46
   Energy =     -905.3607296686  kJ/mol
O   -1.9225610  -3.1335813  -1.6049268
H   -2.0635071  -2.4538637  -2.2636904
H   -1.2149711  -3.6702571  -1.9615034
O    1.0876909  -2.8878468   1.1826389
H    1.4623144  -3.0237009   0.3125515
H    1.5886155  -2.1590654   1.5484304
O    0.1490652  -2.5674822  -4.8270522
H    0.3422853  -2.8083027  -5.7328793
H    0.2226148  -3.3878474  -4.3397712
O    1.1627400   1.4726382   1.3520226
H    1.1568810   2.2097752   1.9623061
H    1.3446992   1.8681571   0.4997862
O    2.7831746  -0.6765635   1.7155620
H    2.2767495   0.1326671   1.6482515
H    3.2077491  -0.6234097   2.5715775
O    2.1466985  -3.0878262  -1.3826291
H    1.9166380  -2.2868514  -1.8531212
H    3.0881306  -3.0131397  -1.2277784
O    1.3517108  -0.9790815  -2.9161322
H    1.1539941  -1.3612025  -3.7709673
H    2.1009550  -0.4058545  -3.0770520
O    1.5066310   2.3395806  -1.1286708
H    2.2137699   1.8819966  -1.5830084
H    0.7151533   2.0930063  -1.6068083
O    4.2803373  -1.2233485  -0.5693142
H    3.8567022  -0.9975948   0.2585867
H    5.2032043  -1.3376691  -0.3432644
O   -1.3217916   0.3471279   0.5392472
H   -1.1542110   0.5339146  -0.3842671
H   -0.5787629   0.7349456   1.0011531
O    0.3082256  -4.4797487  -2.8405474
H    0.2934663  -5.4354928  -2.8873091
H    1.0929843  -4.2764999  -2.3319268
O   -0.6537906   0.7532807  -2.1034686
H   -1.4093991   0.6474012  -2.6811333
H   -0.0429799   0.0703270  -2.3797579
O   -2.0725459  -1.2393287  -3.7183758
H   -1.4482513  -1.6446505  -4.3198920
H   -2.9022901  -1.2431954  -4.1951995
O    3.4714191   0.6642821  -2.4302261
H    3.9248803   0.1032966  -1.8013227
H    4.1733548   1.0816024  -2.9292063
O   -1.2931493  -2.1669638   0.6830022
H   -1.3427394  -1.1925405   0.6679834
H   -1.5702423  -2.5492476  -0.1709675
H   -0.4016043  -2.4727168   0.9356845
46
   Energy =     -904.9388031523  kJ/mol
O    1.5225507  -0.3343062  -1.0391451
H    1.1227400  -1.1568622  -1.3209327
H    0.7940629   0.1798904  -0.6916416
O    3.0458007   1.8313123   2.0412706
H    2.2944004   2.3377802   1.7334734
H    2.9342599   1.7895324   2.9908307
O   -3.9867808  -0.9121248   0.3254476
H   -3.6436610  -0.5872999  -0.5067837
H   -4.9022821  -0.6334557   0.3326720
O    1.0192176  -0.7582485   4.9709354
H    1.0388053  -1.3329844   5.7358839
H    0.1133375  -0.4533962   4.9230019
O    2.3543782   1.6839327   4.7764142
H    2.0612288   0.8044368   5.0139044
H    2.9634437   1.9299361   5.4723832
O    0.6148253   3.1258977   1.3952124
H    0.2617454   3.1521440   2.2843114
H    0.6156114   4.0395013   1.1102930
O   -0.5926105   1.0297315   0.0574147
H   -0.2773219   1.8679461   0.3948176
H   -0.9516058   0.5824496   0.8235168
O   -1.4199728   0.3692112   4.4704372
H   -2.1825407   0.3457914   5.0481854
H   -1.7386127   0.0201715   3.6382766
O   -0.1091740   2.8800361   3.9462201
H    0.7104923   2.6540561   4.3854597
H   -0.6872114   2.1374032   4.1200598
O    1.8457561  -2.1198075   2.6238522
H    1.0582036  -2.4588176   2.1987823
H    1.5240835  -1.6854304   3.4135955
O   -2.2316624  -0.1183700  -1.7399941
H   -2.4188562   0.2658574  -2.5962529
H   -1.7184614   0.5488097  -1.2846400
O   -0.5711134  -2.8745708   1.3004897
H   -0.9472997  -3.7367535   1.4764902
H   -0.5651821  -2.8056798   0.3459897
O   -0.5218818  -2.3047761  -1.4156965
H   -1.1923568  -1.6631563  -1.6494455
H   -0.5794190  -2.9718758  -2.0994499
O   -1.8615573  -0.5119080   1.9735700
H   -1.4956085  -1.3862314   1.8413151
H   -2.7278247  -0.5506132   1.5686823
O    2.9855941  -0.4832349   1.0230183
H    2.4980009  -0.4621439   0.1780369
H    3.0488606   0.4067481   1.4181298
H    2.5878312  -1.1202602   1.6460504
46
   Energy =     -901.8069463071  kJ/mol
O    2.2159992  -1.2519270  -4.0001332
H    1.3486070  -1.2329669  -3.5962490
H    2.7651315  -1.7147586  -3.3676050
O    5.2907743   1.3718647  -2.8879941
H    5.1762708   1.8714798  -2.0798326
H    5.6664164   0.5387846  -2.6038784
O   -0.3537917   1.6647422   0.3187672
H   -0.8242886   2.1370903   1.0053320
H    0.4897702   2.1121120   0.2546199
O    3.7976728  -2.1362862  -1.9033927
H    3.5098208  -2.9198237  -1.4353526
H    3.5171630  -1.4087464  -1.3485491
O    6.2443224  -1.0402215  -1.7011078
H    7.0360201  -1.4618837  -2.0346747
H    5.5487118  -1.6788595  -1.8564095
O    5.0279661   2.6240388  -0.3310241
H    5.6595934   3.3309998  -0.2002403
H    5.3623037   1.9021304   0.2008761
O    3.0690499  -0.0859194  -0.2436346
H    3.7464779  -0.1667178   0.4274944
H    2.2992259  -0.5047157   0.1408547
O    2.4507770  -3.2565264   0.2971180
H    1.6404587  -2.7783668   0.4720435
H    2.3407479  -4.0902862   0.7538339
O    5.6412326   0.1146009   0.7337448
H    6.1302505  -0.1526465   1.5117496
H    6.0444325  -0.3748898   0.0170301
O    1.3965875   2.6960128  -3.0998883
H    0.5043112   2.3507731  -3.0774436
H    1.6675839   2.7203724  -2.1823815
O    2.1431714   2.4532055  -0.4513918
H    2.8216070   3.0799549  -0.2008691
H    2.5771555   1.6011892  -0.4116744
O   -0.2375101  -1.1281765  -2.5309014
H   -0.8970827  -1.7646442  -2.8060815
H   -0.6751413  -0.2805915  -2.6079076
O   -1.0881893   1.4831809  -2.3336788
H   -1.9273363   1.8624365  -2.5941567
H   -1.0322315   1.6478773  -1.3926181
O    0.5940262  -1.1091705   0.1609187
H    0.2765864  -1.1806544  -0.7390664
H    0.1134978  -0.3667158   0.5265754
O    3.0876655   1.1246590  -4.1609970
H    2.7598100   0.2061808  -4.1279195
H    2.4255911   1.7502385  -3.8110064
H    3.9404914   1.2136571  -3.6952150
46
   Energy =     -900.6624826778  kJ/mol
O    2.0446960   4.3099591  -4.8107535
H    2.0575940   4.7659281  -3.9694586
H    1.1289930   4.0610247  -4.9347329
O    5.2351644   2.6320773  -2.5852042
H    4.9449595   3.3056649  -1.9704587
H    5.2861281   1.8337465  -2.0599214
O   -0.8039066   4.4795742  -1.9581861
H   -1.3865009   5.1360530  -1.5767799
H    0.0711271   4.8580756  -1.8750960
O    2.6616907  -0.9148974  -1.4068263
H    2.5163480  -1.8603895  -1.4346022
H    2.1010802  -0.6067713  -0.6950501
O    5.0940561   0.3339612  -0.8592435
H    5.8605498  -0.2258264  -0.7368651
H    4.3985342  -0.2666150  -1.1264676
O    4.2746960   4.4435085  -0.5576467
H    4.0575984   3.8257395   0.1402655
H    4.9521369   5.0040029  -0.1797962
O    2.2429151   2.4094931  -1.7217005
H    2.7227143   2.2506473  -0.9090431
H    1.3522928   2.1122498  -1.5365257
O    1.1525620   0.3066671   0.5993587
H    0.7196803  -0.1797860   1.3006633
H    0.4436786   0.7758882   0.1598509
O    3.5666135   2.0385874   0.7094109
H    2.8508356   1.5475861   1.1124383
H    4.2053253   1.3708061   0.4604798
O    2.0663919   0.1604804  -4.0080257
H    1.1397730   0.3989102  -4.0275160
H    2.2237871  -0.1171285  -3.1058000
O    1.8329969   5.0063882  -2.1214892
H    2.1387124   4.1337590  -1.8746944
H    2.4122667   5.6055208  -1.6510236
O   -0.6780106   0.9567792  -3.8481517
H   -0.8102354   1.8082553  -4.2645124
H   -1.3169065   0.3819995  -4.2692118
O   -0.7530574   3.6152296  -4.5728145
H   -0.9344864   4.0439371  -3.7366658
H   -1.3587155   4.0260342  -5.1894742
O   -0.4063279   1.7408730  -1.1747404
H   -0.7230198   2.6431856  -1.2120155
H   -0.6856368   1.3540906  -2.0043410
O    3.5097783   2.2409166  -4.4465626
H    2.9567737   1.4578174  -4.2645540
H    2.9617902   3.0310735  -4.6125345
H    4.1496829   2.3980695  -3.7268329
46
   Energy =     -900.6466142474  kJ/mol
O   -3.0768362  -3.0422246   0.7246528
H   -2.3893893  -3.3437477   0.1310605
H   -2.6788649  -3.0846765   1.5939444
O   -2.7367377   0.1175226  -1.9485349
H   -1.9594909   0.6637156  -1.8327253
H   -2.4234860  -0.6458674  -2.4332620
O    0.8579839  -0.2524110   4.4495457
H    1.4217597  -0.4158337   5.2053903
H    1.0428935   0.6538193   4.2037686
O   -1.0377329  -3.8949156  -1.0687222
H   -0.1551519  -3.6459590  -0.7950024
H   -1.0013108  -4.8469379  -1.1591560
O   -1.4620120  -2.1090951  -3.1723640
H   -1.7422950  -2.4494522  -4.0217460
H   -1.4416039  -2.8766786  -2.6011807
O   -0.2383285   1.3464605  -1.5507152
H    0.0186571   2.1533354  -1.9965432
H    0.3217272   0.6717209  -1.9340107
O   -0.1776495   1.0285778   1.1804259
H    0.0801811   0.1089816   1.2413976
H   -0.1272062   1.2304845   0.2463272
O    1.3724703  -2.7722247  -0.3236392
H    1.2893290  -2.3961384   0.5524304
H    2.2149612  -3.2259871  -0.3109926
O    0.9870061  -0.8323827  -2.4465761
H    1.2522890  -1.4148663  -1.7351064
H    0.2762232  -1.2987216  -2.8860839
O   -2.7525985   0.8437386   2.1209040
H   -2.6090552   0.4056510   2.9595492
H   -1.8733724   1.0508423   1.8048016
O    0.9539929   2.1818232   3.3923326
H    0.6843272   2.0100095   2.4903283
H    1.6513691   2.8325561   3.3144582
O    0.5649846  -1.5834006   1.9787085
H   -0.1599595  -2.1150232   2.3068620
H    0.9888328  -1.2432274   2.7664180
O   -1.8807099  -0.5877076   4.4869411
H   -2.3208273  -0.3507286   5.3030226
H   -0.9613072  -0.3692061   4.6379609
O   -1.6182786  -2.9326782   3.1301473
H   -1.8723730  -2.2458944   3.7462766
H   -1.5533239  -3.7232658   3.6655008
O   -3.7122344  -0.6078615   0.2756155
H   -3.3628862  -0.3145193  -0.5869921
H   -3.5019846  -1.5459625   0.4427893
H   -3.3918109  -0.0381649   1.0001569
46
   Energy =     -899.3518296917  kJ/mol
O   -1.2337041  -0.4637065  -1.0873305
H   -1.9837651  -1.0404996  -0.9439101
H   -1.6117327   0.4141865  -1.1347596
O    1.2211386   1.6556623   1.4508297
H    1.4339854   1.6872334   2.3833267
H    0.3684524   2.0850823   1.3846782
O   -4.7749081   0.6440887   0.0347869
H   -5.6960290   0.8822924   0.1379689
H   -4.4150644   0.6879692   0.9204721
O   -0.1463192  -0.4397679   4.8714121
H    0.1318716  -0.8764984   5.6762274
H    0.4341596   0.3173687   4.7963146
O    1.0900248   1.9486310   4.3081830
H    1.7901805   2.3820361   4.7958235
H    0.3558184   2.5612359   4.3470074
O   -1.3702767   2.5772400   1.4448555
H   -1.8807894   1.7743625   1.5478890
H   -1.6526871   2.9348096   0.6032858
O   -3.0154476   0.5307252   2.0268689
H   -2.7924772  -0.3948633   1.9298052
H   -3.0717174   0.6660768   2.9725776
O   -2.7120369   0.7117697   4.7469544
H   -1.8542574   0.3048791   4.8673932
H   -2.5531303   1.6474564   4.8697965
O   -1.3178667   3.2704825   4.0909959
H   -1.4338839   3.2782074   3.1410846
H   -1.4785511   4.1748209   4.3597036
O   -0.0170588  -2.1129059   2.5635970
H   -0.9403466  -2.3323372   2.4401431
H    0.0001647  -1.5896450   3.3646916
O   -2.6214866   2.0348242  -1.0711639
H   -3.5043052   1.7299789  -0.8624729
H   -2.7123895   2.4717726  -1.9177240
O   -2.7490584  -2.1715858   2.1024609
H   -3.2069054  -2.4590409   1.3127793
H   -3.3851141  -2.2946912   2.8068255
O   -3.6664572  -1.8628883  -0.5433579
H   -4.2713703  -1.1232889  -0.4892823
H   -4.0275377  -2.4181756  -1.2341025
O   -4.3123270  -1.6359669   4.3232081
H   -3.9938808  -0.8315959   4.7323910
H   -4.7518956  -2.1072892   5.0306585
O    0.6824475  -0.6725834   0.5996172
H    0.4346134  -1.2497906   1.3463405
H   -0.0391251  -0.6092987  -0.0542281
H    0.9577711   0.2105015   0.9103319
46
   Energy =     -899.2972287090  kJ/mol
O   -0.2629126   1.2308850  -1.4306136
H    0.3043018   1.9559465  -1.1690704
H   -1.0930221   1.4034935  -0.9867942
O    3.2017754  -0.4120716  -0.1271932
H    3.5791255  -1.0173616   0.5108367
H    3.0354302   0.3882166   0.3705208
O   -0.8340324   3.9203986   1.3313234
H   -1.0189702   4.8370739   1.5346840
H   -0.1015615   3.9541118   0.7163429
O    1.6070161  -1.9791808   3.4154568
H    1.5979197  -1.1891723   3.9555078
H    1.4136011  -2.6898128   4.0265576
O    4.0792696  -1.6099283   2.2837584
H    3.2816926  -1.9301375   2.7046959
H    4.6954812  -2.3390273   2.3512069
O    2.1379733   5.1799509  -2.2683113
H    2.7999988   5.8633000  -2.1653184
H    2.2238486   4.8979575  -3.1787817
O    2.5439427   1.7948409   1.3953905
H    1.7479965   1.6392012   1.9034232
H    3.2457907   1.8042903   2.0459068
O    1.7745140   0.3196827   4.7352062
H    1.1988122   0.9744676   4.3406490
H    2.6588898   0.6294591   4.5408631
O    4.2667347   0.9312612   3.4522365
H    5.0965926   1.2190033   3.8322255
H    4.4500036   0.0564914   3.1101231
O   -0.3051463  -1.8891262   1.3460287
H   -0.9823611  -1.2766570   1.6325818
H    0.3168769  -1.9162891   2.0728028
O    1.1830305   3.3774245  -0.3699111
H    1.9130315   3.0360839   0.1462636
H    1.5886736   3.9893818  -0.9837622
O   -2.0192578   0.1839099   2.2030451
H   -2.7448511   0.0110607   2.8026189
H   -2.3996981   0.7334024   1.5180820
O   -2.4668326   2.0265480   0.2148299
H   -3.2810562   2.3088511  -0.2013384
H   -2.0883129   2.8300780   0.5710792
O    0.2082748   1.7610750   2.8840237
H   -0.1218052   2.6309886   2.6600848
H   -0.5311969   1.1751983   2.7234579
O    0.8212479  -0.9744114  -0.7417641
H    0.3739884  -1.3517102   0.0391265
H    0.3845481  -0.1537397  -1.0383732
H    1.7708050  -0.8287768  -0.5705409
46
   Energy =     -899.1990124997  kJ/mol
O    1.2265470  -1.4628227   1.1706505
H    1.4196074  -1.3523378   0.2398594
H    0.2723530  -1.4139720   1.2252283
O    3.7310276   1.9623850   0.9723644
H    3.6310569   1.6895389   0.0605463
H    3.4133077   2.8649537   0.9889474
O   -0.9185090   0.2814454  -1.2216540
H   -1.4330932   0.8373633  -1.8064700
H   -0.4604465   0.8956289  -0.6482357
O    0.4294610   4.5309975   2.5749269
H   -0.3840341   4.4367311   2.0797595
H    0.2637140   5.2601931   3.1721312
O    2.5992138   4.5830854   0.7982387
H    1.8964915   4.6813670   1.4404017
H    3.1778913   5.3279646   0.9599130
O    3.1881252   1.3252992  -1.7596894
H    2.6708240   0.5222575  -1.8177816
H    3.9431205   1.1658344  -2.3257320
O    0.5034063   1.7831900   0.4399926
H   -0.1377884   2.3380501   0.8836714
H    0.9399440   2.3684912  -0.1786419
O   -1.6208592   3.4940789   1.1262773
H   -1.8410716   3.4800631   0.1950623
H   -2.1547949   2.7984976   1.5095923
O    1.4094321   3.5100602  -1.5247602
H    2.0865715   2.9420581  -1.8917848
H    1.8878189   4.1268550  -0.9710802
O    0.4399879   1.8689473   3.6911053
H   -0.4330622   1.5916549   3.4140789
H    0.4933104   2.7885149   3.4314837
O    1.4895252  -0.9006551  -1.6543900
H    1.5720399  -1.6422579  -2.2536127
H    0.5933287  -0.5893226  -1.7799096
O   -2.1260884   1.1728890   2.6216936
H   -2.8115387   1.0087317   3.2690432
H   -2.0592971   0.3544779   2.1301719
O   -1.6373230  -1.0561132   1.0141957
H   -2.2039770  -1.8269760   0.9912809
H   -1.6467210  -0.7246448   0.1164810
O   -1.3969054   3.1440522  -1.7101570
H   -0.4792627   3.3960418  -1.8115688
H   -1.8592905   3.6469184  -2.3803636
O    2.2500041   0.5001419   2.4745953
H    1.8620138  -0.2457469   1.9793185
H    2.8012053   1.0609101   1.8967529
H    1.5604114   1.0242036   2.9240471
46
   Energy =     -896.6324139324  kJ/mol
O   -0.4259851   3.1515479  -0.6185275
H   -1.0148908   3.4428206   0.0773184
H   -0.7008954   2.2541619  -0.8055409
O    2.1472126   4.2028057   2.6160569
H    2.4563170   3.5550962   3.2491274
H    1.2732654   4.4415838   2.9243629
O   -2.3667534   0.9343357   1.7265185
H   -2.6570545   1.8295543   1.9001854
H   -2.3651432   0.5117863   2.5851806
O    3.4664665  -0.0560019   2.9988057
H    4.2026725  -0.6338678   3.1986132
H    2.6992282  -0.6274664   3.0238062
O    2.7928006   2.1581368   4.5206243
H    3.4552510   2.3778870   5.1753919
H    3.1422397   1.3864458   4.0753867
O   -0.5400045   4.5253465   3.6337986
H   -0.5070774   3.7836170   4.2376234
H   -0.7260487   5.2805656   4.1913673
O    0.3702164   1.4854867   1.9612649
H   -0.5459774   1.3790715   1.7060865
H    0.3322755   1.8550852   2.8431996
O   -1.3493560  -0.3450068   4.1492024
H   -1.7761154  -0.9687888   4.7362490
H   -0.6406828  -0.8438130   3.7432148
O    0.0240091   2.1015124   4.6764772
H   -0.4270184   1.2715931   4.8302932
H    0.9238087   1.9418419   4.9605850
O    3.0457773   0.8143723   0.2427480
H    3.3259766   0.5860163   1.1288593
H    2.3488951   0.1896332   0.0429794
O   -2.2236677   3.7254870   1.5642366
H   -1.7290913   4.1181007   2.2833332
H   -2.9116221   4.3619375   1.3705859
O    0.9556541  -1.0916631  -0.1666940
H    0.1542402  -0.6540193  -0.4531462
H    1.1442601  -1.7243993  -0.8594594
O   -1.3457753   0.4119597  -0.7475610
H   -1.9137003   0.4098874   0.0227040
H   -1.9233845   0.1729294  -1.4721874
O    0.9412571  -1.0264778   2.6742104
H    0.7780508  -0.1632047   2.2947707
H    0.9098849  -1.6259806   1.9289162
O    2.0037927   3.1630116   0.2627547
H    2.4002932   2.2714944   0.2497135
H    1.0835061   3.1464903  -0.0612595
H    2.0597585   3.5629425   1.1510727
46
   Energy =     -895.8568867093  kJ/mol
O   -1.3646031  -0.4295563  -1.1839387
H   -1.7977155   0.3902931  -0.9470595
H   -2.0348115  -1.1006247  -1.0561137
O    1.1952895   1.7201823   1.3028476
H    1.1347781   1.7662106   2.2568240
H    0.5772372   2.3809797   0.9910632
O   -4.9879890   0.1176737   0.7728679
H   -4.8422790  -0.1051631   1.6920869
H   -5.9338282   0.2461961   0.7041547
O   -0.3759704  -0.4878085   4.8908063
H    0.2680803  -0.8528175   5.4972865
H   -0.0158978   0.3632543   4.6420268
O    0.7279089   1.9857660   4.1123364
H    0.0436575   2.6513816   4.0444607
H    1.4164540   2.4014963   4.6309164
O   -0.8272290   3.6779511   0.6969187
H   -0.6205519   4.4102594   0.1165219
H   -1.5325636   3.2097647   0.2506498
O   -1.9439771   0.8987734   2.4690021
H   -2.6081691   0.2860088   2.7839939
H   -2.0434093   1.6688484   3.0284205
O   -3.0847420  -0.0514059   5.5943353
H   -2.1475004  -0.2399794   5.5510974
H   -3.3114024  -0.1716715   6.5162965
O   -1.4146544   3.5191413   3.3822550
H   -1.8756239   4.2378982   3.8143973
H   -1.2702395   3.8295888   2.4886007
O   -0.2695489  -2.0559746   2.5230299
H   -0.4002298  -1.5115340   3.2991473
H   -1.1279071  -2.4444092   2.3551277
O   -2.5945223   1.7405317   0.0280331
H   -2.4565980   1.3850774   0.9058032
H   -3.5421755   1.7027730  -0.0999473
O   -2.8569101  -3.1058344   1.9794225
H   -3.1362419  -2.9221034   1.0827242
H   -2.9804859  -4.0494085   2.0806552
O   -3.6509042  -1.9840702  -0.4279831
H   -4.2384643  -1.2897769  -0.1303573
H   -4.1393242  -2.4322399  -1.1182301
O   -3.9783808  -0.8447782   3.1353024
H   -3.7065509  -1.7515029   2.9945541
H   -3.9411090  -0.7276857   4.0843816
O    0.4812522  -0.6193180   0.5561887
H    0.1850110  -1.1587907   1.3134179
H   -0.2045875  -0.5736419  -0.1364319
H    0.7563055   0.2721945   0.8420852
46
   Energy =     -895.4608310614  kJ/mol
O   -0.7459093  -1.3563868  -3.3505953
H   -0.7987684  -2.1278280  -2.7867374
H   -1.5202700  -0.8411018  -3.1254327
O    0.5796336   2.5360706  -2.4761401
H    1.0282049   2.8843221  -1.7058441
H   -0.3510091   2.6097835  -2.2656124
O   -3.0497128  -2.0675783   0.1998396
H   -2.4626569  -1.8339770   0.9186212
H   -3.8104900  -2.4587406   0.6288634
O    2.3759115   1.1258985   1.4266560
H    1.6669762   1.0394069   2.0636656
H    3.1742752   0.9876729   1.9359302
O    1.7086240   3.4147222   0.0091153
H    2.1752057   2.7202552   0.4737317
H    2.3001459   4.1662057   0.0441266
O   -2.1890537   2.7520133  -1.5106473
H   -2.0060720   2.9573237  -0.5940140
H   -2.6780305   3.5088513  -1.8330589
O   -0.3556399   0.3045876  -0.3475083
H   -1.1012881   0.1720578  -0.9325689
H   -0.4832847   1.1836833   0.0085096
O    0.0765188   0.9521479   3.0015423
H   -0.3109965   0.0998211   2.8034960
H    0.0473703   1.0129892   3.9561627
O   -0.8298456   2.7668449   0.9000602
H   -0.0021744   3.2330444   0.7840011
H   -0.7776542   2.4014607   1.7830221
O    2.4725910  -0.8419968  -0.6892777
H    1.9828300  -1.6118518  -0.4006452
H    2.3302388  -0.1944368   0.0008333
O   -2.6844457  -0.0301484  -1.8091058
H   -2.9741280   0.8784328  -1.7290078
H   -3.2071007  -0.5063633  -1.1642009
O    0.9266019  -3.0231641   0.3530394
H    1.4499398  -3.7986156   0.5546420
H    0.2782166  -3.3294038  -0.2807310
O   -1.2102465  -3.4010519  -1.3990415
H   -1.9589010  -3.0795017  -0.8970722
H   -1.5029504  -4.2393403  -1.7560405
O   -0.8624112  -1.2814057   1.7012108
H   -0.2737814  -2.0357711   1.6839180
H   -0.6173168  -0.7681276   0.9315839
O    1.2999465   0.0783173  -2.7811187
H    1.7437787  -0.2659905  -1.9832148
H    0.5424341  -0.4819242  -3.0350676
H    1.0291552   1.0082892  -2.6627549
46
   Energy =     -895.3938382019  kJ/mol
O   -2.2245287   3.5445713  -0.2795128
H   -2.7835788   2.9532759   0.2241578
H   -2.0009965   4.2441815   0.3340263
O    1.9708581   3.8688678  -0.2922279
H    1.7565591   4.5123191   0.3829739
H    2.6438517   3.3176321   0.1066082
O   -2.8332217   3.3663033   3.8728777
H   -3.3109880   2.9427811   3.1599824
H   -3.5152176   3.6697876   4.4717351
O    2.3513980   0.0028783   2.0148674
H    2.1664087   0.1993607   2.9330312
H    2.6570657  -0.9039776   2.0204286
O    3.8015661   2.2105913   1.1634996
H    3.4686882   1.3250034   1.3076445
H    4.7012127   2.0828393   0.8632219
O    1.4244939   5.6156901   1.9949113
H    1.8929776   5.1251208   2.6699787
H    1.8550155   6.4701959   1.9769599
O    0.1368055   2.5796665   2.0611407
H    0.9758165   2.8925794   2.3987756
H   -0.3873424   3.3724480   1.9488122
O    1.7496664   0.9061708   4.5877026
H    2.0408358   0.4794709   5.3933073
H    0.7952656   0.9225192   4.6562819
O    2.5107710   3.4203680   3.2906299
H    2.4304756   2.7988069   4.0138628
H    3.1985252   3.0543053   2.7348930
O    0.0990315   0.0673486   0.2135344
H    0.8071641   0.1215508   0.8549870
H   -0.6903976  -0.0644924   0.7381971
O   -1.3338406   4.9138540   2.0044570
H   -1.7997698   4.7977815   2.8322785
H   -0.6092291   5.5016245   2.2173306
O   -2.1347946  -0.2430254   2.0251652
H   -1.7580174   0.0305827   2.8612447
H   -2.4348105  -1.1386965   2.1788369
O   -3.7098490   1.9769966   1.5745071
H   -4.6199118   1.8071565   1.3320380
H   -3.3189847   1.1079684   1.6631995
O   -0.9205183   1.1643748   4.0027136
H   -0.6033776   1.7517313   3.3169400
H   -1.5733154   1.6792518   4.4766428
O   -0.0394522   2.3778115  -0.9076635
H    0.7207934   2.9410224  -0.6689045
H    0.0156052   1.5054164  -0.4739804
H   -0.8855380   2.8206496  -0.7071174
46
   Energy =     -895.0372336022  kJ/mol
O   -2.7190775  -1.4992653   4.1308590
H   -3.2751963  -1.4261008   4.9062493
H   -1.9144408  -1.9071442   4.4503052
O    0.3035352   1.4691032   3.9545016
H    0.8543952   1.8144143   3.2522447
H    0.8084180   0.7432006   4.3205754
O   -0.4987308  -4.5535595   2.2799176
H   -0.1163436  -4.2422758   1.4597141
H   -0.4265577  -5.5066222   2.2318142
O    0.8049873   1.0633005  -0.4752917
H    1.3461100   0.2906373  -0.6366271
H    0.7396904   1.4928011  -1.3280031
O    2.0090203   2.1353008   1.7899968
H    2.4274828   2.9922657   1.7102999
H    1.5914250   1.9923018   0.9408698
O    1.8709926  -0.7564359   4.8389921
H    1.2606399  -1.4903902   4.9070497
H    2.2809476  -0.7044579   5.7021760
O    0.1085793  -1.1976878   2.0214586
H    0.0542596  -1.8123192   1.2899335
H    1.0192636  -0.9035709   2.0206093
O    2.3711981  -1.2649883  -0.5122686
H    2.7631545  -1.1950384   0.3579776
H    3.1152333  -1.3887586  -1.1012880
O    2.8165774  -0.4998855   2.1160807
H    2.8916829  -0.7515326   3.0363438
H    2.8202773   0.4570351   2.1279339
O   -1.9004672   0.5835387   0.4431054
H   -2.1698105  -0.2861832   0.1483356
H   -0.9844184   0.6545907   0.1754163
O   -0.2322442  -2.4824032   4.2954325
H   -0.1931390  -3.4323702   4.1864156
H   -0.1026330  -2.1341467   3.4135200
O   -2.4254804  -2.0391181  -0.4008353
H   -2.7694709  -2.5007137   0.3636588
H   -3.0956794  -2.1567455  -1.0737754
O   -3.0473635  -3.3087116   1.8651865
H   -2.2839990  -3.8447152   2.0792569
H   -3.1561716  -2.7330574   2.6219126
O    0.1107806  -3.0417871  -0.0153381
H   -0.6718172  -2.7827796  -0.5014523
H    0.8384503  -2.6852948  -0.5245153
O   -1.9366820   0.7348480   2.9810124
H   -2.2623699  -0.0799841   3.4078165
H   -1.0712546   1.0032163   3.3432271
H   -1.8998902   0.6365431   2.0108742
46
   Energy =     -894.3017535367  kJ/mol
O   -1.3072470  -0.4519254  -1.2715420
H   -1.7129752   0.4113392  -1.1940169
H   -2.0019328  -1.0657552  -1.0338952
O    1.0794240   1.8598731   1.3280767
H    1.1899117   1.8652760   2.2786631
H    0.3818489   2.4941581   1.1639950
O   -5.0455943   0.0864161   0.6945196
H   -5.9884375   0.1755128   0.5568253
H   -4.9546153  -0.0777555   1.6329341
O   -0.3060835  -0.4508403   4.9479853
H   -0.0601918  -1.0229500   5.6746757
H   -1.1664350  -0.1098176   5.1916040
O    1.0246982   1.8745303   4.1793608
H    1.7649579   2.1736308   4.7070025
H    0.7889942   1.0266886   4.5554716
O   -1.1125167   3.6698717   1.0646412
H   -1.7171308   3.2443264   0.4570194
H   -0.9363942   4.5234908   0.6694621
O   -1.9945694   0.5146895   1.9838382
H   -2.7157847   0.0402345   2.3968664
H   -1.7851251   1.2165112   2.5998176
O   -2.8101010   0.7811331   5.2714658
H   -2.6087755   1.6104288   4.8383515
H   -3.1650588   1.0352067   6.1231129
O   -1.5844386   2.6903547   3.7099505
H   -1.6427167   3.3135492   2.9860144
H   -0.6574406   2.6846931   3.9476351
O   -0.1695232  -2.0218886   2.5262496
H   -0.2840272  -1.4589778   3.2916721
H   -1.0383784  -2.3901497   2.3671091
O   -2.6569809   1.8147205  -0.2436764
H   -3.5904579   1.8754983  -0.4456121
H   -2.6188609   1.3002099   0.5623490
O   -2.8361194  -2.9846048   2.1730462
H   -3.0965346  -2.8142817   1.2680461
H   -2.9305555  -3.9313799   2.2757592
O   -3.5461091  -1.9868911  -0.3222911
H   -4.1789214  -1.3064801  -0.0932920
H   -3.9842994  -2.5047002  -0.9973573
O   -4.1519359  -0.7465502   3.2021907
H   -3.9532371  -0.4256305   4.0816113
H   -3.8420065  -1.6519753   3.2014695
O    0.4881283  -0.5095028   0.5507917
H    0.2121489  -1.0693007   1.3008899
H   -0.1884326  -0.5001146  -0.1523177
H    0.7063550   0.3949670   0.8448956
46
   Energy =     -893.9176964563  kJ/mol
O    0.5737140  -2.2924682  -3.5367047
H    0.8673542  -2.3767098  -2.6297703
H    1.0595503  -1.5416633  -3.8774486
O   -2.9483685  -1.9519223  -1.2419646
H   -3.3649786  -1.1091347  -1.0630896
H   -2.2139649  -1.9913052  -0.6296317
O    2.0722223   0.4739320  -1.4795256
H    2.2051748  -0.4061556  -1.1279281
H    2.2952883   0.3979825  -2.4070624
O   -3.3159655   2.4915819  -2.8490976
H   -4.1340470   2.9593598  -3.0157638
H   -3.4725904   2.0177288  -2.0325296
O   -3.0245414   0.8294024  -0.7249865
H   -2.1110365   0.6883054  -0.9728807
H   -2.9829380   1.1337626   0.1813718
O   -0.7664017  -1.6358515   0.6514685
H   -0.7642296  -0.7046265   0.8720734
H   -0.9439244  -2.0785619   1.4811338
O   -0.6925845   0.4250540  -2.0114747
H   -0.6687811   1.2720882  -2.4562418
H    0.2064714   0.2842140  -1.7153093
O   -0.6060223   3.1100177  -2.8558218
H   -1.5429770   3.2555386  -2.7262421
H   -0.2093055   3.3379409  -2.0152755
O   -0.8920727   1.1126318   1.2044739
H   -0.7943744   1.4003303   2.1119627
H   -0.2836630   1.6628053   0.7115256
O   -2.4299797   0.5005601  -4.7179775
H   -2.8383462   1.1366729  -4.1310801
H   -1.6084923   0.9128485  -4.9844881
O    1.5164008  -2.1998733  -0.8332045
H    2.0312962  -2.9380730  -0.5079429
H    0.7830539  -2.1311122  -0.2222008
O    0.0987405   1.8481260  -5.1509728
H    0.2029199   2.3437694  -5.9629676
H   -0.0096302   2.5161513  -4.4743272
O    2.0285385   0.0508853  -4.2572398
H    1.4413261   0.6904593  -4.6597048
H    2.7537657  -0.0317531  -4.8761643
O    0.8706035   2.6727493  -0.3546835
H    1.4765077   2.0152726  -0.6959395
H    1.4320105   3.3116462   0.0840467
O   -1.9377088  -1.7725329  -3.6000138
H   -2.3364357  -1.8480877  -2.7126053
H   -2.1144867  -0.8978460  -3.9948025
H   -0.9811782  -1.9640416  -3.5763657
46
   Energy =     -893.5250240059  kJ/mol
O   -0.2581622  -0.8567185  -4.1193662
H   -0.8943682  -1.2816323  -3.5444388
H   -0.3389699   0.0756032  -3.9191225
O    3.4167741   0.9421885  -3.9391029
H    3.7903552   1.2535477  -3.1148797
H    2.8565103   1.6595170  -4.2347305
O   -2.3541123   1.3542375  -1.6006446
H   -3.1507005   1.8839225  -1.6277042
H   -1.8076942   1.7066132  -2.3028625
O    3.6735273  -0.0764371   0.6587591
H    3.1118626   0.4005239   1.2694082
H    4.2910714  -0.5469970   1.2182803
O    4.0884442   1.7832702  -1.3211680
H    4.6872676   2.5035090  -1.1249083
H    4.2232622   1.1583207  -0.6090490
O    1.7096907   3.0952156  -4.7118235
H    1.8712983   3.8294391  -4.1196664
H    1.9004023   3.4429357  -5.5827834
O    1.3748696   2.3754711  -1.3180452
H    0.9502321   1.9538483  -0.5712063
H    2.2984794   2.1395586  -1.2335385
O    1.9337192   1.5290815   2.0054130
H    1.0103806   1.4593216   1.7636885
H    1.9216842   1.8060686   2.9213739
O    2.0331222   4.7303418  -2.5615574
H    1.6185675   4.1853149  -1.8930208
H    1.7051884   5.6126943  -2.3890328
O    2.2687003  -1.8677452  -1.0256795
H    1.3802663  -1.8961421  -0.6710955
H    2.7365478  -1.2608249  -0.4524276
O   -0.3221346   1.7664065  -3.3388968
H    0.3770360   1.8971925  -2.6986572
H   -0.0669635   2.3065582  -4.0865431
O   -0.3738557  -1.7117052  -0.0142296
H   -1.0611929  -1.7870075  -0.6758552
H   -0.6256796  -2.3364808   0.6655435
O   -2.1821560  -1.3611575  -2.0450228
H   -2.9940730  -1.8379746  -2.2161586
H   -2.4590470  -0.4540954  -1.9168781
O   -0.3110029   1.0478939   0.4800492
H   -0.3401872   0.0973005   0.3734107
H   -1.1196187   1.3598015   0.0742101
O    2.1672868  -1.2264134  -3.4985608
H    2.6620717  -0.4056712  -3.6822881
H    2.2309664  -1.4755841  -2.5572614
H    1.2369677  -1.1507643  -3.7831118
46
   Energy =     -893.1964174761  kJ/mol
O   -1.3250527  -2.2505569  -3.7860673
H   -1.2512266  -3.1173742  -3.3872833
H   -1.8545595  -1.7465980  -3.1684111
O    0.6487340   1.4089381  -3.2067257
H   -0.1031508   1.4561307  -2.6165618
H    1.3967761   1.6537801  -2.6623575
O   -1.9685394  -3.4326940   0.2802772
H   -2.5646801  -3.8434290   0.9061880
H   -1.1384234  -3.3610723   0.7510522
O    3.7142159  -0.4427034  -0.6584154
H    4.6614989  -0.4666549  -0.5245025
H    3.5300469   0.4625212  -0.9084182
O    2.6048620   2.0418239  -1.2008774
H    3.0642589   2.8767585  -1.2885697
H    1.9995492   2.1764208  -0.4719525
O   -1.3752286   1.5783813  -1.2046922
H   -1.8518822   0.7487515  -1.2238519
H   -2.0459237   2.2439960  -1.3562720
O    0.2780134  -1.4455306  -1.0795719
H    0.6115659  -2.3269210  -1.2461401
H    0.7222387  -1.1682790  -0.2785435
O    1.6634428  -0.7970656   1.2421798
H    2.5063752  -0.6848787   0.8031691
H    1.3270550   0.0927468   1.3467183
O    0.6122486   1.8384109   0.7031685
H   -0.1705702   1.7590595   0.1584214
H    0.3765429   2.4837224   1.3694020
O    2.8541560  -2.1741638  -2.8133184
H    3.1792793  -1.5973002  -2.1223954
H    2.5292810  -2.9453070  -2.3489416
O   -2.2685965  -0.9620839  -1.3997406
H   -1.4377994  -1.3190840  -1.0864064
H   -2.9337529  -1.4037863  -0.8721829
O    1.3738629  -4.0148509  -1.2473375
H    0.6295050  -4.5068080  -1.5934021
H    1.3189244  -4.1319935  -0.2991231
O   -1.2125837  -4.5891627  -2.1338103
H   -1.6726258  -5.3819686  -2.4088946
H   -1.6494336  -4.3271480  -1.3236487
O    0.6088227  -3.3787761   1.4830495
H    0.7771918  -3.8203047   2.3152488
H    0.9738927  -2.5017218   1.5985960
O    0.9121560  -1.0037512  -4.0234692
H    0.8145857  -0.0822551  -3.7176740
H    1.6383108  -1.4575525  -3.5555492
H    0.0738074  -1.4959280  -3.9390940
46
   Energy =     -892.9403496707  kJ/mol
O   -1.3586470  -0.4250738  -1.2659938
H   -1.7964536   0.4136188  -1.1218706
H   -2.0231359  -1.0815205  -1.0577068
O    1.0809965   1.8641187   1.2976599
H    1.1797902   1.8495019   2.2494358
H    0.3792760   2.4951861   1.1389350
O   -5.0777329   0.1160697   0.7037728
H   -5.9944135   0.1672666   0.4337232
H   -4.7262284  -0.6306557   0.2193174
O   -0.3991044  -0.4568501   4.9154944
H   -0.1914658  -1.0205806   5.6604410
H   -1.2615294  -0.0962441   5.1205252
O    1.0351384   1.8250440   4.1566451
H    0.7534351   0.9861945   4.5210983
H    1.8056069   2.0637899   4.6716499
O   -1.1363390   3.6715188   1.0825631
H   -1.7751785   3.2349249   0.5194280
H   -0.9947458   4.5230837   0.6694774
O   -1.8132331   0.4725708   2.1309469
H   -2.5332984  -0.0247874   2.5182349
H   -1.6758692   1.2039405   2.7326783
O   -2.8971882   0.8775686   5.2051968
H   -2.6364067   1.7171303   4.8270693
H   -3.2459793   1.1009671   6.0679188
O   -1.5444942   2.7559726   3.7402470
H   -0.6184736   2.7453859   3.9815455
H   -1.5893909   3.3442600   2.9867528
O   -0.1156928  -2.0361432   2.4773743
H   -0.9711114  -2.4320370   2.3119102
H   -0.2623235  -1.4492406   3.2189240
O   -2.6982578   1.7420048  -0.0625071
H   -3.6499335   1.7020808  -0.1550846
H   -2.5128605   1.2377105   0.7294312
O   -2.8286177  -2.9631294   2.1219944
H   -3.0103414  -3.8437257   2.4496799
H   -3.3544569  -2.3873875   2.6768509
O   -3.5742494  -2.0103449  -0.3758551
H   -3.8991846  -2.6672246  -0.9913042
H   -3.3298704  -2.5108211   0.4023824
O   -4.0869695  -0.7816291   3.1649367
H   -4.6887266  -0.3570550   2.5538094
H   -4.1058512  -0.2269856   3.9445939
O    0.4979526  -0.5016551   0.4941945
H    0.7159788   0.4005157   0.7954222
H    0.2463095  -1.0743516   1.2431137
H   -0.1966605  -0.4884524  -0.1910237
46
   Energy =     -892.5244611836  kJ/mol
O    1.8971359  -2.5104397   0.1486241
H    1.0010390  -2.4264479   0.4739039
H    1.8881136  -2.0635016  -0.6975533
O    4.1307239   1.0182801   0.8565304
H    4.0058873   0.9729203  -0.0912088
H    3.6856757   1.8238586   1.1188787
O   -0.7578311  -0.0934774  -2.0506172
H   -0.9528156   0.8297476  -2.2102670
H   -1.5033816  -0.4116900  -1.5419460
O    0.3931460   1.9891438   2.3056314
H    0.3877296   1.4764987   1.4975368
H   -0.4754469   2.3892580   2.3417761
O    2.5974106   3.3513737   1.4082876
H    1.8298490   3.0662802   1.9036885
H    2.9768232   4.0533513   1.9366101
O    3.5772388   0.9616899  -1.9568574
H    4.3275343   0.8944519  -2.5471005
H    3.0263327   0.2124806  -2.1827756
O    0.9385932   0.6195800   0.0825396
H    0.3000418   0.2325570  -0.5160560
H    1.2924478   1.3690601  -0.3959137
O   -2.0849538   2.2203495   0.7046643
H   -1.7250898   2.5303651  -0.1261422
H   -2.8368506   2.7894810   0.8677340
O    1.7507182   2.9643134  -1.2299713
H    2.4995319   2.5861907  -1.6905714
H    2.1310579   3.3873629  -0.4604116
O    1.1190793  -0.4600470   3.4936912
H    0.4309622  -0.9595829   3.0545899
H    0.8746653   0.4552657   3.3583561
O    1.7764843  -1.1835993  -2.4091650
H    0.8743362  -0.8712411  -2.4755906
H    1.8756541  -1.7885721  -3.1440286
O   -2.4225146  -0.4955652   0.2207705
H   -3.3386284  -0.7669527   0.2749524
H   -2.4291538   0.4250858   0.4819388
O   -0.5101024  -2.0130958   1.6567231
H   -0.9362313  -2.7979794   2.0005592
H   -1.2150175  -1.5230876   1.2338308
O   -0.9180743   2.7390915  -1.7916631
H    0.0027502   2.9800880  -1.6923955
H   -1.2675177   3.3774688  -2.4131250
O    3.0460119  -1.0457249   1.9082950
H    2.3726783  -0.8123395   2.5748824
H    2.6787963  -1.6389796   1.2261022
H    3.4409601  -0.2477994   1.5088998
46
   Energy =     -889.8425176505  kJ/mol
O   -1.5168263  -1.6064052  -1.9089721
H   -0.8314287  -1.9002874  -1.3092100
H   -1.0557245  -1.0770776  -2.5593940
O   -2.5201235   0.0171826   1.8561476
H   -1.5785169  -0.1537450   1.8526962
H   -2.5907981   0.9701934   1.9074013
O    1.7999883  -0.2654417  -1.4257766
H    1.8497196  -1.1239066  -1.0057574
H    2.5674435   0.2052631  -1.1012757
O   -2.7331832   2.8744520   1.3895174
H   -1.8474357   3.2217961   1.4927391
H   -3.2838500   3.4649339   1.9032765
O    0.0209234   3.1528615   1.2280412
H   -0.0141302   2.2729557   0.8533568
H    0.5966546   3.0674052   1.9877003
O    0.2318786  -0.8536206   2.1957777
H    0.2575508  -1.2233792   3.0780876
H    0.8761985  -0.1462321   2.2132336
O   -0.3783981   0.9557641  -0.1853513
H   -0.6952833   1.4368137  -0.9495674
H    0.3863482   0.4765060  -0.5036689
O    1.3903136   3.8261105  -1.0519752
H    0.9034017   3.8622315  -0.2288936
H    1.6393524   4.7340858  -1.2234738
O    2.0418033   1.3276275   2.2272050
H    2.5534171   1.4742685   1.4318441
H    2.6873862   1.3404611   2.9335401
O   -3.3715511   2.1949790  -1.3434581
H   -2.6241848   2.4346010  -1.8910675
H   -3.2113099   2.6391810  -0.5110768
O    0.6229072  -2.3707799  -0.1210801
H    0.4723965  -2.0058323   0.7507061
H    0.7287748  -3.3102926   0.0271062
O   -0.7944886   2.4689719  -2.4823196
H   -0.4502500   1.8271910  -3.1031805
H   -0.0568963   3.0530762  -2.3073026
O    0.1455525   0.0524904  -3.5711507
H    0.9510345  -0.1025862  -3.0781991
H    0.3523305  -0.2270157  -4.4627619
O    3.2245509   1.8633566  -0.2742770
H    4.1326441   2.1490145  -0.3723459
H    2.7059625   2.5889716  -0.6212645
O   -3.2422746  -0.2501722  -0.5815862
H   -2.5769436  -0.7505452  -1.0906512
H   -3.0188161  -0.2277838   0.3680193
H   -3.3591514   0.6500212  -0.9396048
46
   Energy =     -888.7741007573  kJ/mol
O   -0.0727175  -2.3213610   0.5507725
H    0.5722032  -2.9474525   0.2222334
H   -0.3076229  -1.7955148  -0.2135288
O    3.3027568  -1.8215320   2.9832236
H    3.6421471  -2.3924753   2.2942466
H    3.9544141  -1.1249242   3.0602406
O    1.8539394  -2.0126408  -2.5606887
H    2.1708860  -1.8787665  -3.4537026
H    1.0059412  -1.5696501  -2.5381187
O    4.0714853   2.2691696   1.4271329
H    4.1048023   3.1970289   1.6591207
H    4.5353434   2.2138716   0.5918910
O    5.2618239   0.1993592   2.8047857
H    4.8962297   1.0408196   2.5325054
H    5.8605782   0.4176352   3.5187186
O    4.3331964  -3.3910739   0.8352376
H    4.7424104  -4.2177080   1.0903282
H    3.5875968  -3.6494787   0.2937956
O    2.9051656  -0.3482453  -0.5000991
H    3.7860533  -0.5576815  -0.1902207
H    2.7145131  -1.0207955  -1.1536885
O    2.5819664   1.7100611  -2.2471617
H    3.2966490   2.3340138  -2.3727125
H    2.9302358   1.0674401  -1.6294255
O    5.5599874  -0.8569040   0.2425197
H    5.4690756  -1.8095353   0.2514619
H    5.6681804  -0.6175530   1.1627679
O    1.2914748   1.5749365   1.4766848
H    2.2195798   1.7490121   1.3212179
H    0.8852794   1.6505997   0.6134747
O    1.9934331  -3.9329232  -0.6424830
H    1.7595090  -4.8371663  -0.8509904
H    1.9831409  -3.4817307  -1.4863851
O    0.1855926   1.7795901  -1.1440764
H   -0.3836265   2.5326161  -1.3015333
H    0.9802301   1.9712746  -1.6417304
O   -0.4734986  -0.7949694  -1.8008978
H   -0.3357632   0.1356547  -1.6253442
H   -1.3274412  -0.8341624  -2.2311269
O    5.3776665   1.6858382  -0.9322254
H    5.6023733   0.7677080  -0.7825761
H    6.2011789   2.0940364  -1.1987828
O    1.0578338  -0.8272217   2.2869566
H    1.1575383   0.0869549   1.9605738
H    0.6169360  -1.3935761   1.6258684
H    1.9166992  -1.2022734   2.5587506
46
   Energy =     -888.3527647769  kJ/mol
O   -1.4374437  -1.9129686  -0.1621966
H   -1.5813317  -2.6127437  -0.7989558
H   -1.6254559  -2.3168758   0.6847755
O    2.3618070  -2.1799802  -1.9833436
H    1.7722624  -2.5982058  -2.6105404
H    2.8828914  -2.8994020  -1.6273175
O    2.1279051  -4.9080758   3.2527595
H    2.3201363  -5.7432135   3.6787213
H    2.9826597  -4.5760955   2.9788344
O   -1.8644700  -3.7902565  -2.2844929
H   -1.9170129  -4.7017031  -1.9975164
H   -2.7243371  -3.6079192  -2.6629542
O    0.5850429  -3.7667409  -3.4815152
H    0.6216564  -3.8625534  -4.4330038
H   -0.3452670  -3.6542164  -3.2873172
O    3.6672193  -4.4915246  -0.8238329
H    4.4233610  -4.8658363  -1.2754875
H    2.9640989  -5.1245336  -0.9679598
O    0.6292409  -4.1961366   0.9690695
H    0.8933958  -4.5773743   0.1319726
H    1.1948937  -4.6193834   1.6146315
O   -1.5490781  -6.2918902  -1.2782057
H   -1.7685797  -6.1731141  -0.3543212
H   -2.0163123  -7.0864273  -1.5356047
O    1.2242956  -5.5513205  -1.4406857
H    0.4835702  -6.1490089  -1.3409571
H    1.0249276  -5.0521787  -2.2324944
O    2.1008598  -1.3501171   2.1129807
H    2.7750159  -2.0197432   1.9991136
H    1.4819633  -1.7356869   2.7327826
O    3.9806096  -3.5114260   1.7999284
H    3.9470990  -3.8699655   0.9132618
H    4.9017187  -3.2892321   1.9342384
O   -2.0206186  -2.9348607   2.3845855
H   -2.6530481  -2.3982195   2.8619748
H   -1.2329105  -2.9176620   2.9277902
O    0.4132403  -2.8031468   3.8879043
H    0.9257697  -3.6113221   3.8837013
H    0.3958007  -2.5348613   4.8063650
O   -1.7359252  -5.5861515   1.2562048
H   -0.9461358  -5.0458167   1.2672654
H   -2.4096633  -5.0344556   1.6531428
O    0.9586524  -1.0702426  -0.1510941
H    1.3820463  -1.1763342   0.7216416
H    1.4926445  -1.4817665  -0.8565629
H    0.0471025  -1.4184524  -0.1475846
46
   Energy =     -887.8683091457  kJ/mol
O    1.7822022  -0.6368301   2.3429518
H    2.5833664  -0.4863393   2.8442897
H    1.4453787  -1.4695174   2.6731531
O   -1.7067288  -5.5062712   0.4892287
H   -1.8077790  -6.4229480   0.2336044
H   -2.2874254  -5.0270323  -0.1015105
O    1.9912519  -0.5636389  -0.5177710
H    2.0127244  -0.6457755   0.4354571
H    1.4714177   0.2235010  -0.6791230
O   -2.9620495  -3.8622050  -1.1894870
H   -2.3472946  -3.4526859  -1.7979454
H   -3.4675748  -3.1325810  -0.8317941
O   -0.1760611   1.3067377   1.9469821
H   -0.2774034   1.9249503   2.6704419
H    0.4893784   0.6894493   2.2502917
O   -1.7572442  -0.3852627  -1.0679754
H   -1.2565632   0.4286203  -1.1205504
H   -1.4940986  -0.8794110  -1.8441346
O    0.3883163  -3.7921396   0.3999454
H   -0.2070389  -4.5297044   0.2680301
H    0.8313300  -3.6878466  -0.4419056
O    1.0217063  -3.1646523   3.0693971
H    0.1876270  -3.4630864   3.4314745
H    1.0971576  -3.6219479   2.2321163
O   -1.7507687  -4.4865313   3.0912485
H   -1.7972519  -5.0083463   2.2903742
H   -2.0266307  -5.0858613   3.7844692
O   -1.0755665  -2.3534886  -2.8271856
H   -0.1464203  -2.5351202  -2.6873694
H   -1.1828477  -2.3700075  -3.7780111
O   -2.7794767  -2.0027679   2.5159456
H   -3.5132954  -1.9990514   1.9016593
H   -2.7029041  -2.9156574   2.7927500
O    1.4643024  -2.7584934  -1.9003531
H    1.7446979  -1.9457906  -1.4799439
H    2.2319826  -3.0523986  -2.3903919
O    0.1010921   1.5873585  -0.6993272
H    0.2597623   2.4529966  -1.0752868
H    0.0189520   1.7455222   0.2409326
O   -4.1107965  -1.5198151  -0.0110753
H   -3.5543303  -0.8453165  -0.3999819
H   -5.0039072  -1.2307100  -0.1971473
O   -0.8268629  -1.6018133   0.9835413
H   -1.1410142  -1.1221065   0.1939997
H   -1.5475317  -1.7342753   1.6279603
H   -0.4085107  -2.4491884   0.7403902
46
   Energy =     -887.7584659931  kJ/mol
O   -3.4740345  -0.0308845   1.0577122
H   -3.8539406  -0.8661599   1.3294429
H   -2.8498956   0.1854174   1.7501828
O    0.2750978   0.4980833  -0.8522650
H    0.8690792  -0.1713672  -1.1911948
H    0.5467113   0.6217243   0.0570151
O   -2.6963113  -3.6088275   3.8264773
H   -3.0435160  -3.8901960   4.6727231
H   -3.4545453  -3.2557326   3.3614434
O    0.5230619  -4.0893683  -1.5764142
H    0.5936594  -4.7879440  -2.2266905
H    0.7852884  -4.5006235  -0.7530324
O    1.9644701  -1.7066521  -1.5121111
H    2.7085172  -1.6091109  -2.1060226
H    1.5427703  -2.5204184  -1.7874381
O    1.1719356   0.5044484   1.9028583
H    1.6105227  -0.3461271   1.9065955
H    1.8418397   1.1211281   2.1974529
O   -1.0314864  -2.1371303   1.1645501
H   -1.2919204  -3.0357304   1.3659038
H   -1.2788754  -1.6358467   1.9413157
O    1.2629214  -4.8714283   1.0153298
H    1.9604272  -5.4920791   1.2253999
H    1.6063874  -4.0219695   1.2915582
O    1.6521301  -2.1507140   1.2503652
H    0.7011441  -2.1192474   1.1479597
H    1.9936148  -1.9891794   0.3710780
O   -2.0855332  -2.8951581  -1.8042769
H   -1.2216224  -3.2797994  -1.6574419
H   -2.6724023  -3.4023109  -1.2437130
O   -1.3624779  -0.0297185   2.9590513
H   -0.4955140   0.3312838   2.7749256
H   -1.4408150   0.0084302   3.9120777
O   -3.6045773  -4.4362802   0.0445384
H   -2.9157220  -4.8527799   0.5620881
H   -4.1187311  -5.1654498  -0.3015957
O   -4.5054792  -2.5643581   1.8990990
H   -4.3664022  -3.2095891   1.2061445
H   -5.4560627  -2.5240368   2.0021353
O   -1.5180652  -4.8376043   1.7022756
H   -0.6007798  -5.1104359   1.7035742
H   -1.7355864  -4.7229100   2.6271437
O   -2.1082884  -0.4292577  -1.0699613
H   -2.6295246  -0.2838024  -0.2579630
H   -1.2059590  -0.0685033  -0.9813976
H   -2.0900666  -1.3735779  -1.3151408
46
   Energy =     -887.6784065923  kJ/mol
O   -2.1168803   3.6811736  -0.1971334
H   -2.6815284   3.0663412   0.2708461
H   -1.8939656   4.3457996   0.4543515
O    2.0552918   3.8384829  -0.3300123
H    1.8292826   4.4848856   0.3385194
H    2.7273031   3.2942412   0.0799304
O   -2.2369557   3.2652286   3.5320634
H   -2.0599216   4.1727902   3.2854018
H   -2.9424626   2.9907228   2.9466081
O    2.5398107   0.0689292   1.8460775
H    1.7724215  -0.0403565   1.2848095
H    2.1786919   0.2291318   2.7177309
O    3.8173421   2.3112076   1.2083027
H    3.5131986   1.4116158   1.3269725
H    4.7531847   2.2261605   1.0271482
O    1.3033870   5.5153167   1.9033176
H    1.6438222   4.9301074   2.5796941
H    1.7780187   6.3358467   2.0348717
O   -0.1008115   2.0923771   2.0714157
H    0.7178586   2.5065505   2.3436120
H   -0.7828588   2.5899951   2.5220142
O    1.6162026   0.9023026   4.4837986
H    1.9431801   0.4484828   5.2603194
H    0.6646987   0.8978088   4.5861277
O    2.2364740   3.3487023   3.1884337
H    2.1811893   2.7336544   3.9195362
H    2.9725951   3.0331750   2.6645830
O    0.1098668   0.0783246   0.2604108
H   -0.2008702  -0.6861411  -0.2242395
H   -0.4983448   0.1603896   0.9947100
O   -1.4689893   5.4610925   1.9276854
H   -0.5211603   5.5917067   1.9479691
H   -1.8321347   6.3453588   1.8824108
O   -1.9602543  -0.1965183   2.2159765
H   -1.6395919   0.1343097   3.0547731
H   -2.2705470  -1.0808621   2.4096403
O   -3.6181483   1.9400098   1.4896407
H   -3.2105773   1.0878285   1.6430162
H   -4.5357869   1.7379136   1.3081254
O   -1.2435466   0.9742180   4.6936138
H   -1.6749996   0.7319293   5.5127571
H   -1.5472189   1.8643366   4.5166302
O    0.0073553   2.4518978  -0.8832130
H   -0.8078399   2.9253743  -0.6312956
H    0.8016545   2.9818558  -0.6821685
H    0.0515248   1.5729882  -0.4616056
46
   Energy =     -887.1613761939  kJ/mol
O   -2.6432335  -0.7246046  -1.4529711
H   -2.6226355  -0.6050626  -0.5036889
H   -2.6437646  -1.6737521  -1.5753229
O    0.9580186  -1.5526150  -3.5371021
H    1.7263500  -1.7711820  -3.0100855
H    0.4473810  -2.3615562  -3.5638362
O    1.6780288  -0.6630710   2.8496309
H    2.1818753  -0.7371763   2.0393850
H    2.3391412  -0.6211171   3.5402984
O   -2.4848787  -3.5465287  -1.4580746
H   -2.0664723  -3.7949383  -0.6340115
H   -3.3218270  -4.0105626  -1.4516507
O   -0.4685649  -3.9880973  -3.3136872
H   -1.2853552  -3.9105219  -2.8210545
H   -0.6940660  -4.5321612  -4.0680048
O    3.1771701  -2.3818642  -1.8723199
H    3.2839583  -1.7808083  -1.1353129
H    4.0568139  -2.4711370  -2.2385281
O    0.2019141  -1.6907045  -0.4392861
H    0.3188330  -2.6354080  -0.5378591
H   -0.5244942  -1.6018920   0.1773941
O   -1.0184720  -4.2580008   0.7259150
H   -0.1654123  -4.5587994   0.4134080
H   -0.8281188  -3.8118938   1.5509032
O    1.1581001  -4.2484631  -1.0450576
H    2.0281080  -3.9006099  -1.2398288
H    0.7679481  -4.4132830  -1.9032342
O    0.9168542   1.5979887  -0.5835716
H    1.0370974   2.5131571  -0.8362761
H    0.5148878   1.6394396   0.2839283
O    2.5244687  -0.6924170   0.2699368
H    2.5321223   0.2204848  -0.0171224
H    1.6587593  -1.0151403   0.0204409
O   -1.8255523  -0.7721664   1.2566870
H   -1.3959617   0.0102160   1.6019131
H   -1.8099817  -1.3948095   1.9832710
O   -0.0577205   1.3041981   2.0072282
H    0.5888909   0.7742450   2.4729477
H   -0.2579381   2.0214396   2.6083345
O   -0.5032649  -2.5628006   3.0125534
H   -0.5602857  -2.9452465   3.8879590
H    0.3073973  -2.0543533   3.0251851
O   -0.4785213   0.2174989  -2.4105403
H   -1.3016660  -0.1548064  -2.0417489
H    0.0181190   0.7173277  -1.7354809
H    0.0744324  -0.4770499  -2.8155464
46
   Energy =     -887.1335083228  kJ/mol
O    1.0824765   2.8957747  -3.8332208
H    0.2213829   2.4837390  -3.7654295
H    1.1923436   3.3599521  -3.0035704
O    4.8678417   1.7901664  -2.3277245
H    4.5407919   2.4033963  -1.6698196
H    5.1046841   1.0079216  -1.8298792
O   -0.7514860   2.3353467  -0.4454326
H   -0.8590633   3.2220330  -0.1018255
H    0.1742612   2.2802439  -0.6816678
O    3.1056472  -2.2100836  -0.9129075
H    2.5102526  -1.9827421  -0.1989941
H    3.0954325  -3.1666897  -0.9384371
O    5.2662353  -0.4874141  -0.5983170
H    6.1413060  -0.8367907  -0.4308700
H    4.7303818  -1.2592855  -0.7797746
O    3.7767788   3.4078441  -0.2161867
H    3.6223101   2.7248518   0.4361263
H    4.3451276   4.0380199   0.2262038
O    1.5966172   1.3082950  -1.2333410
H    1.1869693   0.4924680  -1.5205100
H    2.2265862   1.0383251  -0.5654289
O    1.5642111  -1.2380941   1.2431765
H    1.4587332  -1.7920734   2.0163728
H    0.6857646  -0.9014169   1.0675873
O    3.4013538   0.9238819   0.8823226
H    2.8563958   0.3070260   1.3705446
H    4.1523243   0.4050565   0.5947208
O    2.1772708  -1.2085189  -3.4567444
H    1.2439947  -1.1903387  -3.2457551
H    2.5947364  -1.5554320  -2.6685661
O    1.3015198   4.2616237  -1.3425203
H    1.3466715   5.2135643  -1.4298227
H    2.1420955   4.0159322  -0.9566194
O   -0.2257514  -0.6482676  -2.2065273
H   -0.7868669   0.0132270  -2.6107864
H   -0.6602746  -0.8590615  -1.3803270
O   -1.4253506   1.7205631  -3.0381035
H   -1.4809363   2.1006229  -2.1615671
H   -2.2638651   1.9352590  -3.4463318
O   -0.9380780  -0.2391235   0.5552339
H   -1.7101681  -0.4099579   1.0942551
H   -0.9591112   0.7046773   0.3982342
O    2.9778821   1.1889194  -3.9539633
H    3.7049808   1.4320341  -3.3503008
H    2.6666457   0.2794853  -3.7858947
H    2.2441755   1.8300981  -3.9015207
46
   Energy =     -887.0002666507  kJ/mol
O   -2.5968699  -0.1506111  -0.7451021
H   -2.9795359   0.7261637  -0.7712558
H   -3.2210500  -0.6698122  -0.2384654
O   -0.0023631   2.3665040   1.3690272
H    0.1607368   2.3160877   2.3106789
H   -0.7733317   2.9277675   1.2887655
O   -6.0845904  -1.2440534   2.2550802
H   -7.0341783  -1.3317631   2.3353370
H   -5.7408556  -1.5966824   3.0756596
O   -0.6731462  -0.3898051   5.1033702
H   -1.5684038  -0.2579494   5.4147851
H   -0.2553774  -0.9118371   5.7880622
O   -0.1108139   2.1456565   4.1872604
H   -0.0502215   1.2919876   4.6155468
H    0.3535061   2.7420792   4.7742342
O   -2.3640051   3.9177515   1.3981224
H   -2.2641712   4.8501617   1.2070839
H   -2.9099531   3.5841277   0.6864433
O   -4.2712454   0.7683485   1.6759467
H   -5.0059986   0.2627218   2.0228337
H   -3.8066855   1.0800810   2.4523861
O   -3.3377660   0.2739443   5.5217361
H   -3.7302349   0.4689254   6.3725015
H   -3.4102066   1.0922702   5.0308733
O   -2.8790553   2.2512913   3.6945416
H   -1.9311047   2.2836043   3.8218082
H   -3.0769474   3.0253689   3.1677647
O   -0.4436854  -1.6244388   2.5324159
H   -0.5418936  -1.2104717   3.3896426
H   -1.1827998  -2.2293439   2.4719924
O   -3.8901618   2.4192254  -0.3365320
H   -4.5742326   2.7516122  -0.9174084
H   -4.3647469   1.9482963   0.3481913
O   -2.7280977  -3.2191966   2.4645872
H   -3.2261949  -3.0212444   1.6717661
H   -2.5959494  -4.1665571   2.4346506
O   -4.2610363  -2.1882030   0.4220796
H   -5.0270342  -1.9054835   0.9212470
H   -4.6217597  -2.7003776  -0.3013892
O   -4.5924665  -2.0422188   4.2974559
H   -3.8832459  -2.5043885   3.8510743
H   -4.1678859  -1.2877018   4.7052385
O   -0.4275365  -0.0077602   0.5553536
H   -0.4328458  -0.6267845   1.3096522
H   -1.2557062  -0.0665530   0.0426511
H   -0.2563491   0.9070326   0.8486702
46
   Energy =     -886.7248700015  kJ/mol
O   -2.2323743   2.6460896   0.6699631
H   -2.6405903   2.0169856   1.2644706
H   -2.0917849   3.4263577   1.2059367
O    1.8292420   3.5978904   0.1401577
H    2.6019634   3.2139893   0.5541298
H    1.5239712   4.2553405   0.7649939
O   -2.0530594   2.8451385   4.4332863
H   -2.6895634   2.3131146   3.9561442
H   -2.1729296   3.7296602   4.0881723
O    2.9356443   0.1270311   2.7630689
H    3.4168215  -0.6873036   2.9085981
H    2.6587824   0.4015962   3.6370327
O    3.9417489   2.4766517   1.7000351
H    3.8014981   1.5591670   1.9332793
H    4.8536021   2.5143118   1.4120130
O    0.9635138   5.3985422   2.2320103
H    1.2755434   6.3023589   2.1919589
H    1.4572330   5.0059284   2.9516957
O    0.1651894   2.1263275   2.8881352
H   -0.5280172   2.5684697   3.3778556
H    0.9628006   2.6023456   3.1185141
O    2.2403624   1.2295483   5.2527310
H    2.7099497   0.9597417   6.0417452
H    1.3155809   1.1690921   5.4914262
O    2.4323185   3.6267957   3.7179190
H    2.5244662   3.0908804   4.5054182
H    3.1494627   3.3447342   3.1504714
O    0.7866396  -0.4226185   0.9226539
H    0.0924996  -0.7639388   1.4861443
H    1.5052143  -0.2218162   1.5219703
O   -1.8006146   4.8688860   2.4360957
H   -0.8890101   5.1533245   2.3734608
H   -2.3109501   5.6519578   2.2306509
O   -0.8660339  -0.3586801   3.2342875
H   -0.3765377   0.4624899   3.2781578
H   -0.8461169  -0.6979723   4.1289021
O   -3.2059300   0.9649135   2.7149194
H   -4.0324773   0.4871718   2.6483334
H   -2.5478533   0.2862412   2.8638832
O   -0.4567461   1.0291495   5.8594578
H   -0.7309728   0.9300798   6.7709599
H   -0.9860172   1.7538910   5.5270827
O    0.0300359   1.7980610  -0.1583704
H    0.2988760   0.9614782   0.2659405
H   -0.8308670   2.1072453   0.1813897
H    0.7174963   2.4832986  -0.0582045
46
   Energy =     -886.5759314588  kJ/mol
O   -2.9368079   1.0394484  -1.5432955
H   -2.1094766   1.2521528  -1.9747246
H   -3.1610382   1.8292933  -1.0516481
O   -0.5850522  -2.2937528  -0.5963023
H    0.0474005  -2.3549509   0.1193160
H   -0.1283112  -1.8024122  -1.2788148
O   -0.3920458   3.4894735  -0.4037956
H   -1.3447819   3.5796626  -0.4071440
H   -0.1703018   3.2525126  -1.3040903
O    0.2694522  -0.2650514   2.7510159
H    0.6267862   0.2770826   3.4540482
H    0.3332200   0.2831955   1.9692166
O    1.4880577  -2.2059679   1.3639803
H    1.7728121  -3.0146527   1.7891804
H    1.1515529  -1.6650255   2.0781210
O    0.9633713  -0.7293339  -2.4524445
H    1.2637459  -1.1957010  -3.2322701
H    1.7382445  -0.6721231  -1.8937409
O    0.3571412   0.8654087   0.3158013
H    1.2686070   0.8055870   0.0303145
H    0.1045660   1.7684374   0.1244998
O    1.0619204   1.9943889   4.1416296
H    1.8433729   2.2520370   4.6303019
H    0.9120291   2.7158871   3.5310363
O    2.7323926  -0.4749917  -0.3675173
H    2.5288766  -1.1575765   0.2716309
H    3.6856499  -0.3955814  -0.3384363
O   -2.4703052  -0.0919500   2.4741083
H   -2.5596542   0.8596145   2.5230271
H   -1.5725723  -0.2635481   2.7578000
O   -0.4369296   1.7253205  -2.7019996
H   -0.4630424   1.8979562  -3.6429387
H    0.0880378   0.9295220  -2.6185418
O   -2.5749918   2.8021164   2.5981300
H   -3.0239408   3.0556394   3.4043695
H   -1.7090925   3.2033661   2.6693225
O   -3.1546651   3.4210923  -0.0250326
H   -3.1923715   3.2892774   0.9220969
H   -3.8198417   4.0861394  -0.2013956
O   -0.0107836   3.9343158   2.3114466
H    0.1107644   3.8778015   1.3638794
H    0.1171849   4.8606340   2.5149408
O   -2.6259547  -0.9152271   0.0689027
H   -1.8444747  -1.4475024  -0.1722559
H   -2.5717725  -0.6040573   0.9921704
H   -2.7523800  -0.1708517  -0.5492459
46
   Energy =     -886.4175758572  kJ/mol
O   -0.7077965   2.1593395  -1.1827758
H   -0.8702551   2.4384549  -2.0836382
H   -0.2364661   1.3309846  -1.2695349
O    2.0276654  -2.6221852   2.1312049
H    1.7956143  -2.2960690   3.0004872
H    2.4334673  -3.4733299   2.2946944
O   -2.2475896   1.8699256   1.1008215
H   -2.0640658   2.7407664   1.4526832
H   -2.0546656   1.9431696   0.1663340
O    0.9494012  -1.5703919   4.3000671
H   -0.0012994  -1.6149851   4.1999126
H    1.1250526  -0.6552189   4.5179115
O    0.7515245   3.7881436   0.6948878
H    1.3719009   3.1677002   1.0770322
H    0.3837111   3.3264939  -0.0584010
O   -0.9692889   2.3132763   4.5148841
H   -1.0450564   3.0331366   3.8888556
H   -1.6956411   1.7291618   4.2979185
O   -0.4376595  -2.0247856   1.0726958
H    0.3777040  -2.4296673   1.3678305
H   -1.0957567  -2.3268434   1.6984117
O    0.5827268  -0.2382484  -0.9907562
H    0.1026301  -1.0292894  -0.7465995
H    1.4591234  -0.3682057  -0.6289670
O    3.0027101  -0.6017758   0.5682557
H    2.8761529  -1.3904897   1.0952897
H    3.8748234  -0.7047413   0.1879036
O   -3.1627262   0.5846334   3.4264731
H   -3.2304885   0.9339522   2.5380836
H   -4.0381815   0.6976336   3.7961491
O    1.9117364   1.4806267   1.9727856
H    2.5337734   0.8614594   1.5912715
H    2.0986420   1.4610552   2.9111536
O   -1.8521449  -1.9483981   3.5349624
H   -2.3839211  -1.1528782   3.5495746
H   -2.3618597  -2.5869192   4.0332926
O   -1.3153172   4.0859934   2.3231476
H   -0.5215395   4.1903050   1.7988507
H   -1.6650418   4.9727488   2.4080530
O    1.4770547   1.1975500   4.6490146
H    1.9315615   1.4805700   5.4422198
H    0.6262043   1.6335545   4.6914992
O   -0.3733378   0.3816421   1.9599857
H    0.5037378   0.8062697   1.9088445
H   -1.0676761   0.9560317   1.5856109
H   -0.3685483  -0.4946424   1.5306976
46
   Energy =     -886.0178824456  kJ/mol
O   -2.0093658  -0.8977033  -4.4440253
H   -1.2573331  -0.3398183  -4.6416672
H   -2.3604463  -0.5462528  -3.6260544
O    1.6698973  -2.2834118  -4.7216154
H    2.3220739  -2.3290291  -4.0227334
H    1.4979827  -1.3480878  -4.8286931
O   -1.0943481   2.0306740  -1.2317423
H   -0.3431742   1.9376828  -1.8173546
H   -1.2123760   2.9760386  -1.1411529
O    1.9668865  -3.1607777  -0.3982798
H    2.0323676  -2.4101560   0.1917461
H    2.1481517  -3.9189051   0.1569112
O    3.4984957  -2.3215109  -2.5560310
H    3.0953239  -2.7945525  -1.8283392
H    4.3235301  -2.7804185  -2.7127898
O    1.2431762   2.1150526  -2.9149999
H    1.9306111   1.6119355  -2.4789292
H    1.6495863   2.9597865  -3.1076309
O    0.1081128  -0.5787897  -2.0375368
H   -0.1136614  -0.5528829  -1.1069475
H    1.0492319  -0.4073129  -2.0647742
O    2.1011504  -0.7255447   0.8891557
H    1.2069936  -0.4078741   1.0133342
H    2.5321788  -0.5630489   1.7280007
O    2.8214117   0.2581631  -1.6776579
H    2.7711967   0.0729669  -0.7400908
H    3.3165322  -0.4757791  -2.0410252
O   -0.6971244  -3.5789664  -1.4344158
H    0.1624610  -3.3570729  -1.0770259
H   -1.2993651  -2.9711551  -1.0057868
O    0.5215076   0.3386733  -5.0161053
H    0.7452899   0.9955495  -4.3571013
H    0.6529231   0.7839141  -5.8529696
O   -2.4516273  -1.6988188  -0.1486545
H   -3.1870795  -2.1183569   0.2973826
H   -2.8598146  -1.1237269  -0.7955731
O   -3.0451076   0.2304303  -2.0362923
H   -3.8866015   0.6643828  -2.1756639
H   -2.4426573   0.9404546  -1.8154519
O   -0.4806931   0.0745312   0.7813652
H   -0.7621519   0.8815044   0.3507535
H   -1.2534800  -0.4896440   0.7624472
O   -0.6609821  -3.0000073  -3.9362446
H   -1.2580477  -2.2576363  -4.1473929
H    0.2444747  -2.8291082  -4.2573788
H   -0.6666939  -3.1988831  -2.9809429
46
   Energy =     -885.9580178127  kJ/mol
O   -2.4694283  -4.3929012  -1.1806935
H   -2.7735902  -3.6568838  -1.7113677
H   -1.5797704  -4.5608126  -1.4907997
O   -3.4882129  -1.2606443   1.5083478
H   -2.8636090  -0.5441724   1.6196550
H   -3.9464937  -1.0550620   0.6937523
O    2.5844700  -1.1942023  -0.4684572
H    2.5610180  -2.1231199  -0.2395177
H    3.5135680  -0.9656337  -0.4488436
O   -3.3058881  -2.2204770  -2.8792639
H   -2.5812654  -1.6706447  -3.1766822
H   -3.6747445  -2.5866489  -3.6828274
O   -4.6056717  -0.5898995  -1.0433572
H   -4.4026776  -1.2316423  -1.7236592
H   -5.5424716  -0.4220198  -1.1437245
O   -1.6260206   0.9791220   1.5339438
H   -1.8600971   1.7405362   2.0643284
H   -1.7649809   1.2638628   0.6309134
O   -0.9019949  -1.6201052  -0.6380687
H   -1.3974637  -0.8302358  -0.8536338
H   -0.3614726  -1.3675429   0.1101954
O   -1.2782510  -0.3833918  -3.5470410
H   -1.2233763  -0.0547133  -4.4441533
H   -0.3837328  -0.6479795  -3.3333080
O   -2.2442355   0.8523506  -1.1431834
H   -1.9248139   0.8817890  -2.0448232
H   -3.1639810   0.6001305  -1.2225846
O    0.0608066  -3.4195801   2.1206027
H    0.7009612  -3.7543693   1.4929327
H    0.2725843  -2.4902904   2.2067542
O    0.5875494  -0.7306072   1.5135255
H    1.3897077  -0.4446235   1.0769404
H    0.1081597   0.0788824   1.6889204
O    1.3341551  -1.2578164  -3.0457030
H    2.0269498  -0.9983779  -3.6528096
H    1.7135007  -1.1238915  -2.1773642
O    1.9699733  -3.8623995   0.0664446
H    2.5627715  -4.6120272   0.1164430
H    1.4325916  -4.0326250  -0.7069217
O    0.1868672  -3.6868929  -1.9457878
H   -0.1560666  -2.8522827  -1.6269249
H    0.6207261  -3.4686984  -2.7704143
O   -2.3411759  -3.5428368   1.2521112
H   -2.3754500  -3.8570972   0.3289366
H   -1.4241967  -3.5199114   1.5849913
H   -2.7746433  -2.6737740   1.3470924
46
   Energy =     -885.7738683343  kJ/mol
O   -1.1220471  -2.4943013   0.1756727
H   -1.5880946  -1.7918421  -0.2773196
H   -1.8135462  -3.0267291   0.5683569
O    0.8623740   1.0128495   1.1925031
H    0.7909962   1.5709283   1.9666507
H    0.1888168   1.3410899   0.5971627
O   -5.2198825  -1.4901196   0.8019211
H   -6.1332524  -1.5946662   0.5360705
H   -5.2663595  -1.0658260   1.6584643
O   -1.2756395   1.1153520   5.2700934
H   -2.1762556   1.3737258   5.0751962
H   -1.2317895   1.1005298   6.2259746
O    0.3060432   2.6164150   3.5075316
H    0.9181656   3.2661378   3.8525213
H   -0.0332294   2.1706478   4.2834420
O   -1.2933540   1.9713336  -0.3748091
H   -1.8216696   1.2263502  -0.6606998
H   -1.1122182   2.4592873  -1.1778921
O   -2.9697721  -0.0303561   2.0803244
H   -2.6603188  -0.7317158   2.6531983
H   -2.4108637   0.7169424   2.2924979
O   -3.8068018   1.8783545   4.2828884
H   -4.3022373   2.5630291   4.7319046
H   -3.4741725   2.3023279   3.4920309
O   -2.1505951   2.6001616   2.2324565
H   -2.0528710   2.6588089   1.2822662
H   -1.3024200   2.8771861   2.5784444
O   -0.5503483  -1.4476012   4.2161073
H   -1.3885706  -1.9092757   4.2256651
H   -0.7443296  -0.5902105   4.5943977
O   -2.7509519  -0.3387138  -0.5781753
H   -3.5145354  -0.5237555  -1.1245735
H   -3.0948406  -0.3149134   0.3145875
O   -3.0952286  -2.3334073   3.7230664
H   -3.9564346  -1.9635638   3.9164343
H   -3.2593877  -2.9756297   3.0328104
O   -3.5039788  -3.5974717   1.2723117
H   -3.8122959  -4.4744252   1.0448378
H   -4.2042558  -3.0138656   0.9809916
O   -5.3410653  -0.5638545   3.5262427
H   -6.1216233  -0.3997439   4.0550606
H   -4.8236750   0.2371540   3.6071380
O    0.4346986  -1.4043494   1.8585829
H   -0.1561981  -1.8437022   1.2182737
H    0.6299269  -0.4870009   1.5892445
H    0.0665587  -1.4379656   2.7616491
46
   Energy =     -885.7126586513  kJ/mol
O   -1.1861195  -0.6053199   3.1206999
H   -1.4355795  -1.5221378   3.0063941
H   -1.5504742  -0.3617978   3.9714607
O   -0.3404360  -5.6046374  -0.7723255
H   -0.3093577  -6.4929850  -1.1269013
H    0.1242752  -5.0723023  -1.4177045
O    1.3246203  -0.4234242   1.9864252
H    1.2539080   0.3782301   1.4685436
H    0.6023651  -0.3694639   2.6119546
O    0.9982834  -3.9450734  -2.3310952
H    1.7553179  -3.5033919  -1.9468201
H    0.5024264  -3.2454388  -2.7559346
O   -1.7643949   0.7243498   0.6415621
H   -1.9822101  -0.0294612   0.0936783
H   -1.7528442   0.3774259   1.5333926
O    1.5026745  -0.1099284  -2.1678598
H    1.2791138   0.4791090  -1.4475079
H    2.1410432  -0.7162354  -1.7927219
O    0.6881135  -4.5911424   1.4934381
H    0.4708119  -5.1922775   0.7812108
H    1.5920789  -4.8067075   1.7219760
O   -1.6486228  -3.2344618   2.5160711
H   -0.9209150  -3.8527398   2.5795134
H   -2.1709252  -3.5533201   1.7802851
O   -2.6364736  -4.2342003  -0.0265722
H   -3.4810548  -4.6565997  -0.1818548
H   -1.9912925  -4.8594236  -0.3562514
O    3.1454965  -2.2858289  -1.2651472
H    3.3279648  -2.2948218  -0.3257454
H    4.0072060  -2.3430076  -1.6775045
O   -1.6360452  -1.7770741  -0.7456770
H   -1.4236933  -1.7335468  -1.6778053
H   -2.1788959  -2.5604982  -0.6595895
O    3.4244853  -2.2727883   1.5552491
H    4.2833892  -2.2722675   1.9773096
H    2.9717265  -1.5183451   1.9316480
O    0.7398304   1.4481799   0.1180012
H    0.9077874   2.3893428   0.0749415
H   -0.2091228   1.3782280   0.2202062
O   -0.4244749  -1.6342477  -3.1447782
H    0.2344769  -0.9712072  -2.9398121
H   -0.7337368  -1.4025583  -4.0202943
O    0.5813654  -2.2461518   0.3964917
H    0.5972052  -3.1219832   0.8264383
H   -0.2865404  -2.0674734  -0.0121637
H    0.8310165  -1.5397491   1.0216758
46
   Energy =     -885.4983347886  kJ/mol
O    0.8362861  -3.0255653  -3.2207013
H    0.5298040  -2.1809043  -3.5500458
H    1.4844221  -2.8019164  -2.5530546
O   -3.3416422  -3.0703309  -2.4663006
H   -3.2429482  -2.3958706  -3.1380253
H   -3.6056207  -2.5905157  -1.6814797
O   -0.1267453  -1.5529018   1.9383494
H    0.5775388  -2.2000687   1.9701319
H   -0.8906448  -2.0123117   2.2865610
O   -0.1435650  -0.6200142  -4.4548478
H    0.3424022  -0.5222631  -5.2734636
H    0.0308587   0.1889426  -3.9742060
O   -2.8590421  -0.8320660  -4.1280809
H   -3.4273505  -0.5968277  -4.8612519
H   -1.9743439  -0.8050633  -4.4919919
O   -3.9135941  -1.4458787  -0.1613603
H   -3.5059823  -0.6257389  -0.4389832
H   -4.8256999  -1.2138366   0.0120486
O   -0.3682952  -1.3580092  -0.7437796
H   -1.1456772  -0.8697203  -1.0141543
H   -0.4632537  -1.4548846   0.2035584
O    0.1039046   1.5417013  -2.7633612
H    0.3371436   2.4235110  -3.0529516
H    0.8016363   1.2961741  -2.1561231
O   -2.4205499   0.3476373  -1.6517052
H   -2.6582598   0.0970143  -2.5441924
H   -1.8151939   1.0806718  -1.7615041
O   -0.7100886  -4.6975565   0.3603391
H   -1.3397851  -4.1812017   0.8630430
H    0.1435863  -4.3445825   0.6103389
O   -2.5433370  -3.0399143   1.7810429
H   -3.0753471  -2.4900061   1.2062234
H   -3.1749310  -3.4544440   2.3684996
O    1.7201290   0.2144153  -0.9641700
H    1.9369019   0.6590015  -0.1448997
H    0.9404233  -0.3009475  -0.7584724
O    1.7618273  -3.5197877   1.0713657
H    2.2143563  -3.1565104   0.3103806
H    2.4177474  -4.0681575   1.5013780
O    2.8222735  -2.3142148  -1.2675790
H    3.7239075  -2.4317422  -1.5660663
H    2.7179446  -1.3663659  -1.1866523
O   -1.1064480  -4.2682837  -2.1093185
H   -1.9580282  -3.8131324  -2.2501517
H   -0.3687902  -3.7730267  -2.5127627
H   -0.9456026  -4.4340460  -1.1612482
46
   Energy =     -885.3895516802  kJ/mol
O   -3.2755428   3.4942542   0.5737800
H   -3.6695454   2.9579072   1.2614901
H   -2.9709517   4.2800391   1.0272308
O    0.7438474   3.8720904  -0.5864830
H    1.5338022   3.4857047  -0.2089530
H    0.5749882   4.6459427  -0.0493700
O   -2.4305594   3.7980889   4.1436757
H   -3.2172924   3.3613361   3.8178699
H   -2.4499531   4.6633811   3.7353320
O    1.5232744   1.0325301   2.3540174
H    1.9668709   0.9126952   3.1934893
H    0.8358184   1.6731747   2.5352079
O    2.9135004   2.8521281   0.8918463
H    2.6206178   2.0348618   1.2945208
H    3.7587352   2.6362997   0.4983395
O    0.3370106   6.0829684   1.2791080
H    0.6373461   6.9427554   0.9851418
H    0.9607812   5.8306858   1.9596335
O   -0.3516440   3.0035806   2.3784221
H   -1.0762171   3.2021702   2.9712182
H    0.2828705   3.7032842   2.5322321
O    1.8247729   2.4853086   4.8853959
H    2.3523042   2.4462027   5.6829124
H    0.9264975   2.3464522   5.1848479
O    1.9394902   4.5657279   2.8738521
H    2.0251862   4.1152423   3.7138344
H    2.5077065   4.0757896   2.2797629
O   -0.7578619   0.1110834   0.9282079
H   -1.2184404   0.1749859   1.7646498
H    0.1680325   0.0698033   1.1666758
O   -2.3280814   5.7367424   2.0895290
H   -1.4319416   5.9399185   1.8221263
H   -2.8032176   6.5604462   1.9817843
O   -2.1177986   0.2518379   3.4769212
H   -1.6440698   0.7094395   4.1712073
H   -2.2214486  -0.6410279   3.8054003
O   -4.1596879   2.0463897   2.8677040
H   -5.0704753   1.7745036   2.9790391
H   -3.6498093   1.2570079   3.0486777
O   -0.9305369   1.9496654   5.4466299
H   -1.1548247   1.7787699   6.3611467
H   -1.4315491   2.7326177   5.2189815
O   -1.2501464   2.2741860  -0.4056283
H   -1.0444475   1.4689967   0.1057853
H   -2.0313555   2.7338169  -0.0441904
H   -0.4790028   2.8701668  -0.4538977
46
   Energy =     -885.3272084044  kJ/mol
O   -4.0057181  -4.2996643   1.8588486
H   -4.8404786  -4.7444006   2.0045733
H   -3.6440652  -4.7180839   1.0778342
O    1.0909334  -0.6980563  -0.8246098
H    1.7046995  -0.2690695  -1.4205231
H    0.8770197  -0.0271041  -0.1766010
O    0.2997801  -5.3841439   3.2822865
H    0.4910421  -6.2050025   3.7355648
H   -0.5638438  -5.1274585   3.6049591
O    1.9423632  -3.2867381   0.2896404
H    1.7621624  -2.4284983  -0.0935088
H    2.1494428  -3.1019298   1.2055089
O   -3.9619058  -1.4814059   2.3260654
H   -4.0287943  -2.3591744   1.9506993
H   -3.6519673  -0.9347665   1.6042796
O   -0.2954794  -1.4781663   2.7217722
H    0.4723901  -1.9578742   3.0317850
H   -0.8968721  -1.4810623   3.4661979
O   -0.1092050  -5.0654173   0.5676719
H    0.0884200  -5.3913705   1.4454817
H    0.7036547  -4.6528647   0.2762774
O   -2.7574985  -5.6393002  -0.2331839
H   -1.8022276  -5.6965529  -0.2387359
H   -3.0128469  -5.8011321  -1.1411812
O   -1.5159866  -1.6190341  -1.2752127
H   -0.6330567  -1.2688150  -1.3919721
H   -2.0464203  -0.8584838  -1.0384542
O    1.8184622  -3.1236482   3.1912649
H    2.5241400  -3.0391488   3.8321471
H    1.4281844  -3.9778447   3.3753379
O   -2.7595692   0.3284060   0.3191706
H   -3.3211673   1.0749022   0.1113191
H   -1.9619766   0.7198621   0.6747819
O   -2.1008124  -4.5009797   3.9510821
H   -2.1851183  -3.6145532   4.3017841
H   -2.7669729  -4.5523024   3.2659197
O   -2.3526860  -1.6940286   4.4161613
H   -3.0516994  -1.5083202   3.7894684
H   -2.6224562  -1.2443680   5.2167115
O   -0.1220401   0.7723019   1.2374410
H   -0.0786027   0.1174045   1.9339134
H    0.2102026   1.5739959   1.6408672
O   -1.4131326  -2.9150042   0.8796713
H   -1.4570716  -2.4221108   0.0386535
H   -0.9501776  -3.7666605   0.7676904
H   -1.0029974  -2.3784733   1.5840217
46
   Energy =     -885.0363817270  kJ/mol
O   -2.2563197  -1.7186868   1.7574964
H   -3.1587484  -2.0372111   1.7614798
H   -2.2555536  -1.0079842   1.1165966
O    0.6927244  -2.7979988  -1.7051839
H    0.7808902  -3.4947162  -2.3553092
H    0.3767064  -3.2423113  -0.9186915
O    0.0117586  -0.0976706  -2.0492572
H   -0.2565925   0.0526155  -2.9554873
H    0.2813227  -1.0156749  -2.0279389
O   -0.5868307   2.5467198   0.8851605
H   -0.2285795   2.1831343   1.6946745
H   -0.9648647   3.3863329   1.1459119
O   -1.9756216   0.2305782  -0.0333619
H   -1.6942516   1.0859311   0.2907580
H   -1.4031592   0.0568642  -0.7803301
O    0.0134226  -3.0115152   1.0569832
H   -0.8721001  -2.7468931   1.3053295
H    0.4114295  -3.3134281   1.8732493
O    3.3603154   1.2663945   3.2108418
H    3.6867416   1.9491049   3.7966777
H    3.6554626   1.5352652   2.3411017
O    3.7540133  -1.1892027   0.5674406
H    4.0998553  -0.3033431   0.4602147
H    3.9924845  -1.4332860   1.4615357
O   -0.6843196  -0.8865719   3.9647078
H   -1.3883006  -1.1423653   3.3690303
H   -0.1323350  -1.6654152   4.0322892
O    0.7072627   0.8259133   2.5348601
H    0.2208504   0.3028656   3.1717867
H    1.5198949   1.0567595   2.9845157
O    1.6543656   1.9503241  -0.7822829
H    0.9165849   2.3226425  -0.2996755
H    1.2738351   1.2294530  -1.2836737
O    3.9323770   1.5948289   0.5657054
H    4.5979792   2.1650797   0.1814671
H    3.1397554   1.7775999   0.0615258
O    3.7194503  -1.5058560   3.3919194
H    4.4559368  -1.7866567   3.9346808
H    3.6623493  -0.5613349   3.5349953
O    1.2654998  -2.9977798   3.6183478
H    2.1076012  -2.5433808   3.6029179
H    1.3906393  -3.7138834   4.2407521
O    1.2544412  -0.8222294   0.6492755
H    2.2172468  -0.9696856   0.5905586
H    0.7750073  -1.6610581   0.7860059
H    1.0370350  -0.1723320   1.3439362
46
   Energy =     -884.4226744209  kJ/mol
O   -1.5683273  -1.3082252   1.6950868
H   -1.5343175  -0.5900621   1.0634727
H   -2.4590829  -1.6503092   1.6217094
O    1.4197771  -2.3422825  -1.7583301
H    1.2456019  -2.7837504  -0.9272944
H    2.0757142  -2.8905684  -2.1884235
O    0.8329613   0.3708306  -1.9849485
H    1.1228506  -0.5409149  -1.9618062
H    0.5783206   0.5186017  -2.8955379
O    0.0979108   2.9677794   0.9721426
H    0.4225315   2.6022341   1.7948512
H   -0.2837388   3.8102575   1.2179586
O   -1.2274708   0.6557709  -0.0501440
H   -0.6225783   0.4882700  -0.7725703
H   -0.9637771   1.5103972   0.2903421
O    0.7682790  -2.6023456   0.9921462
H   -0.1407514  -2.3832338   1.1958738
H    1.1486790  -2.8543021   1.8333745
O    3.9090338   1.7572349   3.3933909
H    4.1941904   2.4572493   3.9803464
H    4.2303347   2.0210855   2.5314165
O    4.4562819  -0.7130528   0.7421499
H    4.7989228   0.1762504   0.6550395
H    4.6634676  -0.9628967   1.6424295
O   -0.2845326  -0.5784414   4.0002044
H   -0.8354962  -0.4476336   4.7716833
H   -0.8969731  -0.8227685   3.3066107
O    1.3004982   1.2071259   2.6944801
H    0.7900880   0.6984023   3.3241887
H    2.1066811   1.4270110   3.1609250
O    2.3884526   2.4234442  -0.6582934
H    2.0357924   1.7014972  -1.1781728
H    1.6312280   2.7739170  -0.1896453
O    4.6072195   2.0784660   0.7806089
H    3.8411170   2.2583785   0.2360267
H    5.2870819   2.6579136   0.4372739
O    4.3775271  -1.0098862   3.5373929
H    4.3490604  -0.0727823   3.7294274
H    5.0415857  -1.3567658   4.1328355
O    1.8335555  -2.5024255   3.4985283
H    1.2014773  -1.9270237   3.9289247
H    2.6721035  -2.0510302   3.5930317
O    1.9577205  -0.3834585   0.7431296
H    1.4862169  -1.2350989   0.8107948
H    1.6987526   0.2232508   1.4621742
H    2.9244496  -0.5142689   0.7205665
46
   Energy =     -884.1933119313  kJ/mol
O   -0.4601041  -2.8854285  -5.2146789
H   -1.0477141  -2.1502146  -5.0413979
H   -0.5701805  -3.4635816  -4.4600442
O    1.9155325   0.5639431  -5.3475553
H    2.6256376   0.9073510  -4.8056392
H    1.1187951   0.9126887  -4.9482593
O   -1.8718554  -1.9164326  -1.9725583
H   -0.9931273  -1.5433489  -1.9054999
H   -2.2753000  -1.7341617  -1.1241121
O    4.4778650  -0.6645048  -1.8618636
H    5.3706099  -0.9145574  -1.6245213
H    4.0702683  -0.4145653  -1.0328603
O    3.7423463   1.5023889  -3.4122657
H    4.2204900   0.8006124  -2.9709725
H    4.4050162   2.1697504  -3.5893206
O   -0.4068698   1.5235841  -4.0352076
H   -1.0557649   0.8263194  -4.1279890
H   -0.8057825   2.2810561  -4.4629415
O    0.6382660  -1.2381795  -2.2416835
H    0.9260774  -0.3262918  -2.2032546
H    1.0075417  -1.6396754  -1.4553708
O    2.8895894   0.1262229   0.2493483
H    2.2572845   0.6831970  -0.2043273
H    3.1649333   0.6430702   1.0062538
O    1.4740685   1.4229651  -1.7950841
H    0.6972925   1.7829235  -2.2227526
H    2.1997436   1.6707458  -2.3676675
O    3.3587739  -2.8696765  -3.3278984
H    2.8279314  -3.4349285  -2.7670529
H    3.6363476  -2.1553765  -2.7546798
O   -2.1349496  -0.6877439  -4.3800198
H   -2.3464896  -1.0525687  -3.5209476
H   -2.9819345  -0.5914851  -4.8149936
O    1.7831691  -4.5393973  -1.6927793
H    2.0567500  -5.4563704  -1.6799366
H    0.8834401  -4.5619783  -2.0180931
O   -0.8298693  -4.3429511  -2.7817671
H   -1.3310271  -3.6557712  -2.3430464
H   -1.4186149  -5.0972872  -2.7961503
O    1.3974160  -2.3807972   0.0817330
H    1.8132011  -3.2152008  -0.1344722
H    2.0995546  -1.8547955   0.4640612
O    1.9244871  -1.9842614  -5.2480658
H    1.9258373  -1.0092504  -5.2872745
H    2.4476225  -2.3093558  -4.4912114
H    1.0148953  -2.3369986  -5.2279467
46
   Energy =     -884.0046078071  kJ/mol
O   -1.9662962  -3.4537452  -0.7829969
H   -2.0689624  -3.6210203  -1.7196559
H   -2.4397722  -4.1687748  -0.3582565
O   -0.0581629   0.9516121  -5.0917913
H    0.0102838   1.4233886  -5.9216065
H    0.8363256   0.6694577  -4.9017113
O    2.9405222  -2.5277939  -1.0495000
H    2.1533516  -2.6428686  -0.5175494
H    3.5850611  -3.1145141  -0.6543034
O    2.5585806  -0.0349996  -4.3817534
H    3.2763497   0.1793361  -4.9773363
H    2.8940894   0.1846575  -3.5128255
O   -2.7885822  -0.8435042  -0.0419138
H   -2.6671440  -1.7331229  -0.3730974
H   -3.0362171  -0.3324382  -0.8121993
O    0.5028471   0.5299186  -1.2002688
H    0.2569656   0.3932102  -0.2855533
H    1.4597443   0.5415887  -1.1923337
O    1.7478483  -2.6313007  -3.5727800
H    2.1765146  -1.9159154  -4.0421628
H    2.3267650  -2.8137083  -2.8328920
O   -2.2624669  -3.6925806  -3.5613603
H   -2.6600778  -4.3979975  -4.0714032
H   -2.4305187  -2.9019224  -4.0736780
O   -2.0318970  -0.9303524  -4.2133895
H   -2.6344345  -0.3518973  -3.7462817
H   -1.5379659  -0.3474524  -4.7896801
O    3.1983519   0.1054747  -1.6535172
H    3.9280981   0.5720892  -1.2465864
H    3.2887678  -0.7962396  -1.3459663
O   -3.3069487   0.6805560  -2.4503437
H   -4.1637777   1.1040113  -2.4991384
H   -2.6801248   1.4030272  -2.4816237
O    0.6468359  -2.7437334   0.2917653
H   -0.1260636  -3.1172193  -0.1313020
H    0.3191918  -1.9702325   0.7502377
O   -0.5024221  -0.2792447   1.1427794
H   -1.4121238  -0.3962911   0.8696600
H   -0.5618406   0.1247967   2.0082684
O   -1.1618382   2.2356364  -2.7264896
H   -0.7860332   2.0070952  -3.5764254
H   -0.5377290   1.8914680  -2.0878292
O   -0.2620612  -1.5492260  -2.4917204
H   -0.9414667  -1.3160096  -3.1521777
H    0.4999183  -1.9938056  -2.9087598
H    0.0197806  -0.7666380  -1.9815178
46
   Energy =     -883.8598802931  kJ/mol
O   -2.9034449  -0.8351250   0.3884980
H   -2.9649855  -1.6246555  -0.1488153
H   -2.5368062  -1.1380413   1.2189611
O   -2.0043982  -1.6759357   3.0271297
H   -1.1731916  -1.2547378   3.2451648
H   -2.6208984  -1.3415247   3.6782426
O   -2.0287129  -5.2819351   0.2429439
H   -2.4320940  -6.1385945   0.3817587
H   -1.8094500  -4.9746395   1.1223440
O    2.3365564  -1.1062284  -0.9620265
H    3.1787073  -0.8249125  -1.3190903
H    2.4910884  -2.0008406  -0.6593051
O    1.0300449   0.6619239   0.8913234
H    0.8780611   0.2259227   1.7295687
H    1.5926125   0.0589354   0.4057579
O    0.6089698  -0.8054252   3.3032198
H    1.0803850  -1.6303427   3.1886331
H    1.0104279  -0.4047163   4.0740083
O   -0.4520015  -2.3795425   0.3753518
H   -0.1852765  -3.0421646  -0.2615478
H    0.1535245  -2.4931525   1.1076647
O    2.5464015  -3.7887321  -0.0556126
H    3.3463139  -4.2900406  -0.2127150
H    1.8775180  -4.2355036  -0.5741117
O    1.3533079  -3.2707966   2.4813898
H    0.7079798  -3.9606487   2.6347096
H    1.9054834  -3.6108920   1.7776224
O    0.0374122  -0.7106559  -2.6605906
H    0.8425378  -0.9940069  -2.2277670
H   -0.4204449  -1.5240250  -2.8718935
O   -1.2938195  -4.3659873   2.7633828
H   -1.6051962  -4.8263504   3.5424602
H   -1.6228967  -3.4730798   2.8647518
O   -1.2709783  -3.1801634  -3.1534274
H   -2.0922269  -3.1836490  -2.6621130
H   -1.5335054  -3.3343729  -4.0607036
O   -3.2288407  -3.2328837  -1.2074286
H   -4.1640086  -3.3864311  -1.3406036
H   -2.9407003  -3.9649447  -0.6625313
O    0.2670241  -4.6177110  -1.2961237
H   -0.4366635  -5.1025452  -0.8652979
H   -0.1186197  -4.3145743  -2.1178525
O   -1.0021226   0.5179409  -0.6668371
H   -1.7233226  -0.0022358  -0.2650009
H   -0.2743534   0.6633825  -0.0332880
H   -0.6793384   0.1011311  -1.4879738
46
   Energy =     -883.4844846402  kJ/mol
O   -3.9399023  -0.2133048   1.6381576
H   -4.0739086  -1.0948699   1.9856295
H   -4.8148159   0.0803189   1.3848541
O    0.3369285   0.8651526   0.1588805
H    0.6746702   1.2241100  -0.6614434
H    1.0252448   0.2742059   0.4636001
O   -0.3244377   2.4636632   2.2571742
H   -0.3531516   3.3923789   2.0280150
H   -0.0389100   2.0272514   1.4547591
O   -0.9844117   0.7162044   6.0651124
H   -1.6941917   0.8434049   5.4359195
H   -1.2675953   1.1919689   6.8456932
O   -2.1630680   0.8525649   3.4528049
H   -2.9289225   0.6297221   2.9239767
H   -1.7235893   1.5445396   2.9589622
O   -1.8049860  -0.9714937  -0.1830205
H   -1.1474902  -0.2764243  -0.1623093
H   -2.5773671  -0.5834605   0.2277215
O    2.3212224  -2.7253407   4.4982744
H    2.7093935  -1.8709136   4.3108476
H    3.0130428  -3.2096170   4.9485101
O    2.2347767  -0.7719592   1.0427792
H    2.0094715  -1.6962248   1.1468081
H    2.5733891  -0.5097406   1.8986030
O   -3.6714517  -2.6610905   2.7766114
H   -4.3042004  -3.3546529   2.9622226
H   -2.9461774  -3.1082984   2.3409125
O   -0.1681523  -2.0976663   5.6178024
H    0.7649244  -2.3064391   5.5773903
H   -0.2169572  -1.3247634   6.1800217
O    1.2600656   1.6176353   4.4988447
H    0.5684730   1.3836688   5.1175617
H    0.7954818   1.9867168   3.7479839
O    3.0192449  -0.2216786   3.7071327
H    2.3889022   0.4190715   4.0357034
H    3.8733563   0.1826210   3.8584168
O    1.5594535  -3.4776015   1.8470036
H    1.8252023  -3.3996874   2.7630594
H    2.0803776  -4.2048847   1.5070792
O   -1.1976063  -2.8526259   1.5611133
H   -1.2996872  -2.3212829   0.7717430
H   -0.3690293  -3.3143305   1.4340689
O   -0.5858178  -1.1430386   3.3206696
H   -0.4665921  -1.5419558   4.2031865
H   -0.8647992  -1.8097224   2.6650114
H   -1.2099238  -0.3935654   3.3517711
46
   Energy =     -883.4077708835  kJ/mol
O   -2.6914255  -0.4487907  -1.7936811
H   -3.2512273   0.3107199  -1.9537336
H   -3.1498785  -0.9464004  -1.1168823
O   -0.5003513   2.9385205  -0.2372304
H   -1.3257247   3.3834239  -0.4287272
H   -0.3951037   3.0253675   0.7099928
O   -4.4825429  -0.8143783   2.6484498
H   -4.8734516  -0.0709359   3.1070728
H   -3.9022652  -1.2166365   3.2944509
O   -1.5903242   0.7593070   3.7698522
H   -2.4886212   1.0542519   3.9179108
H   -1.5098701  -0.0373139   4.2940406
O   -0.4522144   3.0718482   2.6641898
H   -0.5593308   2.2612660   3.1615165
H    0.2531732   3.5373700   3.1131541
O   -3.0212800   4.1774283  -0.5806455
H   -3.0712534   4.9675988  -1.1182184
H   -3.5663896   3.5393939  -1.0406661
O   -3.2397823   1.0222129   0.9135774
H   -3.5710674   0.3759814   1.5368640
H   -3.1360232   1.8216981   1.4292408
O   -4.2521171   1.7516949   3.9815365
H   -4.6093821   2.0602456   4.8140084
H   -4.1440877   2.5454023   3.4578862
O   -3.1555799   3.5094947   2.1860217
H   -2.2384352   3.6584932   2.4151423
H   -3.2867382   4.0119028   1.3821343
O   -0.3453910  -0.6621395   1.6522734
H   -0.7291730  -1.5387945   1.6460572
H   -0.9265648  -0.1497687   2.2140247
O   -4.3455502   1.8688795  -1.3432727
H   -5.2921230   1.8566400  -1.4836343
H   -4.2298364   1.5249944  -0.4577194
O   -1.7800512  -3.0805676   1.7442582
H   -2.5177711  -2.9579505   1.1471102
H   -1.3869130  -3.9097962   1.4728293
O   -3.9539676  -2.1361029   0.2797885
H   -4.4044943  -1.7007069   1.0031883
H   -4.6156434  -2.7116773  -0.1032917
O   -2.4988962  -2.0034913   4.2169394
H   -2.6677713  -2.5725494   4.9676094
H   -2.1672723  -2.5922936   3.5393048
O   -0.5544205   0.4140957  -0.6404769
H   -0.4342305  -0.0346688   0.2176317
H   -1.3688207   0.1140456  -1.0864678
H   -0.5434091   1.3844075  -0.5377177
46
   Energy =     -883.3884184723  kJ/mol
O    1.0827990   0.7000348   0.5153275
H    1.6903253   0.4683884   1.2175404
H    0.2711688   0.2458060   0.7406806
O   -2.0289513   4.9746746  -2.8837987
H   -2.1851026   5.8630190  -3.2036616
H   -1.0770526   4.8774373  -2.9006813
O   -1.0972753  -0.9527067   0.8405022
H   -1.0263082  -1.5671558   0.1102507
H   -2.0311933  -0.7508363   0.8943244
O   -3.8966807   2.8694141  -3.5581383
H   -3.4637188   2.1423245  -4.0050566
H   -3.2264368   3.5502604  -3.5027050
O    1.2518492  -0.5505186  -2.0427365
H    0.8793139   0.1715458  -2.5483961
H    1.4130299  -0.1783423  -1.1759280
O   -0.6776517  -2.3128426  -1.6447737
H   -0.3460473  -3.2093663  -1.6909801
H    0.0778603  -1.7661913  -1.8597745
O   -2.7370269   3.9604048  -0.3791397
H   -3.6509021   3.6860671  -0.4527756
H   -2.5780696   4.4794358  -1.1672962
O    0.9081462   3.4539116  -0.1109769
H    0.5323725   3.9097604   0.6419158
H    0.9611725   2.5389463   0.1644826
O    0.6062365   4.1403955  -2.7031409
H    0.8304279   4.0093427  -1.7820467
H    1.3901805   4.5322650  -3.0874862
O   -3.5116092   0.0341171  -0.6475208
H   -3.4966983  -0.5049977  -1.4380802
H   -4.2406960   0.6389717  -0.7832944
O   -0.3479589   1.6009758  -2.9755775
H   -0.9251260   1.4163856  -3.7162906
H    0.0204476   2.4631218  -3.1674945
O   -4.9714776   2.3557900  -1.1446521
H   -5.9139022   2.5059743  -1.0730147
H   -4.7706015   2.5262372  -2.0646781
O   -2.8871718  -1.4632809  -2.9305026
H   -2.0948231  -1.8757422  -2.5871215
H   -3.4348033  -2.1949522  -3.2144181
O   -2.3442693   0.6759787  -4.5981860
H   -2.5492229  -0.1512257  -4.1627802
H   -2.3152152   0.4563269  -5.5291855
O   -1.6173013   1.7259322  -0.7361382
H   -1.9978628   2.6090154  -0.5702387
H   -2.2966473   1.0287235  -0.6685019
H   -1.1600993   1.6930538  -1.5975736
46
   Energy =     -882.8109959717  kJ/mol
O    0.3536973  -5.3329275  -0.4952165
H    0.6596958  -6.2361496  -0.4151794
H   -0.2981103  -5.3615672  -1.1953435
O   -0.8470015  -2.3018551   2.6954824
H   -1.1135505  -3.1684917   2.3893061
H   -0.5493152  -2.4457397   3.5935533
O   -3.0046431  -0.6182461   2.1274245
H   -3.6319287  -0.5180341   2.8431910
H   -2.3129566  -1.1712348   2.4902254
O    1.5612221  -1.6168211  -2.9821677
H    2.2863495  -1.4215083  -3.5753746
H    1.9335782  -2.2188381  -2.3381354
O    2.1750020  -3.3143013  -0.8215106
H    3.0630110  -3.6248007  -0.6457794
H    1.6324321  -4.1013847  -0.7771377
O    0.5649817  -1.4817832   0.4850609
H    1.3001816  -2.0686095   0.3090857
H    0.2974353  -1.6937884   1.3791101
O   -2.9346281  -1.1603633  -4.2513728
H   -2.9843771  -0.3907315  -3.6847662
H   -3.1539892  -0.8313139  -5.1228420
O   -3.5742837  -1.4762834  -0.3536058
H   -3.5095796  -1.1377980   0.5391944
H   -3.5754255  -0.6953588  -0.9067845
O   -1.6165051  -5.2948203  -2.2927306
H   -2.4014282  -5.0056031  -1.8278646
H   -1.4592753  -4.6128708  -2.9454747
O   -0.9449231  -2.7138943  -3.3726917
H   -1.5546582  -2.1489934  -3.8469925
H   -0.0818999  -2.3437449  -3.5571684
O   -0.1009845   0.3725000  -1.5979373
H    0.4862068  -0.1207131  -2.1704741
H    0.1838902   0.1489102  -0.7121014
O   -2.7786724   0.5762757  -2.0942018
H   -1.8387990   0.6037683  -1.9160627
H   -3.0554764   1.4918754  -2.0640665
O   -3.7219442  -4.3316872  -0.4529512
H   -4.5225099  -4.8525197  -0.3922934
H   -4.0279589  -3.4263513  -0.5036772
O   -1.5661586  -4.5847488   1.5322641
H   -2.3528713  -4.5273975   0.9903738
H   -0.8825482  -4.8819339   0.9320898
O   -1.3382379  -2.4969317  -0.8836657
H   -1.1711711  -2.5127089  -1.8449281
H   -0.6105000  -2.0576161  -0.4045153
H   -2.1978701  -2.0825230  -0.6799904
46
   Energy =     -882.7605534585  kJ/mol
O   -1.8430913  -2.4547992   1.1399385
H   -1.5405730  -2.6687643   2.0222949
H   -1.1414373  -2.7599783   0.5651353
O   -0.6495236   0.9478242  -1.0242825
H    0.0170368   1.5256157  -0.6531956
H   -0.1546612   0.2165574  -1.3933505
O    1.4389726  -0.6382676   3.9017460
H    1.7344433   0.2479521   3.6939890
H    0.6270515  -0.5116764   4.3922663
O    0.1273191  -3.6291214  -0.5921080
H    0.8234353  -3.9659075  -0.0283273
H   -0.2203952  -4.4040801  -1.0329992
O    0.8026872  -1.2433293  -2.0707994
H    0.6496047  -1.4552908  -2.9913912
H    0.6062545  -2.0541946  -1.6020107
O    1.4982656   2.3547366   0.2226289
H    1.8019297   3.1886685  -0.1354172
H    2.1311556   1.7118291  -0.0967007
O    1.1738923  -1.3766799   1.1945990
H    1.1620624  -1.0935912   2.1086953
H    1.6367125  -2.2142048   1.2087645
O    2.2144558  -4.0161543   1.2892939
H    3.1231807  -4.2368020   1.0858610
H    2.1710892  -4.0353448   2.2451193
O    2.7629265   0.1579674  -0.4655684
H    2.2896369  -0.3784927   0.1700878
H    2.4778725  -0.1719508  -1.3174777
O   -1.5429438   1.3038919   3.0208328
H   -1.5517747   0.6840752   3.7499422
H   -0.6453037   1.6349211   2.9981806
O    1.1867188   2.0297449   2.9390351
H    1.4390442   2.8382916   3.3844960
H    1.3775384   2.1948011   2.0158907
O    1.7267490  -3.3565536   3.9995096
H    1.9089070  -2.4196371   4.0692029
H    2.1737276  -3.7444791   4.7515569
O   -1.1189775  -0.6704130   5.0133681
H   -1.3339789  -1.5707176   4.7703101
H   -1.4294017  -0.5845255   5.9145403
O   -1.0774586  -3.1743508   3.8307994
H   -0.1558029  -3.4070004   3.9415970
H   -1.5557277  -3.9677700   4.0707911
O   -2.0945346   0.0773147   0.8535862
H   -1.5487089   0.4134701   0.1178828
H   -1.9874507  -0.8864113   0.9629061
H   -1.9013366   0.5519401   1.6840023
46
   Energy =     -882.2398352979  kJ/mol
O   -0.5417410  -4.0083992  -2.0301424
H    0.2027815  -4.5658083  -2.2556034
H   -0.6845109  -4.1646546  -1.0968406
O   -2.5949336   1.7749415  -0.3513033
H   -2.3914610   2.6385810   0.0072729
H   -1.9197283   1.6245604  -1.0126161
O   -0.9100015  -4.2341375   0.6524877
H   -1.7736144  -4.3014181   1.0593015
H   -0.5188308  -3.4550627   1.0473031
O   -5.9195194  -1.4770689  -0.0744424
H   -5.6793513  -0.7185549  -0.6062572
H   -5.7299814  -2.2310667  -0.6324872
O   -3.0156153  -5.1572417  -2.8077997
H   -3.1546445  -5.2592378  -3.7491386
H   -2.1341360  -4.7920795  -2.7336247
O   -3.6546120  -4.3179050   1.6416441
H   -4.0088184  -3.5299783   2.0534213
H   -3.8927812  -5.0278324   2.2375718
O   -2.4130625  -0.6163346   1.0148467
H   -2.5498941   0.2984262   0.7692026
H   -3.1571922  -0.8273233   1.5784121
O    0.3631809  -1.2621469  -1.5481742
H    0.0637073  -2.1134980  -1.8665578
H    0.4463407  -1.3756894  -0.6015783
O   -0.9088209   0.9411404  -2.3267019
H   -0.3065748   1.4872730  -2.8315683
H   -0.3836592   0.1860978  -2.0621892
O   -4.5828848  -1.7400642   2.2022027
H   -5.0674758  -1.4840346   2.9867227
H   -5.2055704  -1.6195379   1.4855526
O   -3.1440166  -0.5043828  -3.1330294
H   -2.3978096   0.0944921  -3.1524022
H   -3.8820085   0.0405615  -2.8605319
O    0.1210192  -1.6554385   1.2896068
H   -0.6616531  -1.1394242   1.4819723
H    0.7392877  -1.4205060   1.9812730
O   -4.4295063  -3.7939739  -0.9603884
H   -4.2595936  -4.2586233  -0.1411925
H   -4.1481912  -4.4019072  -1.6438576
O   -4.9907314   0.8737801  -1.5292829
H   -5.6692401   1.5082718  -1.7592774
H   -4.3258298   1.3885404  -1.0723595
O   -2.6667963  -2.0055074  -1.1604137
H   -2.8421129  -1.4324860  -1.9305411
H   -2.5861405  -1.4826030  -0.3405044
H   -3.3470799  -2.6995674  -1.0727745
46
   Energy =     -882.2237498807  kJ/mol
O   -2.2143737  -2.4731854  -0.6887509
H   -2.3487765  -3.3215203  -1.1107876
H   -2.4657155  -2.6165097   0.2234644
O    2.0467301  -5.7493623  -1.1714688
H    2.6849062  -6.4616259  -1.2070087
H    2.5356241  -5.0065904  -0.8177404
O   -2.1890137  -2.2197886   2.0691431
H   -2.8950640  -2.2377373   2.7149156
H   -1.8762054  -1.3154278   2.0807110
O    3.4573213  -3.7624871  -0.1154580
H    3.1497609  -3.5119803   0.7554635
H    3.5463065  -2.9339250  -0.5860084
O   -1.8540406   0.2304990  -1.0127570
H   -2.3346709   0.8446445  -1.5674380
H   -2.2733439  -0.6149683  -1.1715686
O    1.4601826  -0.7764889   0.7508352
H    0.7624554  -0.2357737   1.1205039
H    1.7621904  -1.3125624   1.4838207
O   -0.2861969  -5.9575922   0.2896173
H   -0.4367835  -6.8450190   0.6146537
H    0.5674068  -6.0013552  -0.1408438
O   -1.8859349  -4.8808037  -1.8217007
H   -1.2372934  -4.8453363  -2.5244508
H   -1.4557358  -5.3729448  -1.1227177
O    0.6471583  -4.8692958  -3.3884810
H    0.7162954  -5.4259554  -4.1638528
H    1.1993001  -5.2983313  -2.7350905
O    2.2940106  -2.8117981   2.2913339
H    2.7641590  -2.8558703   3.1237217
H    1.4964152  -3.3195990   2.4390871
O    1.2083093  -2.1745736  -3.1528109
H    1.2383944  -3.0750312  -3.4754905
H    2.1255740  -1.9371317  -3.0182813
O   -0.0251540  -4.0893072   2.4305975
H   -0.1515951  -4.7236607   1.7252893
H   -0.7779677  -3.5023017   2.3631631
O   -1.0257730   0.2707487   1.5483308
H   -1.4058385   0.4588242   0.6904094
H   -1.1742198   1.0679739   2.0565107
O    3.3586840  -1.1715714  -1.3913796
H    4.1585329  -0.6689102  -1.5444310
H    2.8783035  -0.6647397  -0.7370040
O    0.3263773  -2.4419089  -0.8113005
H    0.6409048  -2.3163771  -1.7264507
H    0.7315778  -1.7934579  -0.2050749
H   -0.6477792  -2.4110233  -0.7638573
46
   Energy =     -882.1524748980  kJ/mol
O   -1.6384495  -1.3141386  -3.5664482
H   -1.7664253  -1.6261203  -4.4620714
H   -1.1883114  -0.4755584  -3.6664993
O   -0.5148933   1.3303337   1.5513327
H   -0.1248449   0.5311503   1.9049137
H   -1.4392327   1.2732446   1.7925563
O    1.9783842  -1.7848920  -0.3443638
H    1.3505033  -2.2473524  -0.8991137
H    2.7900065  -2.2841851  -0.4328335
O    0.9560839   3.0339678   0.0554074
H    0.4422277   2.6258537   0.7520034
H    1.4978573   3.6820967   0.5051427
O   -4.0077848  -0.5715184  -2.0471158
H   -3.3028311  -0.9314109  -2.5850460
H   -3.8711195   0.3752756  -2.0745935
O   -1.5628648  -1.9202369   0.5387344
H   -1.0527424  -1.8603397   1.3462236
H   -2.4733825  -1.8471526   0.8241594
O    1.3581549   0.6966991  -1.3423646
H    1.5697600   1.4565158  -0.8003746
H    1.8716862  -0.0174462  -0.9653589
O   -0.1793583   1.0628748  -3.7797081
H   -0.5011614   1.9079204  -3.4663520
H    0.6300492   0.9178419  -3.2901408
O   -0.8120198   3.4878417  -2.0802961
H   -0.1385982   3.5294204  -1.4016020
H   -0.8254905   4.3665819  -2.4590908
O    0.6301186  -1.2755601   2.0425319
H    1.2303884  -1.5195256   1.3382534
H    1.0417584  -1.6150038   2.8370015
O   -2.7898669   1.9024099  -1.0454246
H   -3.0569017   2.0811825  -0.1439902
H   -2.3092896   2.6855125  -1.3130944
O   -0.0427802  -2.8918589  -1.7182700
H   -0.7301074  -2.9643526  -1.0563204
H   -0.4599572  -2.4347854  -2.4482689
O   -4.1802169  -1.1505019   0.5637348
H   -4.2197509  -1.0344071  -0.3853755
H   -4.9712518  -1.6445957   0.7781791
O   -3.3874361   1.3017909   1.5843243
H   -3.9610375   1.6994125   2.2390989
H   -3.8144889   0.4747890   1.3617370
O   -1.0906130   0.0048252  -1.0777032
H   -1.7071011   0.7549961  -0.9808958
H   -0.1627900   0.3069688  -1.0839740
H   -1.2396939  -0.6679895  -0.3868480
46
   Energy =     -881.9244596119  kJ/mol
O   -1.1383447  -0.8374583   3.0482575
H   -1.5121554  -0.5075119   3.8651126
H   -1.5348369  -0.2951668   2.3666673
O   -0.4619919  -5.5080265  -0.7399221
H   -0.0551971  -5.5108148   0.1263120
H   -0.4147550  -6.4187447  -1.0301155
O    1.3778170  -0.4594471   1.9341244
H    1.2447029   0.3539108   1.4477287
H    0.6645975  -0.4770405   2.5719799
O    1.1238794  -3.7716811  -2.5627621
H    1.8602264  -3.4140295  -2.0670507
H    0.6995201  -4.3792501  -1.9572619
O   -1.8631398   0.5016545   0.8765739
H   -1.1157000   1.0271525   0.5919042
H   -1.9676146  -0.1580014   0.1911613
O    1.4914972   0.0511119  -1.9229661
H    0.8450517  -0.3736696  -2.4864554
H    2.1493484  -0.6247221  -1.7606964
O    0.4631662  -4.5431539   1.6520890
H    1.1639069  -4.7656575   2.2647112
H   -0.2818741  -4.3210413   2.2101501
O   -1.7310974  -3.5737374   2.6083890
H   -2.3300522  -3.6387970   1.8648356
H   -1.6528356  -2.6340690   2.7719423
O   -2.7801590  -4.0926446  -0.0703923
H   -2.1702040  -4.7617640  -0.3803687
H   -3.6447540  -4.4283790  -0.3062081
O    3.2138389  -2.1818306  -1.3775114
H    4.0642033  -2.2060621  -1.8158543
H    3.4247763  -2.1889237  -0.4440735
O   -1.5176383  -1.7702758  -0.7961383
H   -2.1057269  -2.5205509  -0.7119346
H   -1.3241566  -1.7209253  -1.7320767
O    3.5815657  -2.1235927   1.4158415
H    3.1015164  -1.3985958   1.8155706
H    4.4485903  -2.0887551   1.8194576
O    0.7185162   1.4923989   0.1857959
H    1.0036905   2.4037798   0.1232517
H    1.0016874   1.0953385  -0.6376167
O   -0.3795734  -1.6705393  -3.2299146
H   -0.6914840  -1.6104507  -4.1326617
H    0.1301903  -2.4801069  -3.2055735
O    0.6785846  -2.3176842   0.3626269
H    0.6286784  -3.1679784   0.8387517
H   -0.1636778  -2.1121583  -0.0851887
H    0.9495810  -1.5934641   0.9578174
46
   Energy =     -881.8908204039  kJ/mol
O   -2.1923137   4.1380840  -2.6278710
H   -1.8776091   4.8724643  -3.1546516
H   -2.7778151   4.5375563  -1.9848615
O   -2.8378134  -0.4007984  -3.7251545
H   -2.9578519  -0.7551962  -4.6059747
H   -3.2361578   0.4686603  -3.7600053
O   -0.5377954  -0.1864504  -2.1957264
H    0.2625208  -0.5453423  -2.5785344
H   -1.2140399  -0.3551319  -2.8515398
O   -0.4643575   1.6608821   1.5928751
H    0.2970931   1.9628542   2.0877056
H   -0.4207610   2.1431665   0.7674344
O   -1.0123022   2.2331431  -1.0696651
H   -0.6605045   1.5523844  -1.6429515
H   -1.1927494   2.9692601  -1.6539782
O   -3.9324266   2.0129659  -3.4708458
H   -4.6073976   2.1195674  -2.8008447
H   -3.3529221   2.7648119  -3.3493826
O   -5.3059600  -1.6688235   0.7205837
H   -5.9478040  -2.3564527   0.8968038
H   -4.5949265  -1.8404333   1.3377001
O   -3.4140110  -1.1431557  -1.1971699
H   -4.2412466  -1.5146386  -0.8913385
H   -3.4929186  -1.1344793  -2.1508730
O   -3.9173419   4.5368483  -0.6220378
H   -4.6844405   4.0007695  -0.8221144
H   -4.2774390   5.3412661  -0.2490857
O   -3.2581112   1.1784440   2.2262145
H   -3.1571477   0.2511699   2.4402713
H   -2.3937858   1.5570242   2.3858075
O   -0.8685435  -1.0721481   0.6795885
H   -0.5478938  -0.2099473   0.9434915
H   -0.9595274  -1.0135889  -0.2712764
O   -3.0012600  -1.5598787   2.2123383
H   -2.2461624  -1.5575535   1.6243982
H   -2.7467556  -2.1427159   2.9274464
O   -6.0424061   1.0962447   0.9256313
H   -5.5094151   1.3947739   1.6622806
H   -5.9105136   0.1486578   0.9025056
O   -5.7820085   2.6258478  -1.3392389
H   -6.6893014   2.8192422  -1.5743334
H   -5.8491435   2.0368323  -0.5879701
O   -3.2384119   1.2268289  -0.3258229
H   -2.4174049   1.6522270  -0.6375433
H   -3.3237203   0.3205927  -0.6774534
H   -3.2945959   1.2358723   0.6483163
46
   Energy =     -881.8819052833  kJ/mol
O   -2.5698679  -1.3233918   1.9946784
H   -2.5197022  -0.5552767   1.4260539
H   -3.4808900  -1.6095781   1.9315334
O   -0.5983828  -1.0907338  -1.4806314
H   -0.9813173  -1.2748900  -2.3381272
H    0.2549585  -0.7045344  -1.6768708
O    1.8606185  -0.0082092  -1.6866974
H    1.9697271   0.7915444  -1.1725567
H    2.3177498   0.1704692  -2.5082546
O   -0.2905636   2.6136531   1.3499190
H   -0.6463592   3.4917151   1.4850774
H   -0.0971747   2.2948400   2.2312874
O   -2.0393898   0.5868805   0.2824914
H   -1.4929712   1.3250894   0.5514254
H   -1.5401314   0.1597749  -0.4133341
O   -0.3193146  -2.5112738   0.9112010
H   -1.1876063  -2.2703481   1.2334983
H   -0.3822528  -2.4196223  -0.0393199
O    3.1037103   0.8332412   4.4410902
H    3.3479399   1.1579619   5.3075541
H    3.3032153  -0.1022732   4.4704457
O    3.6498679  -1.0580338   1.3110130
H    3.8085802  -1.4306564   2.1780851
H    4.0939088  -0.2104784   1.3291466
O   -1.1491145  -1.0259672   4.2668765
H   -1.8183995  -1.0955574   3.5863870
H   -1.6370180  -1.0719201   5.0888800
O    0.5707112   0.8918018   3.3453018
H    1.3577404   0.9514448   3.8864849
H   -0.0300687   0.3481921   3.8546183
O    2.1855274   2.2325017  -0.1093302
H    1.3777221   2.4821289   0.3389867
H    2.8348950   2.1585361   0.5897421
O    4.1994771   1.6336476   1.9431338
H    4.9856987   2.1790364   1.9270767
H    3.9707317   1.5696752   2.8701906
O    3.4370049  -1.8332128   4.0004762
H    2.5835079  -2.2598147   3.9269581
H    3.9782215  -2.4603471   4.4796823
O    0.9699260  -2.8262558   3.5724663
H    0.2059635  -2.3387476   3.8799536
H    0.7132034  -3.1567208   2.7118051
O    1.1937282  -0.4845900   1.2524623
H    2.1431773  -0.7094427   1.2392923
H    0.6391324  -1.2828294   1.1663056
H    0.9609587   0.0242236   2.0519076
46
   Energy =     -881.2740373150  kJ/mol
O   -2.3496946  -3.9834078   3.8748646
H   -2.4294548  -4.4937179   3.0692139
H   -2.4022124  -4.6324419   4.5761832
O    0.3287706  -1.7100113  -1.8352680
H    0.7686677  -1.3080059  -1.0864467
H   -0.5261153  -1.2812649  -1.8698783
O    1.8009222  -2.4280733   2.4342546
H    2.6244748  -2.6569344   2.8646441
H    1.1880691  -2.2772448   3.1536384
O    0.3928912  -4.3627861  -1.6154419
H    0.3893334  -3.4317092  -1.8366532
H    1.0959441  -4.7333819  -2.1485711
O   -3.8927669  -1.6621278   3.6362094
H   -3.5023243  -2.5225665   3.7880350
H   -4.7266251  -1.6909377   4.1049330
O   -1.2941223  -0.1058843   1.0801922
H   -0.3401319  -0.0487237   1.0303297
H   -1.5096215   0.2317801   1.9493263
O    0.0586126  -4.1385182   1.1046807
H    0.8002139  -3.7092830   1.5308682
H    0.3528424  -4.2902816   0.2067676
O   -2.8918648  -5.5402371   1.6288658
H   -2.3993925  -5.6105060   0.8113179
H   -3.8091962  -5.5308790   1.3563466
O   -2.1308535  -5.3693515  -1.2287397
H   -1.2417224  -5.1520748  -1.5081822
H   -2.3856916  -6.1028053  -1.7881629
O    1.3560725  -0.4875576   0.5818066
H    2.0431458   0.1746248   0.5090327
H    1.6835259  -1.1019168   1.2384559
O   -3.4872794  -3.0188982  -0.7524642
H   -3.1160118  -3.7825449  -1.1938885
H   -3.2729728  -2.2828692  -1.3253388
O   -0.1798935  -2.1258358   4.1507563
H   -0.8433124  -2.8106918   4.0689091
H   -0.6765981  -1.3079217   4.1384195
O   -1.9003136   0.1357250   3.7432819
H   -2.7221567  -0.3461979   3.8336998
H   -1.9916999   0.8796727   4.3382959
O   -2.2700199  -0.5120851  -1.5323244
H   -2.1495183  -0.0668909  -0.6937943
H   -2.5866565   0.1708531  -2.1232457
O   -1.9349575  -2.5820188   1.1956429
H   -2.5843444  -2.7830467   0.4955929
H   -1.1549125  -3.1650018   1.1336251
H   -1.6765447  -1.6411886   1.1799249
46
   Energy =     -881.2524424630  kJ/mol
O   -2.2844338  -1.7543107   1.8290097
H   -3.1718646  -2.1096462   1.7836825
H   -2.2870309  -1.0228929   1.2118610
O    0.7353871  -2.7727708  -1.7074802
H    1.5258710  -3.2145463  -2.0170296
H    0.5476855  -3.1809460  -0.8624876
O    0.0260617  -0.1459339  -1.9622560
H   -0.3413769  -0.1240019  -2.8456354
H    0.3745733  -1.0323584  -1.8692918
O   -0.4616528   2.5866453   0.8992656
H    0.2053314   2.6163514   0.2136266
H   -0.7491577   3.4945285   0.9938180
O   -1.9474874   0.2488063   0.0838843
H   -1.6519125   1.1059834   0.3900446
H   -1.3713696   0.0453529  -0.6526930
O    0.0674636  -2.9778694   1.0185248
H    0.4807401  -3.2168721   1.8479412
H   -0.8374308  -2.7716759   1.2519806
O    3.4411874   1.0584710   3.3116939
H    2.4893341   1.1575984   3.3121348
H    3.7169452   1.3937635   2.4588235
O    3.7728707  -1.2206121   0.6271979
H    4.1483784  -0.3462636   0.5254141
H    4.0175728  -1.4851167   1.5137697
O   -0.8716745  -0.9327947   4.0414668
H   -1.5374501  -1.2366191   3.4247945
H   -1.3465335  -0.8018083   4.8619561
O    0.6931247   0.8187086   2.6597133
H    0.1900660   1.5318433   2.2670023
H    0.0696028   0.3720541   3.2320519
O    1.4961963   2.0093489  -1.0153196
H    1.1108720   1.2123247  -1.3788148
H    1.6143678   2.5848458  -1.7707599
O    3.9529315   1.5869904   0.4579263
H    4.6406026   2.1660431   0.1298138
H    3.1911623   1.7870696  -0.0856980
O    3.8247798  -1.6076444   3.3542015
H    4.5000514  -1.9385653   3.9461059
H    3.7868081  -0.6685680   3.5346038
O    1.2382659  -2.8798919   3.4471026
H    2.1124513  -2.4957234   3.5108666
H    0.6721917  -2.2673754   3.9163945
O    1.3080459  -0.7856231   0.7578063
H    2.2681957  -0.9545123   0.7156839
H    0.8037138  -1.6189646   0.8159153
H    1.0857451  -0.1846482   1.4937392
46
   Energy =     -881.2389777403  kJ/mol
O    1.5783769  -2.7317651   0.3333647
H    2.4548883  -3.1053552   0.2438689
H    1.1601824  -3.2609359   1.0122924
O   -2.3006467   1.7456782   0.3494821
H   -2.5366005   2.6714296   0.2932546
H   -1.6551248   1.6199446  -0.3457472
O   -0.0439633  -4.7069580   1.7574796
H    0.3017317  -5.4735916   2.2142279
H   -0.8577503  -4.5006900   2.2168874
O   -3.8891428  -0.5676511   0.8512660
H   -4.1674747  -0.9611097   0.0244813
H   -3.5424513   0.2894956   0.6043737
O   -0.9894222  -4.5726988  -0.9875915
H   -0.4725279  -4.7024586  -0.1927116
H   -0.6974149  -3.7274453  -1.3283692
O   -2.6989733  -3.6262490   2.1454396
H   -3.3416509  -3.1589733   2.6787970
H   -3.2081181  -3.9933616   1.4230469
O   -0.9218666   0.3311196   2.2998004
H   -1.4606879   0.9894107   1.8614219
H   -1.3198659   0.2323676   3.1644945
O    1.3740194   0.1015220   0.5069438
H    0.9709869   0.2744873   1.3575312
H    1.5300987  -0.8426573   0.5029405
O   -0.3401932   0.8552761  -1.3714717
H    0.3785690   0.6524158  -0.7730739
H    0.0720080   1.3409330  -2.0856696
O   -4.3584738  -1.6778600   3.2584871
H   -4.4128145  -1.1735575   2.4469593
H   -5.2605800  -1.7210222   3.5750193
O   -1.4099906  -1.6910812  -1.4303197
H   -2.3330082  -1.6532315  -1.6802338
H   -1.0626308  -0.8305380  -1.6641100
O   -2.1874469  -0.4549900   4.5624976
H   -2.3257201  -0.0329755   5.4102214
H   -3.0441521  -0.8124539   4.3298455
O   -3.5591308  -4.4967283  -0.3381272
H   -2.6666831  -4.6417130  -0.6517635
H   -4.0089607  -5.3251683  -0.5030258
O   -4.1557799  -2.0905989  -1.5178679
H   -4.7830427  -2.0833940  -2.2405994
H   -4.1332110  -3.0026309  -1.2288358
O   -1.1518013  -1.8852622   1.0975679
H   -1.1402448  -1.0204351   1.5493713
H   -1.8150113  -2.4825082   1.4920744
H   -1.2941691  -1.7819436   0.1377543
46
   Energy =     -880.8757874921  kJ/mol
O   -4.0349709   3.1578100   0.0701749
H   -4.5567517   2.5108728   0.5445887
H   -4.4784814   3.9900160   0.2332171
O   -0.4996379   1.8891124  -3.1201560
H   -0.3345735   2.2713104  -3.9818576
H   -1.4368962   2.0180536  -2.9760302
O    0.7507159   2.4383918  -0.7525912
H    1.4410071   3.1012107  -0.7571114
H    0.4842786   2.3631950  -1.6686741
O   -0.9034789   0.8013587   2.8300074
H   -1.1581630   1.5661627   2.3141954
H   -0.6858722   1.1550837   3.6922007
O   -1.5602367   2.1847303   0.5938015
H   -0.8179466   2.5761876   0.1337821
H   -2.2857145   2.7886346   0.4362172
O   -3.1752588   2.1095298  -2.5082673
H   -3.7556640   1.3530070  -2.5898420
H   -3.5258585   2.6020365  -1.7663992
O   -2.2998210  -2.8800411   0.7456642
H   -1.4247192  -2.7050955   0.4000602
H   -2.1912652  -3.6593005   1.2904777
O   -0.7043243  -0.8121663  -2.4243362
H   -0.2358176  -0.0632164  -2.7923398
H   -0.0277265  -1.3249682  -1.9826339
O   -5.2034372   0.9293154   1.2018965
H   -6.0072343   0.8946498   1.7201240
H   -4.5802410   0.3909737   1.6894063
O   -3.3382809  -0.6421804   2.3236887
H   -2.5351379  -0.2261574   2.6363186
H   -3.0361195  -1.3853140   1.8018629
O    1.0694844  -0.0163872   0.9074680
H    0.5185401   0.2309162   1.6498646
H    1.0867030   0.7623854   0.3515292
O    0.2775368  -2.2783723  -0.2976789
H    0.6357173  -1.5467043   0.2045363
H    0.9480422  -2.9589109  -0.2416350
O   -4.5494844  -2.8258184  -0.9877500
H   -3.7460763  -2.9997082  -0.4977001
H   -4.5827808  -3.5183051  -1.6474505
O   -4.6073475  -0.1318162  -1.2686340
H   -5.1030723   0.1437077  -0.4977938
H   -4.7624322  -1.0742102  -1.3294087
O   -2.1932675  -0.0754264  -0.5370103
H   -3.1296682  -0.0858053  -0.8112944
H   -1.6048647  -0.3224574  -1.2752132
H   -1.9441165   0.7890226  -0.1590721
46
   Energy =     -880.8566826847  kJ/mol
O   -0.5573770  -3.6260441   1.0783549
H   -0.9041003  -3.8860433   0.2251054
H   -0.7343584  -4.3747555   1.6475299
O   -1.1166921  -0.7561571  -3.8544754
H   -1.2266700   0.1337308  -3.5200270
H   -0.2934605  -0.7293225  -4.3417339
O    3.2000603  -2.6667936  -1.3662379
H    2.8612308  -2.6238008  -0.4722595
H    3.9566025  -3.2500078  -1.3083031
O    1.5939833  -1.1399145  -4.6717543
H    1.9988528  -1.1649395  -5.5385332
H    2.2405321  -0.7033747  -4.1174448
O   -1.3559984  -1.0183831   1.8024733
H   -2.0882029  -0.7926793   1.2290749
H   -1.1983950  -1.9475126   1.6359476
O    1.1155842   0.8573098  -0.9709975
H    1.3264946   0.8756240  -0.0377062
H    1.9556242   0.7063978  -1.4039059
O    0.8306007  -3.0347635  -2.7482056
H    0.9893375  -2.6132125  -3.5925685
H    1.7019334  -3.1479899  -2.3689822
O   -1.3887535  -4.3036535  -1.4477877
H   -0.6435820  -4.2293986  -2.0436542
H   -2.1100141  -3.8786244  -1.9114521
O   -3.0666175  -2.5116353  -3.0271812
H   -3.7976969  -2.7630167  -3.5912571
H   -2.4731382  -2.0306682  -3.6036397
O    3.1889324  -0.2048823  -2.5161571
H    4.0455351   0.2082986  -2.6227623
H    3.3763992  -1.0376312  -2.0834486
O   -2.6273138  -0.7994867  -0.9295500
H   -3.0722226  -1.3553600  -1.5690124
H   -2.6109653   0.0671412  -1.3351853
O    2.0676632  -2.5048465   0.9981431
H    1.2297139  -2.9665262   1.0214668
H    1.8638256  -1.6219659   1.3060769
O    1.0817678   0.1309304   1.6538967
H    0.1769253  -0.1515321   1.7855259
H    1.3191451   0.5651516   2.4730153
O   -1.4110544   1.5234895  -2.1563252
H   -1.7009336   2.4186268  -2.3311121
H   -0.5525863   1.6251392  -1.7457755
O   -0.1288854  -1.3676359  -1.0331656
H   -1.0919894  -1.2107823  -1.0295193
H    0.1361382  -1.9283322  -1.7865366
H    0.3671848  -0.5273797  -1.0248280
46
   Energy =     -880.7615941908  kJ/mol
O   -3.2853140  -3.9673058   1.6898469
H   -4.0393643  -4.3870157   1.2762009
H   -2.8594998  -3.4862016   0.9805710
O    1.1248602   0.6557700   3.3020919
H    1.4816026  -0.0639466   3.8222785
H    0.2902695   0.8642242   3.7214444
O    0.5261980  -4.5217089   0.1000136
H    0.9188899  -5.1463395  -0.5094787
H    0.0683804  -5.0663904   0.7399952
O    1.4837336   0.0439440   0.7283037
H    1.3545275   0.4009485   1.6067710
H    2.2469917   0.5112229   0.3892775
O   -4.0684063  -1.8127354   3.4871813
H   -3.8060948  -1.1885626   2.8108292
H   -3.9055141  -2.6714450   3.0973927
O   -0.6205660  -2.5953524   5.2220173
H   -1.2079807  -1.9583965   5.6283208
H    0.2564706  -2.2435680   5.3733643
O    1.4784984  -2.5313853   1.7153487
H    1.4212902  -3.2523824   1.0886576
H    1.6233713  -1.7548411   1.1751245
O   -1.7854339  -2.8561783  -0.3298277
H   -1.5183179  -1.9557640  -0.5135514
H   -0.9801589  -3.3667669  -0.4115761
O   -1.0016488  -0.0604911  -0.4358586
H   -0.0837957   0.1069566  -0.2228841
H   -1.1838999   0.5133390  -1.1797368
O    2.0377078  -1.8078955   4.4190790
H    2.1352832  -2.2835131   3.5943862
H    2.8762270  -1.9261194   4.8649039
O   -2.1611711  -0.3002291   2.0335097
H   -1.8844571  -0.0288420   1.1585070
H   -1.9394411   0.4415067   2.5961064
O   -0.9390985  -5.4784942   2.1540711
H   -1.0830911  -6.3633550   2.4889424
H   -1.8152205  -5.0974924   2.0984025
O   -2.7399758  -0.8612534   5.6166782
H   -3.3063512  -1.2711702   4.9631964
H   -3.2838385  -0.8013287   6.4018365
O   -1.5335748   1.1906706   4.2399921
H   -1.9936751   0.6245264   4.8593786
H   -1.7711546   2.0790786   4.5048285
O   -0.8744684  -2.4166501   2.7191312
H    0.0085272  -2.4660223   2.3067396
H   -0.8194944  -2.5191588   3.6879735
H   -1.3338654  -1.5909490   2.4754970
46
   Energy =     -880.5126351965  kJ/mol
O   -5.3489652  -0.0042500   1.2203845
H   -6.1629313  -0.2301829   1.6701232
H   -4.7611007  -0.7362287   1.4060554
O    1.8188724   1.6245592   0.0360206
H    2.7140903   1.9622456   0.0159201
H    1.5489187   1.7146222   0.9497301
O    0.9749660  -0.9352472  -0.5322167
H    1.6569921  -1.6034014  -0.5974972
H    1.4529531  -0.1163016  -0.4029579
O   -3.2322130  -1.9678751  -1.4751438
H   -3.9073640  -1.3045536  -1.6166601
H   -3.5054171  -2.7077564  -2.0171644
O   -3.3114691  -2.0188954   1.2319467
H   -3.4580999  -2.8723068   1.6394266
H   -3.3199137  -2.1972959   0.2917589
O   -0.9619137  -0.5448111   1.3845606
H   -0.3334527  -0.9520929   0.7887338
H   -1.6605680  -1.1924411   1.4757134
O   -4.0703825   2.2432901  -2.9344699
H   -3.1501761   2.1186595  -3.1658539
H   -4.5161299   2.3534170  -3.7741321
O   -0.4628907   2.9076216  -1.0919874
H   -0.5687122   2.6427932  -2.0055075
H    0.4239005   2.6301669  -0.8629211
O   -3.9518685   2.4601375   1.3078319
H   -4.3696709   3.0364410   0.6681706
H   -4.5802210   1.7500539   1.4374690
O   -5.0665318  -0.0911891  -1.6493253
H   -4.7614860   0.7334616  -2.0271474
H   -5.3157450   0.1332096  -0.7530055
O   -0.9425513  -0.7624236  -2.6748655
H   -0.2474284  -0.8433823  -2.0221013
H   -1.6983983  -1.1921712  -2.2750361
O   -1.3782516   1.7542713  -3.4379355
H   -1.0426509   1.8602058  -4.3278801
H   -1.2277924   0.8316575  -3.2330037
O   -5.0223266   3.8192576  -0.8028361
H   -4.6234228   3.4786859  -1.6032972
H   -4.9757670   4.7704296  -0.8974679
O    0.4612597   1.6255467   2.3762105
H    0.6289394   1.9156808   3.2726239
H   -0.0117188   0.7995852   2.4758611
O   -2.0946682   1.3630625   0.0574756
H   -1.4517515   1.9923083  -0.3205370
H   -1.6484345   0.6751698   0.5864980
H   -2.7774768   1.8247215   0.5798060
46
   Energy =     -880.4058409790  kJ/mol
O   -3.2958088   1.2927580   1.6605809
H   -3.4997076   0.5952229   2.2832536
H   -4.1414351   1.6974575   1.4682641
O    0.7994302   0.6889873  -0.7734815
H   -0.1081734   0.4102685  -0.6533862
H    0.9558139   0.5986445  -1.7132865
O    1.1814122   2.9167465   0.7899568
H    1.4256781   3.7222610   0.3346197
H    1.1137811   2.2603754   0.0968087
O   -2.1759876  -1.3336885   5.8571231
H   -2.6851477  -0.9525554   6.5722069
H   -2.6861579  -1.1418382   5.0705032
O   -0.8767830   2.3669097   2.5534082
H   -1.7630804   2.2657194   2.2068701
H   -0.3766475   2.7401869   1.8278878
O   -1.6375500  -0.1853952  -0.1597810
H   -1.6655862  -1.0073654   0.3295351
H   -2.2500912   0.3884922   0.2998904
O    2.2584858  -2.4260552   4.4704320
H    2.7786001  -3.0414553   4.9867798
H    2.9017808  -1.8279188   4.0906221
O    1.6988881  -0.8743643   1.2853862
H    1.6451634  -0.3850641   0.4646852
H    2.5713373  -0.6771269   1.6256522
O   -3.4674191  -0.9792293   3.2971855
H   -4.3219538  -1.4053022   3.3610878
H   -2.9436511  -1.5716269   2.7581277
O    0.3854553  -0.5361884   5.3146173
H    0.9614120  -1.3004205   5.3059951
H   -0.4426668  -0.8637889   5.6649641
O    2.3008908   1.8670476   3.2233737
H    2.0537704   2.3375689   2.4275142
H    1.9147905   2.3784908   3.9341505
O    3.7234182  -0.4384827   3.0701550
H    3.4327876   0.4443931   3.2980046
H    4.6774663  -0.3743916   3.0309663
O    0.5446083  -3.2503631   2.2280032
H    0.9625188  -3.2073034   3.0878567
H    1.0705087  -2.6715856   1.6763724
O   -1.9261243  -2.4465000   1.5762263
H   -1.0827344  -2.7302190   1.9284312
H   -2.2923654  -3.2313177   1.1690656
O   -0.1339587  -0.0296511   2.9218304
H    0.5846951  -0.3047008   2.3217721
H    0.0949093  -0.2069248   3.8536990
H   -0.3694122   0.9076295   2.7867291
46
   Energy =     -880.3053083261  kJ/mol
O    2.2137317   3.2180365   3.2766946
H    2.7795978   2.5250531   2.9369582
H    2.7302656   3.6324765   3.9675517
O    0.2742062  -0.8381250   0.4484512
H    0.7914580  -0.9651141  -0.3466435
H   -0.6081986  -0.6450078   0.1323518
O    4.1102163   0.9549792  -0.6073350
H    3.8787636   1.8600605  -0.8149614
H    5.0402653   0.8896020  -0.8231730
O    1.4052020  -1.0369988   2.9083269
H    1.5219497  -1.8890680   3.3280878
H    0.8880798  -1.2241979   2.1251332
O   -1.2444432   4.2914309   0.2763237
H   -0.3406267   4.5808419   0.3996455
H   -1.4503745   3.8019023   1.0724426
O    0.7657203   1.8440927  -1.8387516
H   -0.1493448   1.9678264  -2.0901420
H    0.9793606   0.9605100  -2.1379015
O    2.9043422   0.9488118   1.8564352
H    3.5221312   0.7505207   1.1529662
H    2.6684700   0.0941282   2.2166178
O    1.6331536   4.8364983   0.9098757
H    1.8621730   5.7460755   1.0997984
H    1.7911516   4.3726292   1.7318936
O    0.0767521   1.2671226   4.0975650
H    0.5370698   0.4505382   3.9048247
H    0.7565151   1.9398272   4.0623220
O    2.0770733  -0.5645887  -1.7934588
H    2.8931669  -0.1712129  -1.4850794
H    2.3516458  -1.1994990  -2.4547834
O   -1.3206738   1.9214869   1.9137906
H   -1.0734590   1.6130316   2.7853360
H   -1.8641414   1.2196684   1.5560964
O    3.0961549   3.3765189  -1.1608089
H    2.7596950   3.9381962  -0.4628372
H    2.3271627   3.1636681  -1.6891998
O   -1.8632032   2.5520550  -1.6813452
H   -2.4480516   2.9258656  -2.3401846
H   -1.7048573   3.2684672  -1.0669094
O   -2.3120942   0.2899684  -0.1058915
H   -2.3382779   1.0147973  -0.7302221
H   -3.1393631  -0.1721189  -0.2398797
O    0.8902473   2.0512296   0.7095168
H    0.0325677   1.9086787   1.1525186
H    1.5935471   1.5108266   1.1163580
H    0.8256752   1.8850774  -0.2498629
46
   Energy =     -880.2297355011  kJ/mol
O   -1.6523753   1.5455337  -0.9787099
H   -0.8401886   1.0422516  -0.9247545
H   -1.5052696   2.1623320  -1.6954881
O    0.1766395  -3.8350984   1.4395617
H    0.5960151  -4.6915039   1.3586599
H   -0.4821921  -3.9542005   2.1233796
O   -4.0606679  -0.0538763  -1.0594569
H   -4.5695271   0.3766313  -0.3727425
H   -3.2564350   0.4611951  -1.1207942
O   -1.9589092  -3.8201399   3.0456177
H   -2.7825989  -3.7896929   2.5593467
H   -2.0430136  -3.1302215   3.7034857
O   -2.9197067   2.6724983   1.2818661
H   -2.3529947   3.0618491   1.9475197
H   -2.3170096   2.3532324   0.6105415
O   -4.1377379  -0.8972447   2.6434191
H   -4.7248314  -0.2146649   2.3189852
H   -4.4897812  -1.7093698   2.2795928
O   -1.1705796  -2.2206015  -0.1965512
H   -1.9571766  -2.5794977  -0.6068072
H   -0.7610833  -2.9706856   0.2341899
O    0.5509091  -0.2300459  -0.8098707
H    0.0577402  -1.0401325  -0.9379153
H    1.1795931  -0.2153044  -1.5312516
O    1.5929215  -1.3464804   1.8277919
H    1.2900493  -2.2458480   1.7042704
H    1.4874301  -0.9376862   0.9689495
O   -4.4333589  -3.3775242   1.5478476
H   -5.1537871  -4.0004051   1.6419428
H   -4.3224475  -3.2799996   0.6023113
O   -0.2286604  -0.0074477   3.2926349
H   -0.5647591  -0.5196053   4.0278787
H    0.5432042  -0.4898826   2.9971135
O   -3.7428754  -2.6830628  -1.0173583
H   -3.9567525  -1.7553153  -1.1142722
H   -4.0561375  -3.0872826  -1.8262615
O   -5.1866716   1.2079515   1.2550220
H   -6.0126394   1.6908602   1.2757063
H   -4.5134564   1.8792301   1.3646470
O   -2.3014180  -1.5107273   4.7100499
H   -2.4954901  -1.5902360   5.6437874
H   -3.1015473  -1.1500352   4.3285455
O   -1.9010707  -0.4146904   1.4982268
H   -1.6239698  -1.1439936   0.9121230
H   -2.7723420  -0.5938326   1.8994500
H   -1.2274032  -0.2324979   2.1802559
46
   Energy =     -880.2103302203  kJ/mol
O   -1.0754871   2.3762902  -0.3947750
H   -0.6153942   3.1212620  -0.7810170
H   -0.3825541   1.8386398  -0.0118557
O   -2.0303541  -3.1552146   2.4594695
H   -2.9671911  -3.1977511   2.2687384
H   -1.8207453  -4.0142923   2.8253941
O   -2.6939362   0.8232374  -2.1117321
H   -3.4697625   1.0096439  -1.5833406
H   -1.9958404   1.3330864  -1.7011623
O   -4.6088261  -2.6632123   1.9372891
H   -4.9525939  -1.8873804   2.3797368
H   -4.8450779  -2.5396982   1.0181696
O   -2.5086378   2.9009917   2.0603599
H   -1.8485328   2.5328574   2.6473775
H   -2.1205247   2.8303356   1.1884498
O   -4.4802194   0.4937388   0.0851351
H   -5.0347858  -0.2565631  -0.1278307
H   -5.0032633   1.0131337   0.6954673
O   -0.9580157  -1.9167241   0.1375825
H   -1.4096873  -2.1176883  -0.6818425
H   -1.2023024  -2.6297337   0.7273219
O    0.7281482   0.7817369   0.8984195
H    0.7143312  -0.1517185   0.6878934
H    0.4735197   0.8236541   1.8199717
O   -0.4782507   1.3642826   3.4878811
H   -0.9789601   0.6752643   3.9242238
H    0.0751462   1.7316742   4.1768126
O   -5.0867566  -2.0121247  -0.7941845
H   -5.7953579  -2.3942030  -1.3116317
H   -4.3144371  -2.0844220  -1.3546726
O   -2.3740240  -0.6684491   3.6941166
H   -2.2101331  -1.6064111   3.5981051
H   -3.3008982  -0.6092152   3.9248696
O   -2.6298703  -1.8278603  -2.0659960
H   -2.5694608  -0.8842228  -2.2134758
H   -2.4314124  -2.2169801  -2.9174956
O   -5.0345469   2.0574933   2.2468128
H   -4.1584279   2.4425295   2.2430844
H   -5.6232076   2.8017833   2.3707573
O   -5.0936136  -0.3239440   3.6215487
H   -5.1880855   0.5641640   3.2777602
H   -5.7308196  -0.3745749   4.3337679
O   -2.2383517  -0.0344870   1.2098184
H   -2.3191938  -0.2262488   2.1631691
H   -1.7326727  -0.7307871   0.7497745
H   -3.1136713   0.0978479   0.7993446
46
   Energy =     -880.1857950981  kJ/mol
O    0.2378823  -3.5540399   0.2074173
H    0.1454413  -3.2580070   1.1127739
H    0.9698112  -4.1701745   0.2299897
O   -2.1301395   1.8554319  -0.7999412
H   -2.2011220   2.7466599  -1.1412992
H   -1.8844078   1.3266918  -1.5588227
O   -0.0340466  -2.7913670   2.8397300
H   -0.9355807  -2.9736325   3.1040536
H    0.1192343  -1.8882057   3.1165979
O   -3.8556541   0.5562208   1.1135646
H   -4.5496679   0.0446310   0.6982672
H   -3.5004906   1.0961937   0.4077747
O   -2.2879969  -4.3310464  -0.7624222
H   -1.4080307  -4.1920088  -0.4128807
H   -2.2501931  -5.1958465  -1.1705188
O   -2.8560497  -2.3841119   2.8440173
H   -3.2749641  -1.6853806   3.3461494
H   -3.5831841  -2.9119412   2.5145889
O   -0.3810446   0.5717372   0.9072057
H   -0.8661222   1.3223734   0.5650124
H   -0.3040700   0.7433402   1.8455439
O    0.7032777  -1.0760746  -1.2237445
H    0.6115450  -1.9476047  -0.8392037
H    0.7635555  -0.4871757  -0.4718031
O   -1.3406104  -0.1113630  -2.6362915
H   -1.1224107   0.0504017  -3.5539365
H   -0.5361203  -0.4646672  -2.2570514
O   -3.2442789   0.2049750   3.7375686
H   -3.5576991   0.5338568   2.8952766
H   -3.7856632   0.6535883   4.3867993
O   -3.1170753  -1.8360849  -1.4908635
H   -2.8388792  -2.7441001  -1.6090440
H   -2.6041418  -1.3427747  -2.1307036
O   -0.4466906   0.1302176   3.5965850
H   -1.3683792   0.2188603   3.8384195
H    0.0318070   0.5206493   4.3276489
O   -4.4672041  -3.7767352   1.2269162
H   -3.8441608  -4.1266201   0.5903247
H   -4.9738302  -3.1298771   0.7362475
O   -5.4685810  -1.4261982  -0.1886729
H   -4.9080946  -1.5280723  -0.9576513
H   -6.3524257  -1.3408511  -0.5455844
O   -1.7960594  -1.5380310   0.7118494
H   -2.2703037  -1.7766310   1.5305973
H   -2.3951317  -1.5405373  -0.0584049
H   -1.3399916  -0.6802472   0.8034713
46
   Energy =     -879.9231107267  kJ/mol
O    4.3347711   2.3375371   3.8864361
H    4.5126982   2.5807067   2.9781070
H    3.8943839   3.1018431   4.2575786
O    3.5869238  -1.4415755  -0.5101530
H    4.1029054  -1.2917119   0.2817784
H    2.7018759  -1.6157945  -0.1904824
O    4.5330334   2.7798105  -1.5633994
H    5.2789041   3.1459429  -2.0382418
H    4.3688718   1.9375680  -1.9871090
O    5.2447823  -0.6501385   1.6825024
H    4.8707371  -0.6900687   2.5624723
H    6.0954689  -1.0809576   1.7636099
O    0.7270278   3.5306033   0.7088210
H    0.9754649   3.8701285  -0.1507445
H   -0.1751818   3.2316262   0.5970991
O    0.9812228   1.2517281  -2.5897612
H    1.1140812   2.1818322  -2.4078099
H    1.8647327   0.8857390  -2.6260025
O    4.6001432   1.9577105   1.0935874
H    4.8150846   2.3092624   0.2298381
H    5.0496198   1.1135191   1.1276880
O   -1.6674631   2.3105868   0.2647774
H   -2.3284612   2.1883939   0.9459541
H   -1.4610319   1.4241633  -0.0310112
O    3.7919074  -0.3162057   3.9905313
H    3.9466973   0.6148400   4.1487882
H    3.9488585  -0.7329131   4.8376279
O    3.6747283   0.3712355  -2.4528261
H    4.0153733  -0.1010954  -3.2122441
H    3.6772948  -0.2752600  -1.7472141
O    1.2935132  -0.1734186   2.6814865
H    1.1353445  -0.9542594   2.1512776
H    2.0360868  -0.4075880   3.2379039
O    1.9171122   3.8887322  -1.8419022
H    1.8477196   4.6433246  -2.4263902
H    2.8558538   3.7095428  -1.7918352
O   -0.6370254  -0.0532558  -0.9284032
H   -1.3008973  -0.4286653  -1.5064975
H   -0.0445118   0.4153428  -1.5159357
O    0.9348724  -1.8269911   0.4745478
H    0.3363648  -1.2871801  -0.0414405
H    0.5848819  -2.7143337   0.3972109
O    2.0830971   1.4534192   0.9222004
H    1.5517586   2.2707351   0.8790748
H    3.0342286   1.6531064   1.0097188
H    1.7761069   0.8684762   1.6403817
46
   Energy =     -879.4306010526  kJ/mol
O    0.8570673   1.4456940   0.5586257
H    0.9480198   0.5233106   0.3203239
H    1.6832035   1.6648842   0.9890973
O   -2.9313163   1.4470623  -4.1971229
H   -3.3666667   1.7242217  -5.0030410
H   -1.9992919   1.4510672  -4.4142999
O   -1.5348455   1.4877429   2.0648442
H   -0.6904300   1.5547385   1.6195070
H   -1.3561805   1.7699191   2.9616757
O   -3.8345068  -0.5140329  -2.2842004
H   -3.6315746   0.0109213  -3.0582114
H   -3.4778619  -1.3799438  -2.4813146
O    1.1315877  -1.1804870  -0.2471954
H    1.0576592  -1.2023236  -1.2010869
H    0.5073343  -1.8389979   0.0569797
O   -2.6304855  -0.7820796   0.9346965
H   -3.5723037  -0.6359099   0.8483005
H   -2.3517921  -0.1601666   1.6065637
O   -2.4091154   2.6239435  -1.7469899
H   -2.9263174   2.5026712  -2.5430090
H   -3.0548600   2.8228265  -1.0692653
O    0.4169638   2.7703141  -2.0750579
H    0.7163105   2.3668400  -1.2605326
H   -0.4457787   3.1263755  -1.8635233
O   -0.1354063   1.3080756  -4.2691849
H    0.1768706   1.8576403  -3.5506356
H    0.4310453   1.5330605  -5.0069963
O   -5.0642755   0.0764227   0.0806215
H   -4.9011256  -0.1220876  -0.8412391
H   -5.9799592  -0.1645665   0.2195421
O   -0.2735100  -0.9657525  -2.7709687
H   -0.1775507  -0.4058412  -3.5411261
H   -0.8448053  -1.6766917  -3.0608624
O   -3.7971555   2.6606351   0.5308449
H   -3.1081095   2.4289320   1.1532439
H   -4.3736367   1.8968979   0.5158086
O   -1.2035658  -2.9692280   0.1279063
H   -1.7895625  -2.4093701   0.6368447
H   -1.1162507  -3.7648587   0.6525007
O   -2.2070534  -2.8963846  -2.4924973
H   -2.4092553  -3.7368955  -2.9029934
H   -1.9215584  -3.1239186  -1.6078662
O   -1.3863503   0.4518199  -0.9645748
H   -1.9663816  -0.0576933  -0.3677954
H   -1.0380642  -0.1081468  -1.6838241
H   -1.8437558   1.2382659  -1.3173760
46
   Energy =     -879.4242575998  kJ/mol
O   -3.2484747   2.0788308   3.0861270
H   -3.7253210   2.3649623   3.8649708
H   -3.1003951   2.8818041   2.5869702
O    1.2394151   2.7281309  -0.8894535
H    1.9499491   3.3211876  -1.1329212
H    0.9852778   3.0065440  -0.0098219
O    1.3585579  -0.0944986  -1.2903475
H    1.1398249  -0.4888658  -0.4462613
H    1.4996846   0.8312954  -1.0932687
O   -2.6304691  -2.0397910   0.7867141
H   -2.9490232  -2.9073987   1.0349709
H   -3.3121413  -1.4389350   1.0869577
O   -0.5440800   1.1428765   3.3185514
H   -0.2035226   1.1967459   4.2112832
H   -1.4653975   1.3892987   3.3979330
O   -0.1386364  -0.6899513   1.1873179
H   -0.0605239  -0.3855151   2.0912362
H   -0.7704025  -1.4075430   1.2295665
O   -5.0188549   1.0100036  -1.4246959
H   -5.8244039   0.8963385  -1.9287022
H   -4.4042127   0.3863321  -1.8108307
O   -1.2030232   2.1415726  -1.9774594
H   -0.3346608   2.5078344  -1.8111757
H   -1.0535687   1.4555333  -2.6277399
O   -2.6049238   4.0765060   1.3569783
H   -2.8023378   5.0032605   1.4911616
H   -2.9785513   3.8732750   0.4996856
O   -4.0583145   0.3950852   1.0267407
H   -4.2052885   0.9779134   1.7714293
H   -4.7017255   0.6720092   0.3746773
O   -0.5291402  -0.2204994  -3.2040306
H   -0.2325463  -0.5125811  -4.0657566
H    0.2331990  -0.3339226  -2.6367340
O   -2.8786032  -0.6389447  -1.7575333
H   -2.1362472  -0.7028097  -2.3580997
H   -2.7625242  -1.3722877  -1.1537245
O   -3.5415362   3.4730432  -1.0930375
H   -2.7988228   3.2375638  -1.6487150
H   -4.1839648   2.7801585  -1.2448519
O    0.1960778   3.3585083   1.5141861
H   -0.6987194   3.6793145   1.4034046
H    0.1178413   2.6418859   2.1436166
O   -1.6949966   1.1581646   0.3220533
H   -1.5551680   1.4144960  -0.6090362
H   -2.6134622   0.8664338   0.4753491
H   -1.0551602   0.4767096   0.6020787
46
   Energy =     -879.1777783060  kJ/mol
O   -2.5733620   0.9447406   3.0749076
H   -3.5259584   0.9506254   3.1664316
H   -2.4019712   1.4995936   2.3142404
O    1.1726950  -0.7719000   1.5911090
H    1.0840107   0.1305641   1.2852579
H    0.5308733  -0.8503002   2.2966369
O    0.8358061  -2.8571647  -0.0071314
H    1.1198713  -2.1024401   0.5081831
H    1.4967550  -3.5275670   0.1647950
O   -4.0024580  -3.1920601  -0.4546055
H   -3.3374079  -3.3293057   0.2197261
H   -4.5066124  -4.0054489  -0.4634534
O   -1.0068573  -1.2729439   3.3459677
H   -0.8670603  -1.4499774   4.2760038
H   -1.5837078  -0.5094821   3.3311080
O   -1.6859201  -2.7381182   1.1134964
H   -1.5061369  -2.5177302   2.0272570
H   -0.8351775  -2.9916026   0.7559578
O   -4.2942176   0.4617643  -2.8787935
H   -4.8340639   0.5430244  -3.6648050
H   -3.7028834  -0.2664824  -3.0680867
O   -0.5872565   0.4684552  -1.5827514
H    0.1310243   0.8536192  -1.0811812
H   -0.1833540  -0.2525719  -2.0652802
O   -1.8348585   2.7222203   0.9680346
H   -2.0002902   3.6250913   1.2387882
H   -2.2435220   2.6516594   0.1055576
O   -4.7062966  -0.3674821  -0.2890840
H   -4.8601854  -1.3100382  -0.3503823
H   -4.8140710  -0.0480239  -1.1847304
O    0.2074590  -1.9887540  -2.5596020
H    0.5605588  -2.4022088  -1.7720571
H    0.8148439  -2.2397446  -3.2552589
O   -2.6519713  -1.7015745  -2.4962713
H   -1.7734096  -2.0231229  -2.6977340
H   -3.0611758  -2.4134837  -2.0047550
O   -2.5911905   2.4328514  -1.6073976
H   -1.8643281   1.9185763  -1.9581730
H   -3.3726212   2.0394743  -1.9953045
O    0.7128569   1.7907959   0.4299657
H   -0.0777882   2.2511872   0.7106281
H    1.3958173   2.4611527   0.4361385
O   -2.2210186  -0.3918431   0.2157709
H   -1.9867944  -1.2784769   0.5492453
H   -1.6652213  -0.1414234  -0.5461773
H   -3.1700892  -0.3349776  -0.0038125
46
   Energy =     -879.1668545209  kJ/mol
O    4.0796374   1.8206200   1.1768575
H    4.0388532   2.2397473   0.3174856
H    4.6693131   2.3756943   1.6867854
O   -0.9229651  -0.7302272   0.0491181
H   -0.1957026  -0.9730958   0.6217920
H   -0.6330278  -0.9829022  -0.8272055
O    2.3710936  -1.0749317  -3.2509585
H    2.6522350  -0.1720656  -3.3980760
H    2.8404779  -1.5831610  -3.9121942
O    3.6735387  -0.8337313   1.5908135
H    3.9931390   0.0599798   1.4683907
H    4.4176839  -1.3056277   1.9641940
O    3.6103066   3.2291187  -1.2449197
H    4.1799402   3.9555625  -1.4972056
H    2.8032672   3.6490163  -0.9478933
O    0.0771758   1.8247027  -2.6224301
H   -0.4024981   1.0220196  -2.8260572
H   -0.5967300   2.4407718  -2.3357928
O    2.0274142  -1.2389466  -0.5489100
H    2.3875761  -1.4122507  -1.4184503
H    2.7723544  -1.3384752   0.0435504
O   -1.3706641   3.5832351  -1.1143494
H   -1.8053825   3.0058580  -0.4870482
H   -2.0335583   4.2358527  -1.3390998
O    1.0055549  -0.5673889   2.4199893
H    0.7359125  -1.0254141   3.2158267
H    1.9363906  -0.7705679   2.3299098
O   -0.3643506  -0.8816837  -2.8100357
H    0.5161317  -1.1093656  -3.1079670
H   -0.9449700  -1.4340977  -3.3330761
O    0.4976917   2.0643666   1.6213014
H   -0.4518783   1.9837301   1.5337465
H    0.7480763   1.3404948   2.1950335
O    2.8127900   1.5633123  -3.4872327
H    1.9293804   1.9239883  -3.5603880
H    3.2177721   2.0624158  -2.7781936
O    1.3289109   4.2881127  -0.1084779
H    0.4508667   4.2503800  -0.4872467
H    1.2362439   3.8818456   0.7530388
O   -2.0532866   1.6095076   0.6994355
H   -1.8061318   0.7347334   0.4002102
H   -2.8879849   1.4820897   1.1498738
O    1.4984366   1.2358163  -0.5840571
H    1.6851514   0.2785227  -0.5538568
H    0.9395464   1.4639943  -1.3507136
H    1.0989629   1.5456048   0.2505910
46
   Energy =     -878.9734382184  kJ/mol
O   -0.0603567   1.7692475   2.1113380
H    0.2786758   1.1086930   2.7151394
H    0.7180392   2.1247162   1.6828603
O    0.0401952  -0.3510053  -2.8539400
H    0.2411274  -0.5352107  -3.7712981
H   -0.3727725  -1.1525044  -2.5331468
O   -4.8850945   1.1948398   0.8741746
H   -4.8411884   2.0006316   1.3885898
H   -4.3869448   0.5568204   1.3846934
O   -1.2229238  -2.4792605  -1.8426680
H   -0.9022955  -2.8299241  -1.0119552
H   -2.1601684  -2.3469894  -1.7015008
O    0.6545679  -0.6959708   3.3066196
H    1.2130224  -0.9819677   2.5839954
H    1.2189416  -0.7406123   4.0782028
O   -3.1318564  -0.9768460   1.3458985
H   -2.7347662  -1.5649442   1.9880132
H   -3.4545976  -1.5569540   0.6565770
O   -1.7181666   1.5149394  -1.7869846
H   -2.6334327   1.3259691  -1.9929689
H   -1.2181874   0.9821399  -2.4050433
O    2.1591704   2.3857288   0.6549317
H    2.3459779   3.2397672   0.2656083
H    2.1794249   1.7762242  -0.0825947
O    2.1440418   0.1720078  -1.1019533
H    1.4652589   0.0183567  -1.7588371
H    2.9650329  -0.0135915  -1.5573409
O   -3.9387834  -1.9375526  -1.1008631
H   -4.2495712  -1.1065638  -1.4596385
H   -4.6274905  -2.5653950  -1.3184585
O    1.8845708  -1.5872973   1.1396176
H    1.9717723  -0.9829459   0.4027278
H    1.3163527  -2.2843308   0.8123200
O   -4.4292274   0.6926613  -1.7478811
H   -4.6935061   1.0260216  -0.8906303
H   -5.1011262   1.0150813  -2.3482549
O   -1.4076586  -2.4562277   2.9501534
H   -0.7181657  -1.8545170   3.2301445
H   -1.6471953  -2.9330304   3.7445920
O   -0.1958949  -3.4934795   0.6326425
H   -0.0066160  -4.4315607   0.6379586
H   -0.6504375  -3.3357290   1.4599013
O   -1.1522289   0.3539519   0.3784453
H   -1.3986677   0.8472797  -0.4265896
H   -0.7570099   0.9432524   1.0483053
H   -1.9144847  -0.1349905   0.7418831
46
   Energy =     -878.7761430872  kJ/mol
O   -3.3528775   1.8284308   2.1896557
H   -2.6992931   2.4417914   1.8542939
H   -4.0599647   1.8552295   1.5453260
O    0.5530060  -0.4223419   2.2355517
H   -0.3253400  -0.3947643   2.6144964
H    0.7711373   0.4943702   2.0684921
O    0.6878024  -2.3080216   0.3621062
H    0.8233810  -1.6527952   1.0463197
H    1.1929393  -3.0669431   0.6531839
O   -3.8100538  -1.4699003  -1.6309753
H   -3.3981629  -1.8831888  -0.8724308
H   -4.4483833  -2.1135400  -1.9377564
O   -2.2188851  -0.5549762   2.9294603
H   -2.5145189  -0.7713259   3.8135671
H   -2.6587109   0.2698901   2.7245211
O   -2.0242977  -1.8504702   0.5087524
H   -2.1829007  -1.7329892   1.4451789
H   -1.1641580  -2.2673401   0.4615247
O   -2.7253528   2.3103267  -3.3431184
H   -3.0050703   2.5872822  -4.2154170
H   -2.2379857   1.5005262  -3.4932774
O    0.4831156   1.3861532  -1.1256733
H    1.0210410   1.5762167  -0.3573222
H    0.9185113   0.6447705  -1.5459511
O   -1.3282697   3.6118146   1.2007356
H   -1.4520453   4.4891712   1.5623656
H   -1.3609451   3.7363580   0.2524358
O   -3.9417083   1.3815794  -1.0502498
H   -4.2560769   0.5192354  -1.3211491
H   -3.7470124   1.8345449  -1.8704735
O    1.0230208  -1.1182411  -2.1373405
H    1.0321986  -1.6501902  -1.3418550
H    1.7372443  -1.4691872  -2.6689164
O   -1.6187711  -0.1593346  -2.9129711
H   -0.7943535  -0.6447899  -2.8901671
H   -2.2858350  -0.8087544  -2.6913159
O   -1.0720637   3.7232805  -1.4767495
H   -1.7313534   3.5043927  -2.1349869
H   -0.3570310   3.1084208  -1.6396209
O    1.0749321   2.2490068   1.4089580
H    1.7880643   2.7621982   1.7883367
H    0.3090089   2.8193052   1.4719871
O   -1.7218200   0.6514276  -0.0347924
H   -1.7799787  -0.3056899   0.1461199
H   -0.9406392   0.8623062  -0.5802028
H   -2.5416095   0.9850098  -0.4457104
46
   Energy =     -878.6817295155  kJ/mol
O   -1.2639195   0.9872923  -3.6949332
H   -1.1992688   0.8763205  -4.6432774
H   -0.6834326   1.7225487  -3.4992696
O   -3.2497540  -0.7607372   2.2276563
H   -3.7377325  -1.3911936   2.7570456
H   -3.7922285   0.0276450   2.2327647
O    1.2194467  -0.9477700  -0.1208978
H    0.7160206  -1.1879589  -0.8985370
H    1.9634767  -1.5496589  -0.1213822
O    0.0464969   2.6795753   2.1619266
H    0.4755700   3.0094022   2.9512058
H   -0.0920206   1.7486620   2.3353178
O   -3.6434076   2.3157326  -2.7918361
H   -2.9175408   1.8125016  -3.1602478
H   -3.2374825   3.1185440  -2.4653855
O   -2.7078036  -0.6388842  -0.5067866
H   -2.8514378  -0.9109039   0.3994285
H   -3.5720624  -0.3679615  -0.8158315
O    1.0840059   1.7458432  -0.4176507
H    1.1622636   2.1334843   0.4538201
H    1.3878053   0.8450253  -0.3077227
O    0.1839842   3.1306087  -2.8627945
H   -0.4331352   3.7118994  -2.4188170
H    0.7997657   2.8672183  -2.1792084
O   -2.1330806   4.5161625  -1.6234542
H   -2.2845876   4.4979488  -0.6786975
H   -2.2980908   5.4245238  -1.8754514
O   -0.5629667   0.0965338   1.7936289
H   -1.2627273  -0.4400831   2.1654199
H    0.0137039  -0.5300797   1.3569850
O   -2.3853293   3.3579243   0.9820420
H   -1.6937154   3.2994526   1.6409066
H   -3.1430841   2.9412537   1.3919745
O   -0.4767235  -1.3077506  -2.1549888
H   -1.3304704  -1.3994458  -1.7324257
H   -0.5926313  -0.5895032  -2.7767100
O   -4.9615698   0.8661465  -1.0287661
H   -5.8122897   0.6201318  -1.3915383
H   -4.5764432   1.4417067  -1.6892653
O   -4.5578160   1.6767605   1.5590539
H   -5.3407051   2.0173988   1.9913749
H   -4.8438322   1.4760472   0.6681217
O   -1.4657813   1.6213446  -0.6513689
H   -1.8547949   2.2866151  -0.0528130
H   -0.4930420   1.6027195  -0.5764218
H   -1.8502132   0.7378171  -0.4971712
46
   Energy =     -878.3625827096  kJ/mol
O    4.3779675   1.2128764   0.8097319
H    4.1723650   0.3984575   0.3511465
H    5.3297886   1.1990796   0.9082084
O   -1.1245343  -0.7483492  -0.9343578
H   -1.7781334  -0.1077403  -0.6545728
H   -1.1840523  -0.7503560  -1.8895043
O    2.3604076  -1.2086195  -3.0340318
H    2.8401212  -1.7934394  -3.6203012
H    1.4459397  -1.2977535  -3.3017159
O    1.8811484  -1.4745925   1.9285791
H    1.8662788  -2.2528035   2.4853716
H    2.1307933  -0.7628586   2.5176153
O    3.4191035   3.3616557  -0.7994374
H    3.8203533   2.7304052  -0.2024679
H    3.1881272   2.8473123  -1.5727109
O   -0.1301769   2.0317035  -3.8541580
H   -0.5522096   2.5037051  -3.1365550
H   -0.2599994   2.5920208  -4.6190383
O    3.6337345  -1.1379416  -0.2499686
H    3.1795828  -1.2495392  -1.0849199
H    2.9985942  -1.4195831   0.4081546
O   -0.9549836   3.2237201  -1.6324540
H   -1.4534860   2.7526645  -0.9650311
H   -0.2723069   3.6822287  -1.1429912
O    2.6479262   1.0815776   2.9397291
H    3.0049165   1.3193722   3.7952190
H    3.3809248   1.1926707   2.3345658
O   -0.4250465  -0.7000083  -3.6389720
H   -0.4392311   0.2228452  -3.8919373
H   -0.9228838  -1.1444872  -4.3248640
O    0.4952926   2.0877601   1.5156724
H    0.7476655   2.9607943   1.2157217
H    1.1327944   1.8744815   2.1968147
O    2.1363595   1.4577300  -2.4462103
H    1.4779064   1.7598853  -3.0715047
H    2.4928994   0.6613411  -2.8392693
O    1.0907136   4.2671935   0.0746998
H    1.1089520   5.1959023   0.3049574
H    1.9762531   4.0795612  -0.2358887
O   -2.0733022   1.5974857   0.4514921
H   -1.4143555   1.7183917   1.1348824
H   -2.9059161   1.7821934   0.8856445
O    1.0204033   0.4416496  -0.3557996
H    1.3844361   0.8825085  -1.1465645
H    0.8470826   1.0826349   0.3592413
H    0.2197174  -0.0719606  -0.5732675
46
   Energy =     -878.3388918427  kJ/mol
O   -1.2192735  -0.5839655   3.0957898
H   -1.4220119  -1.5133831   2.9912367
H   -1.5908246  -0.3515635   3.9465485
O   -0.2439304  -5.6340591  -0.7100859
H    0.1759503  -5.1369179  -1.4117996
H   -0.2107609  -6.5431965  -1.0071046
O    1.2962906  -0.3726375   1.9941083
H    1.2728255   0.4458205   1.4987023
H    0.5580257  -0.3078569   2.5995996
O    0.9776461  -4.0489349  -2.3985273
H    1.7537512  -3.6314184  -2.0254426
H    0.4811752  -3.3288971  -2.7870031
O   -1.7843290   0.7344491   0.6326909
H   -2.0635779  -0.0009686   0.0876843
H   -1.7691502   0.3817239   1.5221884
O    1.6386734  -0.0002078  -2.0560063
H    2.2068818   0.5324113  -2.6121604
H    1.3263203   0.6044463  -1.3831911
O    0.8490430  -4.4149211   1.4210926
H    0.6859108  -5.0809949   0.7535712
H    1.7944647  -4.4469690   1.5660135
O   -1.5343272  -3.2299860   2.5347319
H   -0.7487502  -3.7761213   2.5560948
H   -2.0523503  -3.5829658   1.8116078
O   -2.5361424  -4.2804559   0.0239714
H   -3.3596111  -4.7555764  -0.0856235
H   -1.8655963  -4.8870250  -0.2895461
O    3.0358150  -2.4961301  -1.3254081
H    3.2179781  -2.5483316  -0.3873555
H    2.6686604  -1.6212161  -1.4502055
O   -1.7538704  -1.7659514  -0.7522011
H   -1.5165177  -1.7410675  -1.6789674
H   -2.2334821  -2.5876825  -0.6493323
O    3.2645249  -2.6261821   1.6539099
H    4.1521013  -2.6964609   2.0047949
H    2.9213883  -1.8157435   2.0298059
O    0.6869430   1.5213449   0.0712802
H    0.7877039   2.4729942   0.0633951
H   -0.2521103   1.3804723   0.1903816
O   -0.3783667  -1.5799856  -3.1097878
H    0.2967117  -0.9378204  -2.8912833
H   -0.6628889  -1.3385916  -3.9910524
O    0.5221063  -2.1213570   0.3331194
H    0.6249040  -3.0114468   0.7195885
H   -0.3831024  -1.9837443  -0.0042907
H    0.7719936  -1.4267512   0.9712923
46
   Energy =     -878.1936269580  kJ/mol
O    1.5892348  -0.7303119   2.1422108
H    1.0796772  -0.0753332   2.6188712
H    1.6090479  -1.4893742   2.7246909
O   -1.8352447  -5.3863036   0.7407375
H   -2.3711906  -4.9028754   0.1123186
H   -2.1188016  -6.2956571   0.6484175
O    2.1744901  -0.4421618  -0.7361893
H    1.4605286   0.1891183  -0.6490360
H    2.5721872  -0.4761953   0.1335981
O   -2.9994364  -3.8197216  -1.0240089
H   -2.3643306  -3.4486457  -1.6362136
H   -3.5060917  -3.0674784  -0.7185882
O   -0.7904794   0.8421494   2.5804454
H   -1.4743827   0.1728643   2.5940462
H   -1.0905049   1.5044557   3.2026884
O   -2.2309876  -0.1100109  -1.5395524
H   -1.5538429   0.4040371  -1.1001426
H   -1.7505846  -0.8040954  -1.9904526
O    0.5909014  -4.2429842   0.3494453
H   -0.1541753  -4.8404905   0.2886327
H    0.9471786  -4.2126091  -0.5382457
O    1.1400605  -3.2721527   3.1091108
H    0.2257258  -3.4965755   3.2808012
H    1.4016156  -3.8579074   2.3989478
O   -1.7414000  -3.9384985   3.0850372
H   -1.8574569  -4.5739083   2.3788953
H   -2.1307849  -4.3582211   3.8518903
O   -1.1151081  -2.4530345  -2.6891666
H   -0.1793467  -2.5856550  -2.5387881
H   -1.2198136  -2.5350357  -3.6368817
O   -2.2772137  -1.4838778   1.9805081
H   -3.0538666  -1.4701564   1.4215150
H   -2.3519180  -2.2997829   2.4750477
O    1.5230430  -2.8234872  -1.9319721
H    2.2052229  -3.0226283  -2.5729282
H    1.7991578  -1.9968289  -1.5366898
O   -0.1267909   1.2879914  -0.1448548
H   -0.3557917   1.3239470   0.7836478
H   -0.0404035   2.2045135  -0.4063421
O   -4.0268913  -1.3570860  -0.0515567
H   -4.9269532  -1.0385711  -0.1170413
H   -3.5243602  -0.7750672  -0.6212653
O   -0.1444129  -1.8248107   0.6265250
H    0.0910420  -2.7677035   0.5387762
H   -1.0068689  -1.7145083   1.0694568
H    0.5566982  -1.3256349   1.0863646
46
   Energy =     -877.8759612945  kJ/mol
O   -3.1029701  -1.7231398  -1.3740574
H   -4.0383346  -1.6093925  -1.5414074
H   -2.8878042  -2.5643867  -1.7763739
O    1.5401023  -5.8942729  -1.7531333
H    2.1812629  -5.3220243  -1.3320681
H    2.0099652  -6.7152802  -1.8981409
O   -1.5579868  -2.0084038   0.8548658
H   -2.2865185  -1.9182708   0.2408879
H   -1.3245538  -1.1090131   1.0838998
O    3.3485147  -4.3443716  -0.5647789
H    3.5309602  -3.5086857  -0.9939571
H    3.1590615  -4.1111513   0.3438283
O   -0.9040604   0.0626184  -1.7232430
H   -1.7392948  -0.4045094  -1.7283844
H   -0.3774093  -0.3801662  -2.3883983
O    2.3312578  -1.1607049   0.6940758
H    2.5531280  -1.6442343   1.4895783
H    1.7387667  -0.4700800   0.9904587
O   -0.7210386  -5.7768446  -0.1513505
H    0.0763324  -5.9682438  -0.6447236
H   -1.0983910  -6.6358097   0.0374228
O   -1.9809947  -4.0629531  -2.0802907
H   -1.7218597  -4.6794599  -1.3957327
H   -1.3988886  -4.2603125  -2.8138118
O    0.2816925  -4.5330596  -3.7945869
H    0.3378521  -4.9316648  -4.6628100
H    0.8037810  -5.1059862  -3.2333116
O    2.5609635  -3.4834516   2.0702464
H    1.6634420  -3.7853259   2.2087316
H    3.0444094  -3.8126826   2.8277016
O    0.7804546  -1.9845274  -2.9118376
H    1.7267685  -1.8437276  -2.9345689
H    0.6441871  -2.7820265  -3.4229908
O   -0.0467716  -4.2347361   2.1594164
H   -0.7261501  -3.5617579   2.1220465
H   -0.2590363  -4.8301203   1.4408675
O    0.0018714   0.3714156   0.8157452
H   -0.2459291   0.4438641  -0.1057738
H   -0.1238076   1.2523198   1.1679722
O    3.4575665  -1.7041253  -1.8192292
H    3.3295468  -1.1994287  -1.0162700
H    4.2706786  -1.3622310  -2.1904546
O    0.5684032  -2.6274616  -0.4290654
H    0.5516863  -2.3949747  -1.3766180
H    1.3022051  -2.1798927   0.0328895
H   -0.2880765  -2.4368564  -0.0021018
46
   Energy =     -877.6795253827  kJ/mol
O   -1.1045769  -0.2808215   3.4102550
H   -1.4411571   0.1254014   4.2087210
H   -1.7564660  -0.9444302   3.1854987
O   -1.6697642  -4.0462075  -1.2566446
H   -2.2389516  -4.5859086  -1.8049144
H   -0.8444733  -4.0010713  -1.7390438
O    1.1574346  -1.7408317   2.9540624
H    0.4267850  -1.2654123   3.3490038
H    1.8371748  -1.0782281   2.8325682
O    0.6723662  -3.6156196  -2.4659005
H    1.4417689  -3.7776731  -1.9203646
H    0.7582132  -2.7016626  -2.7363893
O    0.1012699   0.7641701   1.0715991
H   -0.4318411   1.0589007   0.3335085
H   -0.5227343   0.6513489   1.7883566
O    2.5608446  -1.1739414  -0.7983547
H    2.9441235  -0.6172748  -0.1208071
H    3.0790094  -1.9780175  -0.7697510
O   -1.1456126  -4.5857800   1.4404624
H   -1.3534181  -4.5497512   0.5069903
H   -1.5136866  -5.4181723   1.7362592
O   -2.6146930  -2.2109361   2.3618523
H   -2.7055509  -1.8859916   1.4663038
H   -2.1731849  -3.0547258   2.2672969
O   -1.8502798  -1.5241338  -0.2740190
H   -2.0028835  -2.2730505  -0.8499418
H   -1.8565461  -0.7665809  -0.8587630
O    2.8974057  -3.8680165  -0.6554002
H    2.5468045  -4.1457062   0.1906604
H    3.5841693  -4.5050650  -0.8512987
O   -1.1045117   0.7594227  -1.6005896
H   -0.4199678   0.4248517  -2.1796520
H   -1.5706830   1.4068148  -2.1291907
O    1.7341201  -4.5337144   1.7315893
H    0.7882554  -4.6323453   1.6245232
H    1.8306242  -3.9328573   2.4701751
O    2.7112158   0.2938264   1.5436826
H    3.3131501   0.9749883   1.8429233
H    1.8837284   0.7519661   1.3979986
O    0.9288408  -0.6822970  -2.9239692
H    1.6995146  -0.6280970  -2.3591900
H    1.2484232  -0.4320848  -3.7906365
O    0.5207580  -2.1027159   0.5085576
H    1.2357392  -1.7202638  -0.0343218
H    0.6989396  -1.9882474   1.4610984
H   -0.3477886  -1.7317104   0.2632673
46
   Energy =     -877.6022608693  kJ/mol
O   -1.7328244   1.4994522   0.7664541
H   -2.3857920   0.9329467   0.3558982
H   -2.1721164   2.3447213   0.8580719
O   -2.6240680  -4.3805995  -0.6698958
H   -3.1060545  -5.1595843  -0.9468851
H   -1.7573192  -4.7075389  -0.4296702
O   -0.7589469  -0.2584525   2.5980664
H   -1.2049675   0.4503766   2.1349485
H    0.1398500   0.0525637   2.7042937
O   -0.2299424  -5.3145107   0.0345403
H   -0.0480021  -5.2646552   0.9727639
H    0.5263087  -4.8986254  -0.3789508
O    0.7570471   0.8530793  -0.4536459
H    1.3026823   0.6651703   0.3097830
H   -0.0288219   1.2623282  -0.0920155
O    2.0467722  -2.9975707   1.7171308
H    1.8596030  -3.7635152   2.2594849
H    2.3680536  -3.3605661   0.8919860
O   -3.5002362  -2.8393828   1.4648956
H   -4.3890173  -3.0628121   1.7405746
H   -3.2924160  -3.4787350   0.7838004
O   -3.3059369  -0.4601189  -0.1552365
H   -3.1276253  -0.9041866  -0.9840068
H   -3.4594251  -1.1692730   0.4687772
O   -2.4130758  -2.1544171  -2.2953890
H   -2.7760638  -2.2366182  -3.1770544
H   -2.5325267  -3.0199996  -1.9050692
O    0.3689916  -4.8666600   2.8144224
H    0.4311572  -5.6099410   3.4140224
H   -0.3209144  -4.3165567   3.1849184
O    0.1061695  -1.5362158  -1.3909478
H    0.3002646  -0.6032559  -1.3028324
H   -0.6948497  -1.5663138  -1.9137419
O   -1.5959513  -3.1257056   3.5825481
H   -2.2762598  -3.0624189   2.9124539
H   -1.4132933  -2.2182519   3.8254785
O    2.0297644  -0.0957016   2.0943288
H    2.3093928  -1.0109344   2.0971680
H    2.7574603   0.3787621   2.4958186
O    1.9187836  -3.6540915  -1.0209457
H    1.4703580  -2.9060771  -1.4149512
H    2.5346838  -3.9457538  -1.6928469
O   -0.2843432  -2.1895167   1.0180025
H    0.5453905  -2.6030853   1.3224505
H   -0.5365974  -1.4391451   1.5885249
H   -0.2230403  -1.9186868   0.0825461
46
   Energy =     -877.3332990501  kJ/mol
O   -0.8964365  -1.0152731  -1.0308198
H   -1.6882921  -0.5986324  -1.3702701
H   -0.4510419  -1.3528329  -1.8076906
O   -4.9949670  -1.7234440   0.1276423
H   -5.6847248  -2.3162705  -0.1700860
H   -4.2377988  -2.2902813   0.2733921
O   -1.3786979   3.3229260  -0.0075452
H   -1.5944795   3.4681840   0.9134270
H   -0.7020126   2.6463947   0.0083810
O   -5.0112060   0.1471084   2.2814118
H   -5.2049730  -0.5253868   1.6286823
H   -5.3331264   0.9596716   1.8915918
O    0.1867380   0.1809599   3.3203162
H   -0.2318343   0.8817205   3.8198991
H    0.3902318   0.5783143   2.4738228
O   -2.7723632   2.7722381   2.4404917
H   -3.7074884   2.9619296   2.3669439
H   -2.6285412   2.6336261   3.3764155
O   -3.4102511   0.1645755  -0.9530906
H   -3.7574010   1.0100595  -1.2368071
H   -4.1836474  -0.3890713  -0.8473326
O    0.4674091   1.1054902   0.4624885
H    0.0965924   0.3621919  -0.0127524
H    1.3643433   1.1755542   0.1362196
O   -2.6062973  -2.8829765   0.5314333
H   -2.3067324  -2.6979655   1.4213114
H   -1.9417830  -2.4876728  -0.0324878
O   -5.2584027   2.8273509   1.2491690
H   -4.9014010   2.9698242   0.3727544
H   -6.0060590   3.4222695   1.3033280
O   -1.9490519  -1.4303999   2.8725691
H   -1.0939003  -1.1238475   3.1735551
H   -2.5194509  -1.3371812   3.6353315
O   -3.7802209   2.8672684  -1.1147508
H   -3.9436571   3.4233538  -1.8762683
H   -2.8925871   3.0940538  -0.8381177
O   -1.9711295   1.7049793   4.8192399
H   -1.8321678   2.1174019   5.6715594
H   -2.6071081   1.0104557   4.9895910
O   -3.8163304  -0.3909297   4.6634762
H   -4.4342004  -0.1921492   3.9602165
H   -4.3542686  -0.7804116   5.3525173
O   -2.2550708   0.5477481   1.2958091
H   -2.5320825   1.3677795   1.7463630
H   -2.2703926  -0.2141541   1.9052808
H   -2.7977606   0.3783038   0.5027378
46
   Energy =     -877.2386584230  kJ/mol
O   -1.4724224   6.0638836   0.8994595
H   -1.5188443   7.0182293   0.8454165
H   -2.3839932   5.7834039   0.9783331
O   -1.2096185   2.5033366   2.4333173
H   -2.1659769   2.5377157   2.4402411
H   -0.9928722   1.7446563   2.9748675
O   -3.9607041   2.5322380   2.2570089
H   -4.1872092   3.3634212   1.8402581
H   -4.5798109   2.4508886   2.9822263
O   -3.3555238   3.2860628  -1.4755979
H   -3.8517346   3.1159440  -2.2760263
H   -3.2091687   2.4201020  -1.0954095
O   -4.0416077   4.8052629   0.6716180
H   -4.8285264   5.3414472   0.5761376
H   -3.9551166   4.3544203  -0.1680911
O    0.3300632   4.7359739   2.9284728
H   -0.3105611   4.0251470   2.9151748
H   -0.0057615   5.3734476   2.2986313
O    2.2161660  -0.4304437   1.3320217
H    2.7894306  -1.1720465   1.1390339
H    2.3805256  -0.2337045   2.2540471
O   -0.3966662   0.3193535   3.9116872
H   -0.7511896   0.0743213   4.7661599
H    0.5361219   0.4621764   4.0709329
O   -0.7971440   4.4100532  -1.2630665
H   -0.9585710   5.1216900  -0.6439012
H   -1.6675653   4.1568422  -1.5698273
O    2.3898836   2.1632531   0.3129806
H    2.6431145   2.6475803   1.0985712
H    2.5269282   1.2444613   0.5429624
O   -3.0405985   1.0392545  -0.0500020
H   -3.4570671   1.2152051   0.7934709
H   -2.2689747   0.5167333   0.1677580
O   -0.7983196  -0.4013959   1.1339672
H    0.1084010  -0.5648808   0.8751589
H   -0.7880119  -0.4524480   2.0895501
O    2.3137038   0.8705752   3.8436391
H    2.9080879   0.7134787   4.5770418
H    2.4553489   1.7883383   3.6123412
O    2.6456264   3.4011753   2.8143218
H    1.8806651   3.9745035   2.8588210
H    3.3805935   3.9621278   3.0613174
O   -0.1029041   2.3696692   0.0402510
H   -0.3508966   3.1771955  -0.4482023
H    0.8646640   2.3036866   0.1481574
H   -0.5597217   2.3217437   0.9011845
46
   Energy =     -877.2003864539  kJ/mol
O    2.9927619   1.7446030   4.0934233
H    3.2615597   0.8287166   4.0244945
H    3.3541369   2.0384516   4.9294331
O    1.1935477  -1.5175167   0.3008914
H    0.7273450  -1.6078455   1.1317626
H    0.5958808  -1.0197968  -0.2567111
O    5.1825377  -1.7356800   1.7382474
H    4.8227157  -2.1506892   0.9545723
H    5.6250042  -0.9519014   1.4130308
O    0.4547570  -1.4560592   3.1010023
H    0.2062976  -0.5928573   3.4311564
H   -0.0891775  -2.0680999   3.5963735
O    4.7186935   2.8993533   1.7782592
H    4.2207791   2.6044659   2.5404757
H    4.0546966   3.2130234   1.1646059
O    3.9179647   0.1574264  -1.0899287
H    3.9242062  -0.7971802  -1.1572975
H    4.8065930   0.3844964  -0.8167433
O    3.1256740  -0.7508888   3.0544734
H    2.4066783  -1.3709180   3.1747239
H    3.8552189  -1.2867725   2.7439188
O    2.4563876   3.7034662  -0.0477227
H    1.6410999   3.4879366   0.4047198
H    2.4095751   4.6487831  -0.1892705
O    0.2541537   1.3104181   3.7056886
H   -0.3224261   1.7038525   4.3603766
H    1.1351477   1.5693433   3.9752413
O    3.5936085  -2.5138345  -0.5614324
H    3.6196231  -3.3158972  -1.0828439
H    2.6768125  -2.4264260  -0.3012478
O    0.4852398   1.9774275   0.9975826
H    0.0747896   1.8206782   1.8477658
H   -0.0797332   1.5252015   0.3713650
O    6.0235432   0.7970189   0.5696910
H    6.9439960   1.0211830   0.4341612
H    5.6566494   1.5545427   1.0251005
O    1.8822853   1.8001460  -2.2086097
H    2.6660462   1.2539020  -2.1521521
H    2.0900546   2.5728762  -1.6836608
O   -0.2109908   0.5070096  -1.1456757
H   -0.9732375   0.4369144  -1.7200604
H    0.4547581   0.9372299  -1.6819033
O    2.7664404   0.8242694   1.0933098
H    2.8240924   0.1401414   1.7867294
H    3.1041197   0.4932330   0.2397448
H    1.8562362   1.1650765   1.0063368
46
   Energy =     -877.1523683319  kJ/mol
O   -1.4016933  -3.4874942   1.0994067
H   -1.9596174  -4.0039114   0.5181278
H   -2.0014527  -2.8770380   1.5277560
O    0.0935642   0.0438675  -3.9322504
H   -0.3065113   0.7266859  -3.3941520
H    0.8896691  -0.1984130  -3.4596317
O    2.2985808  -3.3322090  -1.4953712
H    2.0761649  -3.3109890  -0.5648165
H    3.0963149  -3.8590193  -1.5394445
O   -1.3303242  -2.0727417  -4.6262075
H   -0.8699869  -1.2414711  -4.5124971
H   -1.4217195  -2.1687094  -5.5739882
O   -2.4421150  -0.9230641   1.7332242
H   -3.1077385  -0.5790651   2.3285907
H   -2.6737843  -0.5598494   0.8786743
O    1.0416039   1.0336163  -0.3505378
H    0.8342626   0.5445860   0.4455214
H    1.5660086   0.4282102  -0.8743073
O   -0.2593334  -3.5977129  -2.7401374
H   -0.4517396  -3.1711625  -3.5749343
H    0.6884347  -3.7298782  -2.7510518
O   -2.5096942  -4.5121701  -1.3409694
H   -1.7303806  -4.5755966  -1.8927833
H   -2.9611548  -5.3465980  -1.4665267
O   -3.4532158  -2.0356307  -2.7053067
H   -3.3566813  -2.8979558  -2.3016637
H   -2.8920859  -2.0690714  -3.4798169
O    2.3234771  -0.6510281  -2.2588374
H    3.1944482  -0.3687291  -2.5373474
H    2.4352748  -1.5699894  -2.0162211
O   -2.3756185  -0.3376639  -0.9658637
H   -2.9109313  -0.7591390  -1.6379128
H   -2.1058633   0.4919452  -1.3593508
O    1.5309783  -3.1506638   1.1423101
H    0.8320751  -3.7277724   1.4494440
H    1.2873984  -2.2844166   1.4680949
O    0.3675987  -0.5872942   1.9616777
H   -0.5838163  -0.6105017   2.0622866
H    0.6864371  -0.2102636   2.7814589
O   -0.9744783   1.7581083  -1.9288962
H   -1.1515901   2.6950962  -2.0097436
H   -0.2486964   1.7038530  -1.3074879
O   -0.4825130  -1.9856123  -0.7705224
H   -1.1534986  -1.2877613  -0.8928661
H   -0.6678639  -2.5201673   0.0245132
H   -0.4057472  -2.5468224  -1.5650888
46
   Energy =     -877.0850103165  kJ/mol
O   -3.0294133  -1.8633158  -1.3024530
H   -2.8071596  -2.6985879  -1.7132755
H   -3.9723533  -1.7724802  -1.4383365
O    1.4874642  -5.6936971  -1.9408059
H    2.2182209  -5.2399926  -1.5212846
H    0.8449692  -5.8116570  -1.2414227
O   -1.4936267  -2.0273959   0.9014322
H   -2.2068818  -1.9825388   0.2649526
H   -1.2695338  -1.1134275   1.0754878
O    3.5658650  -4.2251461  -0.6046923
H    3.2473207  -4.1254250   0.2922116
H    4.3548109  -4.7603204  -0.5210021
O   -0.9433300   0.0229553  -1.8023338
H   -0.3535115  -0.4718723  -2.3707624
H   -1.7497500  -0.4921133  -1.7867662
O    2.3422434  -1.0565378   0.7700281
H    1.7320318  -0.3195938   0.7901928
H    2.9215711  -0.8682258   0.0319433
O   -0.7110177  -5.8170187  -0.1135867
H   -1.0715213  -6.6819906   0.0806090
H   -0.6198029  -5.3975412   0.7417318
O   -2.0015155  -4.1810590  -2.1075289
H   -1.6743912  -4.7740408  -1.4313533
H   -1.3788450  -4.2724353  -2.8284887
O    0.2345577  -4.3582376  -3.8531744
H    0.2756536  -4.7207950  -4.7378860
H    0.7620228  -4.9562833  -3.3240495
O    2.5398977  -3.7495311   1.8818239
H    2.6231152  -2.8126654   2.0584838
H    1.6255927  -3.9508296   2.0802595
O    0.8631364  -1.9921999  -2.7551702
H    1.8090950  -1.8553350  -2.8029355
H    0.6996854  -2.7404577  -3.3289692
O   -0.3926729  -4.2345079   2.2143130
H   -0.9618499  -3.4875030   2.0302680
H   -0.6654644  -4.5363311   3.0805340
O   -0.0641190   0.3822736   0.7006942
H   -0.2093782   1.2602177   1.0527810
H   -0.3374411   0.4425196  -0.2144652
O    3.5299161  -1.6879780  -1.7537422
H    4.3264678  -1.3768194  -2.1833200
H    3.7500593  -2.5678046  -1.4483025
O    0.6744997  -2.6641970  -0.3064939
H    0.6854303  -2.4676977  -1.2622418
H    1.3969881  -2.2018960   0.1587737
H   -0.1927937  -2.4547226   0.0886114
46
   Energy =     -875.6831564636  kJ/mol
O   -2.6132337  -2.9316736  -1.2748023
H   -2.8858947  -3.8367893  -1.1255615
H   -1.6681911  -2.9858768  -1.4155424
O   -0.5670805   0.2689000  -0.7482980
H   -0.1141042   1.0307254  -1.1092493
H   -1.4264853   0.2790585  -1.1692154
O   -1.1217631  -5.2744086   1.6284393
H   -1.1292811  -4.9002335   2.5092275
H   -0.3481842  -4.8940813   1.2127734
O   -1.2481392  -0.3402201   1.8559127
H   -0.9099745   0.0555430   1.0528763
H   -0.5006869  -0.8103175   2.2249311
O   -5.1239077  -4.0375199   2.4230631
H   -5.7386509  -4.7072688   2.7220254
H   -4.6295651  -4.4614450   1.7218041
O   -0.9640374  -3.8293091   4.0834835
H   -1.8348920  -3.4647318   4.2401580
H   -0.7619893  -4.3190159   4.8804873
O   -0.0192067  -2.4950941  -1.4536839
H    0.4942477  -2.8767260  -0.7419445
H    0.0224825  -1.5513755  -1.3003590
O   -3.4910246  -5.1016797   0.3808422
H   -2.6462901  -5.2071422   0.8180520
H   -3.7233437  -5.9838822   0.0917094
O   -3.1190523  -0.2293048  -1.5511189
H   -3.1911297  -1.1425561  -1.8279370
H   -3.7253814   0.2428562  -2.1214524
O    0.6738776  -2.0189765   2.9637086
H    0.1567305  -2.6134710   3.5068352
H    1.3217009  -1.6487769   3.5629819
O   -5.3204889  -1.3550054   1.6199179
H   -5.1983756  -0.7774182   2.3731327
H   -5.6341320  -2.1770829   1.9963060
O    1.1709668  -3.7158068   0.7965973
H    2.0407952  -4.1090963   0.7289722
H    1.2312169  -3.1281723   1.5495295
O   -3.4003412  -2.8436898   4.3806368
H   -3.9894367  -3.2615634   3.7527838
H   -3.4766842  -1.9079372   4.1951912
O   -3.5544536  -0.0561731   3.6037671
H   -2.7557004   0.1838014   3.1344519
H   -3.6542913   0.6231049   4.2704493
O   -2.9521947  -2.0733646   1.0761815
H   -2.2896982  -1.4072264   1.3398936
H   -3.8603100  -1.7460138   1.2188477
H   -2.8193676  -2.3591909   0.1526850
46
   Energy =     -875.6230151945  kJ/mol
O   -0.4832843  -2.1350799   0.8195084
H    0.1125944  -1.4037181   0.6586053
H   -0.8657762  -2.3257878  -0.0367519
O   -5.7068880  -0.3723620  -0.6482944
H   -6.5571161  -0.8000929  -0.7483433
H   -5.1805198  -0.7126698  -1.3714668
O   -5.1067612   2.3364978  -0.6545812
H   -5.5316216   1.4796381  -0.6208715
H   -5.8300680   2.9611593  -0.7043458
O   -1.1097850   1.3780817   2.7120412
H   -0.8457182   1.7815205   3.5386954
H   -1.4169265   0.5057498   2.9581152
O   -2.0350335  -1.2450732   2.8226692
H   -2.0520122  -1.8383558   3.5733880
H   -1.5025487  -1.6992227   2.1699369
O   -3.8820028   0.0961555   1.3374491
H   -3.5466473  -0.5577962   1.9504215
H   -4.6427248  -0.3212110   0.9337678
O    0.9610992   2.2317442  -1.6750848
H    1.7857674   2.6791339  -1.8638071
H    0.3115915   2.9333472  -1.6333206
O   -3.0309161   1.7901944  -2.3667106
H   -2.4033227   2.5102802  -2.4254843
H   -3.8015289   2.1768461  -1.9513703
O   -1.3996265  -2.2697873  -1.9471260
H   -1.1292391  -3.0597298  -2.4148148
H   -0.8733758  -1.5701362  -2.3336486
O    0.1694472   0.6537343   0.4007393
H    0.6559177   1.2726720  -0.1434241
H    0.0346420   1.1158784   1.2278437
O   -1.2762729   3.7752546  -1.3758599
H   -1.3065866   4.7289104  -1.4498391
H   -1.6859751   3.5869341  -0.5317446
O   -2.6446506   2.9795845   0.8216142
H   -2.3402226   2.4464907   1.5557707
H   -3.5357209   2.6726136   0.6554399
O   -0.2565413   0.0418041  -3.0848770
H    0.2950899   0.7285007  -2.7107086
H   -0.0664940   0.0656545  -4.0225147
O   -3.9836593  -1.0509904  -2.6251706
H   -3.2157377  -1.5714781  -2.3901384
H   -3.6234302  -0.2500395  -3.0053862
O   -2.1798809   0.2298532  -0.5220112
H   -1.2938728   0.4584809  -0.1830352
H   -2.8343488   0.1822299   0.2002002
H   -2.4645483   0.8517825  -1.2179667
46
   Energy =     -875.2402225588  kJ/mol
O   -3.3279147   2.0673909   3.0591656
H   -2.4714719   1.7390444   3.3321962
H   -3.1357957   2.8821185   2.5953117
O    1.1819245   2.5931126  -0.8921943
H    1.8596926   3.2156776  -1.1546720
H    0.8894018   2.9038784  -0.0356277
O    1.4652176  -0.1238657  -1.0718579
H    2.3726461  -0.4248918  -1.1143793
H    1.5317912   0.8257937  -0.9740512
O   -2.6615290  -1.9772685   0.7899845
H   -2.9744331  -2.8290633   1.0939383
H   -3.3012867  -1.3516123   1.1292716
O   -0.4137728   1.2495992   3.2716136
H   -0.1452806   0.4372888   2.8427604
H    0.0122337   1.2209136   4.1280871
O   -0.1769707  -0.6490981   1.1252186
H   -0.7677630  -1.3923230   1.0050838
H    0.4709724  -0.7423607   0.4271333
O   -5.0968049   1.0240204  -1.3415046
H   -5.9116451   0.9068717  -1.8295241
H   -4.4860976   0.4057304  -1.7422605
O   -1.2968031   2.0763299  -2.0085678
H   -0.4277106   2.4450134  -1.8517180
H   -1.1463474   1.3622362  -2.6276676
O   -2.5569926   4.1764996   1.3150334
H   -2.9797845   3.9820557   0.4787979
H   -2.7805272   5.0904050   1.4901344
O   -4.0672262   0.4082279   1.1166431
H   -4.1601856   0.9875734   1.8726646
H   -4.7506131   0.6933565   0.5103963
O   -0.4472295  -0.3352442  -3.1504871
H    0.3278538  -0.4236972  -2.5961648
H   -0.1507404  -0.5989103  -4.0213635
O   -2.9207761  -0.6387025  -1.7368136
H   -2.1904471  -0.7899447  -2.3364774
H   -2.8456789  -1.3366805  -1.0863997
O   -3.6185572   3.5052809  -1.1100899
H   -2.9058840   3.2447198  -1.6932330
H   -4.2705292   2.8108893  -1.2028479
O    0.1778975   3.3971153   1.4139083
H    0.0956682   2.7272926   2.0924562
H   -0.7071683   3.7470726   1.3137100
O   -1.7681402   1.2145409   0.3727371
H   -1.6737084   1.4160935  -0.5773392
H   -2.6781997   0.9352483   0.5871502
H   -1.1157796   0.5482924   0.6603551
46
   Energy =     -875.1268359255  kJ/mol
O    2.5501941   0.1781549  -1.0332741
H    1.9943007  -0.2125025  -1.7072330
H    2.3234334   1.1078358  -1.0444196
O   -1.6319017   0.0020557   3.6230091
H   -0.6807785   0.1079210   3.6201230
H   -1.8552182  -0.1355025   4.5433670
O   -2.5473539   2.1044547   2.0317717
H   -3.1333250   2.7318030   2.4547648
H   -2.3727309   1.4474087   2.7053061
O   -1.0413329   1.9667804  -2.7459859
H   -1.4543208   2.3910705  -3.4978304
H   -1.7395007   1.8997633  -2.0948932
O    1.1730363   2.8012877  -1.2895839
H    1.6349570   3.5792375  -1.6014727
H    0.4784350   2.6607186  -1.9327174
O    0.0565156   2.1840939   1.1379525
H   -0.8155162   2.5277773   1.3310677
H    0.3601135   2.7042103   0.3942063
O    0.4163975  -3.2813070   0.8990491
H    0.7562616  -4.1145817   1.2246209
H    1.1390505  -2.6650383   1.0166790
O   -3.1144109  -1.2892902  -1.7975389
H   -2.5946282  -2.0310930  -1.4886604
H   -3.9949891  -1.6453834  -1.9142901
O    2.3364149  -1.2952381   1.2826389
H    2.3819442  -0.7524783   0.4957526
H    3.2477223  -1.5140893   1.4762220
O    0.0275237  -0.5249548  -2.2641047
H   -0.4941945   0.1287838  -2.7291715
H   -0.4212094  -1.3534678  -2.4316040
O   -0.9039560  -3.0745867  -1.5824686
H   -0.3914961  -3.2683592  -0.7978104
H   -0.8819992  -3.8857685  -2.0897685
O   -2.5553411   1.1837830  -0.6918431
H   -2.9526656   0.3308795  -0.8666006
H   -2.8595955   1.4149644   0.1855597
O   -1.8531717  -1.6828181   1.4378562
H   -1.9283871  -1.2969261   2.3103705
H   -1.2626430  -2.4267875   1.5546317
O    0.9844493   0.4196315   3.2146595
H    0.9820780   1.2214355   2.6922075
H    1.4702191  -0.2112508   2.6837485
O   -0.1676434  -0.2054930   0.2587491
H   -0.1850511  -0.2713330  -0.7146716
H   -0.1713673   0.7254332   0.5512353
H   -0.9020007  -0.7064689   0.6611520
46
   Energy =     -875.0874667284  kJ/mol
O    5.3725146   1.3507525   0.6277608
H    6.3017183   1.4985839   0.4528959
H    4.9407628   1.5214170  -0.2090876
O   -0.0084858  -1.6489243   2.6337253
H   -0.4475802  -2.3684546   3.0868517
H    0.9059587  -1.7150677   2.9080745
O   -0.6134242   1.0693945   2.8090355
H   -0.5754583   0.1155600   2.8769284
H   -1.3287465   1.3231465   3.3919380
O    2.2468127   3.9242192  -0.3001256
H    1.4054542   3.5534077  -0.0346715
H    2.7334650   4.0247519   0.5177460
O    3.8985906   3.3476038   2.0891135
H    4.5542716   2.7623147   1.7104707
H    4.4057052   3.9748158   2.6041778
O    2.1176405   1.3987411   2.9284467
H    2.5670952   2.2426902   2.8885518
H    1.1974242   1.6231942   3.0650996
O    3.0663965  -2.0791169  -1.3830273
H    2.2518291  -2.2733766  -0.9197841
H    3.7113202  -1.9456195  -0.6886908
O   -0.2764463   0.2580061  -2.0062188
H   -0.9777034   0.2264480  -2.6566755
H    0.5290140   0.1870658  -2.5181293
O    4.6570891  -1.4973494   1.0414324
H    5.4604147  -1.9895858   1.2094277
H    4.9441777  -0.5873773   0.9680699
O    3.3984429   1.7403517  -1.1828828
H    3.1058336   1.3850340  -2.0219182
H    2.9804281   2.5994317  -1.1272367
O    2.3341673  -0.0413635  -2.9978613
H    2.6710486  -0.8120542  -2.5413548
H    2.5528924  -0.1923770  -3.9172119
O    0.1781101   2.0717889   0.2260076
H   -0.3675496   1.7925075   0.9609285
H   -0.1970569   1.6272507  -0.5339179
O    0.6280215  -1.3987945  -0.0260662
H    0.1291317  -1.6107897   0.7626151
H   -0.0111562  -0.9954647  -0.6131166
O    2.6168705  -1.4542337   3.2280325
H    2.7147667  -0.5311071   3.4606369
H    3.2779118  -1.6027740   2.5521543
O    2.4283781   0.2886925   0.6533980
H    2.2146914   0.7752715   1.4717893
H    1.6880232  -0.2842104   0.3780028
H    2.6909708   0.8973877  -0.0626474
46
   Energy =     -874.8298679705  kJ/mol
O   -1.5641441   1.4779271  -0.8367073
H   -1.4578827   2.2109793  -1.4426729
H   -1.7310988   1.8895871   0.0109444
O    0.2727140  -3.6430945   1.6170871
H    0.8998995  -4.3658576   1.6069354
H    0.8092008  -2.8617110   1.7492726
O   -4.0015079  -0.1093087  -1.1949369
H   -3.1491955   0.3235353  -1.2403349
H   -4.4617129   0.3406689  -0.4867117
O   -2.1701009  -3.1500635   3.0267066
H   -1.3920941  -3.5700086   2.6603695
H   -2.9036120  -3.5737103   2.5813573
O   -2.1482641   2.3394294   1.8067168
H   -1.5835445   1.8164604   2.3754404
H   -2.0327165   3.2381400   2.1146440
O   -4.5634149  -1.1949406   2.4463686
H   -5.1092813  -0.5123230   2.0566068
H   -4.9022397  -2.0115004   2.0799274
O   -1.3591874  -2.4560068  -0.2287194
H   -2.0949352  -2.8712627  -0.6782626
H   -0.9182958  -3.1745544   0.2242213
O    0.5632503  -0.4250080  -0.6710519
H   -0.0022038   0.3438376  -0.7416872
H   -0.0116425  -1.1645005  -0.8672671
O    1.4109937  -1.0762663   1.7603598
H    2.3453864  -0.9234443   1.8996688
H    1.2484996  -0.7716404   0.8678073
O   -4.5648036  -3.7110213   1.3286985
H   -5.2018227  -4.4236555   1.3757145
H   -4.4584071  -3.5457065   0.3921078
O   -0.6478422   0.2830625   3.0245668
H   -0.8480278  -0.1568364   3.8505607
H    0.2003697  -0.0739441   2.7620137
O   -3.8800434  -2.7994209  -1.2116282
H   -4.0158215  -1.8534495  -1.2621630
H   -4.1903386  -3.1316806  -2.0537515
O   -4.8455434   1.3177336   1.1780736
H   -5.4880747   2.0264014   1.2062675
H   -4.0358555   1.7151128   1.4979900
O   -1.7072365  -1.2012747   4.9605498
H   -1.9891536  -1.9912926   4.4998484
H   -1.5064356  -1.4994807   5.8474565
O   -2.3191265  -0.6998738   1.4007742
H   -1.9602536  -1.4161183   0.8436480
H   -3.1483133  -0.9719452   1.8373656
H   -1.6600226  -0.3928325   2.0515379
46
   Energy =     -874.6988049037  kJ/mol
O    1.0381370   0.6884098  -4.8874312
H    1.5843854   1.1845551  -4.2780842
H    0.4138202   1.3295316  -5.2266104
O   -2.2497244   0.5700127  -3.8066276
H   -2.1599784   1.1134129  -4.5892597
H   -1.8572073  -0.2681242  -4.0501603
O    0.6772797   4.4981528  -2.5913943
H    0.4254625   4.2838995  -1.6933214
H    1.3359418   3.8422055  -2.8188777
O   -3.3626754   0.9478367  -1.2101989
H   -3.4633936   1.8980071  -1.2638940
H   -3.3235462   0.6588137  -2.1216735
O    2.2984644   1.0478100  -0.5014779
H    1.7600862   1.3393059   0.2340698
H    2.0459146   0.1346822  -0.6366352
O   -0.7746467   3.1726800  -0.5200868
H   -1.6801758   3.4823035  -0.5213506
H   -0.6427492   2.8204094   0.3598903
O   -1.2891619   2.3336684  -5.6531363
H   -1.4026699   3.1687718  -5.1997385
H   -1.4898068   2.5283503  -6.5683914
O    2.4582315   2.3182502  -2.9552573
H    3.3777973   2.5169303  -3.1306886
H    2.4616665   1.9115170  -2.0889966
O   -0.2933822  -1.4686137  -3.9486490
H    0.3076302  -0.8499139  -4.3631921
H   -0.2040933  -2.2708942  -4.4626770
O   -3.1755964   3.8098605  -1.6214215
H   -3.8821603   4.4349341  -1.4604811
H   -2.7910921   4.0908687  -2.4515071
O    0.3601345  -0.9352649  -1.2335126
H    0.1866399  -1.4833211  -1.9986174
H   -0.3712693  -1.1107746  -0.6418235
O   -1.6159170   4.4330863  -3.8893118
H   -0.7535569   4.4997337  -3.4797458
H   -1.7709713   5.2997119  -4.2645043
O    0.0607262   1.4980270   1.4417506
H    0.1982217   1.5788343   2.3853695
H   -0.5527214   0.7692245   1.3502078
O   -1.7373896  -0.4137849   0.5033779
H   -2.2719316  -0.9944363   1.0446358
H   -2.3697667   0.0632133  -0.0336725
O   -0.3558299   1.3211227  -2.2273785
H   -1.1022426   1.1191025  -2.8225604
H   -0.6113176   1.9718803  -1.5466243
H    0.0056602   0.5094654  -1.8239894
46
   Energy =     -874.3776579058  kJ/mol
O    0.3280989  -2.7107965   0.9503380
H    0.7501712  -2.6654983   1.8080409
H    0.6879729  -1.9678029   0.4662899
O   -3.4093321   1.2106807   0.3275818
H   -3.9423478   0.5848254   0.8175315
H   -3.9666385   1.9837334   0.2401153
O   -0.0106800  -2.6073993   3.8741626
H    0.5219095  -2.9068862   4.6107135
H   -0.8339369  -3.0872769   3.9625754
O   -4.9473242  -0.4559560   1.7596766
H   -4.6831661  -0.5478452   2.6748968
H   -5.2309227  -1.3330667   1.5025772
O   -1.8604981  -4.8353424   0.0906807
H   -2.1795689  -4.2230024  -0.5719540
H   -0.9757525  -4.5312547   0.2921928
O   -2.7971708  -3.1527907   3.4283450
H   -3.3410385  -3.8899047   3.1513572
H   -3.3916481  -2.5881141   3.9218916
O   -0.9223048   1.3192170   1.5736550
H   -0.6070608   2.2149187   1.6927810
H   -1.7956661   1.4205040   1.1957237
O    0.3186051  -0.3728376  -0.3980019
H   -0.3720371  -0.3676184  -1.0604498
H    0.0441035   0.2855403   0.2399939
O   -2.3394257  -0.1905290  -1.7982809
H   -2.4070858   0.2019431  -2.6684757
H   -2.7502319   0.4471940  -1.2148437
O   -3.8726186  -0.8651989   4.3361298
H   -3.0128980  -0.4448186   4.3396383
H   -4.2940015  -0.5563402   5.1379366
O   -3.3175023  -2.5366459  -0.7968646
H   -4.2564566  -2.5801976  -0.6170886
H   -3.2181152  -1.7775839  -1.3711453
O   -1.3533475  -0.0225306   4.0637673
H   -1.1622949   0.4476354   3.2524141
H   -0.7559407  -0.7701038   4.0542437
O   -3.9347549  -5.0604328   1.8222475
H   -4.1799395  -5.9672190   2.0052078
H   -3.1791057  -5.1291974   1.2390520
O   -5.5503176  -3.0890191   0.6831014
H   -5.1762623  -3.8779666   1.0748866
H   -6.4567876  -3.3250978   0.4870650
O   -2.0301270  -1.9158397   1.3245822
H   -2.3804035  -2.3477523   2.1264197
H   -1.0903959  -2.1379520   1.1840214
H   -2.5674599  -2.1353388   0.5401849
46
   Energy =     -874.2392437018  kJ/mol
O   -0.2290018  -3.7267043  -1.2311010
H    0.5182539  -4.2489398  -1.5221854
H   -0.3782698  -4.0042632  -0.3274797
O   -2.2783167   0.7235890   0.4041291
H   -2.0177719   1.1142571  -0.4297451
H   -1.4926765   0.7734196   0.9483144
O   -1.0918702  -4.3687576   1.3830246
H   -2.0417532  -4.4048933   1.2722653
H   -0.8691477  -5.1931414   1.8150399
O   -4.9244099  -0.1437768   1.0880049
H   -5.1934204  -0.5140517   0.2475400
H   -4.1891694   0.4299011   0.8731410
O   -2.7034297  -4.2003994  -2.6654375
H   -1.8671925  -4.2204452  -2.2005108
H   -2.6899161  -3.3740817  -3.1480012
O   -3.6292427  -3.4988263   0.9207485
H   -4.0720875  -3.1265194   1.6830656
H   -4.3368716  -3.8461438   0.3780854
O    0.0720047   0.0847427   1.5865443
H   -0.2551353  -0.5981267   2.1717965
H    0.7252631   0.5531409   2.1058783
O    0.4710257  -0.8147719  -1.1417764
H    0.5078979  -0.6082395  -0.2080547
H    0.3034173  -1.7564712  -1.1727801
O   -1.3620444   0.8003494  -2.2956570
H   -1.0212348   1.4896467  -2.8653668
H   -0.5897429   0.2957633  -2.0411094
O   -4.1451109  -1.8953804   2.9662603
H   -4.6406564  -1.9181150   3.7846545
H   -4.5323818  -1.1736982   2.4712378
O   -3.0509457  -1.3753125  -2.8266596
H   -2.6007807  -0.5470198  -2.9913833
H   -3.9658100  -1.1286229  -2.6924251
O   -1.2116973  -1.8866973   2.8874571
H   -2.1524652  -1.8228633   3.0509571
H   -1.0924052  -2.7577893   2.5095426
O   -5.0167376  -4.1381616  -1.3097082
H   -4.2335145  -4.2931785  -1.8373278
H   -5.6008569  -4.8640088  -1.5283444
O   -5.5219993  -1.4013604  -1.5413642
H   -6.3847936  -1.1400830  -1.8625671
H   -5.5582779  -2.3570349  -1.5064167
O   -2.3287459  -1.7208444  -0.3864998
H   -2.9257992  -2.3114102   0.1104358
H   -2.5696678  -1.6866530  -1.3314724
H   -2.3059340  -0.8277904   0.0060813
46
   Energy =     -873.5959143495  kJ/mol
O    1.7857486  -0.8360634   0.8161100
H    2.5867698  -1.1748963   1.2153702
H    2.0917422  -0.2349344   0.1372409
O    0.1334223   3.3333715   4.4709882
H    0.8139936   2.8028348   4.8847571
H   -0.6309630   2.7585975   4.4363303
O    4.3703812   1.4101672   3.8441535
H    5.3017372   1.4872028   4.0502911
H    4.2683815   0.5132904   3.5262550
O    1.0476539   4.8432909   2.4592704
H    1.0965730   5.7721821   2.6842578
H    0.6122936   4.4375002   3.2087013
O   -1.1352960  -1.2411836   1.2105873
H   -1.3684170  -0.3734823   0.8810416
H   -0.2606118  -1.4045961   0.8583443
O    1.5780533  -1.0478567   4.7284102
H    0.6709052  -1.1120919   4.4304044
H    1.6377419  -0.1814724   5.1304882
O    2.8245900   2.8436398   2.0307657
H    3.5115260   2.6578170   2.6706408
H    2.4866610   3.7024083   2.2840872
O    2.1805639   1.5879575  -0.4918140
H    1.4078987   2.1223590  -0.6741733
H    2.7041936   2.1197811   0.1072076
O   -0.0086506   3.7389781   0.1051533
H    0.3366311   4.2937259   0.8043576
H   -0.3445952   4.3547237  -0.5458843
O    2.1817118   1.6345720   5.5865865
H    2.3825134   1.7829829   6.5104394
H    3.0333481   1.6506963   5.1503447
O   -1.2518915   1.7126724   1.4311753
H   -1.8041510   1.9627826   2.1716519
H   -1.1119545   2.5280154   0.9500467
O    3.6022543  -1.1151892   2.9909699
H    4.1850563  -1.8587915   3.1434454
H    2.8870314  -1.2390714   3.6146370
O   -1.1722029  -1.0193814   3.8961325
H   -1.2045521  -1.2036384   2.9575942
H   -1.6514113  -1.7429913   4.2993686
O   -2.0955215   1.5933671   4.0316053
H   -2.9156730   1.7059262   4.5117441
H   -1.8933943   0.6618616   4.1170057
O    1.0239613   1.0425304   2.3427461
H    0.1435065   1.3340462   2.0394253
H    1.3172495   0.2440925   1.8645573
H    1.6801445   1.7609838   2.2690302
46
   Energy =     -873.3770228030  kJ/mol
O    0.2352084   3.8616017   0.8682073
H    0.6981559   3.0244513   0.8948563
H    0.0921868   4.0860606   1.7874539
O   -3.5900851   4.0954959   2.3304641
H   -3.2728540   4.2038727   1.4340992
H   -4.2696358   4.7624198   2.4267695
O    1.0265013   0.6917605   4.2869843
H    0.4637478  -0.0669029   4.1333959
H    1.3251742   0.9493979   3.4150504
O   -4.2987138   1.3746012   3.2902363
H   -4.2196765   2.1867012   2.7901384
H   -3.9024754   1.5752990   4.1379195
O    0.1321478  -1.0250598   0.9442595
H   -0.7184683  -1.1331820   0.5192736
H    0.5974978  -1.8409111   0.7607186
O   -1.6486505  -0.5134575   3.9267294
H   -2.2923482  -1.0889630   3.5140578
H   -2.1171322  -0.1170213   4.6610417
O   -1.1056843   3.6620457   3.3917463
H   -0.9070251   3.5348014   4.3192131
H   -1.9836632   4.0427704   3.3844612
O    1.5208254   1.3393983   1.4987498
H    2.4127362   1.2431419   1.1654616
H    1.0529850   0.5783707   1.1555100
O   -2.2527412   4.0016192  -0.1294597
H   -2.3192218   4.6102797  -0.8649622
H   -1.3228768   3.9993525   0.0968111
O   -2.7433257   1.2359533   5.7565798
H   -1.9454810   1.7186217   5.9718155
H   -3.1512895   1.0568941   6.6035477
O   -3.0956966   1.4797595   0.4035434
H   -2.8510263   2.2348839  -0.1310358
H   -2.9321074   0.7237477  -0.1599600
O   -0.3048584   2.5139172   5.7384924
H    0.2077378   2.8680446   6.4649153
H    0.2811458   1.8874066   5.3143052
O   -3.9104962  -1.1764437   2.3878172
H   -4.1930668  -0.2818139   2.5766097
H   -4.6809709  -1.7145826   2.5684455
O   -2.5556160  -1.1811797  -0.0257289
H   -2.8406435  -1.8115498  -0.6869732
H   -3.1212456  -1.3510719   0.7272990
O   -1.3514541   1.3909172   2.2402866
H   -1.2591465   2.2524142   2.6891604
H   -1.4963286   0.6704139   2.8822150
H   -2.0590446   1.4150580   1.5687819
46
   Energy =     -873.3706026362  kJ/mol
O   -1.1659800  -0.6239219  -0.8067146
H   -0.8082951  -1.1958743  -1.4855247
H   -0.6815367   0.1956806  -0.9037598
O    4.2369521  -0.8736666  -2.8767242
H    4.7954247  -0.9815781  -3.6463441
H    4.7302236  -1.2786880  -2.1636378
O    3.2489356   1.6396390  -2.0420756
H    3.6029695   0.8362123  -2.4228865
H    3.4766361   2.3239458  -2.6711448
O    1.4161807   2.3449110   1.5535329
H    1.2426989   1.4992742   1.9666355
H    1.0620739   2.9886593   2.1667602
O    0.4623757   1.5999255  -1.0594746
H    1.2986858   1.5657847  -1.5234476
H    0.6654451   2.0326121  -0.2303809
O    0.8936514  -2.4698798  -1.7586510
H    0.8148815  -3.2199728  -1.1695779
H    1.3194881  -2.8220776  -2.5399774
O    3.5229596  -1.4105111   3.3016299
H    3.6726517  -1.4304201   4.2466417
H    4.2405969  -0.8799529   2.9561506
O    4.6848071  -1.7235857  -0.2449669
H    5.1386076  -1.1918931   0.4086533
H    4.4572229  -2.5298617   0.2176082
O   -0.8377742  -1.8588933   1.4767164
H   -1.0933103  -1.3885694   0.6834018
H   -1.6391696  -1.9034196   1.9979018
O    1.3881954  -0.3852214   1.9344632
H    0.5903443  -0.9079606   2.0121077
H    1.9916165  -0.7728370   2.5680943
O    4.0862011   2.0051777   0.6600393
H    3.9084607   1.9180679  -0.2762680
H    3.2463487   2.2609823   1.0409110
O    5.3436114  -0.0147621   1.7963460
H    4.9448123   0.7804296   1.4435277
H    6.2172452   0.2584905   2.0755383
O    3.4670679  -3.5493404   1.3508360
H    2.5513843  -3.7463588   1.1544724
H    3.4359985  -3.0564771   2.1705748
O    0.6760787  -3.9377073   0.5221595
H    0.3342959  -4.8240757   0.6378615
H    0.0335512  -3.3746062   0.9533518
O    2.3465012  -0.7835125  -0.4245406
H    1.9670614  -0.6206983   0.4595989
H    3.2609106  -1.1183193  -0.3617281
H    1.7835072  -1.3858124  -0.9465159
46
   Energy =     -873.3176214150  kJ/mol
O   -2.9150829  -0.9428963   1.1331881
H   -3.0316503  -1.8367071   0.8116828
H   -2.4627619  -0.4892524   0.4222281
O    0.2000344  -6.0322881  -0.7392289
H    0.4198284  -6.9132490  -1.0416356
H    1.0464246  -5.6043074  -0.6115284
O   -1.3973625  -1.1860915   3.3592657
H   -2.1109046  -1.0571939   2.7346904
H   -1.7356890  -0.8399862   4.1848549
O    2.5146353  -4.8536102  -0.3612750
H    2.5888174  -4.5056164   0.5271216
H    2.7709635  -4.1251369  -0.9264951
O   -1.0072070   0.2606597  -0.8234243
H   -1.2335599   1.0756544  -1.2710840
H   -0.5832193  -0.2725301  -1.4955808
O    3.1513392  -1.2764503   0.6973777
H    2.5255769  -0.6218141   1.0067711
H    3.0576936  -2.0060527   1.3095560
O   -1.2960432  -5.7223908   1.5893502
H   -1.6469185  -6.5268056   1.9709976
H   -0.7151499  -6.0219744   0.8903052
O   -2.2390086  -3.5564402   0.2472842
H   -2.2561664  -3.8505500  -0.6632411
H   -2.2009557  -4.3638873   0.7595659
O   -1.2301691  -4.2880765  -2.3206265
H   -1.6748206  -4.6615276  -3.0813305
H   -0.7272574  -5.0158094  -1.9554745
O    2.6061038  -3.6032474   2.1624220
H    3.1802702  -3.9115213   2.8632439
H    1.7335096  -3.5906874   2.5551978
O    0.4365678  -1.9480399  -2.2038766
H    0.0246643  -2.6941815  -2.6391459
H    1.3714043  -2.0542277  -2.3789656
O    0.0682535  -3.6718181   3.1655603
H   -0.4811314  -4.3663970   2.8028103
H   -0.5370435  -2.9495631   3.3323371
O    0.4587043  -0.3960039   1.5291578
H   -0.0515523   0.1859973   0.9663398
H   -0.0556746  -0.4638632   2.3333100
O    3.0644383  -2.3752164  -1.7476895
H    3.8633040  -2.2431663  -2.2578146
H    3.2018641  -1.8644555  -0.9501378
O    0.1510592  -2.5667869   0.2337920
H    0.3549283  -2.3821798  -0.7024468
H    0.2687157  -1.7708197   0.7858598
H   -0.7453372  -2.9389051   0.3347239
46
   Energy =     -872.3233813376  kJ/mol
O    1.0959519  -1.4785019   3.9366472
H    0.2843169  -1.9570910   4.1041356
H    1.5612411  -2.0129084   3.2934000
O   -0.9895571   1.5421770  -0.8240421
H   -0.9124146   0.7625681  -1.3736876
H   -0.1212169   1.6492350  -0.4362597
O   -0.6740227  -1.0298231  -2.0984468
H    0.1736925  -1.2582295  -1.7175785
H   -0.5515186  -1.1415184  -3.0409796
O   -0.8633051  -4.4185179   1.1637374
H   -1.0580519  -5.3410930   1.0000913
H   -1.3359337  -3.9481017   0.4773104
O    1.6881910  -3.3253291   1.5846507
H    2.4073667  -3.9566220   1.5743177
H    0.9029877  -3.8537942   1.4431173
O    1.1215386  -1.2390879  -0.0637234
H    1.6517321  -0.4635133   0.1185682
H    1.5785860  -1.9522702   0.3816190
O   -3.7789723  -1.2947395   3.5459271
H   -4.1415716  -1.2336573   2.6623876
H   -4.5363676  -1.4679815   4.1046676
O   -3.1673510   1.5280030   0.7584563
H   -3.6823992   2.2823881   0.4730098
H   -2.3831822   1.5516274   0.2103939
O    0.3012811   1.0182479   3.0343674
H   -0.4459454   1.3615231   3.5239244
H    0.6843817   0.3587953   3.6124742
O   -1.4284887  -2.6250280   3.1302202
H   -1.4658759  -3.4466778   2.6409911
H   -2.3354971  -2.4554190   3.3840311
O   -2.2429687  -2.7759613  -0.4584066
H   -2.8970453  -2.2019803  -0.0601845
H   -1.8235093  -2.2343759  -1.1266807
O   -4.1591103  -1.0108692   0.8215561
H   -5.0029474  -1.0693386   0.3739273
H   -3.8835721  -0.1029630   0.6965110
O   -2.3590929   1.3450042   3.5224114
H   -2.8520233   0.5649967   3.7762997
H   -2.6896563   1.5648562   2.6516392
O    1.5639479   1.4380535   0.5935312
H    2.2458584   2.0915859   0.4394377
H    1.3163328   1.5610917   1.5097187
O   -0.8431754  -0.7046966   1.5539003
H   -0.5276408   0.0481613   2.0885296
H   -0.1909070  -0.9533885   0.8720763
H   -1.0753277  -1.4669187   2.1172017
46
   Energy =     -872.1185721991  kJ/mol
O   -1.0705861   4.5781857  -0.0215501
H   -1.9711690   4.7125442   0.2729826
H   -1.1579163   4.2178641  -0.9038160
O   -1.3645828  -1.2262891   2.7080890
H   -1.1033157  -1.8912436   3.3448199
H   -1.0288912  -0.4051960   3.0672109
O   -3.8591947  -0.6826130   1.3900718
H   -3.1460395  -0.9957670   1.9461254
H   -3.6953430  -1.0878836   0.5387437
O   -5.5045288   2.9345420  -0.3151745
H   -6.3640454   3.1515070  -0.6757418
H   -5.6896006   2.3138421   0.3893333
O   -3.7752618   4.6908041   1.0615667
H   -4.4864038   4.3231034   0.5372343
H   -4.0974299   5.5497516   1.3340885
O   -3.0873358   2.3708955   2.4387393
H   -3.9573090   1.9848999   2.5387666
H   -3.2552045   3.2854279   2.2122403
O   -1.2349159   3.0046051  -2.4765972
H   -0.9161087   3.3686706  -3.3022300
H   -0.5317783   2.4260621  -2.1820861
O   -0.7303247  -0.7006690   0.1314116
H   -0.7564256  -1.1074477   0.9972645
H   -1.3398575  -1.2175873  -0.3950069
O    0.6307792   2.8296263   1.2289002
H    1.4017908   3.3246758   1.5051580
H    0.0210617   3.4941071   0.9086485
O   -3.4908182   1.6205066  -1.7778286
H   -4.2502440   2.1541816  -1.5447733
H   -2.9436777   2.2001284  -2.3074768
O   -3.1405243  -1.2203163  -1.3361916
H   -3.4358531  -1.8927469  -1.9497625
H   -3.3707453  -0.3927584  -1.7580891
O   -5.6004593   1.2611232   1.8892697
H   -5.2044097   0.4031157   1.7382101
H   -6.3727664   1.0781147   2.4239668
O    0.7010267   1.5017834  -1.2958739
H    0.5849748   0.5760606  -1.0827532
H    0.8455851   1.9263353  -0.4504688
O   -0.6017355   1.2686047   3.3360338
H   -1.4111898   1.7752376   3.3989472
H   -0.0672186   1.7479554   2.7032891
O   -1.9694101   1.5403309   0.2648224
H   -1.4893888   0.6911911   0.2917801
H   -2.5808111   1.5779897  -0.4947540
H   -2.4363926   1.7104041   1.1045771
46
   Energy =     -872.0178238942  kJ/mol
O   -0.8227300  -3.1330407   1.9312949
H   -1.2694377  -3.3573714   1.1152194
H   -1.1083937  -3.8021890   2.5529764
O    0.4935008   0.2218531  -3.4343994
H   -0.1749324   0.6316000  -2.8856228
H    1.2720606   0.1876293  -2.8789494
O    3.1475506  -2.6397247  -0.8356416
H    2.8529029  -2.6924752   0.0733421
H    3.9204033  -3.2030541  -0.8704243
O   -0.4673695  -2.1748156  -4.1003234
H   -0.1150418  -1.2852742  -4.0795241
H   -0.3595295  -2.4544108  -5.0091953
O   -0.8698033  -0.4808764   2.9198348
H   -1.0452756  -1.3425013   2.5421269
H   -1.2452824   0.1369526   2.2928149
O    1.3701764   0.6285056   0.4961178
H    1.7524625   0.4039580   1.3442256
H    2.1055042   0.5934187  -0.1153666
O    0.6165116  -3.0328007  -1.7526312
H    0.4722686  -2.8700603  -2.6845973
H    1.5678029  -3.0858847  -1.6627521
O   -1.8057211  -3.9069201  -0.5093065
H   -0.9791663  -4.0311468  -0.9753817
H   -2.3340749  -3.3676103  -1.0973869
O   -2.8408336  -2.0689120  -2.6359815
H   -3.6492010  -2.3440388  -3.0680677
H   -2.1631946  -2.1779475  -3.3028907
O    2.8608375  -0.0328979  -1.7136855
H    3.6447176   0.3723231  -2.0840625
H    3.1324927  -0.9236958  -1.4933816
O   -1.9096774   0.3158490  -1.6853033
H   -2.6113439  -0.2589855  -1.9903945
H   -2.3315467   0.8921990  -1.0483589
O    1.9913139  -2.7100851   1.5556717
H    2.0613596  -1.9724492   2.1613433
H    1.0888128  -3.0138565   1.6508861
O    1.7778366  -0.2926776   2.9903172
H    0.8444253  -0.2998655   3.2013690
H    2.2019696   0.0209504   3.7888158
O   -1.3276246   1.6473845   0.8468064
H   -1.5985403   2.4807860   1.2313812
H   -0.3817484   1.7334684   0.7295079
O   -0.3001968  -1.1144052  -0.3332476
H   -0.9748671  -0.6118603  -0.8276707
H    0.0956382  -1.8147399  -0.8855443
H    0.3839023  -0.5232497   0.0338072
46
   Energy =     -871.1963767584  kJ/mol
O   -0.2424680  -3.4339138   4.0597093
H   -0.5547442  -4.0892651   3.4361313
H   -0.2831100  -3.8725613   4.9092903
O   -0.7438009  -3.2287007  -2.3444646
H    0.0873592  -3.3799444  -1.8948542
H   -0.9962394  -2.3413548  -2.0900178
O    2.9830563  -2.1499047   0.6697069
H    3.9317414  -2.0975931   0.5552022
H    2.8569319  -2.1763804   1.6179911
O   -2.0419552  -5.4807286  -1.7426536
H   -1.6714027  -4.6510028  -2.0428157
H   -2.3679758  -5.8998895  -2.5388106
O   -1.5899291  -0.9918820   3.5971068
H   -2.2890754  -1.1590287   2.9653571
H   -1.2621560  -1.8609133   3.8277594
O    0.8577880  -0.1960065   0.5748911
H    1.7590607  -0.4875086   0.4385635
H    0.8888344   0.3073097   1.3882545
O    0.0042735  -6.4483198  -0.1162469
H    0.2970325  -7.3520659  -0.2319466
H   -0.6781372  -6.3307367  -0.7768081
O   -1.2378837  -5.1825451   2.1537718
H   -0.7603805  -5.7596086   1.5580876
H   -2.1173633  -5.1271124   1.7805504
O   -3.5281768  -4.7504033   0.4374723
H   -3.2040235  -5.1035281  -0.3908264
H   -4.4306246  -5.0636483   0.4950644
O    1.1245826  -3.9798382  -0.3701364
H    2.0139570  -3.7248316  -0.1255221
H    1.0949552  -4.9240154  -0.2168302
O   -2.6887995  -2.1727971   0.8130721
H   -3.1221852  -2.9950900   0.5853388
H   -2.7026185  -1.6621469   0.0038153
O    2.1334487  -1.9920944   3.2273968
H    1.7837956  -1.1188976   3.4038091
H    1.4484714  -2.5897663   3.5264716
O    0.6354485   0.4878313   3.1805815
H   -0.2271075   0.1363793   3.4004223
H    0.7069997   1.2894662   3.6983778
O   -1.3798218  -0.6148885  -1.2216747
H   -0.6278384  -0.2411256  -0.7626828
H   -1.6523148   0.0693803  -1.8327190
O   -0.1967367  -2.4304595   1.2091398
H    0.2228086  -1.5584868   1.0833186
H   -1.1561779  -2.3905823   1.0357384
H    0.2343667  -3.1136025   0.6617358
46
   Energy =     -871.1840330259  kJ/mol
O   -0.6752077  -3.6245606   1.0273361
H   -1.1151564  -4.2453574   0.4468985
H   -1.3846883  -3.2124809   1.5199605
O   -1.6693535  -1.0130239  -4.1478046
H   -1.7444398  -0.1468301  -3.7479027
H   -0.7847926  -1.0330659  -4.5124983
O    2.9659284  -2.5761222  -1.3749935
H    2.6691236  -2.5414046  -0.4658440
H    3.8335853  -2.9772528  -1.3289828
O    1.0995313  -1.3021672  -4.7418118
H    1.5219703  -1.2950531  -5.6005004
H    1.6686445  -0.7660280  -4.1899819
O   -2.3127125  -1.3377832   1.7104510
H   -2.9780429  -1.1462653   2.3711381
H   -2.7318156  -1.1207185   0.8779326
O    0.3952547   1.1623557  -1.0644208
H    0.3558467   0.7563972  -0.1986864
H    1.0923112   0.6901309  -1.5193574
O    0.6647436  -3.2905109  -2.8545182
H    0.7124046  -2.7649832  -3.6528918
H    1.5617155  -3.3023000  -2.5211211
O   -1.5764483  -4.7023115  -1.3746256
H   -0.8435791  -4.8302119  -1.9766185
H   -2.2205374  -4.2089212  -1.8821357
O   -3.2173272  -2.8474627  -2.8982299
H   -3.9946628  -3.1438066  -3.3712850
H   -2.7089923  -2.3653474  -3.5501591
O    2.4510842  -0.1720387  -2.5945823
H    3.2047612   0.4162087  -2.6368564
H    2.7768147  -0.9468299  -2.1369256
O   -2.6888190  -0.9530575  -1.0143699
H   -3.1494690  -1.5344858  -1.6190136
H   -2.6476294  -0.1140192  -1.4728122
O    1.9903161  -2.4352480   1.1393571
H    1.3905979  -3.1408537   1.3808318
H    1.5136834  -1.6325932   1.3501127
O    0.2519218  -0.1455013   1.5577579
H   -0.6351971  -0.4421242   1.7599611
H    0.4759589   0.4473777   2.2748026
O   -1.9213043   1.2222642  -2.4100238
H   -2.2746553   2.1004846  -2.5504638
H   -1.0877656   1.3676781  -1.9629005
O   -0.3249772  -1.9756946  -0.8932206
H   -0.3427054  -2.5485255  -0.1034509
H   -0.0486228  -2.4731890  -1.6858827
H   -1.1853437  -1.5367926  -1.0322177
46
   Energy =     -871.0029353621  kJ/mol
O   -0.9524745  -2.1651486   1.4271530
H   -0.8355993  -1.8075640   2.3071102
H   -0.2501068  -1.7688747   0.9118881
O   -4.9585691   2.9502461   1.2490108
H   -5.7998754   3.3942273   1.1444369
H   -4.5498950   3.0040351   0.3853306
O   -2.8847662   3.8364751   2.8932911
H   -3.6958581   3.7230456   2.3982002
H   -3.0397956   4.6109832   3.4336190
O    1.1301884   1.3035673   2.1667734
H    0.5755919   2.0560605   1.9617664
H    1.9650783   1.6868133   2.4349759
O   -0.3923666  -0.3700559   3.7592679
H    0.2884573   0.1717120   3.3607484
H    0.0035939  -0.6976265   4.5665870
O   -2.6255819   1.1436522   3.3047710
H   -1.8856177   0.7523214   3.7686292
H   -2.5895917   2.0717670   3.5353332
O   -0.2501552   1.1234203  -2.0284316
H   -1.0701777   0.6772781  -2.2390767
H    0.1752072   0.5537880  -1.3877779
O   -3.1520415   2.5636597  -0.7658322
H   -2.4593468   3.1455846  -1.0779038
H   -3.2937205   1.9508957  -1.4871495
O   -3.1469550  -1.2991250   0.0853172
H   -3.9041360  -1.1989104   0.6619325
H   -2.5956183  -1.9469816   0.5236788
O    0.9322340  -0.4694687   0.0249595
H    1.1371957   0.1544844   0.7210374
H    1.7807291  -0.8304190  -0.2312091
O   -0.7308670   3.6301591  -1.2520423
H   -0.3626316   4.3127523  -1.8126853
H   -0.3885217   2.8126209  -1.6129887
O   -0.3207199   3.4876839   1.5599564
H   -0.4177304   3.6622034   0.6240167
H   -1.1648728   3.7326156   1.9384609
O   -3.0018227   0.1810353  -2.2915142
H   -3.1689992  -0.5399284  -1.6847898
H   -3.3554669  -0.1220264  -3.1275409
O   -4.8784506  -0.0119041   1.8440775
H   -5.1553674   0.8574624   1.5553386
H   -4.3900510   0.1476891   2.6514480
O   -2.0413669   0.8530695   0.8421752
H   -2.2699089   1.0046613   1.7786442
H   -2.3450009  -0.0238908   0.5406247
H   -2.3903643   1.5642793   0.2724674
46
   Energy =     -868.2113318182  kJ/mol
O    4.4389170   1.1940002   0.8422750
H    5.3440707   1.3229576   1.1249729
H    4.2844974   1.8920108   0.2060463
O   -0.9661260  -0.8516942  -0.0684493
H   -0.6231969  -0.9658660  -0.9545733
H   -0.3163759  -1.2700624   0.4960365
O    2.5459055  -0.9512539  -3.1272964
H    2.9765863  -1.1270345  -2.2909552
H    2.8346748  -0.0704854  -3.3654358
O    1.2272127  -1.8508680   1.6107112
H    1.5297647  -1.1951026   2.2386326
H    1.1241467  -2.6491520   2.1283707
O    3.1682252   2.9335670  -1.2374903
H    3.2118832   2.8716482  -2.1914878
H    2.6722842   3.7350313  -1.0715121
O    0.1243612   1.8807006  -3.5103970
H   -0.1053755   0.9734852  -3.3103157
H   -0.3011769   2.3931162  -2.8232297
O    2.9703247  -0.9601362  -0.2598281
H    2.5248145  -1.5298527   0.3669054
H    3.6967729  -0.5811860   0.2346627
O   -1.1592808   3.3708163  -1.3667092
H   -1.8884691   3.8512211  -1.7583045
H   -1.5751748   2.7425415  -0.7766634
O    2.3039420   0.3477073   2.7872837
H    3.0773232   0.6910946   2.3402736
H    1.6550928   1.0475367   2.7159768
O   -0.1225898  -0.8415213  -2.7531919
H    0.8064195  -1.0040265  -2.9156266
H   -0.5777357  -1.4641689  -3.3197636
O    0.4755355   2.1358557   1.5696707
H    0.6105798   3.0628832   1.3741349
H   -0.4680005   2.0059251   1.4763477
O    2.7913861   1.9221654  -3.7020011
H    3.1171762   2.1684278  -4.5674877
H    1.8396168   1.9895638  -3.7757850
O    1.0278402   4.4482755  -0.0352717
H    0.2332801   4.3062341  -0.5494213
H    1.0050016   5.3781707   0.1897276
O   -1.9565462   1.5286677   0.5357858
H   -1.7197041   0.6328073   0.2966392
H   -2.8352344   1.4534746   0.9074096
O    1.5344089   1.1276546  -0.5648066
H    2.1101624   1.8251454  -0.9311400
H    2.0263241   0.2954819  -0.4317892
H    1.1036463   1.4206161   0.2603011
46
   Energy =     -868.1984223830  kJ/mol
O   -0.6558856  -3.5648872   1.0337602
H    0.0777584  -3.0330511   0.7259160
H   -1.2051793  -3.6869820   0.2596668
O   -5.1762872   0.0196052  -1.4584672
H   -5.8690066   0.1767693  -2.0997866
H   -5.0962567  -0.9332832  -1.4203867
O   -5.4475218   0.5311463   1.2921648
H   -5.5537843   0.4570881   0.3439692
H   -6.2983721   0.8369905   1.6057958
O   -1.6125003  -0.0177442   3.5694125
H   -0.7304751   0.0954255   3.2157524
H   -1.7213536  -0.9656132   3.6438878
O   -2.0769432  -2.8296942   3.2507797
H   -2.0743448  -3.4988052   3.9349836
H   -1.5138498  -3.1864724   2.5641310
O   -3.8910852  -1.7055827   1.6026544
H   -3.5307664  -2.0955413   2.3988667
H   -4.4849591  -1.0240587   1.9168040
O    1.1698977  -1.7023822  -0.4316580
H    2.0473158  -1.9817070  -0.6923616
H    0.6991852  -1.5885395  -1.2570796
O   -2.5068922   0.5410798  -1.7972489
H   -2.2471643   1.3954618  -1.4531209
H   -3.4619802   0.5809752  -1.8427066
O   -2.0993521  -3.5912387  -1.5283247
H   -2.0457027  -4.4059807  -2.0274925
H   -1.5987573  -2.9599924  -2.0448362
O    0.1386200   0.2499683   1.2858932
H    0.8251080  -0.2067237   0.8000765
H    0.0774438   1.1076657   0.8658170
O   -1.2714582   2.3321349  -0.1137447
H   -1.0579431   3.2582576  -0.2258128
H   -1.8894574   2.3150724   0.6167600
O   -2.9297163   1.7512101   1.8643909
H   -3.8405558   1.4887915   1.7326371
H   -2.6037435   1.1560047   2.5391676
O   -0.6679384  -1.4106329  -2.6772588
H   -0.3625662  -1.3987332  -3.5841532
H   -1.2639910  -0.6645138  -2.6149791
O   -4.7139491  -2.5479982  -0.9750185
H   -4.6085825  -2.5587822  -0.0238966
H   -3.9133202  -2.9515163  -1.3097089
O   -1.9161783  -0.8899343   0.2185278
H   -1.1927447  -0.4644586   0.7163227
H   -2.6708767  -1.1003360   0.8002039
H   -2.1947630  -0.3423546  -0.5395835
46
   Energy =     -867.2794443403  kJ/mol
O   -1.4948403  -0.6496778   3.2815690
H   -1.8250906  -0.4533656   4.1580664
H   -1.6967944  -1.5759652   3.1509648
O   -0.1108158  -5.4369250  -0.5577088
H    0.0773206  -6.3418964  -0.8056660
H    0.3035388  -4.9099249  -1.2406674
O    0.9497121  -0.5930067   2.1348585
H    0.2037190  -0.5987681   2.7342852
H    0.9720028   0.2986857   1.7881035
O    1.1116410  -3.8680019  -2.3956920
H    1.8510272  -3.3729585  -2.0434261
H    0.5558309  -3.2076068  -2.8089773
O   -1.8886373   0.5706545   0.7401584
H   -1.9425688   0.2645200   1.6452685
H   -2.2730201  -0.1376379   0.2239965
O    1.3381348  -0.2780040  -1.8132164
H    1.2856712   0.5285091  -1.3007367
H    2.2657087  -0.5129141  -1.7966273
O    0.8302153  -4.4638721   1.9591183
H    0.6619151  -4.8708320   1.1094655
H    1.6084706  -3.9253132   1.8172579
O   -1.5338353  -3.1157554   2.3651264
H   -2.1216440  -3.6356072   1.8173251
H   -0.7093170  -3.6015539   2.3605710
O   -2.6127553  -4.4775331   0.0550993
H   -1.8349724  -4.9633904  -0.2184837
H   -3.3404997  -5.0764126  -0.1109814
O    3.2540073  -2.1993924  -1.2074510
H    3.2980710  -2.3083195  -0.2576907
H    4.1327140  -2.4205767  -1.5153522
O   -2.1499712  -1.9159244  -0.7352490
H   -2.0484379  -1.9238513  -1.6868158
H   -2.4903400  -2.7848085  -0.5230210
O    2.9778195  -2.4515934   1.6229243
H    3.7227237  -2.5987889   2.2054211
H    2.4838824  -1.7452827   2.0388602
O    0.5965231   1.4634243   0.2230543
H    0.6777529   2.4166527   0.2477247
H   -0.3431587   1.3005548   0.3025705
O   -0.6652730  -1.6947706  -3.2339554
H   -0.0697048  -0.9600282  -3.0879991
H   -0.9369939  -1.6056154  -4.1472299
O    0.3092041  -1.8153607  -0.0426477
H    0.7694756  -1.3344178  -0.7561109
H    0.4766095  -1.4051273   0.8267600
H   -0.6471753  -1.8866048  -0.2227816
46
   Energy =     -866.7022159017  kJ/mol
O   -1.4532057  -0.0022751   1.8768992
H   -2.2822117  -0.1518302   2.3310287
H   -1.1092571   0.8024491   2.2641583
O   -2.7464334   4.3783787  -1.4305849
H   -2.6897276   5.2580436  -1.8031778
H   -1.8377008   4.1302728  -1.2617662
O   -4.1629135  -0.2693920   2.3369981
H   -4.4729530  -0.8287365   1.6250567
H   -4.7198337   0.5075469   2.2916448
O   -4.2368348   2.2936336  -2.6239834
H   -3.7051803   3.0380166  -2.3427562
H   -3.6027868   1.6561586  -2.9517943
O   -0.4572088  -1.5433170  -0.2288642
H    0.2732432  -2.1535181  -0.1291355
H   -0.6371607  -1.2371867   0.6598162
O   -4.6132572  -0.7363301  -0.5095232
H   -4.2639703  -1.3476891  -1.1576669
H   -5.3339804  -0.2957114  -0.9592615
O   -3.5148330   3.1692982   0.8203799
H   -3.5066165   3.8300190   0.1281142
H   -4.4410508   3.0557279   1.0326853
O   -1.0888095   2.7845687   2.2094357
H   -0.7543196   3.3286678   2.9221235
H   -1.9645596   3.1289594   2.0353435
O   -0.4115127   3.3968407  -0.6342593
H   -0.1692021   2.5565269  -1.0228586
H   -0.3832129   3.2417427   0.3096660
O   -6.2859110   1.2462587  -1.2867857
H   -5.6574466   1.7311476  -1.8213571
H   -7.1048047   1.2902474  -1.7800699
O    0.0329430   0.9234513  -1.8151909
H   -0.6882897   0.7862855  -2.4290803
H    0.0544955   0.1249990  -1.2880660
O   -5.9038125   1.9896503   1.3705322
H   -6.2363916   1.7555235   0.5042603
H   -6.6741767   2.2960809   1.8485389
O   -2.6255552  -2.0832480  -1.9555095
H   -2.6174322  -2.9789154  -2.2925039
H   -1.8893002  -2.0498899  -1.3450449
O   -2.3023071   0.3030767  -3.4373975
H   -2.4449696  -0.5906118  -3.1262389
H   -2.1503715   0.2084363  -4.3775092
O   -2.7160199   0.9391593  -0.1364617
H   -2.1006578   0.5687691   0.5240883
H   -3.4634543   0.3343533  -0.3030062
H   -3.0287836   1.8248834   0.1278436
