -2.8393625
O   -1.3017360  -4.4865243  -2.8491722
H   -1.8894755  -3.9034980  -3.3292701
H   -1.5091538  -5.3605914  -3.1790750
O   -2.6926003  -2.5165793  -4.4100943
H   -3.3220065  -1.8137934  -4.2494988
H   -2.0130293  -2.1112493  -4.9483713
O   -3.3398788  -1.9610684  -1.1453651
H   -4.0081896  -1.2817843  -1.0571320
H   -3.2497368  -2.3243632  -0.2646026
O   -1.1436438  -1.2009546  -1.9785090
H   -0.6235783  -0.8213646  -1.2452771
H   -1.9971830  -1.5529618  -1.6626810
H   -1.2714609  -0.5517701  -2.6957313
49
   Energy =    -930.3361628      kJ/mol
O   -1.5731738  -3.2711603   3.0739411
H   -0.9821938  -3.3787198   3.8189410
H   -1.5669868  -2.3306761   2.8970161
O    5.2594885  -0.0347301   2.5928872
H    4.6827106   0.5709669   3.0579782
H    6.1180219   0.0952926   2.9952125
O    2.0292537   1.0405000   0.9547315
H    2.7870576   0.6676344   0.5046697
H    2.3370671   1.2056593   1.8456999
O    1.0400285  -0.8068907   4.3347193
H    0.8292481  -1.6064009   4.8165972
H    0.2371259  -0.5951647   3.8589351
O   -1.8686836  -4.2109425  -1.0172331
H   -1.4429725  -3.3564857  -0.9499648
H   -2.7504453  -4.0151030  -1.3334521
O    3.2795317  -2.2075466   3.0432876
H    3.9997234  -1.5798620   2.9868321
H    2.5489413  -1.7025499   3.3997525
O   -0.2768443  -2.1684596   0.0653816
H   -0.4224138  -1.2232013   0.0992573
H    0.6750474  -2.2651756   0.0853702
O    4.4316605  -0.3169301  -0.2164844
H    4.9270774  -0.2083949   0.5950780
H    5.0031648   0.0406388  -0.8957329
O    2.5710996  -2.6876794   0.2452177
H    3.1484790  -2.1304808  -0.2763320
H    2.7876540  -2.4742574   1.1526352
O    0.3797559  -3.5661498   5.2333355
H    0.1558143  -3.9734078   6.0699013
H    1.0802910  -4.1141042   4.8799973
O    2.9646348   1.2941223   3.7849297
H    2.3064067   0.6983900   4.1422674
H    2.8583211   2.0997320   4.2904410
O    2.6026845  -4.8814164   3.8220002
H    3.0121668  -4.0400381   3.6213563
H    3.3193182  -5.4246614   4.1493719
O   -0.7100700   0.7117981   0.3772411
H   -1.0286290   1.3393012  -0.2713045
H    0.2093612   0.9447663   0.5046122
O   -1.5005259  -0.3331766   2.9367431
H   -2.2483031   0.1450974   3.2944225
H   -1.3374952   0.0772157   2.0877140
O    1.3902713  -5.2100215   1.1291459
H    1.8232441  -4.4800406   0.6869767
H    1.7966342  -5.2406815   1.9950445
O   -1.0512422  -4.8577982   1.2591045
H   -1.4215785  -4.5940409   0.3956992
H   -0.0880543  -5.0034368   1.2021474
H   -1.2710715  -4.2075751   1.9526971
49
   Energy =    -930.2301044      kJ/mol
O    1.1080684   2.9406534  -2.3650446
H    1.8105953   3.3705172  -2.8524093
H    1.4095189   2.9443144  -1.4567685
O    1.1178960   2.8306859   0.5944038
H    1.6225840   2.5187106   1.3452785
H    0.5509714   3.5129451   0.9535279
O   -4.0280342   2.1488237  -1.6925691
H   -3.2826419   2.7483927  -1.7201124
H   -4.7776017   2.6865370  -1.9472534
O    2.3862189   1.4526595   2.7616656
H    3.1545234   1.5670965   3.3206501
H    2.3806703   0.5193453   2.5501354
O    0.8736366  -2.0254502  -0.4894965
H   -0.0694047  -2.1551627  -0.3910135
H    0.9568528  -1.4246183  -1.2297177
O   -2.8829396  -0.3762266  -2.4605426
H   -3.3371300  -0.7727676  -3.2037233
H   -3.3718554   0.4267743  -2.2816510
O   -2.7216602   3.2274044   2.9581975
H   -3.2921816   3.3624432   3.7145844
H   -2.0163734   2.6700616   3.2865126
O   -0.1084370   0.3142568  -2.1708658
H    0.1839072   1.1537126  -2.5254080
H   -0.9972972   0.2077653  -2.5091531
O   -1.6088499   3.5988748  -1.4124791
H   -1.4386068   4.0369059  -0.5788141
H   -0.7475019   3.5200205  -1.8220067
O   -0.5315437   1.5224286   3.3892354
H   -0.7463243   0.6118978   3.1876062
H    0.4251143   1.5477806   3.3929821
O   -0.9447256   4.7200852   1.2191845
H   -1.5554326   4.3386477   1.8495762
H   -0.9440143   5.6553436   1.4220204
O    1.9833179  -1.3287917   2.0655238
H    1.7286303  -1.5679898   1.1745862
H    2.4948218  -2.0752137   2.3770831
O   -1.0211860  -1.2380305   2.5887590
H   -1.4399818  -1.4368477   1.7515416
H   -0.0969041  -1.4430126   2.4489858
O   -2.0532141  -1.9854428  -0.1173849
H   -2.4425334  -1.4748379  -0.8270076
H   -2.6297005  -2.7435248  -0.0234368
O   -2.8202630   1.2288445   0.8054447
H   -3.3245832   1.5890204   0.0762083
H   -2.9224923   1.8708917   1.5077095
O   -0.4371454   0.8633571   0.2596798
H   -1.3683841   1.0260375   0.5015788
H   -0.3523557   0.6227251  -0.6821761
H    0.1258207   1.6287177   0.4821163
49
   Energy =    -930.1367178      kJ/mol
O    2.3742980  -0.1550909   1.6795358
H    1.7547336   0.5390393   1.9035323
H    3.2100815   0.1455944   2.0357741
O    0.0254341   1.5267131   2.1271974
H   -0.4759767   2.2459527   1.7436184
H   -0.3213983   1.4395017   3.0148644
O    1.0339329  -3.4617471  -2.3763555
H    1.3887550  -2.6635100  -1.9854973
H    1.7038701  -3.7415055  -2.9998702
O   -1.2853142   0.9391337   4.6021916
H   -1.3573355  -0.0129075   4.5367569
H   -1.2877635   1.1155330   5.5427917
O    0.4457085  -2.3169621   1.9472059
H    0.5494700  -3.0714532   1.3676993
H    1.2799743  -1.8519742   1.8868897
O   -1.6654637  -2.3900619  -2.8484747
H   -0.8093870  -2.8162163  -2.8855734
H   -2.0880148  -2.6290089  -3.6732208
O   -2.1100202   2.4606281  -1.8363941
H   -2.0300214   3.2048310  -2.4327275
H   -2.1491865   2.8547895  -0.9652144
O    0.2552479  -4.5640671   0.2158508
H    0.5834099  -4.3729498  -0.6625769
H    0.4252597  -5.4979927   0.3372187
O    1.7671228  -0.9973920  -1.0802321
H    0.9410559  -0.5352330  -1.2212069
H    2.0949524  -0.6541189  -0.2492432
O   -3.3671974   1.1282706   2.4418563
H   -3.6422123   0.2298424   2.2600737
H   -2.8692517   1.0662013   3.2567481
O   -2.1155552   3.2663492   0.9863102
H   -2.4632669   4.1149874   1.2597345
H   -2.6742018   2.6256171   1.4258868
O   -1.6495170  -1.8294406   3.9622616
H   -2.4223749  -1.9230827   3.4056890
H   -0.9287923  -2.1658601   3.4300688
O   -3.8823089  -1.7517633   2.0056520
H   -3.4538143  -2.2033914   1.2788262
H   -4.7417093  -2.1674273   2.0727766
O   -2.2606229  -2.9827412  -0.0098712
H   -2.2335158  -2.8330205  -0.9546993
H   -1.5589093  -3.6127246   0.1531327
O   -0.9634157  -0.0558243  -1.3546174
H   -1.3732350   0.7650159  -1.6268688
H   -1.3225090  -0.7123360  -1.9511873
O   -1.0590393  -0.5040297   1.0709715
H   -0.7371120   0.3086820   1.5046167
H   -1.0898854  -0.4000334   0.1012195
H   -0.5239141  -1.2786010   1.3276150
49
   Energy =    -930.1138406      kJ/mol
O   -5.4447658  -1.4131362  -0.6914375
H   -4.8490234  -1.4682572   0.0554921
H   -5.4563882  -0.4840524  -0.9206089
O    1.6565999   1.1695424  -0.4323488
H    2.2444822   1.0527504   0.3137110
H    1.0823561   0.4043936  -0.4069974
O   -1.6853354   1.9257221  -3.3825991
H   -1.3073117   2.3656692  -2.6214185
H   -1.1139188   1.1728126  -3.5324708
O   -0.6451676   2.9641973  -0.7897110
H    0.1970859   2.5385415  -0.6307222
H   -0.4781203   3.8929494  -0.6304435
O   -1.7262484  -2.4784607  -4.6619577
H   -1.3790456  -2.9157618  -5.4391766
H   -1.0493889  -1.8466489  -4.4200357
O   -0.4763196  -0.8113350  -0.7518075
H   -1.2473942  -0.2655893  -0.5986515
H   -0.7251196  -1.6751608  -0.4235474
O   -4.3732258  -1.2762466  -4.6164697
H   -4.3426935  -0.3227190  -4.5409442
H   -3.4663671  -1.5325760  -4.7830648
O    0.0571710  -0.5412712  -3.6082157
H    0.8888366  -0.0703760  -3.6576264
H   -0.0758426  -0.6951962  -2.6730870
O    2.3451318   1.2332546  -3.3188067
H    3.2471488   1.3984318  -3.5925460
H    2.3673005   1.3050167  -2.3647574
O   -3.3830440  -1.3634290   1.4464114
H   -3.0902069  -0.5039237   1.1441725
H   -3.5979956  -1.2323210   2.3696978
O   -2.6696502   1.0107925  -0.0149945
H   -3.4342137   1.1914797  -0.5614796
H   -2.0872854   1.7554531  -0.1639343
O   -2.7790952  -3.9704282  -2.3846572
H   -2.2306700  -3.5653526  -3.0562187
H   -2.3160675  -3.8029414  -1.5640447
O   -4.3447819   1.5969910  -4.2268133
H   -4.5691232   2.2073333  -4.9289562
H   -3.4325730   1.7970617  -4.0177727
O   -5.2085290   1.3547583  -1.4651835
H   -5.8844598   2.0004981  -1.2602715
H   -5.0244611   1.4873478  -2.3949094
O   -1.6419712  -3.3709984   0.2238197
H   -1.3410979  -4.0732687   0.8001382
H   -2.2648473  -2.8753624   0.7550650
O   -4.9017948  -2.7335005  -2.6987840
H   -4.1096570  -3.2805511  -2.5392880
H   -5.1490785  -2.2269658  -1.9022547
H   -4.7780014  -2.1461868  -3.4681496
49
   Energy =    -930.0095671      kJ/mol
O   -1.0297827   3.7602699   1.2293535
H   -1.6113450   3.1268073   0.8093989
H   -0.8948924   3.4138165   2.1111845
O   -2.8692628  -0.7772437   1.1299140
H   -3.6853173  -1.1406423   1.4732036
H   -2.4957770  -1.4831119   0.6025529
O   -2.1339048   1.5836274  -3.0707761
H   -1.5416900   2.3236685  -3.2029577
H   -2.7596421   1.6456519  -3.7922032
O   -0.6589797   0.6877575   2.2438740
H   -1.3821335   0.0929781   2.0460426
H   -0.0013813   0.1339460   2.6642410
O    3.2942074   3.6719873  -0.4429859
H    2.5026858   4.2098711  -0.4378935
H    4.0131443   4.3036341  -0.4448073
O   -0.0730493   3.6058675  -3.1797422
H    0.0492127   4.2245237  -3.8995809
H    0.1003694   4.1189673  -2.3907519
O    1.1683427  -1.9725639   0.5105781
H    1.4865473  -1.6353649   1.3477722
H    1.8105837  -1.6678688  -0.1301548
O    0.6943179   4.9782330  -0.6709642
H    0.1229943   4.5920250  -0.0074251
H    0.5591205   5.9216241  -0.5838662
O   -2.6114613   1.8315650  -0.1832814
H   -2.5784959   1.7223577  -1.1334594
H   -2.8036767   0.9560734   0.1520079
O    1.8713992  -0.5386512   2.9989127
H    2.3778825   0.1035954   2.5020776
H    2.4047116  -0.7172947   3.7731967
O   -1.3854104  -2.6043899  -0.5455107
H   -1.4714617  -3.5132770  -0.8325135
H   -0.5239401  -2.5646681  -0.1306102
O    2.9004233   1.0797535   0.7653666
H    3.2002021   0.4846540   0.0784601
H    3.1831129   1.9457986   0.4722732
O    3.0471003  -0.8191692  -1.4152754
H    2.6848962  -0.1229914  -1.9629941
H    3.6442815  -1.2930148  -1.9938048
O    2.2360930   1.7560188  -2.4526937
H    2.6765368   2.4356326  -1.9428059
H    1.4734203   2.1950410  -2.8287802
O   -0.2545561  -0.2109796  -1.8458701
H   -0.6900517  -1.0083841  -1.5453025
H   -0.9280429   0.2593443  -2.3368511
O    0.4392777   1.2431432   0.0553087
H    0.1570068   0.6810230  -0.6907005
H   -0.0616939   1.0340185   0.8661600
H    1.4010966   1.1760936   0.2056231
49
   Energy =    -929.9912678      kJ/mol
O   -1.8587386   0.9603093  -0.4826893
H   -1.3141943   1.6428922  -0.0910220
H   -1.6803615   1.0204601  -1.4209934
O    5.3717018   0.3882655  -1.4161988
H    6.0979821   0.6361089  -0.8444105
H    4.6106312   0.3567265  -0.8368646
O   -0.0562858  -1.4797014  -4.2335966
H   -0.2121509  -1.9906755  -5.0276135
H    0.8897239  -1.3354385  -4.2233370
O    3.7866113   1.8415949  -3.4383473
H    4.2550822   2.4100729  -4.0492638
H    4.4606646   1.5332862  -2.8329969
O    4.3214269  -3.9562535  -0.8079898
H    4.7299883  -3.5325920  -1.5626021
H    4.5047034  -4.8878544  -0.9279096
O    2.7769323   0.3921976  -0.0710647
H    2.4478139   0.6615178   0.7862561
H    2.2393346   0.8768115  -0.6971552
O   -0.4219668  -2.6440429  -1.5868092
H   -0.3134360  -2.3068157  -2.4758256
H    0.4664188  -2.6755414  -1.2323659
O    2.0026307  -2.4394072  -0.0651678
H    2.3281316  -1.5471299  -0.1823928
H    2.7559225  -2.9967389  -0.2595491
O    5.2795374  -2.1484155  -2.9149360
H    5.4813740  -1.3534495  -2.4218414
H    6.0441360  -2.2840654  -3.4742563
O    0.0955565   2.9666142   0.5202924
H   -0.0941296   3.9019150   0.5915871
H    0.5770408   2.8818009  -0.3024049
O    1.3063684   2.1194265  -1.9487533
H    2.0630112   2.1640470  -2.5330066
H    0.6073681   1.7522959  -2.4895534
O    0.2158279  -1.4824499   2.0525840
H    0.9157938  -1.9088109   1.5585037
H    0.5789341  -0.6313053   2.2966292
O    2.6771296  -0.9095003  -3.8629397
H    3.0094185  -0.0123191  -3.8405524
H    3.4337687  -1.4509186  -3.6388532
O   -1.0721592   1.0487939  -3.2716196
H   -1.6239237   1.4693163  -3.9308374
H   -0.8317136   0.2083689  -3.6611359
O    1.3644318   1.1711301   2.4381777
H    1.5797877   1.5528962   3.2888995
H    0.8810523   1.8596798   1.9820037
O   -1.4801433  -1.3686508   0.2383668
H   -0.8712555  -1.4009888   1.0002038
H   -1.6669640  -0.4484988  -0.0273473
H   -1.1382672  -1.8916400  -0.5111587
49
   Energy =    -929.8621711      kJ/mol
O    0.7944160   0.1803386  -0.8778837
H    1.2197613   1.0203723  -1.0489858
H    0.8427119  -0.2869218  -1.7116622
O   -1.4827769  -1.4741862   2.5784570
H   -1.8616728  -2.3488190   2.6639361
H   -1.6630337  -1.0518589   3.4180988
O   -3.9195044  -1.7215044  -1.7017428
H   -4.7796362  -1.3021393  -1.7142901
H   -3.3727616  -1.1314116  -1.1833664
O    0.8617398  -1.9979268   0.9911199
H    0.9909801  -1.1843324   0.5040753
H    0.1785759  -1.7898841   1.6281887
O    2.0966984  -3.9387808  -4.1236734
H    1.2240781  -4.3073397  -4.2598700
H    2.5889988  -4.1939621  -4.9036568
O   -2.0342554  -2.2830193  -3.8535424
H   -2.7133860  -2.0548241  -3.2190664
H   -2.3978838  -2.0199795  -4.6987855
O   -0.2364646  -5.4697912   1.2022568
H   -0.3495847  -5.9446668   0.3791236
H    0.7009925  -5.2818630   1.2435903
O    0.7200803  -1.4235952  -3.2194269
H   -0.1714737  -1.6605168  -3.4740852
H    1.2628321  -2.1363018  -3.5560589
O   -2.0247868  -0.3640801  -0.1064423
H   -1.9039471  -0.6274383   0.8056386
H   -1.1578664  -0.0731852  -0.3887195
O    2.5348518  -4.3836124   1.1560056
H    3.2940586  -4.3805632   1.7386263
H    2.1695593  -3.5025007   1.2338179
O   -2.4559312  -4.1940029   2.4178347
H   -2.9117245  -4.7550556   3.0449899
H   -1.6881642  -4.7017472   2.1559552
O    1.4742460  -4.9445370  -1.4684268
H    2.1409462  -4.8055976  -0.7960743
H    1.8952487  -4.6715834  -2.2833527
O   -1.3687431  -6.3783826  -1.4649316
H   -1.8571319  -7.1849008  -1.6288098
H   -2.0320426  -5.7504253  -1.1793539
O   -0.6295226  -4.8351438  -3.9782707
H   -0.8291134  -5.3693562  -3.2097449
H   -1.2105976  -4.0786140  -3.9016831
O   -2.6354713  -4.0055470  -0.4924082
H   -2.7675172  -4.0053686   0.4554394
H   -3.1848736  -3.2896546  -0.8110089
O   -0.2653420  -3.2253710  -0.9296142
H   -1.1522860  -3.5810115  -0.7320391
H    0.0873210  -2.7140697  -0.1770284
H    0.3497967  -3.9345874  -1.1957007
49
   Energy =    -929.7749921      kJ/mol
O   -1.0244968   2.3709217  -1.5372240
H   -1.2353310   1.4491965  -1.3894983
H   -0.5312704   2.3754485  -2.3573206
O    5.8372336  -1.7023961  -1.0665338
H    5.6914825  -0.7642882  -1.1872049
H    6.6860889  -1.8676721  -1.4763872
O    2.2428589  -2.5134726   0.8185960
H    2.4430243  -2.6385641  -0.1088398
H    3.0966301  -2.5193342   1.2509057
O    2.1483769   0.2577574  -1.9476329
H    2.3441297  -0.6745786  -2.0386371
H    1.7652653   0.3380318  -1.0743444
O    3.4940369   3.4722595   1.6184064
H    3.4652472   3.9158741   2.4658900
H    3.7569346   2.5758014   1.8260090
O    4.9205969   1.0460087  -1.2628761
H    4.0192970   0.9375998  -1.5657908
H    5.0480569   1.9936980  -1.2242737
O    1.4397468   0.9023221   0.9073331
H    2.3223557   0.7051866   1.2203673
H    0.9030305   0.1801404   1.2332787
O    5.0649222  -2.1704451   1.7490027
H    5.6293753  -2.7056205   2.3065251
H    5.4964515  -2.1766604   0.8948394
O    4.2147677   0.6652765   1.5844677
H    4.5338055  -0.1993510   1.8423153
H    4.5127400   0.7710711   0.6812118
O    1.1854307   2.4270432  -3.5582839
H    1.2191415   2.2966359  -4.5057588
H    1.5236250   1.6102387  -3.1918056
O    3.1522698  -2.4848265  -2.0221538
H    3.1008776  -3.1875656  -2.6697400
H    4.0892498  -2.3755962  -1.8609444
O    5.0779010   3.9403798  -0.7703985
H    5.7533278   4.6179845  -0.7479966
H    4.7137079   3.9357306   0.1145834
O   -0.2478479  -1.3730292   1.5071709
H    0.4947383  -1.9586019   1.3604684
H   -0.6630188  -1.7070720   2.3020921
O   -1.4504881  -0.4007115  -0.9668438
H   -2.2759923  -0.8457615  -1.1574339
H   -1.1631560  -0.7749784  -0.1342480
O    2.2689651   4.2126944  -1.5256918
H    2.0981562   3.7434519  -2.3420784
H    3.2184443   4.1648014  -1.4159340
O    0.7320846   3.0918650   0.0624045
H    1.4234552   3.5608650  -0.4418092
H   -0.0225245   2.8530733  -0.5083224
H    1.0947633   2.3082233   0.5168883
49
   Energy =    -929.6300705      kJ/mol
O    0.3579276   0.7097512  -4.4636005
H    0.1403494   1.5723223  -4.1107803
H   -0.1073759   0.0947484  -3.8969300
O    2.2845680  -0.1774921   2.7815632
H    2.1878650  -0.6193385   3.6249323
H    2.3498828  -0.8886903   2.1445526
O    2.3647078   4.3623151  -2.2725676
H    2.6294870   5.2776984  -2.3609796
H    2.3686192   4.2017970  -1.3291325
O    1.3445178   0.3064229  -0.9320771
H    0.6422149  -0.0419448  -1.4809504
H    0.8919541   0.8010875  -0.2491830
O    5.0583360  -1.9482119  -1.0736735
H    5.0065310  -1.0037408  -0.9282714
H    5.9964667  -2.1352102  -1.1018470
O    2.4037131  -2.0731550   0.4131757
H    2.0739730  -1.3133364  -0.0661972
H    3.3104847  -2.1654776   0.1214685
O    4.2035411   0.7676429  -0.6223642
H    4.3246597   1.1787931   0.2332859
H    3.2545911   0.6895108  -0.7184915
O    4.2673653   1.8958407   2.0778637
H    4.9609613   2.0746885   2.7125205
H    3.7155951   1.2404130   2.5042619
O    3.9481754   2.0853945  -3.2226093
H    4.1936535   1.7357364  -2.3662619
H    3.4506938   2.8784311  -3.0239731
O   -0.6853347  -1.1393382  -2.5225236
H   -0.2599444  -1.9869507  -2.3942757
H   -1.6202434  -1.3250764  -2.4370933
O    0.3830684   1.6361632   1.4558446
H    0.8603533   1.0693306   2.0614446
H   -0.4377173   1.8319465   1.9073211
O    1.0196224  -3.4066814  -1.9338146
H    1.3628797  -3.2434728  -1.0555273
H    0.9015533  -4.3555861  -1.9724277
O    2.3687187   3.6405818   0.4884110
H    1.6152684   3.1370010   0.7959338
H    3.0960234   3.3404501   1.0332047
O   -0.1422842   3.2665914  -3.3140197
H   -0.6375850   3.9588719  -3.7513709
H    0.6463643   3.7028805  -2.9922485
O    3.1722699  -1.8902659  -3.3045000
H    2.4573458  -2.4251722  -2.9601019
H    3.8573855  -1.9486980  -2.6388773
O    2.7744515   0.2672747  -4.3993401
H    1.8165997   0.4467900  -4.4491372
H    3.2480202   0.9919579  -3.9490595
H    2.9523993  -0.5918115  -3.9721503
49
   Energy =    -929.6116827      kJ/mol
O    1.9734845   1.1003618   0.1121587
H    2.7006926   0.4976651   0.2663547
H    1.2689812   0.5453597  -0.2217559
O   -0.8435798   2.6408420  -2.3839561
H    0.0892312   2.8228442  -2.2717507
H   -0.8740149   1.7472531  -2.7251655
O   -2.1303063  -0.3510306   1.8087925
H   -2.2691393  -0.8985308   2.5813339
H   -1.5975175   0.3784764   2.1247148
O    1.6699591   3.5587550  -1.4082648
H    1.9524341   2.8022853  -0.8946377
H    2.4794545   3.9178010  -1.7711069
O    0.0151551   4.4899713   3.1337152
H    0.6383366   5.0201359   3.6301239
H    0.0062549   4.8843190   2.2617852
O   -2.5114422   3.3229077   3.9511468
H   -1.7094644   3.8254261   3.8091673
H   -2.8151941   3.5958792   4.8166366
O   -4.4731211   0.9830272  -2.6148622
H   -5.3206580   0.8801168  -3.0472299
H   -4.3058925   1.9250551  -2.6365243
O   -0.2595513   1.9309923   1.8113791
H   -0.0717677   2.7176235   2.3230431
H    0.5776392   1.7017697   1.4083651
O   -0.4649096  -0.1771574  -0.6136696
H   -0.9880158  -0.2982882  -1.4058429
H   -1.0486510  -0.4326696   0.1003408
O   -3.5519432   3.6961311  -2.5083744
H   -3.5284941   4.4165439  -1.8788454
H   -2.6315758   3.4998254  -2.6822687
O   -1.7876007   0.0029128  -3.1517753
H   -1.7315448  -0.5853750  -3.9045212
H   -2.7128670   0.2424518  -3.1032511
O   -0.0519411   5.2449180   0.3791262
H   -0.9059633   5.4318578  -0.0101692
H    0.4445465   4.8246538  -0.3228206
O   -2.9086190   5.6844258  -0.3603303
H   -3.3243952   5.1902970   0.3459403
H   -3.2835662   6.5622309  -0.2915977
O   -4.0875314   3.9486692   1.5853520
H   -3.6301691   3.7573231   2.4039225
H   -4.2760126   3.0889548   1.2095631
O   -3.8596500   1.3274218   0.2071804
H   -3.5290100   0.5531534   0.6621935
H   -4.1421954   1.0010066  -0.6469113
O   -1.7723948   2.6852979  -0.0487989
H   -2.5924008   2.1600783   0.0138130
H   -1.1333152   2.4285913   0.6424786
H   -1.3771269   2.6207613  -0.9386213
49
   Energy =    -929.5039672      kJ/mol
O   -0.1112703   4.4730292   1.3238739
H    0.6826885   4.1870250   0.8725621
H    0.1542732   5.2588975   1.8011044
O   -3.2679302   1.5133617   0.8487532
H   -3.1132230   2.2096258   0.2106833
H   -3.2322087   0.7061384   0.3359514
O   -1.3423734   2.9154296  -3.0472534
H   -1.7315269   3.3714474  -2.3012919
H   -1.9565288   3.0641509  -3.7659650
O   -0.7655397   1.7548328   2.2303928
H   -0.6088551   2.6980903   2.1908128
H   -1.6453386   1.6427855   1.8708784
O    4.3169906   1.5827587   0.2232823
H    5.2536077   1.6289984   0.4142313
H    3.9881730   0.8949778   0.8018043
O    1.5577236   2.9370556  -3.0021839
H    1.9257335   3.3425952  -3.7870135
H    0.6107188   2.9734312  -3.1352631
O   -0.5663498  -1.7152424   0.9921442
H   -0.2274379  -1.4672025   1.8520664
H    0.2147621  -1.8986035   0.4705178
O    1.9811301   3.1759619  -0.1837819
H    2.8542337   2.8209800  -0.0178629
H    1.9233025   3.2340496  -1.1372666
O   -2.3355977   4.0206100  -0.5664994
H   -2.9915073   4.7092915  -0.4599546
H   -1.6378014   4.2577842   0.0439759
O    0.6335214  -0.4778810   3.4275485
H    0.1344646   0.3205933   3.2565736
H    0.4959600  -0.6516979   4.3585242
O   -2.8427600  -1.0261840  -0.5626201
H   -2.1820694  -1.3923955   0.0249413
H   -3.4501104  -1.7487556  -0.7203129
O    3.0255305  -0.5021415   1.6826349
H    2.7080148  -1.1032860   1.0090918
H    2.3412609  -0.5088511   2.3516501
O    1.8527929  -2.0131131  -0.5889332
H    2.1714544  -2.8014799  -1.0280049
H    2.0722644  -1.2998580  -1.1880582
O    2.7225268   0.3377174  -2.0035027
H    3.3736884   0.7384878  -1.4279830
H    2.3194636   1.0759642  -2.4599926
O   -0.6380944   0.4467329  -1.7234913
H   -0.9911849   1.1836193  -2.2216648
H   -1.4075844  -0.0649600  -1.4746805
O    0.6723457   1.0422195   0.2777969
H    0.1529049   0.7517458  -0.4955024
H    1.2503610   1.7958210   0.0538130
H    0.0937308   1.2520281   1.0350094
49
   Energy =    -929.4577600      kJ/mol
O    0.7174095  -1.3315508  -1.7455802
H    0.1974838  -1.6843296  -1.0237245
H    0.2535061  -0.5370718  -2.0091104
O    0.3911938   3.2292946   3.7960061
H    0.1011487   3.1340950   4.7030133
H    0.6254769   2.3418840   3.5249617
O    2.9295018   1.8484510  -0.7111410
H    2.1327091   2.3719866  -0.7941063
H    3.2615379   2.0542353   0.1625043
O   -1.1661334   0.7448330   0.5531763
H   -0.9933272   0.9084193  -0.3737697
H   -1.4561587   1.5900796   0.8956594
O    5.4688573  -0.0544804   2.3609457
H    6.4005502   0.1482228   2.2790246
H    5.0338075   0.7968776   2.3188449
O    1.1202679   0.7428829   2.4522737
H    1.2820629  -0.1849335   2.6220689
H    0.4741126   0.7481708   1.7463653
O    3.6468544   2.2004955   2.1199373
H    3.4667190   3.0852521   2.4371254
H    2.8371893   1.7175250   2.2843545
O    2.6704639   4.8981739   2.9218155
H    3.0231128   5.4811177   3.5938769
H    1.8845922   4.5228472   3.3185356
O    2.5347780   5.3326366   0.0201073
H    2.6525792   5.3497840   0.9696757
H    3.1178311   6.0178352  -0.3060878
O   -0.8310510  -2.1168121   0.6822568
H   -1.6294045  -2.6440197   0.6591240
H   -1.1417903  -1.2143760   0.7522667
O   -1.3693966   3.5185341   1.4467415
H   -2.0839991   4.1478290   1.5425665
H   -0.8959383   3.5653396   2.2771015
O    1.4300500  -2.2235995   2.5354116
H    0.6712225  -2.3835613   1.9746582
H    1.3873558  -2.9122585   3.1985686
O    0.4878852   3.5199240  -0.8574335
H    1.0746245   4.2643114  -0.7252378
H   -0.1208424   3.5607408  -0.1201168
O   -0.4875969   1.2377432  -2.2867537
H   -0.1227169   2.0799569  -2.0158479
H   -0.9529948   1.4289505  -3.1008150
O    3.7422342  -1.7533026   0.8508013
H    3.0434943  -1.9870524   1.4615180
H    4.3628192  -1.2503668   1.3778507
O    2.9915770  -0.5546454  -1.1494070
H    3.3254842  -1.0334972  -0.3674910
H    2.1078065  -0.8752887  -1.4107943
H    2.9890097   0.4096731  -1.0001796
49
   Energy =    -929.3968432      kJ/mol
O   -2.8765882   3.7911824  -0.0820196
H   -2.7947344   2.9076222  -0.4404503
H   -3.7790554   4.0450774  -0.2742215
O   -1.7741694   1.3237052  -1.1498299
H   -1.2804283   1.5205054  -1.9456569
H   -1.7742710   0.3681053  -1.0980617
O    2.2178850   5.2341519   0.1113799
H    1.4118836   5.1144885  -0.3905103
H    2.6926759   5.9199826  -0.3577268
O   -1.3693625  -1.4961059  -0.7451542
H   -0.5400128  -1.4987043  -1.2226723
H   -1.1158487  -1.5563600   0.1756885
O   -0.9446720   0.9160564   3.7884906
H   -1.2337890   1.7101577   3.3394185
H   -1.4338872   0.9143102   4.6109969
O    1.1578598   4.8545034   2.7755915
H    1.3736603   5.5734643   3.3692046
H    1.5835973   5.0885340   1.9510744
O    1.1784739  -0.4325981  -2.2543571
H    1.5379972  -0.5196167  -1.3717349
H    1.7171944  -1.0137626  -2.7909010
O   -1.1366016   3.2955375   2.1598462
H   -1.7553904   3.6789267   1.5385859
H   -0.5044600   3.9935795   2.3300977
O   -0.1578345   4.3355452  -1.1498149
H   -1.0929713   4.2882435  -0.9519947
H   -0.0252467   3.6839237  -1.8380453
O    1.8831748  -0.9192321   0.4643335
H    2.5545655  -0.4429705   0.9524531
H    1.1977190  -1.0948038   1.1086752
O    0.1851235   2.1727555  -3.0908618
H    0.2407726   2.2617462  -4.0420900
H    0.7001150   1.3908262  -2.8928176
O   -0.4816685  -1.4109430   2.0845024
H   -0.6877524  -0.6998357   2.6908911
H   -0.5926423  -2.2076627   2.6029364
O    3.8373300   0.8681381   1.6843267
H    4.6841139   0.7136826   2.1025991
H    3.2903649   1.2347454   2.3787902
O    1.8417902   2.0320688   3.3502542
H    1.6479702   2.9636167   3.2477667
H    1.0110925   1.6430991   3.6231922
O    2.2237829   2.3047421  -0.2555353
H    2.8764150   1.8941732   0.3113472
H    2.3712566   3.2443284  -0.1493264
O    0.0036812   1.6402043   0.6364100
H   -0.3582070   2.3137447   1.2426821
H   -0.6052054   1.4680973  -0.1064372
H    0.8908895   1.8909812   0.3167882
49
   Energy =    -929.3560713      kJ/mol
O   -0.4987210  -1.1692788   2.3998588
H   -0.3578916  -1.7356202   1.6413895
H   -0.9993181  -0.4293334   2.0567340
O    3.4373945   2.6283435  -2.4254718
H    3.6434502   3.4015250  -2.9504315
H    4.2595874   2.1402945  -2.3847488
O    4.0027949  -1.7325030  -2.7869008
H    3.2863029  -1.1456585  -3.0279482
H    4.1968957  -2.2160031  -3.5896484
O   -0.0449057   0.0284578  -0.9868181
H    0.0991419  -0.8726162  -0.6984310
H    0.6829602   0.5206652  -0.6076157
O    4.5796798   2.5640028   3.1774932
H    4.8251282   2.0328671   2.4201946
H    5.3556000   2.5556887   3.7376093
O    1.9935182   1.8934598  -0.0175665
H    2.3137915   2.3974355  -0.7654199
H    1.4832280   2.5212780   0.4936081
O    3.4774109  -1.4407268   1.9117592
H    3.9418437  -0.6991261   1.5242261
H    3.3389404  -2.0444416   1.1822349
O    5.6107435   0.6720055  -2.0320276
H    6.5226537   0.6359122  -2.3200701
H    5.2335247  -0.1568247  -2.3263024
O    4.6517240   0.9318555   0.7447559
H    3.7884376   1.2750386   0.5149443
H    5.1094662   0.8547143  -0.0921268
O   -1.8063742   1.1789763   1.0930744
H   -2.7389359   1.2659385   0.8965612
H   -1.4153759   0.8802278   0.2722693
O    1.9692959   0.1963200  -3.3574814
H    2.3407905   1.0564923  -3.1626826
H    1.1898358   0.1412466  -2.8049780
O    0.1749596   3.2061542   1.8447343
H   -0.5837719   2.6479556   1.6756422
H   -0.1985287   4.0650025   2.0415521
O    3.0382367  -3.1575551  -0.4067992
H    3.3817104  -2.7548671  -1.2041194
H    3.4709461  -4.0100368  -0.3633398
O    0.2036350  -2.7099603   0.0396538
H   -0.3205205  -3.4324525  -0.3054799
H    1.1098179  -2.9767529  -0.1136617
O    1.8861359   1.7780702   3.7108108
H    2.7752215   2.1063202   3.5780326
H    1.3421244   2.3231599   3.1426734
O    1.6952038  -0.6404663   3.3944891
H    1.7874859   0.3190994   3.5458275
H    0.8180812  -0.8586282   3.0267296
H    2.4122515  -0.9803786   2.8266091
49
   Energy =    -929.2925779      kJ/mol
O   -2.6104885   2.2354441  -0.9468202
H   -3.2974321   2.6273366  -0.4079511
H   -2.1572810   1.6334722  -0.3568337
O   -1.1053741  -1.8380075  -2.0509889
H   -0.6338707  -2.1777348  -1.2906461
H   -0.8570573  -2.4218672  -2.7674370
O   -1.6325993   1.4159428  -5.7551107
H   -2.3254467   1.4111900  -6.4152555
H   -2.0649027   1.1263136  -4.9519420
O   -0.7327588   0.4450081   0.2806594
H   -0.4229064  -0.4465596   0.4386149
H    0.0309096   0.9971503   0.4473952
O    1.5581975   2.2924340   0.2745599
H    1.1992585   2.5962504  -0.5589325
H    1.8731211   3.0876247   0.7039153
O    0.2423891   3.4794554  -4.8598425
H   -0.3931211   2.9139566  -5.2982363
H    0.1666127   4.3199637  -5.3111240
O    2.1645418  -2.7387907  -2.6883532
H    2.8047213  -2.0316549  -2.7656858
H    1.9034939  -2.7260623  -1.7677320
O   -0.0088770   2.5274435  -2.1795325
H   -0.0177052   2.9626543  -3.0318029
H   -0.9119845   2.5900291  -1.8691597
O   -2.5144707   0.4189057  -3.2367522
H   -2.7176086   0.9891160  -2.4955056
H   -2.2926257  -0.4223752  -2.8381516
O    0.7374023  -2.2895892   0.1226299
H    1.4584277  -1.6604333   0.1343093
H    0.9079191  -2.8633403   0.8693460
O   -0.0164150  -3.1473638  -4.4608500
H    0.8057330  -3.1697269  -3.9715403
H   -0.0488591  -3.9899306  -4.9134864
O    2.7392065  -0.3221169  -0.1777849
H    3.2216254  -0.2834694  -1.0033936
H    2.4839766   0.5842245  -0.0067463
O    3.9522264  -0.4143153  -2.8156376
H    3.6076566   0.2909962  -3.3630485
H    4.8865133  -0.4423853  -3.0209940
O    2.6006642   1.5380413  -4.4545482
H    2.0559251   0.8963437  -4.9098884
H    2.1323235   2.3662052  -4.5577599
O    0.5463429  -0.3823149  -5.1113833
H    0.3091945  -1.3094609  -5.1078991
H   -0.2196756   0.0595750  -5.4771704
O    0.5190058   0.0933987  -2.6247721
H    0.2529238   1.0067232  -2.4074604
H   -0.0925777  -0.5571872  -2.2312123
H    0.5983394  -0.0328068  -3.5891185
49
   Energy =    -929.1908047      kJ/mol
O    4.4770946   3.1809436  -0.1405596
H    5.0282329   2.8134777   0.5501405
H    3.5822697   2.9895651   0.1396436
O    0.0624030   0.6134006   1.2444839
H   -0.7313447   0.4399382   0.7387897
H   -0.2300251   0.6170083   2.1557050
O    0.1639726   4.3480983  -1.9608950
H   -0.2495627   5.2053811  -1.8613659
H    0.7440870   4.4480485  -2.7154337
O    2.2872174  -0.5410756  -0.1991731
H    1.5563412  -0.3315202   0.3819963
H    2.1576153  -1.4620631  -0.4246428
O    4.3295412   0.2159704  -4.6158560
H    5.1777972   0.3277437  -5.0445982
H    4.3028996   0.9064180  -3.9537204
O    1.9760898   4.1335992  -4.2131272
H    2.1759506   4.7747369  -4.8949258
H    1.7791281   3.3285317  -4.6915870
O   -0.5588604  -1.7314336  -2.1360542
H    0.1864823  -2.2758708  -1.8832629
H   -0.3927286  -1.5079298  -3.0516401
O    3.7114210   2.2913650  -2.7462363
H    4.0211215   2.6176144  -1.9015481
H    3.2806939   3.0442485  -3.1505776
O    1.6528639   2.6607227  -0.0927080
H    1.0952623   3.2787559  -0.5649015
H    1.0407977   2.1110698   0.3962786
O    1.9919066  -3.1009598  -1.5165939
H    2.2158083  -4.0060983  -1.3010861
H    2.4162901  -2.9433894  -2.3597555
O   -2.0657596   0.1418522  -0.6577883
H   -1.6777769  -0.6027121  -1.1170755
H   -3.0023417  -0.0532620  -0.6333847
O    2.9390080  -2.3039482  -4.1978421
H    3.4670390  -1.5109799  -4.2885932
H    3.3853743  -2.9526088  -4.7417610
O    0.3114693  -1.1594688  -4.9344117
H   -0.1308381  -1.5985649  -5.6606417
H    1.1368131  -1.6335136  -4.8347099
O    1.7053472   1.5266524  -5.3789054
H    2.5522806   1.0859765  -5.3128772
H    1.0619822   0.8290929  -5.2550369
O   -0.4202587   1.6023583  -2.6195938
H   -1.0439189   1.2232887  -2.0005580
H   -0.4017619   2.5338705  -2.4009751
O    1.8572993   0.6445928  -2.3499883
H    2.5413128   1.3286871  -2.4777617
H    1.9746522   0.1803699  -1.4997465
H    0.9604382   1.0211889  -2.4274554
49
   Energy =    -929.1828413      kJ/mol
O   -1.2707768   3.2187565  -1.1471442
H   -1.7625535   2.4017717  -1.2280327
H   -0.8007822   3.2986842  -1.9769441
O    3.4264385  -2.0059317  -2.7043023
H    3.4650746  -2.0957978  -1.7523135
H    4.2680741  -2.3426280  -3.0111189
O    0.3150371  -2.4408058  -0.6590587
H    0.3806623  -2.4817719  -1.6129279
H    1.2229420  -2.4262692  -0.3568194
O   -0.2260406   0.4310080  -3.1024211
H   -1.0287028   0.3235982  -2.5924724
H    0.0210022  -0.4595620  -3.3508283
O    4.4413223   2.9067398   2.2338366
H    4.2682262   3.1481540   3.1435664
H    5.3879185   3.0071607   2.1352340
O    1.6712728   1.3027630  -1.0076347
H    2.1012325   2.0055213  -1.4945810
H    1.0742397   0.9035060  -1.6400875
O    0.1737227   0.9393865   2.0218375
H    1.0628235   0.6168873   1.8757370
H   -0.3911260   0.2586709   1.6565659
O    3.1369011  -2.2622232   0.2082887
H    3.1981179  -1.4279767   0.6731936
H    3.5039973  -2.9031495   0.8168158
O    3.0307406   0.4447622   1.3239597
H    3.5607391   1.1609585   1.6732673
H    2.6774503   0.7865089   0.5028346
O    0.2780313   3.1942489  -3.6939270
H    0.1328228   2.2485466  -3.7142495
H   -0.0707438   3.5082019  -4.5279778
O    0.7221847  -2.2473983  -3.6195364
H    1.6688113  -2.2372595  -3.4793701
H    0.5882181  -2.9034050  -4.3033195
O    2.7541407   3.7403552  -2.2667295
H    1.9903368   3.7297968  -2.8432217
H    3.4873091   3.9520512  -2.8442243
O   -1.6110506  -1.0375506   0.8403144
H   -1.0006202  -1.5943996   0.3574634
H   -2.1018118  -1.6441821   1.3943929
O   -2.5515193   0.6250986  -1.3481102
H   -2.3597197   0.0746678  -0.5891041
H   -3.4876540   0.5012013  -1.5035206
O    2.3643369   4.1366528   0.5602930
H    2.6158101   4.0807335  -0.3613824
H    3.1154698   3.7819964   1.0355501
O    0.1190713   3.1453700   0.8956529
H   -0.4029038   3.1463575   0.0711975
H    0.1447952   2.2567074   1.2978999
H    1.0185023   3.4930486   0.7462238
49
   Energy =    -929.0614799      kJ/mol
O   -3.2013295  -3.3491218   2.6499708
H   -2.5386083  -3.5741195   3.3026789
H   -3.1229033  -2.4010414   2.5458360
O    3.0707766  -3.2810042   2.0266873
H    2.8276356  -2.3877340   2.2691786
H    3.9824461  -3.3651964   2.3052942
O    1.1071898  -0.4214098  -0.1804188
H    1.5372713  -0.3145433   0.6677915
H    1.8271396  -0.5104407  -0.8045959
O   -0.3521370  -1.2443936   3.6942752
H   -0.5921319  -2.0528154   4.1467217
H   -1.1827615  -0.8937246   3.3734240
O    0.1045992  -4.5595155  -1.8645877
H    0.9614414  -4.2179395  -1.6096395
H    0.2779387  -5.0807622  -2.6482372
O   -0.1885763  -2.8612207   1.1312434
H    0.2870928  -2.2678625   0.5502819
H   -0.2732546  -2.3762723   1.9519175
O   -2.2668389  -2.9204081  -1.4507097
H   -2.0429561  -2.0354220  -1.1634339
H   -1.4315493  -3.3046322  -1.7162552
O    3.2810110  -0.9247033  -2.1044332
H    4.1598823  -0.5478906  -2.0663722
H    3.0499695  -0.9006066  -3.0328137
O    2.5849051  -3.5523273  -0.9088314
H    2.9194926  -2.7368738  -1.2815754
H    2.7353049  -3.4650794   0.0322419
O   -1.0267555  -3.9895382   4.4839281
H   -1.1789927  -4.4750187   5.2944734
H   -0.3564311  -4.4947745   4.0243056
O    2.1681830  -0.5343729   2.5642120
H    1.3457468  -0.6889316   3.0284981
H    2.5962575   0.1628371   3.0607013
O    1.0740264  -5.2908873   2.9203952
H    1.6977336  -4.6306726   2.6188041
H    1.6198827  -6.0220507   3.2089993
O   -1.7230494  -0.1817269  -0.4944563
H   -1.9461516   0.5401002  -1.0818594
H   -0.7694836  -0.1456501  -0.4219175
O   -2.7837590  -0.4935148   2.2329778
H   -3.4919590   0.1370459   2.3621957
H   -2.5032491  -0.3567349   1.3282918
O   -0.6317942  -5.9872901   0.6160486
H   -0.0541464  -5.7088964   1.3264507
H   -0.2280550  -5.6304836  -0.1748592
O   -2.6157507  -4.4581773   0.5003012
H   -2.4937200  -3.8216349  -0.2291561
H   -1.8438471  -5.0485805   0.5884746
H   -2.8106420  -4.0015834   1.3403755
49
   Energy =    -928.9835602      kJ/mol
O    2.3702355   0.1651373   4.1903820
H    2.9961544  -0.5576047   4.2318654
H    2.8741907   0.8986613   3.8384971
O    4.8854654  -3.4127992  -0.9354351
H    4.6531098  -2.8014799  -1.6341131
H    5.6071528  -3.9268692  -1.2970296
O    4.2984484   1.4299085  -0.9917775
H    4.8722987   1.1765116  -0.2690486
H    4.2372249   0.6448842  -1.5356890
O    4.2740178  -1.6807746   1.2831043
H    4.6675213  -2.2220752   0.5989991
H    4.7833134  -0.8706489   1.2702392
O    0.0120030  -3.7135783  -0.2299007
H    0.7795291  -4.2786534  -0.1436160
H   -0.5998239  -4.2202844  -0.7635372
O    1.8051151  -1.3972261  -0.4444837
H    1.2333239  -2.1637055  -0.4068613
H    2.4869005  -1.5748716   0.2031752
O    2.5803772  -4.7856491   0.3949000
H    3.3745819  -4.4174414   0.0082306
H    2.6949655  -4.6658011   1.3374271
O    3.8485648  -1.1437975  -2.5412342
H    3.5950918  -1.0613784  -3.4603695
H    3.0189004  -1.2102593  -2.0689091
O    0.5124622   0.9144138   0.7239070
H    1.0904595   1.6714501   0.6308139
H    0.9229744   0.2327092   0.1922964
O    4.1403778  -2.1768209   4.1168505
H    4.3392081  -2.0645054   3.1874943
H    4.9944477  -2.2955339   4.5319686
O    5.6985386   0.8109131   1.5503446
H    6.6028117   1.1018670   1.6664796
H    5.1826363   1.4116920   2.0877093
O    2.3113095  -4.3423495   3.3337834
H    2.2340284  -5.0573249   3.9652016
H    2.9167297  -3.7249460   3.7438206
O    2.4723542   3.0729454   0.4605910
H    2.2819495   3.8996670   0.0177269
H    3.0740315   2.6184624  -0.1287145
O    3.7451241   2.4510737   3.0016119
H    3.8323796   3.2227125   3.5609072
H    3.2717714   2.7655345   2.2316100
O    0.0835807  -2.6667964   2.5025781
H   -0.0954940  -3.0031931   1.6247281
H    0.7716857  -3.2384752   2.8424989
O    0.3239744  -0.2617114   2.8878348
H    0.1967952  -1.2174316   2.7374690
H    1.1145649  -0.0908289   3.4336841
H    0.3628237   0.2277591   2.0445703
49
   Energy =    -928.5640158      kJ/mol
O    1.8500898   1.2543419  -2.0239579
H    1.7584525   2.1215285  -1.6296974
H    1.0265276   0.8108875  -1.8216099
O    0.4867936   0.0910962   4.9205252
H    0.6607275  -0.2287450   4.0354829
H   -0.0053973  -0.6154011   5.3382104
O    2.4557319   3.2831778   3.6335179
H    2.7920911   2.6788986   4.2950013
H    1.5043475   3.1988717   3.6936125
O   -0.1680372   1.9813868   0.9710757
H    0.3861725   2.6517654   0.5719572
H   -0.3807662   2.3303782   1.8364095
O    5.0933018  -2.3645851   1.4055653
H    5.7034480  -2.9099888   1.9016577
H    4.7768020  -1.7214564   2.0396510
O    1.1928278  -0.3431555   2.1490256
H    1.1593843  -1.0041161   1.4577486
H    0.8349871   0.4462520   1.7432708
O    3.9545276  -0.2228089   2.9794109
H    3.0378335  -0.2653354   2.7079063
H    3.9256882   0.1398260   3.8645750
O    3.1965375   1.0926743   5.5392731
H    2.3161227   0.7204976   5.5862379
H    3.4941515   1.1195033   6.4484251
O    4.7408332   1.3819107   0.7067766
H    4.5265035   0.8987187   1.5045482
H    4.4748364   2.2821199   0.8931106
O   -0.6250263   0.0101349  -1.1141777
H   -1.5060089  -0.0714666  -1.4789544
H   -0.7228127   0.6242617  -0.3867593
O   -0.4679366   2.6582954   3.7925938
H   -0.3417810   1.8455507   4.2818607
H   -1.1382954   3.1323621   4.2842554
O    1.0895621  -2.1847603  -0.1208409
H    1.9192821  -2.1975147  -0.5975518
H    0.5256948  -1.6086933  -0.6366430
O    3.7794108   4.0747190   1.2762973
H    3.3641358   3.9075158   2.1221348
H    4.3712692   4.8085333   1.4408316
O    1.5885003   3.7502273  -0.5800075
H    2.3395320   3.9637227  -0.0266340
H    1.3540559   4.5795102  -0.9961528
O    3.9233231  -2.1201780  -1.1197042
H    4.3573197  -2.3278321  -0.2924328
H    4.2922270  -2.7421375  -1.7465436
O    4.0361646   0.3492389  -1.3851254
H    4.3383746   0.7650164  -0.5556775
H    4.0299818  -0.6238114  -1.3121836
H    3.1624892   0.6901004  -1.6547369
49
   Energy =    -928.4320518      kJ/mol
O   -3.1305046  -3.6083811  -0.7210949
H   -2.3791657  -3.3463548  -1.2527745
H   -3.8878774  -3.2499089  -1.1834102
O   -2.7452960   3.6113799  -3.3948831
H   -3.1698576   4.2735480  -3.9399814
H   -2.3949557   2.9760037  -4.0189103
O    0.5760422   1.5635493  -2.8234721
H    0.3583824   2.3989965  -2.4105513
H   -0.0644938   1.4706057  -3.5284021
O   -3.0413452  -0.8907471  -3.3939304
H   -3.8309306  -1.3902398  -3.1867753
H   -2.3238838  -1.4242876  -3.0527048
O   -2.3183690   0.6277271   2.9472838
H   -2.2268491   1.2011984   3.7079453
H   -2.2026825   1.2075467   2.1947699
O   -3.9323125   1.3961578  -1.7752527
H   -3.5818484   0.6624217  -2.2798887
H   -3.7255111   2.1688257  -2.3006753
O   -0.6849743  -1.6359450   1.9256448
H   -0.9993859  -0.8759977   2.4150083
H   -0.3208406  -1.2685593   1.1204829
O   -0.6861827   3.8984773  -1.3242061
H   -1.3444478   4.0293643  -2.0064135
H   -0.2958275   4.7632050  -1.1988260
O   -2.0352545   1.9002832   0.4295844
H   -1.5439759   2.6378419   0.0683315
H   -2.7170637   1.7258828  -0.2189307
O   -5.3376564  -2.2862892  -2.0995696
H   -5.6776099  -1.6255138  -1.4965283
H   -6.1139990  -2.7580371  -2.4005636
O   -1.6917876   1.2903119  -4.7875912
H   -1.4941442   1.1148738  -5.7073791
H   -2.1494676   0.5054663  -4.4869292
O   -5.9208297  -0.0282524  -0.2774413
H   -5.3596198   0.5757080  -0.7633699
H   -6.7543689   0.4343265  -0.1932731
O   -0.1893856  -0.2216690  -0.6148804
H    0.2370848   0.2797357  -1.3095513
H   -0.8431045   0.3769198  -0.2540559
O   -0.9011106  -2.5221458  -2.1992328
H   -0.5599451  -1.8114345  -1.6566954
H   -0.1209969  -2.9715343  -2.5237694
O   -4.5433092  -1.0495380   2.0765314
H   -3.9765051  -0.3529924   2.4073010
H   -5.0089323  -0.6508636   1.3416130
O   -2.8606242  -2.7968917   1.5878021
H   -3.5674543  -2.1582246   1.7991814
H   -2.9603588  -3.1496225   0.6834683
H   -1.9770578  -2.4043681   1.7197913
49
   Energy =    -928.3382013      kJ/mol
O   -2.2728012  -1.6457661   1.1077702
H   -2.3703492  -2.3757835   0.4966972
H   -1.3284272  -1.4987114   1.1565966
O    2.1530976  -0.5458325  -4.5048539
H    2.4822093  -0.8670989  -5.3440944
H    2.5963258  -1.0860799  -3.8509939
O    2.0895168   0.5889400  -0.8339849
H    2.0433427   1.1570900  -1.6027013
H    2.5173277  -0.2068371  -1.1495287
O    0.4322860  -2.9362880  -1.1028501
H   -0.3945964  -3.4143942  -1.0434253
H    0.4773808  -2.4335952  -0.2897587
O   -3.6669999   2.3849567  -3.3948289
H   -3.9221105   3.3066901  -3.3605162
H   -2.7263067   2.3899865  -3.2189815
O   -0.5056449  -1.0933102  -3.2184358
H    0.2582484  -0.9795308  -3.7835663
H   -0.1887768  -1.6303770  -2.4924846
O   -1.4804422   2.1395230   0.1118918
H   -0.6578990   2.1844142   0.5989839
H   -1.2133727   2.1000473  -0.8062405
O    1.9411508   2.1397116  -3.3797100
H    2.4714504   2.8474624  -3.7453906
H    2.1304047   1.3856048  -3.9377038
O   -0.8991110   1.8083307  -2.6914087
H   -0.8630734   0.8588038  -2.8052120
H   -0.0458519   2.1184891  -2.9940667
O   -2.4212462  -3.7559782  -0.9091803
H   -2.9248589  -4.5616645  -0.7947461
H   -2.8084063  -3.3386207  -1.6784468
O    2.9888031  -1.9695965  -2.1035590
H    2.2492691  -2.4892312  -1.7890427
H    3.7591172  -2.4966330  -1.8921353
O   -3.2068085  -2.1282192  -3.2169045
H   -2.3317649  -1.7843012  -3.3954271
H   -3.5412987  -2.3892043  -4.0747241
O    1.1407057   2.1418084   1.3966315
H    1.7114049   1.8227315   0.6978157
H    1.6345294   2.8537492   1.8029930
O    0.5745561  -1.0963668   1.1335304
H    0.9267352  -0.3786872   0.6074533
H    0.8735652  -0.9103301   2.0233816
O   -4.3828826   0.1390524  -1.7664801
H   -4.2418600   0.8944951  -2.3368048
H   -4.0746713  -0.6084881  -2.2783787
O   -3.2778070   0.4969639   0.3947100
H   -3.7505383   0.3853709  -0.4516101
H   -2.9126860  -0.3507644   0.7112995
H   -2.5828810   1.1784805   0.3254382
49
   Energy =    -928.2321402      kJ/mol
O   -2.0448078  -2.8117702   0.7200095
H   -1.6265648  -3.5644616   0.3024215
H   -1.3170013  -2.2495781   0.9847528
O    2.1163072  -0.9933947  -5.0702377
H    1.8177882  -0.0906786  -5.1790554
H    2.6690845  -0.9704899  -4.2893639
O    2.2408091   1.6694149  -2.1224881
H    2.9763093   2.2631287  -1.9728399
H    2.6367748   0.7984794  -2.1455906
O    1.1910347  -2.6434940  -0.9920341
H    0.7534046  -3.4859048  -0.8708924
H    0.8967875  -2.1120818  -0.2525269
O   -4.1615731  -0.9997392  -4.8399792
H   -4.7649140  -0.4474040  -5.3367255
H   -3.3531163  -0.4897724  -4.7932583
O   -0.0461558  -2.3879249  -3.6656569
H    0.2997313  -2.4004805  -2.7734374
H    0.6772415  -2.0582917  -4.1984697
O   -2.3576707   0.4869351  -1.5165776
H   -2.0960704   0.4323140  -2.4355080
H   -1.5897511   0.8423484  -1.0695516
O    0.8479106   1.7557502  -4.7600867
H    0.9744952   2.5604181  -5.2624184
H    1.3044204   1.9145874  -3.9341201
O   -1.5419320   0.1153934  -4.2660558
H   -0.8483634   0.7125752  -4.5456766
H   -1.0946528  -0.7168802  -4.1140251
O   -0.6767004  -4.9289346  -0.7484233
H   -0.6153481  -5.8357398  -0.4487711
H   -1.0748229  -4.9898626  -1.6165463
O    3.2562459  -1.0487555  -2.2856956
H    2.6751681  -1.6621383  -1.8362945
H    4.1319060  -1.4150739  -2.1637059
O   -1.7687154  -4.6728486  -3.4536425
H   -1.1710602  -3.9691697  -3.7056259
H   -1.7687541  -5.2672654  -4.2036559
O    0.0360674   1.5092442  -0.1921212
H   -0.0951701   2.3680935   0.2091343
H    0.7683113   1.6358707  -0.7951435
O    0.1925424  -1.0197324   1.2308602
H    0.5608986  -0.9044303   2.1065716
H    0.1396467  -0.1331250   0.8745167
O   -4.0328659  -2.9399257  -2.7672482
H   -4.1479535  -2.3576347  -3.5179434
H   -3.3537073  -3.5551450  -3.0431106
O   -3.5219866  -1.5519973  -0.8107570
H   -2.9669318  -2.0547129  -0.1851559
H   -3.0901812  -0.7184261  -1.0770065
H   -3.7588897  -2.0925044  -1.5878764
