64
   Energy =    -1236.5235328210  kJ/mol
O    2.9878841   5.2097574   1.4238155
H    2.8444556   4.3459439   1.8099576
H    2.1167400   5.4993838   1.1534901
O    0.8129425   4.2230914  -1.6971195
H    1.1076782   3.3981280  -1.3118695
H    0.0810699   3.9761095  -2.2621096
O    0.2196941   1.6680719   3.1429342
H    0.0952527   1.8495238   4.0742992
H    1.0850842   2.0242063   2.9426355
O    3.9297752   1.0488675  -1.8664725
H    3.8895255   0.0952672  -1.9363127
H    3.8704218   1.3583463  -2.7701048
O    2.4755538   2.5660085   2.0701748
H    2.2803659   2.3114894   1.1685247
H    3.2709486   2.0811524   2.2895216
O    3.3230895   2.3568304  -4.1726704
H    3.6872486   2.3176489  -5.0568108
H    2.4201873   2.0554108  -4.2714891
O    0.8455725   1.2962617  -4.1819269
H    0.1044159   1.7710356  -3.8062569
H    0.8206132   0.4384789  -3.7583270
O    3.2299170  -1.1028637   1.1930446
H    2.3183542  -1.0502282   1.4796350
H    3.1769286  -1.3317003   0.2653176
O    3.3048529   4.8064657  -2.7187852
H    2.3780902   4.7440322  -2.4884284
H    3.4625853   4.0516689  -3.2855776
O   -2.2151158   1.8378199  -0.6164667
H   -3.1445837   1.6641102  -0.4689349
H   -1.9616752   2.4150856   0.1035217
O    0.4553004  -0.8276668   2.0305586
H    0.3326293  -0.0460535   2.5689671
H    0.1043440  -1.5423069   2.5615674
O    5.6233667   2.4466053  -0.2073859
H    5.4435274   2.0262436   0.6333311
H    5.1994412   1.8820571  -0.8534693
O   -1.2524292   2.8666730  -2.9842224
H   -1.7364630   2.5357603  -2.2278763
H   -1.9278601   3.2027928  -3.5730075
O    1.7755522   1.9775304  -0.4937153
H    2.5129064   1.6312484  -0.9959591
H    1.1266283   1.2742263  -0.5043174
O   -1.4172520   3.2992713   1.4290258
H   -0.9005523   2.7885107   2.0519192
H   -0.8762714   4.0657685   1.2401519
O    3.2571290  -1.6312929  -1.6425565
H    3.7113167  -2.4289275  -1.9133771
H    2.4104845  -1.6747525  -2.0865786
O    0.7493228  -1.2091687  -2.7117633
H    0.2021128  -1.8824782  -3.1155787
H    0.2584495  -0.9332861  -1.9379523
O    0.2727900   5.4580839   0.6277146
H   -0.1378025   6.3219001   0.5947514
H    0.3574372   5.1975074  -0.2892293
O    4.7094921   0.9786731   2.0413295
H    5.3188432   0.7017826   2.7253428
H    4.2964825   0.1677267   1.7452887
O   -0.1727276   0.0099413  -0.5098247
H   -0.9940486   0.5011454  -0.5110605
H   -0.1330564  -0.3890041   0.3591517
O    4.5742030   4.7453846  -0.5108217
H    4.1085887   4.7853088  -1.3674401
H    3.9745956   4.9586897   0.2288792
H    5.0034187   3.8787707  -0.3806684
64
   Energy =    -1235.6797359810  kJ/mol
O    0.2279910   1.6219483  -3.3803389
H   -0.0547104   2.0320164  -2.5631637
H    1.0866470   1.2509243  -3.1780957
O   -1.2225161   0.0380811  -0.1336615
H   -0.4424842  -0.4695697  -0.3565786
H   -1.4295767  -0.2218429   0.7637886
O    2.1297321   1.8388088   0.8638559
H    1.3733791   2.1204306   0.3495889
H    1.7695914   1.2255013   1.5041714
O    0.9531845  -1.4215693  -0.9150836
H    1.5185426  -1.6285334  -0.1711835
H    1.4955548  -0.8757609  -1.4840995
O    2.4207886   0.1678797  -2.5753967
H    2.8311070  -0.3648855  -3.2563162
H    3.1544199   0.5701500  -2.1108378
O   -2.2330357  -3.6635366  -1.2004198
H   -1.4247053  -3.8733298  -1.6677955
H   -2.8245104  -4.3868368  -1.4074120
O   -1.2166657  -3.5592316   1.4674077
H   -1.6108965  -3.6240351   0.5977907
H   -0.3582602  -3.9716465   1.3730400
O    4.1011839  -3.2089088  -2.2435925
H    4.3720506  -2.6423796  -1.5214241
H    3.5575314  -3.8799233  -1.8312422
O   -2.7291621  -1.0445937  -2.1860664
H   -2.7075240  -1.9808747  -1.9891886
H   -2.3644283  -0.6269072  -1.4060929
O    1.3032277  -0.1493009   2.8029716
H    0.3946148  -0.4496706   2.7957705
H    1.4647643   0.1047342   3.7113897
O    4.1789141   1.1072126  -0.6551033
H    3.4905599   1.4047294  -0.0605418
H    4.7797484   1.8495077  -0.7171302
O    0.3613723  -2.3175063  -4.6800438
H    0.3021729  -2.9351318  -3.9514249
H    1.2895956  -2.0892145  -4.7262562
O   -1.2411535  -1.0851636   2.4072112
H   -1.9435634  -1.0219928   3.0541122
H   -1.2440192  -2.0037626   2.1388477
O    0.2289151  -3.6613285  -2.2735110
H    0.5458248  -2.9115541  -1.7702637
H    0.8500161  -4.3622660  -2.0766063
O    2.5141727  -2.0734901   1.2616894
H    3.4191147  -1.8706776   1.0254725
H    2.2889836  -1.4246609   1.9281441
O    2.3035630  -5.1996973  -1.2101295
H    2.5586347  -6.1081785  -1.3696648
H    2.0897097  -5.1707153  -0.2777787
O    1.5042390  -4.5645725   1.3516998
H    1.9738610  -3.7433152   1.4960708
H    1.7025191  -5.0933691   2.1242996
O   -0.1825891   2.4398155  -0.6954062
H   -0.7363777   1.7203900  -0.3927573
H   -0.6779233   3.2302375  -0.4815644
O    3.1405955  -1.7878939  -4.3202044
H    3.5061141  -2.3966080  -3.6785545
H    3.7496900  -1.8221677  -5.0575513
O    4.8540085  -1.4622138  -0.0268267
H    5.7582787  -1.5669516   0.2684302
H    4.7736114  -0.5299696  -0.2275958
O   -1.1787640  -0.3739684  -4.0893502
H   -0.5943244  -1.1129650  -4.3433187
H   -1.7957161  -0.6373122  -3.3806855
H   -0.6631916   0.4146864  -3.8355896
64
   Energy =    -1235.5114348749  kJ/mol
O    0.6386744   3.9135275  -0.7407746
H    1.2923353   3.8584986  -0.0439600
H   -0.1835883   3.6656297  -0.3185402
O   -0.7774361   0.3983186   0.2493904
H    0.1170461   0.4408423   0.5869473
H   -1.1759273  -0.3351220   0.7174939
O    1.9989816   3.5623198   3.8670651
H    1.0980115   3.2416558   3.8313050
H    1.9426265   4.3820179   4.3577488
O    3.4688040  -0.6012120  -0.6283620
H    4.1425525  -1.0825697  -0.1485611
H    2.9737718  -1.2775259  -1.0903078
O    2.4988087   3.2295907   1.1719709
H    3.4171468   3.3401608   0.9264498
H    2.4500682   3.5539894   2.0709931
O    1.5621811  -2.2066879  -1.7215898
H    1.2129548  -2.5881852  -0.9163867
H    1.6117478  -2.9410716  -2.3332065
O    0.8341962  -3.0964521   0.7122403
H    0.1016425  -2.6954963   1.1796274
H    1.5569685  -3.0795326   1.3392692
O    5.4733534   1.0496178   2.0951457
H    4.9150442   1.1981895   2.8580799
H    5.3747296   0.1171864   1.9035828
O    0.0612150   0.1225117  -2.3674451
H    0.5803415  -0.6802014  -2.3226054
H   -0.3972636   0.1589421  -1.5282065
O   -0.5704850  -0.2279064   4.1309839
H   -0.8288810  -0.4101227   5.0342447
H    0.3746373  -0.3775667   4.1169514
O    3.7366683   1.5088952   4.3856632
H    3.1779023   2.2833470   4.3235643
H    4.2112837   1.6208627   5.2091040
O    3.8940185   1.7076695  -2.0563813
H    4.3239706   2.2582531  -1.4022788
H    3.8921692   0.8323809  -1.6694476
O   -1.3758608  -1.7266813   1.9562108
H   -2.1892122  -2.2205381   2.0582707
H   -1.2369565  -1.3143447   2.8085813
O    1.7900125   0.5954666   1.1507869
H    2.0610166   1.5132898   1.1537219
H    2.3814683   0.1726391   0.5284941
O   -0.4697176   2.6278106   3.5904000
H   -0.6039952   1.6938645   3.7502917
H   -0.8361200   2.7771710   2.7190263
O    5.1458271  -1.7022402   1.2828274
H    5.9419394  -2.2280389   1.2080468
H    4.5475219  -2.2444824   1.7964960
O    3.0183859  -2.8500718   2.6180598
H    2.7172937  -2.1048686   3.1375469
H    3.0748039  -3.5717679   3.2440175
O   -1.4310958   2.9145267   0.9170853
H   -2.3366252   3.2038029   0.8066902
H   -1.4369121   1.9977705   0.6425395
O    5.0372933   2.9396353   0.2318234
H    5.7885933   3.5278840   0.1585910
H    5.3275179   2.2533865   0.8323926
O    2.0536219  -0.5175706   3.5641227
H    2.6456477   0.0413523   4.0670761
H    1.9982170  -0.0975321   2.7060148
O    1.4464104   2.2567835  -2.4901761
H    0.9151835   1.4384594  -2.4720262
H    1.1149750   2.9090026  -1.8444622
H    2.3933216   2.0679516  -2.3491539
64
   Energy =    -1235.3180080161  kJ/mol
O   -1.9860185   4.7720215  -0.7305927
H   -1.5651177   4.2818868  -0.0245745
H   -2.9235232   4.6704072  -0.5674645
O   -4.4024261   1.7745937  -1.4475505
H   -3.6372764   1.4178289  -0.9968665
H   -5.0696433   1.0937376  -1.3632448
O   -1.8627899   2.3669250   3.5439052
H   -1.7335233   2.8227034   4.3754143
H   -1.5105461   1.4898181   3.6937684
O   -0.4434597  -0.1661373  -2.0200337
H   -0.0445927  -0.9679815  -1.6826878
H   -0.9516744  -0.4518568  -2.7789365
O   -0.9141245   2.9219424   1.0040841
H   -1.0988454   2.8984965   1.9427959
H    0.0334425   2.8026474   0.9429558
O   -2.3400525  -0.6095262  -3.9207516
H   -2.3207283  -1.0703388  -4.7592799
H   -2.9620485  -1.1054295  -3.3887251
O   -3.8418487  -1.9871641  -2.1628315
H   -4.5280841  -1.5504517  -1.6586345
H   -3.3058631  -2.4299837  -1.5051982
O    1.2214959  -0.2880226   1.3890467
H    0.5684138  -0.2812370   2.0885387
H    0.9552795  -1.0093277   0.8192231
O   -3.0165973   2.1517231  -3.8039912
H   -3.6549905   2.0468690  -3.0987884
H   -2.7338874   1.2600850  -4.0062482
O   -5.2960614  -0.1473510   1.9434112
H   -5.0828260   0.7705730   2.1101371
H   -5.9168400  -0.3787336   2.6340249
O   -0.8820676  -0.2181190   3.4009948
H   -0.7136085  -0.7875779   4.1514543
H   -1.5873865  -0.6536987   2.9228244
O    0.8705492   2.2263746  -2.3302782
H    1.2348853   2.3528655  -1.4544298
H    0.5594328   1.3213587  -2.3323255
O   -5.8523749  -0.4953194  -0.7352169
H   -6.7642965  -0.7183478  -0.9209817
H   -5.8121811  -0.4243105   0.2182995
O   -2.1904299   0.8162531  -0.1738235
H   -1.7200194   1.5415819   0.2366196
H   -1.5777408   0.4689922  -0.8217997
O   -4.5372944   2.3371065   2.4432389
H   -4.5260220   2.9612958   1.7179032
H   -3.6615678   2.3965555   2.8245786
O    0.4041602  -2.3214198  -0.4970547
H    1.0345732  -3.0172369  -0.6821744
H   -0.4169812  -2.7814316  -0.3239442
O   -2.2021545  -3.1309885  -0.0512834
H   -2.4674817  -2.5559730   0.6662192
H   -2.4653987  -4.0061475   0.2327070
O   -4.5693177   3.9622818   0.0989009
H   -4.7335879   3.2576374  -0.5274718
H   -5.3220950   4.5459029   0.0063584
O    1.6340765   2.1787910   0.4019148
H    1.6092004   1.2749585   0.7154738
H    2.4869397   2.5076816   0.6852988
O   -2.7213378  -1.0925003   1.6324496
H   -3.6326882  -0.9384238   1.8805465
H   -2.5274359  -0.4069741   0.9934604
O   -1.1784385   3.6404004  -2.8590444
H   -0.3728033   3.1234779  -2.6694957
H   -1.8764094   3.0795743  -3.2469829
H   -1.4981021   4.1037077  -2.0619577
64
   Energy =    -1235.0725271331  kJ/mol
O   -1.2259848   3.8108006   0.7428302
H   -2.1596419   3.6157369   0.6648180
H   -0.9685330   3.4215429   1.5783231
O   -3.0286747   0.4984906  -0.3034358
H   -2.3800148   0.3947295   0.3924989
H   -3.4975112   1.3013777  -0.0766853
O   -1.8619443   1.6789617   5.2148971
H   -1.9901604   2.1715502   6.0253096
H   -1.4529576   0.8600222   5.4940371
O    1.1576256  -0.8839136   0.3149860
H    0.8914465  -1.2796882  -0.5146901
H    1.5385468  -1.6061760   0.8140725
O   -0.4342472   2.2660936   2.8842423
H   -0.8424737   2.2538987   3.7497212
H    0.5060157   2.2669916   3.0624453
O   -0.1011216  -1.7246715  -1.9472659
H    0.2161006  -2.2068065  -2.7106578
H   -0.7697745  -2.2929563  -1.5654192
O   -1.8483719  -3.2499304  -0.5931769
H   -1.4730605  -3.5333006   0.2403061
H   -2.6817907  -2.8440642  -0.3554016
O    1.9032518  -0.6375482   4.0118131
H    1.8863132  -1.4135377   3.4519877
H    1.0951550  -0.6917845   4.5216064
O   -1.0969263   0.9200441  -2.2432062
H   -1.8772318   0.7973542  -1.7029083
H   -0.6894631   0.0547493  -2.2762202
O   -4.5762534  -1.4416524   2.8005848
H   -4.6403908  -1.6330345   1.8651113
H   -5.3690826  -1.8220054   3.1782151
O   -0.6353189  -0.7868329   5.4185503
H   -0.6050984  -1.3326888   6.2040306
H   -1.1588837  -1.2909885   4.7960085
O    2.2451475   1.6239712   0.1359981
H    2.3427739   1.8464388   1.0616485
H    2.0490250   0.6872844   0.1337390
O   -4.2660750  -1.8203558   0.1038207
H   -4.9782011  -2.0209734  -0.5032051
H   -3.9672864  -0.9492100  -0.1563363
O   -1.1219731  -0.0249864   1.5532946
H   -0.8943772   0.7690753   2.0365310
H   -0.3050273  -0.2922783   1.1325739
O   -3.6284136   1.2750513   3.0102691
H   -3.2204971   1.3919551   3.8680504
H   -4.0802459   0.4336986   3.0721111
O    1.8263213  -2.8484620   2.1543874
H    1.0398326  -3.3936865   2.1502742
H    2.5512268  -3.4730980   2.1682858
O   -0.7076304  -3.9383860   1.9921301
H   -1.2070201  -3.3460054   2.5538654
H   -0.9456501  -4.8142854   2.2954418
O   -3.9033499   2.8595646   0.8672941
H   -4.6635381   3.4330777   0.7721736
H   -3.9905903   2.4891915   1.7453967
O    2.2526004   1.8171849   2.9678071
H    2.2488993   0.9319535   3.3314043
H    2.9645591   2.2622264   3.4270500
O   -1.8850525  -1.8956174   3.3007541
H   -1.6304883  -1.2153154   2.6776670
H   -2.8418564  -1.8927149   3.2815382
O    0.2451387   2.6970400  -1.0091618
H   -0.3254796   3.1500744  -0.3600545
H    1.0327623   2.3118187  -0.5808638
H   -0.2524206   2.0224095  -1.5086556
64
   Energy =    -1234.7810534589  kJ/mol
O   -1.4148459   3.2755018  -3.8465420
H   -0.6865944   3.7673080  -3.4675596
H   -2.1247743   3.3707988  -3.2118992
O   -2.0279620   1.4807426  -0.4353092
H   -1.1255898   1.7990049  -0.4184330
H   -2.2253899   1.2706422   0.4772319
O    0.5483074   6.4086973  -0.7240372
H    0.3931652   7.3272159  -0.9433670
H   -0.2725823   6.1141333  -0.3300532
O    2.2311595   0.3004428  -1.2708300
H    3.0614805   0.4086740  -0.8074681
H    1.6952433   1.0373240  -0.9781678
O    0.7449719   4.2609597  -2.4525999
H    0.7513486   5.1326028  -2.0575698
H    1.5862699   4.1959894  -2.9040950
O    0.4914582  -1.5790004  -0.4638537
H    0.7477239  -2.5001061  -0.5056069
H    1.2571551  -1.1021920  -0.7835620
O    0.4864444  -0.3955505   2.1384157
H   -0.3390514   0.0823156   2.2162102
H    0.4237104  -0.8474839   1.2971833
O    4.1946568   3.6154152  -1.0028445
H    3.7314163   4.2593758  -0.4675182
H    4.2373260   2.8329103  -0.4535570
O   -1.4915227  -0.5559997  -2.2255118
H   -0.8277072  -1.0665829  -1.7623649
H   -1.8252862   0.0552148  -1.5691049
O   -1.1833345   3.8043563   2.6234633
H   -1.3265328   4.3135754   3.4209853
H   -0.2314280   3.7503821   2.5409273
O    2.7184795   5.4791453   0.6694090
H    2.0019725   5.9284961   0.2215776
H    3.2384633   6.1831196   1.0565630
O    2.0047321   0.9291168  -3.9436568
H    2.2221090   0.6021505  -3.0709074
H    2.3932577   1.8031000  -3.9760988
O   -1.9299276   1.1597658   2.3337487
H   -2.5962086   0.8371479   2.9402457
H   -1.7756481   2.0642336   2.6057544
O    0.5614286   2.3266075  -0.5431932
H    0.6412807   3.0264708  -1.1910096
H    0.8471020   2.7261733   0.2781406
O   -1.7054673   5.4211944   0.2676561
H   -2.1999572   4.8955241  -0.3608355
H   -1.6305100   4.8626946   1.0411615
O    4.2673609   1.1333372   0.4458969
H    3.8316629   1.0466301   1.2935409
H    5.1374669   0.7595862   0.5840165
O    2.6180136   1.0913974   2.6432063
H    1.8825082   0.5070263   2.4604674
H    2.9052883   0.8476621   3.5229322
O   -3.0478208   3.6904396  -1.5674596
H   -2.9223701   2.8528857  -1.1217951
H   -3.9974418   3.7826568  -1.6420736
O    3.1459698   3.4990900  -3.4812780
H    3.7443601   3.9000112  -4.1113910
H    3.6372439   3.4836605  -2.6601428
O    1.3682212   3.4081440   1.8660314
H    1.9633058   4.1316945   1.6705827
H    1.9219247   2.7478341   2.2822698
O   -0.5392234   0.9002090  -4.0841034
H   -0.9013628   1.8039040  -4.0179522
H    0.4362732   0.9065973  -4.0606259
H   -0.9067205   0.3194296  -3.3914080
64
   Energy =    -1234.6893490857  kJ/mol
O   -1.1375353   1.2456364   2.5380161
H   -0.5506971   0.5072402   2.7000137
H   -2.0099144   0.8543143   2.4971161
O   -2.9522408  -0.7152962  -0.3345192
H   -3.4547905  -1.3642308  -0.8266361
H   -2.0896394  -1.1143491  -0.2225958
O   -0.0788378  -3.3937151   3.7098014
H    0.0322837  -3.6719710   4.6186892
H    0.4671466  -3.9967994   3.2057760
O    1.3005756  -0.6893732  -1.8641325
H    0.7708509  -0.3889249  -2.6023559
H    0.6653143  -1.0386796  -1.2394091
O    0.4680028  -0.9844070   2.4628387
H    0.3908509  -1.7164795   3.0743685
H    1.4080986  -0.8129117   2.4112580
O   -0.7249620  -0.0223907  -3.5880154
H   -0.7219821   0.2774508  -4.4968264
H   -1.1478015  -0.8803230  -3.6197969
O   -1.6412551  -2.5529012  -3.4487044
H   -2.3473071  -2.7965507  -2.8503927
H   -0.9509129  -3.1935092  -3.2787038
O    3.3257905  -2.9077744   0.6317148
H    3.1549457  -2.9895670  -0.3063541
H    2.7331822  -3.5389730   1.0394586
O   -1.9200505   1.5456156  -1.5389704
H   -1.4851928   1.1749096  -2.3066469
H   -2.4441935   0.8254448  -1.1889996
O   -3.0562116  -4.6637905   0.4942069
H   -3.5373685  -5.4484674   0.7561639
H   -3.0120088  -4.1328638   1.2892002
O    1.4122201  -4.7532657   1.8186281
H    1.7791924  -5.6281450   1.9442024
H    0.7811799  -4.8576741   1.1067725
O    3.0347483  -0.4719232   1.7298775
H    3.8135252  -0.2570468   2.2428940
H    3.2482138  -1.3031592   1.3064032
O   -3.7910971  -3.0519649  -1.6095110
H   -4.6362347  -3.2667966  -2.0037711
H   -3.6855775  -3.6910665  -0.9050495
O   -0.4302050  -1.6909560  -0.0098287
H   -0.4099944  -2.6472792  -0.0396378
H   -0.1071413  -1.4712522   0.8637910
O   -2.7782096  -3.2193502   2.6956147
H   -1.9019467  -3.2619033   3.0779809
H   -2.9774470  -2.2841674   2.6557548
O    2.6564364  -2.9553228  -2.1797364
H    2.2814187  -2.0756318  -2.2165691
H    3.4336126  -2.9083304  -2.7361896
O    0.4388563  -4.4581051  -2.7686783
H    1.2872102  -4.0224378  -2.6890484
H    0.5924261  -5.1709098  -3.3884985
O   -3.3924538  -0.4567557   2.3015438
H   -4.2535353  -0.1738977   2.6087593
H   -3.4772932  -0.4922103   1.3489702
O    2.0100328   1.3824613  -0.1716737
H    2.4245071   0.8889588   0.5357990
H    1.8864764   0.7411662  -0.8711919
O   -0.3970916  -4.4529141  -0.1479334
H   -1.3033224  -4.7369420  -0.0299285
H   -0.1932369  -4.6725118  -1.0568181
O   -0.3377666   2.2320351   0.3353388
H   -0.6599155   1.8846008   1.1883893
H    0.5736959   1.9350570   0.1530597
H   -0.9405439   1.9948261  -0.3944400
64
   Energy =    -1232.1892650124  kJ/mol
O   -2.2960145  -0.2766302   3.3057173
H   -2.3844601  -0.3100516   4.2580364
H   -2.1213319   0.6443766   3.1131462
O   -0.5899987  -1.9142566   1.7001083
H    0.0625350  -1.3249395   1.3222771
H   -1.0238635  -1.3913896   2.3740688
O   -3.3702987   4.8308601  -0.6848402
H   -2.4245609   4.7724619  -0.5505981
H   -3.5698470   5.7614517  -0.5846856
O    2.4078999   2.2305942   1.3131888
H    3.1716351   2.0450933   1.8592191
H    2.0066365   1.3748269   1.1631843
O    0.3484560   3.8509820   2.1379244
H    0.6223882   4.5040218   2.7816258
H    1.1334388   3.3273389   1.9783900
O    2.0256009  -0.0828047  -2.1495383
H    1.2877915  -0.1342735  -2.7568598
H    2.6858171  -0.6655968  -2.5241303
O   -4.7226321   0.8875031  -2.0990275
H   -4.4413634   1.7396177  -2.4316532
H   -3.9409785   0.3381928  -2.1549469
O   -1.9437513   2.1682767   2.1861943
H   -1.2293907   2.7575772   2.4275762
H   -1.7254283   1.8764253   1.3013163
O   -3.6879097   3.3821713  -2.9996463
H   -4.1951387   3.8164642  -3.6851824
H   -3.6937481   4.0001050  -2.2689103
O   -0.2901859  -0.0136686  -3.6913435
H   -0.2795472  -0.2108844  -4.6277430
H   -0.5453279   0.9074277  -3.6430188
O   -1.0356163   2.4590707  -2.9846034
H   -1.8791897   2.8591764  -3.1947237
H   -0.4076449   3.1789215  -3.0422047
O    0.9581869   4.3276443  -2.5151197
H    1.6838129   3.7757053  -2.2241188
H    1.3744097   5.0212434  -3.0265199
O    2.7664062   2.6342937  -1.5459746
H    2.5806520   1.7352394  -1.8162484
H    2.7598140   2.6035196  -0.5894911
O   -0.7825951   4.2226925  -0.3931028
H   -0.1249319   4.4820482  -1.0381338
H   -0.3346228   4.2965944   0.4493405
O   -4.3982776  -1.0077393   1.5857372
H   -3.8917746  -1.5804965   1.0101895
H   -3.7829263  -0.7534082   2.2731306
O   -2.3486612  -0.5063712  -1.8395302
H   -1.7149237  -0.6769849  -2.5360351
H   -2.3841289  -1.3231394  -1.3420535
O   -4.4021853   3.1533724   1.3819508
H   -3.5743488   2.9172271   1.8000099
H   -4.1557346   3.7704678   0.6932516
O   -1.1782392   1.4117154  -0.2850865
H   -1.6418997   0.7943666  -0.8505516
H   -1.0636551   2.1929254  -0.8258570
O    1.0286228   0.0938398   0.4777014
H    1.4715572  -0.2044293  -0.3164623
H    0.2707952   0.5843322   0.1599504
O   -2.5642027  -2.4700441   0.0262382
H   -1.8010314  -2.3849973   0.5973667
H   -2.6793495  -3.4139776  -0.0813823
O   -5.3310373   1.0123341   0.3669077
H   -5.0011639   1.8413023   0.7621050
H   -5.1262368   0.9678653  -0.5861216
H   -4.9860544   0.2319903   0.8404433
64
   Energy =    -1231.6287395312  kJ/mol
O   -0.5713815   2.8648877   2.7141846
H    0.2221616   3.3198278   2.4328128
H   -0.2527053   2.0840645   3.1665251
O    0.8101997  -0.5052319   1.3135234
H    1.2854723   0.1945583   0.8660181
H    1.3095527  -1.2977740   1.1176284
O    4.1456573   3.6936764   2.7104003
H    4.5350570   4.1586293   3.4506962
H    4.0729766   2.7870018   3.0079064
O    0.8614727   1.9972240  -2.3922347
H    1.5301111   2.3222628  -2.9948323
H    1.3304961   1.8472897  -1.5716325
O    1.7077636   3.8229605   1.5042356
H    2.5024163   3.9903741   2.0105467
H    1.6145730   4.5922189   0.9426234
O   -0.2156425  -0.4640891  -2.5409064
H    0.0759729   0.4282356  -2.7268322
H   -0.6946918  -0.7284583  -3.3260637
O    2.3751115  -1.6042202  -2.1064662
H    2.9397538  -0.9185832  -2.4627417
H    1.4856428  -1.2979754  -2.2822813
O    3.7141236   4.8647967  -1.8000509
H    4.2030388   4.4638518  -1.0816803
H    4.2786323   5.5733867  -2.1084038
O   -1.5448161  -0.0724082  -0.0544219
H   -1.2910922  -0.2106040  -0.9667691
H   -0.7923328  -0.3766193   0.4526044
O    4.6678893  -0.9228701   1.6184918
H    5.3802901  -1.4479519   1.9826696
H    4.0509645  -1.5653266   1.2684850
O    5.1572664   3.7454745   0.0758603
H    5.1980169   2.8000972  -0.0671516
H    4.9030483   3.8385469   0.9937720
O   -0.8697853   3.8441064  -1.3111240
H   -0.3184513   3.2606513  -1.8321444
H   -0.2790892   4.5407760  -1.0255002
O    2.6676801  -2.3767139   0.4227842
H    2.5797009  -3.3292347   0.4513313
H    2.6189624  -2.1590396  -0.5078585
O    2.0199161   1.5651560   0.0036758
H    1.9554469   2.3585081   0.5349830
H    2.9599874   1.4024958  -0.0715496
O    3.6819440   1.1525151   3.4032009
H    3.9512895   0.4183365   2.8515796
H    2.7596911   0.9831541   3.5945584
O    3.2167564   2.8868525  -3.6400632
H    3.2623969   3.2622857  -4.5191639
H    3.4690323   3.6044411  -3.0593096
O    4.2988700   0.3849250  -2.9889490
H    4.0159740   1.2361324  -3.3225162
H    4.9248312   0.0681325  -3.6398456
O    0.8725404   0.6553311   3.7274739
H    0.5801664   0.1735840   4.5009649
H    0.7717317   0.0347331   3.0059845
O    1.3174828   5.6038836  -0.5734349
H    1.2064930   6.5542583  -0.5555357
H    2.1144093   5.4649730  -1.0847697
O    4.6720643   1.0343926  -0.3167424
H    4.7688337   0.6549782  -1.1899730
H    4.8929651   0.3203640   0.2809341
O   -1.8202970   2.3774366   0.5618483
H   -1.3712362   2.5603612   1.4086473
H   -1.4861446   2.9564675  -0.1489619
H   -1.7451489   1.4358842   0.3168639
64
   Energy =    -1230.9347715495  kJ/mol
O    4.4080489   3.6532638  -1.0914336
H    4.4051645   2.9911812  -0.4004274
H    3.6668670   4.2214366  -0.8824353
O    0.5942867   3.2289987  -1.6635999
H    0.8801628   2.4146200  -1.2501832
H   -0.3576361   3.2267667  -1.5651667
O    2.9307598   2.0393645   3.1810440
H    3.4169853   2.4117173   3.9164279
H    2.3022916   2.7196063   2.9399006
O    1.9910829  -0.9361056  -2.4094655
H    1.7028356  -1.7820049  -2.0670927
H    1.3950045  -0.7556291  -3.1360809
O    3.9770315   1.5515122   0.6352762
H    3.8579650   1.6730271   1.5770344
H    4.5635347   0.7987822   0.5627315
O    0.2620901   0.1498902  -4.2036237
H   -0.5035448   0.2363152  -3.6360101
H   -0.0893923  -0.1730585  -5.0330907
O   -1.7010144   0.2388669  -2.3870069
H   -1.8748628   1.0366665  -1.8878639
H   -1.6251622  -0.4471708  -1.7240967
O    3.1363176  -2.1469942   0.9583211
H    2.4067034  -2.4588675   0.4232984
H    2.7215584  -1.6518812   1.6645004
O    1.7278058   2.5706485  -4.0898113
H    1.2926780   1.7441550  -4.2981945
H    1.2326776   2.9227152  -3.3503869
O   -1.3671487   2.5151805   1.5699618
H   -1.0478035   1.6155552   1.6373719
H   -0.6077360   3.0561508   1.7855880
O    1.9089841  -0.5733523   3.0902502
H    1.8802832  -0.9949672   3.9488936
H    2.2632265   0.2987478   3.2628913
O    5.1962826  -0.7678415  -0.0683940
H    6.0294628  -1.1817356   0.1560022
H    4.5316692  -1.3797366   0.2473980
O   -2.0124543   2.7142656  -1.0116202
H   -1.9216737   2.6954123  -0.0591210
H   -2.8280821   3.1906218  -1.1655272
O    1.5535414   0.9576618  -0.5049172
H    2.4173054   1.1245284  -0.1281966
H    1.7081806   0.2907104  -1.1735829
O    1.1230722   3.9271416   2.2561250
H    1.4561099   4.3446380   1.4620004
H    0.9059871   4.6558017   2.8373132
O    1.0838642  -3.0397259  -0.8559226
H    0.1807920  -2.7871946  -0.6647688
H    1.0398464  -3.9813230  -1.0211760
O   -1.3038196  -1.7801494  -0.3301964
H   -2.1160753  -2.1946393  -0.0398689
H   -1.0383231  -1.2302907   0.4067013
O    1.9969214   4.9048753  -0.1715480
H    1.3919046   4.4568141  -0.7623500
H    1.8869277   5.8335987  -0.3745882
O    4.5896607  -0.1413959  -2.7725320
H    3.7364483  -0.5747785  -2.7648155
H    4.9594989  -0.3242992  -1.9090406
O   -0.1792883  -0.0041921   1.3272170
H    0.4762146   0.3064798   0.7029973
H    0.3297327  -0.3067281   2.0790287
O    4.1078357   2.3101413  -3.2434848
H    4.2380603   2.8520711  -2.4425233
H    4.3208685   1.3727605  -3.0757952
H    3.2036244   2.4105745  -3.5963316
64
   Energy =    -1230.3667738645  kJ/mol
O   -1.7349924   4.5862426  -0.5120317
H   -2.6374135   4.3233110  -0.3321583
H   -1.2455467   4.3094696   0.2623653
O   -4.1026893   1.6810399  -1.8417400
H   -4.7993714   1.0304289  -1.9265373
H   -3.4310331   1.2463125  -1.3166292
O   -1.9635975   1.6230667   2.0854272
H   -1.3627775   2.3569291   2.2131477
H   -1.6379222   0.9413155   2.6727961
O   -0.1879634  -0.2090227  -2.1265123
H   -0.6211834  -0.3725701  -2.9640229
H    0.1689497  -1.0593926  -1.8709045
O   -0.1702070   3.6971994   1.7053290
H    0.6146180   3.2317786   1.4167384
H    0.1587398   4.3912576   2.2762305
O   -1.8232799  -0.4333414  -4.2944298
H   -1.6767174  -0.8194773  -5.1577199
H   -2.5043291  -0.9781057  -3.9004057
O   -3.5288840  -1.9951293  -2.9259770
H   -4.2549140  -1.5899297  -2.4521152
H   -3.0731877  -2.5171864  -2.2659402
O    0.5439697  -0.3573256   0.9991055
H    0.6706481  -1.1652817   0.5021037
H    0.0910628  -0.6340012   1.7954579
O   -2.4786161   2.3071819  -3.9530513
H   -3.1763532   2.1177187  -3.3260602
H   -2.1763464   1.4466836  -4.2429252
O   -5.5236872  -0.5847535   1.1270531
H   -6.2554173  -0.8215120   1.6965861
H   -5.2900409   0.3041849   1.3936038
O   -1.2962019  -0.9091848   3.0565452
H   -1.9724623  -1.3621062   2.5531713
H   -1.2747282  -1.3676046   3.8963318
O    1.2312083   2.1320499  -2.1099380
H    0.8793576   1.2443494  -2.1735002
H    1.5067629   2.2161538  -1.1973333
O   -5.6767389  -0.6009795  -1.6129051
H   -5.7706058  -0.6484510  -0.6617024
H   -6.5538551  -0.7824739  -1.9499189
O   -2.2065889   0.4257262  -0.3595469
H   -1.8847453   0.9342618   0.3845361
H   -1.4242272   0.2364132  -0.8771587
O   -4.7573849   1.8224355   1.9070013
H   -4.8434211   2.5348901   1.2738683
H   -3.8248970   1.8032404   2.1213589
O    0.4822900  -2.5684486  -0.8201542
H    1.1290404  -3.2521848  -0.9935614
H   -0.3552452  -3.0308597  -0.7964457
O   -2.1481351  -3.4568312  -0.8096399
H   -2.4086793  -4.3747964  -0.7367841
H   -2.5458627  -3.0334436  -0.0491092
O   -4.4085314   3.7509985  -0.1715971
H   -4.4907845   3.1154792  -0.8823720
H   -5.0299642   4.4434127  -0.3957291
O    1.7630746   2.0196402   0.6834409
H    2.6824999   2.0153943   0.9489413
H    1.4550196   1.1332427   0.8711981
O   -2.9911694  -1.7254257   1.0670488
H   -3.9225017  -1.5724059   1.2253410
H   -2.7158292  -0.9876528   0.5232380
O   -0.7395436   3.6283253  -2.6622999
H   -1.1298908   3.9972962  -1.8476373
H    0.0410305   3.0775462  -2.4634731
H   -1.4015709   3.1315915  -3.1791761
64
   Energy =    -1229.9971371842  kJ/mol
O    1.8699520   4.0735102   1.4995311
H    1.9568206   3.1305766   1.3610342
H    0.9586225   4.1939837   1.7656440
O   -1.4412471   4.0879414  -0.6128035
H   -0.9482992   3.3046752  -0.8564173
H   -2.3104488   3.9511120  -0.9891243
O   -1.6956027   1.1280936   1.9795905
H   -2.3351135   1.1307776   1.2676424
H   -1.4424381   2.0457218   2.0781676
O    0.0934911   1.9979964  -1.3687406
H    0.7176947   1.8004189  -0.6707548
H   -0.4197076   1.1960829  -1.4657625
O    1.8761491   1.4732766   0.6293032
H    1.5693794   0.7482665   1.1734575
H    2.6964558   1.1583275   0.2501526
O   -0.2610955   4.4773729  -4.4690958
H   -1.0797737   3.9825516  -4.4968301
H   -0.2513429   4.9712262  -5.2887696
O   -2.4783599   2.7798178  -4.3598844
H   -2.1016679   1.9002188  -4.3760103
H   -3.0630195   2.8043687  -5.1171305
O    2.4701278  -1.0152825  -2.2239999
H    2.0244917  -0.7659268  -3.0333709
H    1.7726782  -1.3456244  -1.6580587
O    0.2815053   5.7822984  -1.9430696
H   -0.4187615   5.3295385  -1.4735102
H    0.1987289   5.4797855  -2.8472185
O   -3.5532143   0.8731791  -0.2411918
H   -3.7496338   1.6147704  -0.8133045
H   -4.4093587   0.5063783  -0.0213618
O    0.4069290  -0.5086107   1.8845116
H   -0.3882186   0.0191822   1.9554073
H    0.5402555  -0.8609740   2.7642362
O    3.6918715   3.3921726  -2.1639467
H    3.0507846   3.1207542  -2.8205980
H    3.9300395   2.5827970  -1.7122406
O   -3.7199818   3.1032981  -1.9317962
H   -3.3786395   2.9650823  -2.8151042
H   -4.5313106   3.5938202  -2.0621227
O    1.5289663   2.5097891  -3.6328841
H    1.0024364   2.3259464  -2.8551828
H    1.0510142   3.2028883  -4.0878856
O   -1.4446208  -0.2321474  -1.6593063
H   -0.9941514  -0.9795057  -1.2663888
H   -2.2276781  -0.1143583  -1.1219068
O    1.2449741   0.0155147  -4.6015408
H    1.7017965  -0.2405522  -5.4025366
H    1.4878737   0.9316716  -4.4692245
O   -1.5617961   0.3311523  -4.3814721
H   -1.6154093  -0.0280619  -3.4960671
H   -0.6498079   0.1984958  -4.6394081
O   -0.9167938   3.8845187   2.0176230
H   -1.2768907   4.1373886   1.1677769
H   -1.3483906   4.4656562   2.6436060
O    3.9662960   0.8236213  -0.9746747
H    3.5302220   0.1531700  -1.5002085
H    4.8343744   0.4621258  -0.7968763
O    0.3420618  -1.9436765  -0.4559838
H    0.3896086  -1.6001403   0.4359654
H    0.3015520  -2.8934115  -0.3454685
O    2.4417723   5.0955326  -0.7519502
H    2.2317601   4.7354222   0.1303201
H    2.9502353   4.4551160  -1.2844139
H    1.6345919   5.3830347  -1.2188420
64
   Energy =    -1229.5302936129  kJ/mol
O   -1.5975693   1.5050408   1.2874919
H   -2.2311404   0.8688936   1.6187860
H   -0.7690638   1.2529519   1.6947772
O   -2.3363341  -2.2091514   0.2436759
H   -1.3933196  -2.1283817   0.3852778
H   -2.5019397  -3.1515272   0.2624855
O    1.1533480  -0.9380166   4.4310219
H    1.9170070  -1.4620361   4.1900246
H    1.3391744  -0.6381507   5.3206287
O    1.6130193  -1.4719178  -1.7689495
H    2.4373507  -1.9578125  -1.7842919
H    1.0737975  -1.8930188  -2.4381020
O    0.7854563   0.3739082   2.0774614
H    0.9485033   0.1083871   2.9823180
H    1.6001270   0.7922185   1.7996496
O   -0.3519227  -2.6589765  -3.2149763
H   -0.4092086  -3.4829416  -2.7316015
H   -0.4187972  -2.9151560  -4.1346236
O   -0.2291046  -4.8553219  -1.6779240
H   -0.8085438  -4.9511602  -0.9223338
H    0.6494065  -4.9980606  -1.3262208
O    4.4133962  -1.2086049   0.9981252
H    5.3568702  -1.2180263   1.1581855
H    4.2867813  -1.8211359   0.2738147
O   -2.2159755  -0.8054509  -2.1228688
H   -2.4394814  -1.3419171  -1.3625397
H   -1.6208168  -1.3520455  -2.6355790
O   -0.9009431  -4.7622745   2.9853736
H   -1.0341837  -5.3891751   3.6960731
H   -1.1003050  -3.9114186   3.3754381
O    3.1291512  -2.4007374   3.3761444
H    3.5795289  -1.9491677   2.6626348
H    2.6491592  -3.1087096   2.9469194
O    1.3704097   1.2526367  -1.6003216
H    1.9126310   1.4385780  -0.8339841
H    1.5645640   0.3407094  -1.8160621
O   -2.0832450  -4.9671998   0.5169164
H   -1.7596027  -5.0207154   1.4159398
H   -2.7525305  -5.6490185   0.4618576
O    0.3438599  -1.8991775   0.6280564
H    0.5131275  -1.1045069   1.1337226
H    0.7770066  -1.7461731  -0.2114820
O   -1.2945450  -2.3628890   4.0325881
H   -1.8480331  -1.7407286   3.5609753
H   -0.4876040  -1.8798419   4.2096843
O    3.9119728  -2.9351165  -1.1607163
H    4.6204761  -3.1630439  -1.7623169
H    3.5165376  -3.7745883  -0.9266875
O    2.4064341  -5.0994940  -0.4558153
H    2.7583352  -5.9879101  -0.4035308
H    2.1286745  -4.8984721   0.4376561
O   -2.9637696  -0.7079657   2.3823174
H   -3.8759312  -0.6359898   2.6627315
H   -2.9898491  -1.2994515   1.6304427
O    3.0594672   1.2344565   0.7424696
H    3.6318105   0.4675786   0.7556090
H    3.6426359   1.9721584   0.9201249
O    1.4973418  -4.0494086   1.8000167
H    0.8043859  -4.4903542   2.2911690
H    1.0684797  -3.2869631   1.4119377
O   -1.1571534   1.3158847  -1.2014616
H   -1.3568164   1.4078734  -0.2507470
H   -0.1951086   1.3268811  -1.3643563
H   -1.5707791   0.5147591  -1.5746870
64
   Energy =    -1229.4773171236  kJ/mol
O    0.0836827   0.5807750  -2.4148763
H    0.8928292   0.1829517  -2.0941430
H   -0.1822583   1.1794912  -1.7172621
O   -1.7121199  -0.0139287   0.9982521
H   -0.9956183  -0.6479006   0.9746616
H   -1.9675928   0.0252472   1.9196913
O    1.7808905   1.9202948   1.7037763
H    1.0616951   2.0429152   1.0844433
H    1.9717632   2.8005458   2.0271602
O    0.3087201  -1.7818839   0.6753600
H    0.7807685  -1.9207438   1.4961764
H    0.9756809  -1.4676860   0.0652008
O    2.0958006  -0.8280979  -1.1751192
H    2.4567736  -1.5621180  -1.6718728
H    2.8591929  -0.4068085  -0.7806591
O   -3.1878757  -3.7827828   0.7649881
H   -2.9014295  -3.5116563   1.6369343
H   -3.9645787  -4.3189292   0.9235149
O   -1.7074809  -2.9162519   2.8179172
H   -1.7865394  -2.1156889   3.3362800
H   -1.0964022  -3.4625585   3.3118637
O    3.3537605  -4.2412799   0.0285249
H    2.6794438  -4.7015839   0.5277929
H    3.6441551  -3.5381137   0.6091105
O   -3.2116997  -1.4251216  -0.8393377
H   -2.8476979  -0.8721251  -0.1482886
H   -3.3261697  -2.2808824  -0.4265165
O    0.7501925   0.3368585   3.9362274
H    1.1780034  -0.5023049   3.7670122
H    1.0514148   0.9066971   3.2288376
O    3.8478976   0.4589449   0.5757409
H    3.1967094   1.0232996   0.9920450
H    4.5561274   1.0526383   0.3271652
O   -0.1843900  -3.5516004  -2.7465702
H   -0.3708946  -3.9382471  -1.8912506
H    0.7662235  -3.4418200  -2.7581219
O   -1.8364524  -0.2722642   3.7437424
H   -0.9525655   0.0331302   3.9470391
H   -2.3850048   0.1063610   4.4304624
O   -0.5985694  -4.2232904  -0.1073048
H   -0.3564534  -3.3565133   0.2181620
H   -1.5243691  -4.3139971   0.1174586
O    1.7296098  -2.1101772   3.0016592
H    2.6585631  -2.2158196   2.7973635
H    1.4778568  -2.9386254   3.4092685
O    1.1762516  -5.6069844   1.3265002
H    0.4661333  -5.2717096   0.7795321
H    1.2067314  -6.5436394   1.1325936
O    0.5323836  -4.4874157   3.7503413
H    0.6262610  -5.0441348   4.5230652
H    0.7473289  -5.0601817   3.0144141
O   -0.3823168   2.0445375  -0.0029496
H   -0.9813171   1.4266046   0.4156299
H   -0.8848339   2.8559931  -0.0727168
O    2.6199326  -3.2195620  -2.3392769
H    3.2316440  -3.4937807  -3.0222590
H    2.8984934  -3.7007745  -1.5603741
O    4.2178420  -2.0571019   1.7747170
H    4.2148091  -1.1696109   1.4166642
H    5.0851305  -2.1544497   2.1673815
O   -1.5129834  -1.3847923  -2.7337266
H   -2.1827609  -1.4102785  -2.0245480
H   -0.9227104  -0.6138963  -2.6363474
H   -1.0054352  -2.2173233  -2.7720996
64
   Energy =    -1229.2172177657  kJ/mol
O    3.0167634   5.4882547   0.8507395
H    2.0845821   5.7044375   0.8631594
H    3.0690502   4.6276931   1.2661322
O    0.1125966   4.1993853  -1.4366121
H    0.5841978   3.4120455  -1.1654301
H   -0.7396143   3.8790080  -1.7314784
O    1.3064432   1.7060796   3.4557471
H    1.3373137   1.7002011   4.4122322
H    1.3248184   0.7815099   3.2094048
O    4.2310739   1.3888651  -3.7401095
H    3.5271292   1.8413637  -4.2043919
H    4.8395700   1.1215450  -4.4286759
O    2.9766773   2.8386022   1.5671280
H    2.5867371   2.5035074   2.3742894
H    3.8339726   2.4157634   1.5212667
O    1.9798283   2.6674810  -4.6313454
H    1.7685292   2.7632509  -5.5598022
H    1.2316615   2.1986850  -4.2621190
O   -0.1631406   1.3315465  -3.6917718
H   -0.8444350   1.7393735  -3.1575748
H   -0.0603682   0.4551103  -3.3214360
O    3.9078419  -0.7357762   0.6017900
H    3.5385495  -0.6554891  -0.2774303
H    3.1458055  -0.7779581   1.1791742
O    2.0384541   5.0941693  -3.1717169
H    2.1171799   4.3515477  -3.7701872
H    1.2551970   4.9044219  -2.6556205
O   -2.3101357   1.6503627   0.5828537
H   -3.1571120   1.4991741   1.0019294
H   -1.8484597   2.2384962   1.1801856
O    1.4540925  -0.7619280   2.2199214
H    1.3034568  -1.6108638   2.6352142
H    0.7587451  -0.6876645   1.5666005
O    5.2748063   2.9709690  -1.6118693
H    4.9711273   2.4001578  -2.3174222
H    5.2669082   2.4148288  -0.8330902
O   -2.1058650   2.6385825  -1.9937463
H   -2.3091233   2.2923575  -1.1250314
H   -2.9574889   2.8645999  -2.3672487
O    1.4093081   1.9897662  -0.4946101
H    1.9747020   1.4716772  -1.0671176
H    1.9805440   2.2637640   0.2226528
O   -0.8940894   3.1554227   2.2500236
H   -0.4975919   3.9553514   1.9054149
H   -0.1724810   2.6951056   2.6780900
O    2.7752367   0.0282851  -1.8455882
H    3.3202879   0.2593260  -2.5975128
H    2.0794686  -0.5170673  -2.2121245
O    0.2888554  -1.1099903  -2.3037899
H   -0.0468401  -0.9517191  -1.4216844
H   -0.0438414  -1.9769585  -2.5351557
O    0.1937174   5.4536146   0.9434177
H   -0.3152259   6.2573225   1.0477323
H    0.0122130   5.1692126   0.0478604
O    5.2402328   1.5421779   0.8176754
H    6.1024855   1.4565107   1.2239175
H    4.8990492   0.6485481   0.7881644
O   -0.1944769  -0.0825208   0.1777856
H    0.3205086   0.7021264  -0.0092171
H   -1.0682402   0.2478669   0.3857111
O    3.9344375   5.1448284  -1.4882129
H    3.2186827   5.1475146  -2.1514424
H    3.5866603   5.3048624  -0.5906463
H    4.4499628   4.3172009  -1.5263194
64
   Energy =    -1229.0441694307  kJ/mol
O   -4.8719281   1.0774146  -0.4404592
H   -5.2498397   0.1985724  -0.4663559
H   -4.1255531   1.0002383   0.1535268
O   -3.7338028  -2.1207364  -2.3531761
H   -3.4747561  -3.0043546  -2.6138771
H   -2.9672295  -1.7697266  -1.9003971
O   -2.2661815  -1.1089473   2.9206411
H   -2.6060111  -1.0774093   3.8147174
H   -2.7586549  -1.8143947   2.5015169
O   -0.0994986   0.5134889  -2.8156150
H   -0.5618990  -0.0446183  -2.1906721
H    0.8210002   0.4452834  -2.5628675
O   -2.4737609   0.6607879   0.8545300
H   -2.4475893   0.2187493   1.7029216
H   -1.8977209   1.4176308   0.9604452
O   -1.0520219  -0.7733046  -4.9833032
H   -0.7122352  -0.5561098  -5.8511872
H   -0.5646379  -0.2062582  -4.3860039
O   -0.2946096  -3.3132041  -3.8818938
H    0.4353012  -3.0760216  -3.3102068
H   -0.5397622  -2.4934870  -4.3106307
O    1.5201327   0.8938111   0.8800937
H    1.8657389   0.5440519   0.0590723
H    2.2964897   1.1515226   1.3767886
O   -3.7240838  -0.1188581  -4.2517986
H   -3.8275938  -0.9018919  -3.7114330
H   -2.8622187  -0.2182883  -4.6557212
O   -2.0372577  -4.7781704  -0.0408357
H   -2.0669360  -5.6850638   0.2633267
H   -2.1808390  -4.8369984  -0.9851741
O    0.4395883  -1.4888194   2.2149467
H   -0.4196796  -1.3192077   2.6006173
H    0.7234658  -0.6391283   1.8783613
O   -1.5268718   2.7805850  -2.2035748
H   -1.3149541   2.9160544  -1.2802167
H   -0.9205638   2.0983470  -2.4913129
O   -2.3856412  -4.5192799  -2.7618881
H   -2.6535178  -5.2333047  -3.3400420
H   -1.6037052  -4.1552945  -3.1765470
O   -1.5736420  -0.9853481  -1.1311572
H   -1.8780556  -0.4303245  -0.4134300
H   -1.0548724  -1.6667808  -0.7040987
O   -3.6397396  -2.9234782   1.5153812
H   -3.1852693  -3.5513439   0.9540500
H   -4.3050057  -2.5329587   0.9490184
O    2.3605013  -0.1135123  -1.5950246
H    3.2221187   0.1207712  -1.9393761
H    2.3153372  -1.0648681  -1.6884781
O    1.7808292  -2.7580995  -1.9072861
H    1.2521183  -2.9680911  -1.1377281
H    2.4587224  -3.4333964  -1.9242017
O   -5.4449973  -1.6852629  -0.3384970
H   -5.0295500  -1.9800799  -1.1486437
H   -6.3404091  -2.0186190  -0.3929279
O   -0.6102315   2.6858043   0.5507261
H   -0.4722176   3.4962713   1.0405695
H    0.2153002   2.2095287   0.6373875
O   -0.0250766  -2.8949187   0.0108779
H    0.1767122  -2.5475121   0.8794636
H   -0.5738519  -3.6604442   0.1801934
O   -3.8694314   1.8416104  -2.6410653
H   -3.8208403   1.1063459  -3.2807610
H   -4.2890385   1.5585512  -1.8068034
H   -2.9891088   2.2309110  -2.4808696
64
   Energy =    -1228.9749063601  kJ/mol
O    1.8752500   5.3300460  -1.4630289
H    1.9256074   5.0617392  -0.5457902
H    0.9667569   5.6060066  -1.5827675
O   -1.4158200   3.2624490  -2.0125136
H   -0.9544220   2.9018643  -1.2555845
H   -2.3064429   2.9207627  -1.9357502
O    0.2446252   5.0616497   3.0147497
H   -0.5231690   5.2631811   2.4802141
H    0.3585206   5.8319212   3.5711318
O    1.4856014   0.0808331  -0.6152790
H    1.4314139  -0.5817930   0.0730826
H    1.0400457  -0.3143832  -1.3643687
O    1.8031421   4.0935251   1.0033982
H    1.4351503   4.5373343   1.7672481
H    2.6022651   3.6792871   1.3284529
O   -0.0824009  -0.4660997  -2.7604084
H   -0.1203378  -1.2019066  -3.3711458
H   -0.9316462  -0.4763339  -2.3193540
O   -2.2833758  -0.4530701  -1.2230284
H   -2.1027196  -0.7045942  -0.3175174
H   -2.8229396   0.3339745  -1.1503447
O    2.2830306   0.7511088   3.1960258
H    1.8779986   0.0080060   2.7492612
H    2.6297542   0.3827248   4.0083849
O    0.4244593   2.1567980  -3.7449445
H    0.3366169   1.2257636  -3.5416961
H   -0.3232744   2.5684502  -3.3121766
O   -3.6172819   3.2460192   1.2874638
H   -4.3572976   3.3764599   1.8800962
H   -3.0433981   2.6362577   1.7508207
O   -0.0149145   2.4097955   3.9787033
H    0.1150533   3.3382279   3.7864202
H    0.8182270   1.9984013   3.7496149
O    3.6848479   1.6071353  -1.1995791
H    3.9089331   1.9512586  -0.3351624
H    3.0393707   0.9224181  -1.0253012
O   -3.7622183   2.0143002  -1.1660338
H   -4.6285276   1.9900897  -1.5719567
H   -3.9051109   2.4397045  -0.3207740
O   -0.0132084   2.2648497   0.1007043
H    0.5080948   1.5062727  -0.1613170
H    0.6287817   2.8979159   0.4215270
O   -1.7910890   5.5090524   1.3395053
H   -1.5180429   5.6835245   0.4390296
H   -2.4503545   4.8198024   1.2610529
O    1.0952398  -1.3454949   1.7529151
H    0.1387819  -1.3550408   1.7837123
H    1.3498527  -2.2521062   1.9234424
O   -1.6044833  -1.0256548   1.5545195
H   -2.2408958  -1.5667308   2.0214961
H   -1.7386721  -0.1439424   1.9015468
O   -0.9012384   5.8207592  -1.3732941
H   -1.2449388   5.0165289  -1.7617976
H   -1.2983900   6.5240072  -1.8866791
O    3.8951787   2.3714310   1.5806531
H    3.4821630   1.7260314   2.1540018
H    4.7571006   2.5205156   1.9688742
O   -1.6960131   1.5648028   2.0893037
H   -1.2409457   1.8145630   2.8932842
H   -1.0972065   1.8166066   1.3865401
O    2.5040902   3.2502768  -2.7673726
H    2.2658422   4.0703173  -2.2951892
H    2.9856404   2.6329628  -2.1849479
H    1.7180017   2.8264598  -3.1606024
64
   Energy =    -1228.9742604067  kJ/mol
O    2.0786695   0.9606440   2.6384068
H    1.6413532   0.1124023   2.7097638
H    1.3999348   1.5543081   2.3178862
O    0.5712853   2.7508683  -1.0567675
H    0.4380652   3.5830124  -1.5102428
H    0.0257343   2.1268857  -1.5351722
O   -1.7463056  -2.1225018   2.8479382
H   -1.8739934  -2.9179264   2.3313661
H   -2.1940171  -2.2991414   3.6751045
O    2.7369708  -2.3404992  -1.5415382
H    2.5233701  -3.2125396  -1.8728560
H    2.9352828  -1.8280667  -2.3250792
O    0.8716047  -1.4629553   2.2890811
H    1.4534219  -2.2093976   2.4310803
H    0.0408851  -1.7277995   2.6835603
O    2.9308935  -0.3518554  -3.4588793
H    3.5734488  -0.2252606  -4.1566957
H    2.0918033  -0.4174802  -3.9143705
O    0.3251939  -0.7460115  -4.2429575
H   -0.0544713  -0.4740403  -5.0782641
H   -0.1373156  -0.2237874  -3.5878100
O    1.0464403  -4.9846828   0.5996832
H    0.1209619  -4.7920041   0.7487330
H    1.1502589  -4.9425338  -0.3507359
O    3.1554626   1.5856029  -1.3557533
H    3.0424312   0.9612211  -2.0721488
H    2.3091942   2.0270545  -1.2864607
O   -3.0322365  -0.2240250  -1.0461133
H   -2.9244593   0.0176761  -0.1264308
H   -3.9289163   0.0341986  -1.2585688
O   -1.7363031  -4.2378826   1.0729415
H   -1.9371758  -3.8026628   0.2446389
H   -2.3301863  -4.9878256   1.1001359
O    4.3238275  -1.9008973   0.6485653
H    3.9312051  -2.1523660  -0.1871753
H    3.8834156  -2.4512962   1.2958284
O   -0.6049377   0.5592324  -2.0459148
H   -0.1769103  -0.0152050  -1.4113555
H   -1.5398510   0.4593842  -1.8675365
O    0.4730416  -1.3082710  -0.4325589
H    1.2753433  -1.6887194  -0.7895215
H    0.6113033  -1.3016297   0.5143787
O   -2.3627707   0.3258131   1.4579998
H   -2.1455385  -0.4536442   1.9689869
H   -1.5998641   0.8956390   1.5535145
O    1.5729546  -4.7088361  -2.1920425
H    0.8504682  -4.3890907  -2.7320680
H    1.8813105  -5.4938930  -2.6442080
O   -0.4233066  -3.4942970  -3.4885030
H   -1.0546459  -3.2832266  -2.8009630
H   -0.1500914  -2.6441172  -3.8325945
O   -0.1952407   2.2535394   1.5719313
H   -0.5093196   3.0337076   2.0285967
H    0.0204038   2.5612254   0.6917733
O    2.6268548  -3.5377032   2.1902572
H    2.1446276  -4.1306049   1.6142574
H    2.9698384  -4.1021668   2.8827847
O   -1.7488347  -2.7119088  -1.1258592
H   -2.4154600  -2.0267324  -1.1705288
H   -0.9530078  -2.2550455  -0.8542220
O    3.8732395   0.5789235   0.8965683
H    4.0672870  -0.3742208   0.8188047
H    3.6066896   0.9576765   0.0376836
H    3.2008752   0.7489811   1.5830028
64
   Energy =    -1228.8777904154  kJ/mol
O   -2.3878570   2.6474933   1.5991390
H   -1.7230915   2.6256794   2.2872249
H   -2.7801103   1.7747509   1.6167213
O   -1.0068194  -0.7280498   0.2466299
H   -0.7531942  -1.6407980   0.1109236
H   -0.2847400  -0.3504529   0.7484997
O   -0.2664051   0.7893207   5.5047086
H   -0.7012441   0.0509661   5.0785645
H   -0.7721956   0.9371179   6.3035723
O    3.5982736   1.2761417   1.1825731
H    4.0775893   0.4478289   1.1849600
H    2.6804420   1.0225142   1.2780167
O   -0.1886012   2.3379495   3.2112730
H   -0.2639628   2.0275520   4.1133956
H    0.3701806   3.1126548   3.2699756
O    1.9647782   0.4215917  -2.2702582
H    2.2392587   0.2705759  -3.1745292
H    2.4750728   1.1804566  -1.9881684
O    2.4518155  -2.0198172  -0.7695762
H    3.1267437  -1.8298380  -0.1182461
H    2.3057348  -1.1850703  -1.2142215
O    3.5627810   2.5944274   3.6776029
H    3.2053939   1.9359542   4.2730345
H    3.7590405   2.1111070   2.8752720
O   -0.7684973   1.0231583  -1.8635476
H   -0.9279184   0.3135349  -1.2415582
H    0.1442253   0.9098655  -2.1280349
O    0.2468708  -3.2067241   2.9954723
H    0.2601283  -3.3206977   2.0453746
H    0.1027999  -4.0875419   3.3408054
O    2.4421857   0.4297337   5.3333916
H    2.8873371   0.3386473   6.1756474
H    1.5238418   0.5726417   5.5615867
O    1.1851193   4.1791877   0.0682355
H    1.9093610   3.7039864  -0.3385925
H    1.4112369   4.2113843   0.9975823
O    0.2841114  -3.1758171   0.2315815
H    1.0988772  -2.8392116  -0.1408493
H    0.0734125  -3.9404717  -0.3039190
O    1.0259710   0.4285679   1.6780813
H    1.3398998  -0.2245430   2.3031782
H    0.6072609   1.0972799   2.2197061
O   -1.4549927  -1.1469266   4.1200927
H   -2.0365378  -0.8114025   3.4381249
H   -0.9631767  -1.8477857   3.6925827
O    3.2369899   2.5871447  -1.1001382
H    3.6049364   2.1625555  -0.3254185
H    3.9699318   3.0721755  -1.4788104
O    4.2297549  -1.4276687   1.3760086
H    3.7179335  -1.6027710   2.1654574
H    5.0462356  -1.9091983   1.5076892
O   -2.9799477  -0.1017251   1.9467422
H   -3.8556406  -0.4559645   1.7933554
H   -2.4478990  -0.4615806   1.2373203
O    1.6744561   4.2808253   2.8585196
H    1.7691969   5.1679479   3.2047694
H    2.4363612   3.8093695   3.1947951
O    2.3019439  -1.4037954   3.2766374
H    1.7098134  -2.1370491   3.4426848
H    2.4054322  -0.9811903   4.1290143
O   -1.0822170   3.1482940  -0.5189992
H   -1.6128180   2.9671090   0.2796373
H   -0.2201643   3.5438534  -0.2896885
H   -0.9705255   2.3441723  -1.0603853
64
   Energy =    -1228.7981123345  kJ/mol
O    0.3456131   4.3118564  -3.3739375
H    1.1014824   4.3580727  -2.7888077
H   -0.4016170   4.5334236  -2.8185940
O   -2.8851435   2.4445274  -1.1444864
H   -2.5337496   2.1951901  -0.2899664
H   -3.8275083   2.2958253  -1.0690711
O    2.7813325   5.6999813   0.5931977
H    1.8385114   5.6535548   0.7506273
H    2.9877285   6.6329760   0.6458551
O    1.9734818  -0.2690190  -1.2873853
H    2.6064164  -0.6948477  -0.7095315
H    1.2213197  -0.8606386  -1.2968678
O    2.3950979   3.9921526  -1.5833467
H    3.1999008   3.6304822  -1.9539382
H    2.6918633   4.6932657  -1.0035002
O   -0.4816919  -1.4428399  -1.2428568
H   -0.6695279  -1.3833670  -0.3063570
H   -0.7748659  -2.3193284  -1.4911876
O   -0.7727154  -0.9418275   1.3502951
H   -1.0707447  -0.0324186   1.3525456
H    0.0676134  -0.9200630   1.8077063
O    4.9337209   1.6059566   0.0117124
H    4.5595924   0.7827169   0.3250100
H    4.6362642   2.2604532   0.6433809
O   -1.5350336   0.6144632  -2.8664598
H   -2.0411034   1.1970813  -2.3005086
H   -1.2237839  -0.0767323  -2.2823162
O   -0.5319001   3.4598194   3.0034588
H   -0.8334079   3.6259653   3.8963977
H    0.3189842   3.0356175   3.1125449
O    4.0565824   3.6182799   1.9228346
H    3.6927767   4.4095418   1.5260964
H    4.7823049   3.9320938   2.4619996
O    2.5524316   0.8143961  -3.7320766
H    2.4388601   0.2758897  -2.9491566
H    3.2526734   1.4253684  -3.5035478
O   -1.3572803   1.7801608   0.9275741
H   -1.3437132   2.3198590   1.7177595
H   -0.5187493   1.9571769   0.5016840
O    1.1570182   2.0308443  -0.0523858
H    1.4746729   1.2591216  -0.5207776
H    1.5018759   2.7721867  -0.5497145
O    0.2292697   4.9526670   0.7275416
H   -0.4699834   5.0400574   0.0800393
H   -0.2166766   4.6694890   1.5255350
O    3.7488543  -0.9250991   0.7345729
H    4.3494582  -1.6598798   0.8579567
H    3.1851175  -0.9435698   1.5076905
O    1.8216198  -0.5923746   2.6826609
H    1.8626105   0.3534149   2.8228508
H    1.8437704  -0.9666298   3.5631686
O   -1.6497502   4.8956869  -1.4470340
H   -2.2178200   4.1289232  -1.3747739
H   -2.2447804   5.6166916  -1.6518330
O    4.4758936   2.4781414  -2.4894148
H    5.3053425   2.7066302  -2.9085312
H    4.7292591   2.0844961  -1.6547289
O    1.7972511   2.1118501   2.5387878
H    2.6123296   2.6000600   2.6534588
H    1.6477597   2.1131199   1.5935354
O    0.2870596   1.8919118  -4.1223155
H    1.1643569   1.4823576  -4.0006583
H   -0.4045645   1.3972762  -3.6435908
H    0.2954697   2.8321254  -3.8613301
64
   Energy =    -1228.7255049997  kJ/mol
O    2.5261916  -1.8550330  -4.4763878
H    3.2397911  -1.2665497  -4.2307977
H    2.4641113  -2.4735873  -3.7487974
O    2.5588845   1.1261526  -1.9849515
H    2.7781616   1.7715534  -1.3132174
H    2.1795888   0.3938780  -1.4994005
O    4.5784051  -1.4639275  -0.5998956
H    4.7709261  -0.7540364   0.0123474
H    4.7432770  -1.0869246  -1.4639196
O    1.4357476  -1.0200832  -0.6686178
H    1.7069998  -1.7794616  -1.1839992
H    1.9523999  -1.0784399   0.1348225
O    2.0786076  -3.2501482  -2.1489848
H    2.7651165  -3.7351014  -1.6914075
H    1.3258966  -3.8411441  -2.1478548
O   -1.3344937   1.9754348  -1.4011604
H   -1.9451765   2.7113215  -1.4384239
H   -1.8946164   1.2011916  -1.3495716
O    0.3970811   2.3630369   0.9140878
H   -0.1635522   2.1962493   0.1566425
H    0.1847818   1.6610870   1.5289427
O   -0.4126486  -4.1486435   0.7669360
H   -0.8243515  -4.7638377   1.3734739
H    0.4999622  -4.1053333   1.0517464
O    0.4094138   1.6089866  -3.6034573
H    1.1991149   1.5893263  -3.0632380
H   -0.3006385   1.7776556  -2.9844034
O    4.5453656   0.6077955   1.4076364
H    5.2522212   0.9278979   1.9677621
H    4.0970728   1.3995416   1.1109496
O    4.0693914  -4.0788655  -0.4216244
H    4.7871127  -4.7110438  -0.4544566
H    4.5019390  -3.2253167  -0.4071909
O   -1.4961633  -2.1038054  -3.3368255
H   -1.1655922  -2.8548938  -2.8444432
H   -1.9481307  -1.5692319  -2.6842859
O    2.9743798   2.6126552   0.3198866
H    2.0635018   2.5752356   0.6110092
H    3.1972210   3.5429268   0.3479544
O   -2.6180628  -0.4877053  -1.2923171
H   -3.5551625  -0.5863329  -1.1250809
H   -2.1953076  -0.8921940  -0.5350072
O   -0.0490996   0.1124830   2.5905665
H   -0.5494907   0.1693123   3.4043419
H   -0.5507911  -0.4902016   2.0419973
O   -0.9437947  -1.4485847   0.5427114
H   -0.1367093  -1.3085824   0.0478743
H   -0.9505737  -2.3870202   0.7301792
O    2.3936205  -1.0836926   1.8989402
H    1.7160292  -0.6052623   2.3762512
H    3.1767739  -0.5404688   1.9851374
O    4.4912428  -0.2776855  -3.1972500
H    3.9392855   0.4311060  -2.8673879
H    5.1885806   0.1659278  -3.6797213
O   -0.4331860  -4.3809298  -1.9580680
H   -0.5290376  -4.4478051  -1.0082304
H   -0.7567191  -5.2176403  -2.2913743
O    2.0752955  -3.8736183   1.5840875
H    2.2507037  -2.9725791   1.8546639
H    2.7765158  -4.0794183   0.9661978
O    0.2639164  -0.7165140  -4.5892375
H   -0.4022109  -1.2509866  -4.1172216
H    0.3072146   0.1910514  -4.2333780
H    1.1399032  -1.1461038  -4.5723416
64
   Energy =    -1228.6281421972  kJ/mol
O    1.1284893   5.6461560  -1.3457022
H    1.5597290   5.3200650  -0.5560514
H    0.2209968   5.7935512  -1.0800269
O   -2.3545669   2.1100280   0.4102711
H   -2.6484367   2.3212429   1.2962057
H   -1.4081542   2.2503890   0.4315543
O    1.5017753   4.8917140   3.4076455
H    0.5776241   5.0186321   3.1938986
H    1.7443810   5.6763619   3.8988903
O    1.5225405   0.3003169  -0.9545269
H    1.8860209  -0.3889704  -0.3989945
H    1.1389481   0.9260947  -0.3404338
O    2.1225154   4.2592115   0.7967600
H    2.1238406   4.6096267   1.6872985
H    3.0052660   3.9102799   0.6749020
O   -0.7354369  -0.1369470  -2.3415993
H    0.1504922  -0.1525558  -1.9800232
H   -0.7052036  -0.7484487  -3.0771283
O   -2.0159271  -0.6914655   0.1574183
H   -1.6531372  -0.7163180  -0.7278032
H   -2.2917074   0.2169329   0.2782853
O    3.6623428   1.0365226   2.1504668
H    3.1769051   1.4612404   2.8574436
H    3.1452672   0.2600129   1.9371205
O   -0.9095640   2.5418336  -3.2514662
H   -1.5924839   2.9628198  -2.7296976
H   -0.9060673   1.6324843  -2.9532667
O   -2.3947223   2.7179232   3.1302139
H   -3.0551754   2.6326487   3.8175139
H   -1.7033976   2.1070357   3.3846503
O    2.1021539   2.3206056   4.2392000
H    1.9135068   3.2434139   4.0698236
H    2.4899148   2.3116258   5.1140783
O    3.1335096   2.1226411  -2.2298046
H    2.6769303   1.3670038  -1.8604824
H    3.6764289   2.4490606  -1.5124901
O   -2.8054854   3.8347806  -1.5587199
H   -2.8929750   3.1938006  -0.8534955
H   -3.6858023   3.9081610  -1.9268348
O    0.3676759   2.1545825   0.6671732
H    0.9374567   2.9230433   0.6930385
H    0.3366532   1.8482800   1.5733011
O   -1.0221941   5.1533199   2.6060668
H   -1.5742199   4.3964924   2.8018496
H   -1.1715036   5.3251647   1.6765361
O    2.1897923  -1.2657056   1.2521322
H    1.3194731  -1.4681344   1.5947958
H    2.6668395  -2.0936734   1.3045410
O   -0.3991852  -1.3628630   2.1431487
H   -0.8040102  -2.1229187   2.5606213
H   -0.9716242  -1.1624647   1.4028748
O   -1.4438500   5.8218546  -0.1958657
H   -1.8694827   6.6779298  -0.2385661
H   -2.0224115   5.2413305  -0.6899402
O    4.3582599   2.8055338   0.2422275
H    4.2134477   2.0999021   0.8722787
H    5.2923804   3.0015098   0.3119655
O   -0.1599643   1.1802969   3.1756025
H    0.5795541   1.3287944   3.7645951
H   -0.1958587   0.2297659   3.0704665
O    1.3314360   3.7421401  -3.0027889
H    1.2535751   4.4972381  -2.3896410
H    2.0383345   3.1301627  -2.7235690
H    0.4792674   3.2774084  -3.1028824
64
   Energy =    -1227.9014892753  kJ/mol
O   -4.1902473   0.7381569   2.2636701
H   -4.6284553  -0.0516327   1.9473517
H   -3.3125069   0.4444646   2.5069143
O   -3.9558491  -1.1024934  -1.1824963
H   -3.8882257  -1.7497577  -1.8841566
H   -3.0524039  -0.9570374  -0.9023524
O   -0.8402188  -2.5760230   3.2173485
H   -0.8758388  -3.0194986   4.0646452
H   -1.4808439  -3.0384802   2.6773631
O   -0.2086442   2.9418820  -2.0308427
H    0.3537381   3.6397826  -2.3662710
H    0.3932538   2.2270838  -1.8243634
O   -1.5679319  -0.0763693   2.4229724
H   -0.9200116   0.5911178   2.6477198
H   -1.2967369  -0.8499177   2.9168624
O   -2.1268421   1.6183691  -3.5417651
H   -2.2748826   2.0202988  -4.3975617
H   -1.4521370   2.1616654  -3.1350054
O   -1.3706710  -1.1516685  -4.0162770
H   -1.5785618  -0.2367535  -3.8276947
H   -0.4709871  -1.2615263  -3.7091102
O    2.1435279   0.3118921   1.2056348
H    1.9258419  -0.5904416   1.4385682
H    3.0896099   0.3719543   1.3366790
O   -4.3777121   1.5343753  -1.8174878
H   -3.6710599   1.7045807  -2.4400021
H   -4.3727406   0.5842897  -1.7027536
O   -2.0226042  -4.4938649  -1.0482664
H   -2.1405710  -5.4325975  -1.1921977
H   -2.4263982  -4.0814712  -1.8116359
O    1.5303284  -2.1974561   1.7070611
H    0.8280340  -2.3592617   2.3367062
H    1.2231011  -2.6016505   0.8958339
O   -1.3991154   3.3258652   0.5173275
H   -0.9833815   3.2758634  -0.3432051
H   -0.7940212   2.8711126   1.1029147
O   -3.1115075  -2.9360035  -3.0732224
H   -2.4663096  -2.3569284  -3.4784914
H   -3.6153289  -3.2854291  -3.8080129
O   -1.4172075  -0.7172976  -0.2223985
H   -0.7919686  -0.0883259  -0.5820125
H   -1.4660669  -0.5014657   0.7086657
O   -2.7394342  -3.6071731   1.6243130
H   -3.5133674  -3.0485998   1.5544945
H   -2.5705886  -3.8963691   0.7278153
O    0.8459564   0.6611872  -1.2001219
H    1.4313655   0.5819275  -0.4472173
H    1.1523258  -0.0063800  -1.8135900
O    1.1737281  -1.5529450  -2.8062342
H    0.9644771  -2.2109282  -2.1435704
H    1.9185585  -1.9199918  -3.2820026
O   -4.9224796  -1.7805589   1.2304866
H   -4.7980225  -1.6313847   0.2934120
H   -5.8150935  -2.1178922   1.3032735
O    0.3011149   1.9526640   2.3657855
H    0.6270394   2.5077055   3.0739898
H    1.0735149   1.4795679   2.0568684
O    0.2045064  -2.8742057  -0.6827752
H   -0.3062342  -3.6717980  -0.8200403
H   -0.4470663  -2.2049064  -0.4745862
O   -3.8270036   2.4824381   0.4661649
H   -4.0560658   2.1359608  -0.4168242
H   -3.9927434   1.8182557   1.1615624
H   -2.9053948   2.8019307   0.4935004
64
   Energy =    -1227.8880180108  kJ/mol
O    1.4201448  -1.4012344  -1.0863449
H    2.0434462  -1.8503087  -0.5156620
H    1.8831343  -0.6153525  -1.3759681
O    2.3931639   0.8593118  -2.3593028
H    3.2981023   1.1685496  -2.3231119
H    2.2557881   0.6262163  -3.2772602
O   -5.1865281  -1.2521042  -1.8745816
H   -4.9250387  -0.4882293  -1.3608017
H   -5.9632809  -1.5875746  -1.4274061
O   -2.7281565   4.9132879  -0.8676704
H   -2.1654709   4.9294117  -1.6416060
H   -2.7580934   5.8235536  -0.5737801
O   -2.2838957   0.8494692   1.3080838
H   -2.4000198   0.7692118   2.2546170
H   -1.8452494   1.6918886   1.1907370
O   -1.0291039   4.8034032  -2.9038303
H   -0.3897951   4.1706620  -2.5770672
H   -1.3365262   4.4293795  -3.7293296
O   -2.6905816  -1.3344855  -5.5683696
H   -2.1160465  -0.5691356  -5.5677905
H   -3.5251445  -1.0082678  -5.2323072
O   -1.2818336  -0.9089366  -0.5389521
H   -1.4750708  -0.4186539   0.2598805
H   -0.3372448  -1.0589565  -0.5058269
O   -5.0846937  -0.2701854  -4.4372542
H   -5.2625727  -0.6924719  -3.5970849
H   -5.8757272  -0.4216282  -4.9541510
O   -1.9990960   3.3236857  -5.2025447
H   -2.2500477   3.8244402  -5.9785082
H   -2.8293148   3.0320434  -4.8263363
O   -3.9096736   2.1677750  -3.6920436
H   -4.4517846   2.6656393  -3.0804081
H   -4.4777722   1.4594928  -3.9944532
O   -4.9396125   3.4753695  -1.4683906
H   -5.7510725   3.9532772  -1.2981321
H   -4.2450814   4.0913783  -1.2359881
O   -1.1020764   3.1441631   0.7418887
H   -1.7013685   3.7822455   0.3551703
H   -0.4554624   2.9763043   0.0566405
O   -4.0717683   0.8948925  -0.7956308
H   -4.4697217   1.7641479  -0.8389845
H   -3.6131967   0.8825625   0.0442568
O    0.8066475  -2.5457848  -3.6226312
H    1.0132872  -2.2981707  -2.7216104
H    1.1055146  -1.8049577  -4.1496084
O   -0.9024335   0.7377275  -5.0877666
H   -1.1541099   0.7422940  -4.1644630
H   -1.1202854   1.6156718  -5.4001856
O   -2.8586304  -2.8570755  -1.6955679
H   -3.7043736  -2.4150692  -1.7676791
H   -2.3296346  -2.2753748  -1.1500049
O   -1.6756918   0.9172140  -2.5406481
H   -1.6852312   0.2392005  -1.8653275
H   -2.5717634   1.2528642  -2.5563339
O    0.2341942   2.6564107  -1.6712431
H   -0.4258274   2.0351122  -1.9781812
H    1.0700247   2.2239793  -1.8451442
O    1.6074629  -0.1077594  -4.8095634
H    0.7765856   0.2977357  -5.0566824
H    2.1238914  -0.1068600  -5.6152631
O   -1.6884659  -3.0040187  -3.9374540
H   -2.1534033  -2.9715872  -3.0801519
H   -2.0805899  -2.3802331  -4.5772320
H   -0.7318906  -2.8452288  -3.8282063
64
   Energy =    -1227.5605868266  kJ/mol
O   -1.1543003   2.5030872  -1.2000468
H   -0.6541067   2.8583355  -0.4655700
H   -1.8189691   1.9486184  -0.7918422
O   -0.7919795  -1.0095322   0.4718459
H   -0.0640733  -0.5088250   0.8396721
H   -0.8574964  -1.7835305   1.0308498
O   -0.4954295   3.4690212   3.4396547
H   -1.1606877   2.7811368   3.4297660
H   -0.9076554   4.1947638   3.9078626
O    3.5412916  -0.0332663  -0.2114553
H    4.2791744   0.0717971   0.3888296
H    2.7700425   0.1647686   0.3194009
O    0.5077248   3.0919929   0.9159638
H    1.2652861   3.6413166   0.7154752
H    0.1417895   3.4703448   1.7152087
O    2.6292076  -2.4779919  -0.9158663
H    3.2008518  -3.0684178  -1.4062451
H    3.1675473  -1.7039010  -0.7520832
O    2.0261681  -3.2212926   1.8077579
H    2.1995131  -3.0728592   0.8783655
H    2.4684666  -2.4986439   2.2527322
O    4.1061813   2.9728983   2.5947838
H    4.5573536   3.5829293   3.1780136
H    3.3222089   2.7137468   3.0786011
O    0.3213321  -1.2769829  -2.0376033
H   -0.1437869  -1.3173452  -1.2022073
H    1.1510916  -1.7241476  -1.8720913
O   -0.8599305  -1.0205811   4.3357713
H   -0.7188362  -1.7449488   3.7264807
H   -1.5451682  -1.3335208   4.9259995
O    1.8528352   2.0524692   3.7019348
H    1.0804121   2.6110434   3.7868384
H    1.7989972   1.4537508   4.4465750
O    2.9095838   2.0168032  -1.9345012
H    2.9242802   2.7674443  -1.3410594
H    3.3043517   1.3051175  -1.4310003
O   -0.5059804  -2.9549988   2.4208782
H   -0.9349638  -3.8082537   2.4823660
H    0.4088903  -3.1597030   2.2286311
O    1.3352541   0.4855184   1.2649437
H    1.6951465   0.3172654   2.1355869
H    1.0824005   1.4083136   1.2840592
O   -2.1106621   1.3760418   3.2419533
H   -2.3963733   1.2363617   2.3393406
H   -1.6756689   0.5590250   3.4850907
O    5.1568753   0.4610132   2.0678244
H    6.1015014   0.3567795   2.1803773
H    4.9913167   1.3816855   2.2698244
O    2.9101817  -0.8867935   3.0873368
H    3.7965778  -0.5428283   2.9785199
H    2.7259239  -0.7842162   4.0208132
O   -2.7034437   0.8583278   0.4992031
H   -2.1904393   0.0528632   0.4367172
H   -3.5940126   0.5940394   0.2692250
O    3.0226612   4.0054119   0.2009525
H    3.5271970   3.7263290   0.9647636
H    3.3659761   4.8736376  -0.0092148
O    1.5553222  -0.1761159   5.4115652
H    0.6951442  -0.5218333   5.1740268
H    1.6321093  -0.3477167   6.3499192
O    0.5574170   1.2000689  -2.5453474
H    0.4767088   0.2421759  -2.3776787
H   -0.1231337   1.7035137  -2.0599818
H    1.4541227   1.5224515  -2.3351711
64
   Energy =    -1226.8300995856  kJ/mol
O   -5.5854959   0.7401765   1.6475977
H   -4.8553332   0.3641386   2.1388301
H   -5.8686274   0.0373682   1.0630052
O   -5.1564559  -0.5898906  -2.4649050
H   -4.3263991  -1.0654196  -2.4919098
H   -5.5561002  -0.7561434  -3.3184246
O   -2.9500721  -2.8547196   3.4630091
H   -3.3735231  -3.0706783   2.6324054
H   -3.3897023  -3.4088070   4.1076513
O   -0.7476584   1.8405028  -0.2419243
H    0.1813420   1.7246080  -0.0434855
H   -1.1441174   0.9938105  -0.0375139
O   -3.2330074  -0.1876105   2.7190825
H   -3.1914597  -0.9850505   3.2465430
H   -2.7542072   0.4639193   3.2310499
O   -1.5659772   2.0349166  -2.7863796
H   -1.1525408   2.1451773  -1.9303632
H   -1.2847102   2.7992430  -3.2889185
O   -0.6508707  -0.6295996  -3.2270710
H    0.1080805  -0.7335441  -2.6534511
H   -0.8251833   0.3113923  -3.2262248
O    0.5143040   0.2481903   3.0079383
H    0.2685095  -0.6766187   3.0207715
H    0.9565398   0.3672824   2.1676432
O   -4.3007089   2.0924985  -2.0826450
H   -3.3892626   2.0901404  -2.3743836
H   -4.6128157   1.2060802  -2.2634849
O   -2.1796115  -4.1533673  -0.9126174
H   -1.3637198  -3.8790219  -0.4943989
H   -2.0015653  -5.0392292  -1.2278943
O   -0.2033230  -2.5736365   3.0875693
H   -1.1187989  -2.7524411   3.3015414
H    0.2949869  -3.0289312   3.7659831
O   -2.3538153   3.3383122   1.4009121
H   -2.1928402   2.9550197   2.2629012
H   -1.6896647   2.9446183   0.8354386
O   -2.7882244  -1.6451452  -1.9904727
H   -2.6414545  -2.5848897  -1.8846889
H   -2.0444224  -1.3432870  -2.5115211
O   -1.8534839  -0.5628471   0.3617073
H   -2.3957831  -0.5170326   1.1488946
H   -2.4403344  -0.9005402  -0.3146218
O   -3.8615512  -2.8692505   0.9528090
H   -4.7080401  -2.5835186   0.6097855
H   -3.5251078  -3.4719464   0.2899252
O    1.7441167   0.8235229   0.4657632
H    1.8449162   0.1079015  -0.1615938
H    2.6104135   1.2278015   0.5098086
O    1.4707205  -1.2709190  -1.3006093
H    2.1855469  -1.7602889  -1.7072929
H    1.0218437  -1.9135792  -0.7516569
O   -6.1341277  -1.4682018  -0.0473959
H   -7.0405878  -1.7743911  -0.0681224
H   -5.9502479  -1.2016804  -0.9479545
O   -1.5980957   1.7815017   3.6516579
H   -1.4688818   2.1655723   4.5186324
H   -0.7692170   1.3446495   3.4567953
O   -0.1988410  -2.6885696   0.3020520
H    0.0533685  -2.9274207   1.1937873
H   -0.7872905  -1.9417726   0.4110143
O   -4.5886119   2.6972029   0.3795847
H   -3.7418396   2.9644546   0.7842313
H   -4.4765404   2.4769849  -0.5644119
H   -4.9984294   1.9594851   0.8694906
64
   Energy =    -1226.0642821749  kJ/mol
O    1.1108138   3.5154784   1.1698341
H    1.7269572   2.8641641   0.8351576
H    0.9133400   3.2239587   2.0597058
O   -1.9376226   1.3292237   3.4041399
H   -1.7488874   0.3983346   3.2871969
H   -2.6175321   1.3534908   4.0771818
O    2.0963248   0.0414911   3.0184460
H    1.6916784   0.7873997   3.4608631
H    1.7973150  -0.7216114   3.5125300
O    0.5629564  -0.5147838   0.3950435
H    1.2417397   0.1598075   0.4006130
H    0.1130826  -0.4094181   1.2331144
O    2.4963395   1.4214730   0.0796283
H    2.6595373   1.4985300  -0.8602014
H    3.3246140   1.1076830   0.4420485
O   -3.3661119  -0.3479324  -0.5168451
H   -4.1407695  -0.2741931  -1.0739084
H   -2.6314514  -0.3731818  -1.1296156
O   -2.6994034  -2.5839011   0.9355938
H   -3.1044298  -1.8983467   0.4047265
H   -3.4293250  -3.1405295   1.2062053
O    2.5459435  -1.3183265  -2.5406945
H    1.7443500  -1.8391128  -2.5863097
H    2.9776476  -1.6121378  -1.7387234
O   -2.8048717   2.1093315   0.8065184
H   -2.5642953   1.8619781   1.6991497
H   -3.0405162   1.2836288   0.3839809
O    1.0333150  -2.4890480   3.6414217
H    1.1514204  -3.1827318   4.2900396
H    1.3214129  -2.8800236   2.8168073
O    4.3601328   0.0026761   1.5788376
H    3.7057532  -0.0060631   2.2770942
H    5.1745465   0.2500385   2.0163231
O   -0.2621498   2.1807614  -2.5135101
H   -0.5873554   1.2856062  -2.4197560
H    0.6810786   2.0812469  -2.6410568
O   -1.0905148  -1.0596974   2.6017067
H   -1.6964148  -1.6541412   2.1596966
H   -0.5225562  -1.6339886   3.1149941
O   -1.0470733  -0.3379816  -1.7770376
H   -0.4700572  -0.4024079  -1.0162794
H   -0.8156463  -1.0925199  -2.3182997
O    1.5314844  -2.9843989   1.0384798
H    2.4323064  -3.0911882   0.7335749
H    1.2872429  -2.1017287   0.7608277
O    0.0362331  -2.6441050  -2.7505846
H   -0.1968561  -3.2368123  -2.0362887
H   -0.1033313  -3.1591765  -3.5449865
O   -0.5852967  -4.0000167  -0.5392497
H    0.1638375  -3.8452441   0.0358109
H   -1.3215464  -3.5837512  -0.0914656
O    0.6068477   2.3648318   3.7242849
H   -0.3129317   2.1023549   3.7553185
H    0.7170874   2.9426029   4.4791882
O    2.4382485   1.3508506  -2.6366777
H    2.4555258   0.3985853  -2.7301842
H    3.0413556   1.6688657  -3.3082278
O    3.9433476  -2.1782945  -0.1247726
H    4.2180966  -1.4744968   0.4626225
H    4.7546408  -2.6330365  -0.3503040
O   -0.8985992   3.3616215  -0.3658575
H   -0.6502254   2.9300375  -1.2050424
H   -1.6322403   2.8900038   0.0717874
H   -0.1296614   3.4503652   0.2283182
64
   Energy =    -1226.0044517345  kJ/mol
O    1.7283196   4.6846216  -0.2737142
H    2.1426901   4.4065564   0.5428813
H    1.9004134   5.6247782  -0.3220931
O    0.9820730   2.4153811   3.6655489
H    1.2190732   1.4971870   3.5367012
H    1.0884997   2.5610439   4.6053930
O    1.1522590  -1.0299198  -3.6753130
H    1.8929340  -1.0596230  -3.0700282
H    1.4930365  -1.3991639  -4.4897948
O    4.0801482  -1.3379842   2.4322699
H    3.8870153  -1.9835147   1.7526808
H    4.6835817  -1.7862928   3.0245018
O    4.6450277   1.1823666  -1.6349766
H    3.9924745   1.8473019  -1.8538068
H    5.4175598   1.4277550  -2.1437298
O    1.5953227  -0.0522294   2.8115472
H    0.9372923  -0.7465639   2.8388737
H    2.4305937  -0.5093423   2.9075747
O   -2.4057784   0.0310042  -1.4176161
H   -2.1103669   0.0522016  -0.5075974
H   -1.9581244  -0.7246584  -1.7976571
O    2.3329658   2.5223697  -1.8235679
H    2.2723759   3.4310800  -1.5295854
H    1.9228452   2.0156660  -1.1229227
O   -0.7975737  -2.2092181  -2.1077195
H   -1.2584173  -2.9344591  -2.5290269
H   -0.1624581  -1.9166328  -2.7610749
O   -0.4688447  -1.8847779   2.4668567
H   -0.9658454  -2.4376155   3.0695274
H   -0.2117332  -2.4736802   1.7576748
O    0.3688183  -3.2539017   0.3455010
H    0.0517139  -2.8956828  -0.4833386
H    1.3221301  -3.2000732   0.2810776
O    3.2369654  -2.8896702   0.2572406
H    3.7206340  -3.6581778  -0.0449381
H    3.2742170  -2.2783079  -0.4780823
O    3.9463142   1.1517271   1.1009059
H    4.2818516   0.4040803   1.5951630
H    4.4537791   1.1502106   0.2895315
O    2.8706610  -0.9509361  -1.5945405
H    2.2939495  -0.4384043  -1.0283549
H    3.6246796  -0.3817526  -1.7473062
O   -0.9310896   3.8033804  -0.3907993
H   -1.0720344   3.4691728   0.4948028
H   -0.0401566   4.1525025  -0.3765364
O   -1.1077817   0.3027644   0.9590888
H   -1.0893741  -0.4318605   1.5721457
H   -1.3447670   1.0581193   1.4967951
O    0.5246420   1.7780147  -3.7621170
H    1.2405291   2.1066694  -3.2186623
H    0.6909936   0.8384492  -3.8355670
O    1.4612901   0.7040207  -0.0271748
H    0.5787265   0.5412219   0.3051342
H    2.0081812   0.7499844   0.7568206
O    2.8644659   3.6595189   1.9035644
H    3.3816781   2.8840621   1.6867476
H    2.2367838   3.3539544   2.5581611
O   -1.3431161   2.7351745   2.2323420
H   -2.0613859   3.1236022   2.7314047
H   -0.5997353   2.7443971   2.8349623
O   -1.5208892   2.2206197  -2.3256201
H   -0.7545436   2.0644346  -2.9091492
H   -1.8942342   1.3806008  -1.9982556
H   -1.2895960   2.8168652  -1.5886124
64
   Energy =    -1225.8796198680  kJ/mol
O    4.1346895   2.2639227  -0.9426984
H    4.0160012   1.5008241  -0.3775039
H    4.9046632   2.7078730  -0.5878746
O    1.5934342  -0.1285418   2.2745488
H    1.7505163  -0.3466603   3.1930262
H    1.1506629  -0.8981671   1.9175030
O    0.7598488  -0.3920946  -4.7578871
H    1.2787723  -1.1393961  -5.0547203
H    0.9003195  -0.3631201  -3.8116949
O    2.2087822  -4.0632606  -0.3526335
H    3.0638391  -3.6510446  -0.4743180
H    2.4096927  -4.9428889  -0.0336661
O    4.6329083  -1.6565023  -3.6060528
H    4.4235452  -0.7260221  -3.5271548
H    5.5238660  -1.6732196  -3.9550031
O    0.6443874  -1.9387687   0.6176903
H    1.0719412  -2.7815747   0.4669356
H   -0.2853604  -2.1117550   0.4710754
O   -1.8074802   1.9732302  -3.0047199
H   -1.6939185   1.5082991  -2.1759894
H   -1.9368978   1.2808040  -3.6525226
O    3.5499331   0.8118031  -3.2162107
H    2.7812738   0.4963854  -2.7413152
H    4.0000029   1.3815907  -2.5928082
O   -1.9347414  -0.4312366  -4.4976458
H   -1.0499027  -0.4953062  -4.8565424
H   -2.5092724  -0.5319663  -5.2563414
O   -2.0266867  -1.8138920  -0.1240523
H   -2.1094670  -2.1773970  -1.0054505
H   -2.8424931  -2.0568708   0.3132949
O   -1.8559405  -2.6384593  -2.6225519
H   -1.9757020  -1.9375124  -3.2630064
H   -0.9384687  -2.8942801  -2.7155707
O    0.9478143  -3.0084225  -2.5478867
H    1.4616636  -3.1575078  -3.3413499
H    1.3382324  -3.5905258  -1.8962882
O    4.3732931  -2.5584703  -0.8284282
H    4.1572429  -1.7129863  -0.4355792
H    4.5264555  -2.3616192  -1.7523558
O    2.4251877  -2.6683601  -4.8945029
H    3.2958656  -2.4011876  -4.6005808
H    2.5904242  -3.2517531  -5.6349087
O    1.5523639   3.4050696  -0.9843578
H    1.1587678   2.9604606  -0.2338538
H    2.4677315   3.1260064  -0.9755759
O   -0.9467427   0.6080408  -0.7898803
H   -1.4504526  -0.1341693  -0.4563362
H   -0.7163453   1.1117617  -0.0094742
O    1.8353306   2.1700425  -4.9854632
H    1.4029417   1.3449930  -5.2049726
H    2.6243129   1.9086554  -4.5110847
O    1.3117114  -0.3685752  -1.9891671
H    0.5385349  -0.0222600  -1.5440658
H    1.1994196  -1.3185473  -1.9609754
O    3.2681305  -0.0717126   0.0335074
H    2.5093948  -0.2091757  -0.5333041
H    2.9119516  -0.0965051   0.9214112
O    0.2821131   2.0598514   1.2155409
H    0.7415392   1.3992002   1.7335360
H   -0.1057030   2.6465825   1.8645375
O    0.3416178   3.2804174  -3.2573575
H    0.7998937   3.3274686  -2.3971511
H    0.9143885   2.8883480  -3.9432153
H   -0.5033964   2.7981304  -3.1829541
64
   Energy =    -1225.8030146713  kJ/mol
O    1.5786110   1.7029826  -0.5344002
H    2.0568948   2.5147279  -0.7022258
H    1.3109765   1.7672977   0.3821622
O   -1.4370229  -0.0274362   1.3292711
H   -1.9904411   0.3987115   0.6750711
H   -0.9757831  -0.7115717   0.8444332
O    2.1835889  -4.7365273  -2.1040272
H    2.9065627  -5.3407596  -2.2715487
H    2.2319536  -4.5590144  -1.1648779
O    1.8907092  -1.0206691   3.2529954
H    1.4988280  -0.2138998   2.9192235
H    1.1486447  -1.6094846   3.3889659
O    3.5790068  -1.9965229   1.4671396
H    4.4823507  -1.9897879   1.7830126
H    3.0682769  -1.6389277   2.1931781
O   -2.5190611  -2.0491721   2.9549074
H   -2.9809169  -2.5940797   2.3180274
H   -2.3266691  -1.2391946   2.4829191
O   -1.5759316  -2.9753806  -3.6932784
H   -1.1889682  -3.7849050  -3.3604409
H   -2.1615717  -2.6843970  -2.9945614
O    2.3325815  -0.9408343  -0.7317100
H    2.9150057  -1.1834529  -0.0121479
H    2.2766510   0.0133305  -0.6838295
O   -0.4792054  -5.2868224  -2.4057277
H    0.4758369  -5.2259729  -2.4122650
H   -0.6699732  -6.1137845  -2.8479864
O   -3.5600099  -3.5217757   0.7136003
H   -4.3467268  -4.0639943   0.7676987
H   -2.8464149  -4.1464477   0.5854663
O   -1.1544299  -4.5823343   0.2366462
H   -0.6797967  -5.0826012   0.9002030
H   -0.9438833  -5.0184364  -0.5887847
O    0.4477633  -5.2444902   2.4030607
H    0.5688101  -6.0031201   2.9737442
H    0.2247904  -4.5293584   2.9986452
O   -0.1633638  -2.9609556   3.7693900
H   -0.2372424  -2.9834430   4.7232702
H   -1.0239120  -2.6693935   3.4688910
O    1.9461129  -3.9521094   0.4277300
H    1.6308077  -4.5109285   1.1377688
H    2.6216122  -3.4082143   0.8323657
O   -0.3381433   0.9312659  -2.5359394
H    0.2816882   1.2065450  -1.8607494
H   -1.1882202   0.9330618  -2.0963746
O   -2.6636452  -1.9048405  -1.3913344
H   -3.1907909  -2.4312173  -0.7905881
H   -1.7776858  -1.9455232  -1.0317901
O    2.4558969  -2.1161375  -3.1904787
H    2.6126943  -1.6759677  -2.3553042
H    2.3918401  -3.0438538  -2.9644465
O   -0.2078732  -1.9387416  -0.1715034
H    0.6799862  -1.6602295  -0.3950831
H   -0.1095319  -2.8464349   0.1153294
O    0.7177188   1.3540952   2.0628208
H   -0.1582700   1.0087508   1.8918467
H    0.5783107   2.0605297   2.6931913
O   -2.7255189   0.7407681  -1.0530477
H   -3.4850773   1.2884913  -1.2503334
H   -3.0087873  -0.1481139  -1.2663528
O    0.2178473  -1.1816826  -3.9043247
H   -0.0014094  -0.3962252  -3.3684433
H    1.0916827  -1.5427831  -3.6630704
H   -0.4779977  -1.8624349  -3.8367841
64
   Energy =    -1225.5916909909  kJ/mol
O    2.8522627   4.1931449   2.0545023
H    1.9846021   4.5836046   1.9517523
H    2.6883439   3.2510962   2.0935693
O    0.6640953   4.5829997  -1.0803982
H   -0.1238512   4.6226482  -1.6220804
H    0.3726283   4.8607017  -0.2121932
O   -0.2295698   0.6058120   2.3824717
H    0.6899973   0.8640077   2.3226168
H   -0.3020806  -0.1578990   1.8103363
O    3.5269539   1.5738754  -2.5668653
H    3.4776222   2.2162092  -3.2745552
H    3.4128834   0.7288822  -3.0014060
O    2.2639279   1.5536196   1.7300907
H    2.0685668   1.6033310   0.7945619
H    3.0327506   0.9863763   1.7848446
O    2.9727147   3.7162643  -4.1737089
H    3.3260347   4.0007155  -5.0163854
H    2.0464656   3.5484730  -4.3462193
O    0.4016865   2.9647963  -4.4836512
H   -0.2903455   3.2894307  -3.9078427
H    0.3213053   2.0120908  -4.4419112
O    2.6578884  -0.9841392  -0.5706728
H    2.6323117  -1.1757158  -1.5079537
H    1.8155011  -1.2946043  -0.2392421
O    3.1592554   5.4094269  -1.9096539
H    3.2466578   4.9146884  -2.7241758
H    2.2372419   5.3169466  -1.6705103
O   -2.6026969   2.2696294  -0.7854732
H   -3.5283020   2.0352092  -0.7210240
H   -2.3369119   2.4476775   0.1164739
O   -0.0274884  -1.4182569   0.3553409
H   -0.4788494  -2.2619365   0.3734877
H   -0.4328927  -0.9448238  -0.3708545
O    4.5000744   0.0118977   1.0991025
H    4.0216582  -0.5753938   0.5142454
H    5.0945110  -0.5620912   1.5818375
O   -1.5691187   4.0798675  -2.6436702
H   -2.2122779   4.6806734  -3.0194756
H   -2.0775525   3.5205334  -2.0567360
O    1.4287137   1.9511441  -0.8515849
H    2.1526434   1.7858682  -1.4552909
H    1.2213502   2.8774235  -0.9734787
O   -1.6395065   2.6925592   1.7381982
H   -2.2860691   2.7473266   2.4416246
H   -1.1221816   1.9151952   1.9477962
O    2.6515650  -0.9233119  -3.4502841
H    1.7954612  -0.7110512  -3.8216100
H    3.0274960  -1.5570831  -4.0609077
O    0.1606040   0.1028233  -4.1323530
H   -0.2847529   0.1148262  -3.2853793
H   -0.4566845  -0.3298743  -4.7219113
O    0.0668842   4.8918107   1.5873595
H   -0.5206803   4.1590295   1.7708012
H   -0.3042621   5.6253904   2.0772192
O    5.3434999   2.1447542  -0.5613735
H    5.1918382   1.4612614   0.0910739
H    4.8435141   1.8612354  -1.3265418
O   -0.6388182   0.4043988  -1.5767092
H   -1.4220626   0.9207862  -1.3877026
H    0.0891546   0.9693459  -1.3183652
O    4.4286578   4.4274597   0.0687287
H    3.8369985   4.3687509   0.8424717
H    4.8059829   3.5560660  -0.1559585
H    3.9724409   4.8243774  -0.6971095
64
   Energy =    -1225.3576575736  kJ/mol
O    4.7820093   4.5625387   1.1143464
H    4.1645555   5.1245743   0.6466733
H    4.2407403   4.0772372   1.7367303
O    2.2472334   4.5678370  -2.4708539
H    2.0005513   4.9424521  -3.3162312
H    1.4997706   4.0245517  -2.2218725
O    0.8148207   3.9345699   3.6389428
H    0.6992841   4.2403555   4.5383858
H    0.0440037   3.3935888   3.4685555
O    3.5294767  -0.4368628  -0.5342559
H    3.4866441  -0.4001161  -1.4895916
H    3.1408557  -1.2818929  -0.3089803
O    3.1267787   2.8525333   2.5152848
H    2.4191047   3.1510548   3.0861909
H    3.5284398   2.1257467   2.9909957
O    3.0832046   0.2467999  -3.1291737
H    3.2934449  -0.1544819  -3.9721585
H    2.1267420   0.2510666  -3.0973568
O    0.4466450   0.2992026  -2.7050987
H    0.1909511  -0.2999266  -2.0040166
H    0.2376967   1.1691420  -2.3653968
O    2.2332576  -1.2205924   2.8565610
H    2.3025228  -1.8551695   2.1435635
H    1.4134211  -0.7571350   2.6864828
O    4.3734651   2.6949774  -2.5920083
H    3.6751615   3.3492944  -2.6016356
H    3.9322870   1.8702303  -2.7945062
O   -1.3390203   4.0181183   0.3544195
H   -2.1247727   4.4689353   0.0458609
H   -0.7676522   4.7190302   0.6676483
O   -1.3415078   2.4576395   2.6118228
H   -2.1843209   2.4201191   3.0636076
H   -1.5132985   2.9763830   1.8261738
O    5.7265641   0.5504862   0.7461656
H    5.3859012   0.5689838   1.6402897
H    5.0900957   0.0288418   0.2576513
O    0.4628415   2.8510364  -1.4713341
H    1.0214026   2.4846107  -0.7860655
H   -0.2707585   3.2436382  -0.9985275
O    1.9506131   1.5994444   0.4013079
H    2.4475012   2.0599656   1.0772322
H    2.5509943   0.9281776   0.0775882
O    0.4145166   5.6903781   1.3943801
H    0.7116955   5.2654698   2.1987363
H    1.2142979   5.8321597   0.8883178
O    2.1062801  -2.6427714   0.3419298
H    1.2244179  -2.4681250   0.0138005
H    2.2456957  -3.5740697   0.1713480
O   -0.2518884  -1.4669389  -0.4789658
H   -1.0932183  -1.9064077  -0.6009593
H   -0.3791508  -0.9149223   0.2923533
O    2.7534298   6.0323507  -0.1935666
H    2.9551171   6.9506239  -0.3723063
H    2.5895366   5.6504903  -1.0556413
O    4.2835500   0.4819147   3.1920296
H    4.7406876   0.2186158   3.9904970
H    3.5885382  -0.1677139   3.0881421
O    0.0493149   0.1561576   1.6482158
H    0.6806909   0.7423337   1.2315467
H   -0.5883155   0.7414560   2.0565104
O    5.7359605   2.7951342  -0.4297858
H    5.2159479   2.7441061  -1.2539027
H    5.4007396   3.4982373   0.1579714
H    5.7615769   1.9333281   0.0271822
64
   Energy =    -1225.3402604382  kJ/mol
O    3.3774939   2.0640675  -0.2900100
H    2.7619062   2.0264660   0.4417612
H    3.7454933   1.1820393  -0.3395474
O   -0.2730660   0.6569763   0.0125792
H   -1.0799399   0.1876120   0.2235364
H    0.2888137  -0.0024543  -0.3939842
O    1.9914071  -1.3716050   2.5032921
H    1.1525940  -1.7619159   2.2585449
H    1.8789553  -0.4362201   2.3351822
O    1.3314546  -1.1149361  -1.3142678
H    2.2590040  -0.9262992  -1.1731313
H    1.2286845  -2.0277385  -1.0457879
O    3.9644244  -0.5758539  -0.7331674
H    4.2604284  -1.1385983  -0.0179390
H    4.5544578  -0.7794616  -1.4586023
O   -0.3415175  -0.3996823  -3.3552713
H    0.3770796  -0.6728770  -2.7853290
H   -0.0341097  -0.5962749  -4.2399763
O   -2.2008898  -2.1195683  -2.1903200
H   -1.7750124  -2.9572390  -2.3713927
H   -1.6974443  -1.4805442  -2.6943459
O    4.0403418  -3.6606733  -3.0064929
H    3.9047540  -3.9203321  -2.0954251
H    3.1764576  -3.7417562  -3.4102020
O   -0.2233082   2.1754237  -2.3419718
H   -0.4295728   1.4218710  -2.8946602
H   -0.3868833   1.8704981  -1.4497192
O   -0.3922020  -2.8144202   1.7268000
H   -1.1185992  -2.3327372   1.3316038
H   -0.7904744  -3.2984007   2.4499827
O    4.2054758  -2.3211037   1.4020395
H    4.8859579  -2.3131348   2.0748931
H    3.4175095  -2.0201195   1.8541114
O    1.3256142  -1.2175217  -5.4313527
H    1.2567412  -1.1776139  -6.3850377
H    1.4294023  -2.1488244  -5.2370475
O   -2.2095629  -1.3310349   0.3325301
H   -2.2644844  -1.6536764  -0.5667682
H   -3.1199748  -1.1976533   0.5956097
O    3.1817703   0.5950859  -4.2014306
H    2.5527167   0.0139563  -4.6285501
H    3.8627361   0.0097972  -3.8704110
O    0.9341391  -3.7395135  -0.4973958
H    1.7831634  -4.1279792  -0.2873877
H    0.5053349  -3.6270936   0.3507433
O    1.5721889  -3.8301657  -4.4690697
H    1.6594682  -4.5651416  -5.0757360
H    0.8154784  -4.0543802  -3.9278043
O   -0.4699353  -4.4006237  -2.6823531
H   -0.0107674  -4.3670374  -1.8433728
H   -0.8770555  -5.2665577  -2.6985636
O    1.5821056   1.3667700   1.7993099
H    0.7592914   1.2646701   1.3213939
H    1.3768845   1.9840720   2.5012171
O    5.0739775  -1.1976629  -3.1357198
H    4.7867868  -2.1083811  -3.1986895
H    5.9626063  -1.2011962  -3.4909347
O    3.5795352  -4.4055015  -0.2329259
H    3.9668605  -5.2396426   0.0317229
H    3.9073005  -3.7747383   0.4078229
O    2.2875146   2.3720457  -2.5606698
H    2.7099295   2.2902426  -1.6848504
H    2.6218061   1.6961472  -3.1800211
H    1.3148964   2.3378379  -2.4897527
64
   Energy =    -1225.0275558719  kJ/mol
O   -1.1059837   3.8581414   0.9048596
H   -1.9983677   3.5233479   0.9909723
H   -0.7274648   3.7597222   1.7782944
O   -2.9254808   0.5095842  -0.2276722
H   -3.5306055  -0.2291872  -0.2900593
H   -2.3187231   0.2644373   0.4706109
O   -1.5200554   1.3151043   3.9280041
H   -1.2251745   0.7774786   4.6627525
H   -1.0125420   2.1229818   4.0029405
O    1.0979563  -0.9048443   0.3779717
H    0.8281557  -1.2806104  -0.4597984
H    1.5153325  -1.6298081   0.8428113
O    0.1267376   3.4969739   3.4445562
H    0.2923824   4.3009842   3.9364714
H    0.9869784   3.0864498   3.3590757
O   -0.1590798  -1.7490015  -1.9483411
H    0.2018282  -2.2333221  -2.6906552
H   -0.8403075  -2.3217306  -1.5965436
O   -1.9652125  -3.3533451  -0.5249303
H   -2.7628879  -2.8981315  -0.2559587
H   -2.2743653  -4.1771829  -0.9011846
O    1.2958195  -0.4619140   3.5261677
H    1.6074594  -1.3114582   3.2147090
H    0.7776961  -0.6669397   4.3042190
O   -1.0650475   0.9902033  -2.1625425
H   -1.8209701   0.8075349  -1.6048108
H   -0.6370283   0.1413015  -2.2721624
O   -4.6225831  -1.4313386   2.8049858
H   -5.4294588  -1.6579896   3.2669731
H   -4.5204521  -0.4905909   2.9478644
O   -0.7292823  -0.8948866   5.4266393
H   -0.7637994  -1.2065345   6.3308159
H   -1.2670861  -1.5173521   4.9376045
O    2.2864341   1.5535680   0.2042093
H    2.0219325   0.6345770   0.2408928
H    2.3985286   1.8077227   1.1200103
O   -4.2742892  -1.9185756   0.1579222
H   -5.1049713  -2.1630251  -0.2495859
H   -4.4834076  -1.8160092   1.0861468
O   -1.2392177  -0.2679816   1.7144397
H   -0.3601571  -0.4377018   1.3763587
H   -1.1086346   0.3767680   2.4094916
O   -4.2375858   1.1424357   3.2731164
H   -4.2737125   1.7429010   2.5288130
H   -3.3625569   1.2673800   3.6399468
O    1.8507418  -2.8483225   2.1402574
H    1.0661977  -3.3956782   2.1129901
H    2.5752184  -3.4703893   2.2036432
O   -0.5181491  -4.0749813   1.9398462
H   -0.9225004  -3.8773854   1.0952710
H   -1.0931322  -3.6617854   2.5836744
O   -3.7148262   2.7770488   0.9768862
H   -4.3504030   3.3486698   0.5466039
H   -3.6172460   2.0349545   0.3805427
O    2.3510124   1.9368794   3.0162063
H    3.2073604   2.0802648   3.4186487
H    2.0948911   1.0604837   3.3028834
O   -2.0101927  -2.2421183   3.4469054
H   -1.7336316  -1.5925053   2.8008650
H   -2.9662011  -2.2001063   3.4353228
O    0.3144242   2.7073086  -0.8763566
H   -0.2041328   2.0623180  -1.3933396
H   -0.2377911   3.1482700  -0.2034548
H    1.0988377   2.2898166  -0.4731425
64
   Energy =    -1224.2399480882  kJ/mol
O    0.6813132   5.1477071   0.4366245
H    0.6914119   5.2028440   1.3919827
H    1.1400383   4.3315076   0.2385312
O   -1.4934481   3.3611095   3.1269071
H   -1.1745352   2.6810350   2.5339108
H   -1.8308846   2.8812208   3.8830121
O    3.4938463   1.4034003   1.5932466
H    3.0965403   1.7050498   2.4099515
H    4.4169154   1.6431962   1.6725731
O   -0.6137525   1.5220274   1.3134920
H    0.1597412   1.8653371   0.8666170
H   -0.3143689   0.7097954   1.7215358
O    1.5584500   2.5589726  -0.0039470
H    1.5769325   2.2634246  -0.9139806
H    2.3830209   2.2453590   0.3669715
O   -4.5283507   1.7855734   1.0406284
H   -5.4365325   1.6820293   0.7571930
H   -4.0101402   1.4204066   0.3237167
O   -3.6570701   0.0785451   3.1576477
H   -4.0091821   0.6432220   2.4698916
H   -3.2310531  -0.6369202   2.6859803
O    1.0402251  -1.0977843  -1.4030679
H    1.6161619  -1.0895397  -0.6388165
H    1.3593146  -1.8257105  -1.9361312
O   -3.3134713   4.3313638   1.2707566
H   -3.8663793   3.5708571   1.0925049
H   -2.7921567   4.0759597   2.0315792
O    0.3869499   0.4812631   4.9423144
H   -0.5213720   0.7615832   5.0528730
H    0.6425815   0.1508663   5.8033265
O    2.5635280  -1.0737272   0.9904272
H    3.2269810  -1.7511119   1.1201627
H    3.0147468  -0.2542019   1.1919991
O   -1.5639422   2.9142669  -2.2392271
H   -1.9981026   2.1882145  -1.7917856
H   -0.6918390   2.5802114  -2.4482587
O   -2.1970521   1.3741554   4.9254701
H   -2.7453996   0.8617604   4.3316539
H   -2.7248099   1.4683572   5.7182179
O   -2.5506262   1.0227912  -0.5676464
H   -1.8756172   1.1546269   0.0978108
H   -2.4524235   0.1080199  -0.8310872
O    2.2662361   2.3141851   3.7470820
H    1.8383288   3.1581045   3.6037407
H    1.6028212   1.7797784   4.1831340
O   -1.8047284  -1.5506098  -0.8738382
H   -1.9277712  -1.8807856   0.0159346
H   -0.8551988  -1.4989339  -0.9814223
O   -2.1252067  -2.0226177   1.9273173
H   -1.2515360  -1.8125029   2.2565629
H   -2.3138939  -2.8902642   2.2843017
O    0.8104586   4.7053057   3.2300629
H   -0.0732431   4.3729881   3.3865481
H    0.9055992   5.4326801   3.8446571
O    1.0115394   1.5132213  -2.4846390
H    0.9743059   0.5802325  -2.2748848
H    1.4817800   1.5533980  -3.3171718
O    0.2407441  -0.8129192   2.5247831
H    1.0896133  -1.0485654   2.1509606
H    0.4398338  -0.5433415   3.4211884
O   -1.6392275   4.8409243  -0.5713451
H   -0.7570299   4.9981051  -0.1850718
H   -1.6135074   4.1256687  -1.2346199
H   -2.3020852   4.6585753   0.1211534
64
   Energy =    -1224.1979971722  kJ/mol
O   -1.1859707   3.3059068  -2.3309815
H   -1.7875009   3.3720903  -1.5896094
H   -0.3450446   3.6042600  -1.9850336
O   -3.2184818   2.2166737   2.0555365
H   -2.5924533   2.4249503   2.7487612
H   -4.0462857   2.0751109   2.5143959
O    1.7323999   5.3530138   1.0007870
H    0.8456391   5.3786026   1.3597463
H    1.9897545   6.2721424   0.9313425
O    1.8402561  -0.7837542  -0.9485499
H    2.5926213  -1.0283036  -0.4100395
H    1.2799538  -1.5595736  -0.9444544
O    1.2654807   3.6393124  -1.1293121
H    2.0695915   3.4760398  -1.6218557
H    1.4950378   4.3416883  -0.5211815
O   -0.0895915  -2.7118561  -0.8806659
H   -0.2987130  -2.7002218   0.0531350
H   -0.0648581  -3.6407783  -1.1094521
O   -0.5836862  -2.0889822   1.6527000
H   -1.0893830  -1.2924972   1.4922831
H    0.1985782  -1.7876314   2.1143291
O    4.2735607   1.7240406   0.1392909
H    4.1577915   0.8370997   0.4795623
H    3.9410130   2.2926678   0.8335000
O   -1.9123089  -0.8173678  -1.9343356
H   -2.1052635  -0.4500947  -1.0719376
H   -1.3475830  -1.5687069  -1.7542647
O   -1.0794800   2.9589677   3.6241316
H   -1.0926970   3.0314408   4.5782931
H   -0.3006005   2.4364434   3.4339573
O    3.1922919   3.3988348   2.2424170
H    2.7574996   4.1701438   1.8792513
H    3.8616696   3.7537468   2.8270726
O    1.7604769   0.5289828  -3.3449006
H    1.9309519  -0.0579570  -2.6084963
H    2.3315267   1.2810469  -3.1894882
O   -1.8329056   0.2079060   0.6310684
H   -2.4605808   0.7561053   1.1015498
H   -1.0860822   0.7837806   0.4683588
O    0.5922001   1.3555079   0.2184139
H    1.0662135   0.6401988  -0.2052551
H    0.8417160   2.1353207  -0.2770508
O   -0.7502521   5.2102288   1.8940227
H   -1.3606694   4.9338132   1.2107684
H   -0.8523943   4.5567789   2.5857029
O    3.7809446  -0.9741810   1.0264567
H    4.5239053  -1.5597628   1.1712142
H    3.2314185  -1.0876301   1.8016997
O    1.8159400  -1.0254366   2.9843917
H    1.6177959  -0.0985077   3.1162745
H    1.9096227  -1.3789587   3.8687542
O   -2.6171192   4.0438801   0.0450426
H   -3.0222337   3.4330604   0.6603740
H   -3.3289565   4.6269314  -0.2179975
O    3.4674017   2.5375024  -2.3027050
H    3.8620015   2.1870476  -1.5043794
H    4.2065739   2.8780427  -2.8062008
O    1.1409392   1.6096215   2.8097626
H    1.8823302   2.2119498   2.8679976
H    0.9693532   1.5303041   1.8716165
O   -0.7446287   0.9797528  -3.2901874
H    0.2162195   0.8163836  -3.3377997
H   -1.1981163   0.2817186  -2.7809891
H   -0.9361634   1.8648723  -2.9267819
64
   Energy =    -1224.1877298999  kJ/mol
O    1.9559529  -1.6047340   0.3525549
H    1.9602530  -2.3621293   0.9375209
H    1.5458367  -0.9081942   0.8648909
O    4.3991828   0.1444221  -3.0133047
H    5.2378649  -0.1453172  -3.3717943
H    4.4386047  -0.0945069  -2.0874483
O   -1.8589099   3.7420845   0.6506278
H   -2.3945897   4.1708531   1.3177529
H   -0.9592756   3.9753123   0.8789131
O    3.8107790   2.1508467   0.4939075
H    4.3752553   2.8745101   0.2227449
H    3.0753541   2.1779582  -0.1178658
O    2.2758096   2.4828957   2.6614288
H    3.0393488   2.3899285   2.0920288
H    2.6384263   2.5090079   3.5466850
O    4.5348537   3.0353782  -3.1700602
H    3.7774852   3.3071847  -3.6881003
H    4.4464478   2.0853494  -3.0960272
O   -1.7205987   1.7527227  -3.2990978
H   -1.8655560   2.6049501  -2.8885529
H   -0.7970853   1.7611898  -3.5499016
O    0.7509625   0.6478472   1.2141332
H    0.9579979   1.1622241   0.4341306
H    1.1648742   1.1250120   1.9330505
O   -1.9239244   4.3119393  -2.0310656
H   -2.6506696   4.8630658  -2.3208109
H   -2.0724883   4.1924375  -1.0932493
O    2.1482633   3.9042890  -4.4514350
H    1.6549935   4.3832476  -3.7857512
H    2.0953579   4.4553508  -5.2320650
O    0.8411861   4.6167711  -2.2021000
H    1.2220539   5.3122308  -1.6662579
H   -0.1012269   4.7807791  -2.1736337
O    2.4947230   5.9400864  -0.4092488
H    2.7434874   6.8547468  -0.2774770
H    3.3203768   5.4901298  -0.5872546
O    4.7374823   4.3849675  -0.8930650
H    5.6129923   4.7709530  -0.8743942
H    4.6876844   3.9440429  -1.7409783
O    0.7877686   4.1663204   0.9959666
H    1.3441797   4.8979531   0.7295617
H    1.2620520   3.7547304   1.7181163
O    0.2453830  -1.6404844  -1.8689272
H    0.8545342  -1.4286964  -2.5759859
H    0.7976575  -1.7161309  -1.0910314
O    0.9941159   1.5638208  -3.6200860
H    1.4178559   2.2343338  -4.1555372
H    1.3268200   0.7355277  -3.9651798
O   -1.9400020   0.8637207   0.7360891
H   -1.0647286   0.7350117   1.1010299
H   -2.0471090   1.8139826   0.6989183
O    1.5077752   2.1169141  -0.9499863
H    1.4364332   1.8261335  -1.8589463
H    1.1627224   3.0095258  -0.9558359
O    4.4564788  -0.4342713  -0.4386152
H    3.6844979  -0.9200922  -0.1490038
H    4.3889394   0.4106035   0.0057679
O    2.0757507  -0.9173910  -3.9423764
H    2.9707944  -0.7049255  -3.6785461
H    2.1790784  -1.5386088  -4.6629755
O   -1.8086291  -0.1252404  -1.6040968
H   -1.8815046   0.2355396  -0.7003753
H   -1.8126393   0.5866864  -2.2714272
H   -1.0206821  -0.6933768  -1.6965426
64
   Energy =    -1224.1292641951  kJ/mol
O    3.7136768   1.0092476   0.1669939
H    3.2542722   0.6697094   0.9347911
H    4.5919345   1.2170493   0.4853226
O    1.9556236   0.1634914   2.1117408
H    1.5852735  -0.6622580   1.8005655
H    2.2147076  -0.0152083   3.0155069
O    0.5695149  -0.8697090  -5.4381107
H    0.6536524  -1.6501777  -4.8907163
H    0.8212767  -1.1625019  -6.3137474
O   -0.7242848  -5.1228446  -0.4986361
H   -0.8204793  -6.0045200  -0.1391276
H    0.2130272  -4.9396930  -0.4373742
O    3.1826524  -3.2494455  -2.4736851
H    3.3698611  -2.3267813  -2.3019441
H    3.9995111  -3.5976243  -2.8305670
O   -1.4971986  -2.9722788   1.3096463
H   -1.4332286  -3.7394089   0.7410774
H   -2.1466772  -2.4122848   0.8848693
O   -1.3983965   2.2075129  -3.0058559
H   -1.5634386   1.8201283  -2.1464692
H   -1.6080862   1.5107034  -3.6274168
O    3.0476140  -0.5498118  -2.0905882
H    2.1275654  -0.5587555  -1.8273736
H    3.4965795  -0.0951095  -1.3781789
O   -1.9362033   0.0093945  -4.7211920
H   -1.1183582  -0.2571295  -5.1406508
H   -2.5315073   0.1890720  -5.4486398
O   -3.1873813  -1.1619961  -0.1688122
H   -3.0464890  -1.4399383  -1.0736596
H   -4.1386570  -1.1581195  -0.0643577
O   -2.1247279  -1.7908460  -2.5617918
H   -2.2570839  -1.3030025  -3.3744060
H   -2.0849949  -2.7069588  -2.8356711
O   -1.4261437  -4.4743606  -3.0287352
H   -1.8219503  -5.1982229  -3.5137215
H   -1.2447261  -4.8371037  -2.1619271
O    1.8280218  -4.4095979  -0.1943416
H    1.7181762  -3.6104408   0.3205693
H    2.3548075  -4.1399372  -0.9464261
O    0.6871341  -2.7701135  -3.5648237
H    0.0850715  -3.5123468  -3.5152091
H    1.5379099  -3.1345941  -3.3215423
O    1.9604338   3.0671639  -0.6897287
H    2.6679092   2.4572816  -0.4814657
H    1.2965516   2.9020730  -0.0205076
O   -1.4065467   0.9123907  -0.5626387
H   -2.1230797   0.3802177  -0.2173511
H   -1.0368079   1.3451865   0.2066677
O    2.3855978   1.0094841  -4.2958552
H    1.7948150   0.4081147  -4.7488252
H    2.7840734   0.4798652  -3.6055130
O    0.4556926  -0.8875127  -1.4665123
H   -0.2453455  -0.2679689  -1.2651112
H    0.0731723  -1.4809707  -2.1125286
O    0.9841100  -1.9725334   0.9532469
H    0.7877723  -1.6293379   0.0817427
H    0.1429115  -2.2897016   1.2813333
O    0.2091270   2.1439085   1.3471913
H   -0.0702242   2.7277170   2.0521607
H    0.7500672   1.4847753   1.7816776
O    1.0671234   2.7990730  -3.0707020
H    1.4121532   2.9122558  -2.1649814
H    1.5763631   2.1276906  -3.5627450
H    0.1147736   2.5865626  -3.0633024
64
   Energy =    -1224.0756018181  kJ/mol
O    4.0723114   1.7734530  -1.2250676
H    4.9973023   1.9889881  -1.3424885
H    4.0762206   0.9931995  -0.6709553
O    3.0984198  -0.2151478   2.9073572
H    3.7365881  -0.4825656   3.5684776
H    2.3854229  -0.8478078   2.9923752
O   -1.9324776   0.3638191  -3.3639140
H   -1.4295990  -0.4131535  -3.1204432
H   -2.3156695   0.1452183  -4.2131660
O    1.0517296  -3.7682807   0.6534053
H    1.3675118  -4.6069768   0.9891458
H    1.7231956  -3.4910804   0.0303927
O    2.1001661  -1.8155915  -3.4589415
H    2.4374426  -2.0420046  -4.3254477
H    2.2377125  -0.8712508  -3.3871584
O    1.1444448  -2.0033320   2.9314949
H    0.2543612  -1.6620066   3.0157525
H    1.1161300  -2.5574105   2.1517215
O   -0.3482475   1.4262390   1.7642490
H    0.3756127   1.8245469   2.2471864
H   -0.7171907   0.7846394   2.3709468
O    2.0012568   0.8171871  -2.7790409
H    2.8365924   1.2188009  -2.5407721
H    1.5522504   0.6842019  -1.9444395
O   -3.3496804   0.8150866  -1.0589177
H   -3.0166879   0.7019986  -1.9489617
H   -4.2941885   0.9238563  -1.1681195
O   -1.4253896  -0.8052197   2.9773233
H   -2.1038068  -0.9508235   3.6364144
H   -1.8395220  -1.0472053   2.1491998
O   -1.9123010  -1.1359470   0.3835393
H   -1.9871832  -2.0161296   0.0154054
H   -2.5682322  -0.6223008  -0.0873886
O   -1.3124872  -3.6454464  -0.6935180
H   -1.7417918  -4.4931750  -0.8071185
H   -0.5163699  -3.8437684  -0.2008550
O    2.9918185  -2.9634271  -0.9713793
H    3.3197586  -2.1583851  -0.5711120
H    2.7580558  -2.7096146  -1.8640077
O   -0.4183157  -1.6276668  -2.3642175
H   -0.7632327  -2.4463010  -2.0082379
H    0.3597235  -1.8889975  -2.8563683
O    2.1934468   3.4782792  -0.0009731
H    2.1734110   3.1013274   0.8784342
H    2.8787753   2.9893241  -0.4560543
O   -1.9672948   2.9699820   0.1932722
H   -2.4979248   2.3209287  -0.2682610
H   -1.5281466   2.4737495   0.8837456
O   -0.0550628   2.5260624  -3.4662055
H   -0.7553221   1.8739160  -3.4801093
H    0.7515820   2.0115515  -3.4448977
O    0.7407135   0.1154352  -0.4396571
H    0.2964043   0.5490307   0.2886530
H    0.1252461  -0.5575404  -0.7297518
O    3.3468512  -0.4097248   0.1553558
H    3.4932030  -0.4016700   1.1010658
H    2.4023511  -0.2904159   0.0577021
O    2.0939463   2.3352600   2.6398267
H    2.3338950   2.9153599   3.3621563
H    2.5344980   1.5093414   2.8388843
O   -0.0463388   3.7658819  -1.2456950
H   -0.8022270   3.4881745  -0.6946076
H    0.8002464   3.6339718  -0.7787059
H   -0.0501295   3.3099197  -2.1084057
64
   Energy =    -1224.0688115508  kJ/mol
O    0.1371345  -1.0893162   1.8874283
H   -0.1265535  -0.3053118   2.3687359
H    0.4917990  -1.6739442   2.5569614
O    1.1623495  -0.6719399  -2.6579396
H    1.9392243  -1.1316235  -2.9757567
H    1.3844968  -0.4157060  -1.7630396
O   -3.5586434   4.2184296   1.6774342
H   -2.6417907   4.3881526   1.4619662
H   -3.7917924   4.9103730   2.2960676
O    2.6148419   2.7583671   0.5620603
H    2.3828369   1.8505885   0.3672196
H    2.4269508   3.2330702  -0.2473871
O    0.9616651   3.4629648   2.4993056
H    1.4239057   3.8508604   3.2420855
H    1.6524066   3.2467563   1.8732214
O    1.0576054   2.0746776  -3.6275108
H    1.0942076   1.1526021  -3.3739593
H    0.1649996   2.1998306  -3.9491361
O   -4.8875427   1.0811189  -1.1212468
H   -4.1605092   0.9279674  -1.7244202
H   -4.8981897   2.0295924  -0.9942196
O   -0.8358112   1.3409588   2.4068289
H   -0.2032813   2.0146366   2.6556569
H   -0.9996408   1.4973683   1.4770186
O   -4.6364905   3.9029477  -0.8221268
H   -4.4178543   4.1074045   0.0868544
H   -5.4218260   4.4194170  -1.0020131
O   -1.6774350   2.4719493  -4.2781048
H   -1.9289955   3.1798259  -3.6852479
H   -2.0173735   2.7412454  -5.1312008
O   -2.1244246   3.9264876  -2.0884241
H   -3.0015852   4.1176128  -1.7568948
H   -1.6335887   4.7361361  -1.9491385
O   -0.1178597   5.7428463  -1.4140683
H    0.1018173   6.6438423  -1.6502874
H    0.6492150   5.2329024  -1.6736930
O    1.9004105   3.9731018  -1.9397841
H    2.6928053   4.2693129  -2.3872444
H    1.5595861   3.2716889  -2.4945001
O   -1.0094398   4.3795973   0.8427992
H   -0.3031207   4.2615498   1.4776450
H   -0.6774735   5.0396050   0.2344905
O   -2.2127033  -1.7250264   0.4743683
H   -1.4253270  -1.5926831   1.0019808
H   -1.8926829  -1.7736093  -0.4262304
O   -2.5056127   0.6355332  -2.3935022
H   -2.2796609   1.0954641  -3.2017477
H   -2.2076590  -0.2624904  -2.5371285
O   -3.5538986   1.5783866   2.7820041
H   -3.6854901   2.4672602   2.4527038
H   -2.6076474   1.5058080   2.9052610
O   -1.0622800   1.7608560  -0.2961810
H   -1.5932962   1.4115454  -1.0116215
H   -1.1370889   2.7109181  -0.3835700
O    1.2993414   0.3815808  -0.2142264
H    0.5017785   0.9049813  -0.2903612
H    1.1163741  -0.2325418   0.4965674
O   -1.3014569  -1.8338266  -2.2512890
H   -1.4492144  -2.6603007  -2.7105923
H   -0.3938084  -1.6065829  -2.4522510
O   -4.1594799  -0.1174546   0.9828450
H   -3.4081920  -0.7093376   0.7893853
H   -3.9352138   0.5222685   1.6847314
H   -4.4706900   0.3355387   0.1765380
64
   Energy =    -1223.6789157131  kJ/mol
O    2.8520075   4.2459275   2.1135538
H    2.6807126   3.3087358   2.2040036
H    1.9861694   4.6386374   2.0042165
O    0.6128845   4.6283335  -1.0777971
H   -0.1631925   4.6644388  -1.6365922
H    0.3178877   4.9724527  -0.2349388
O   -0.0075332   0.2660445   2.6225873
H    0.8717555   0.6382761   2.5581963
H   -0.0973083   0.0204874   3.5431813
O    3.3746853   1.5987342  -2.4497598
H    3.2837121   0.7633929  -2.9077773
H    3.3270703   2.2581711  -3.1416608
O    2.2360995   1.5313740   1.8577556
H    3.0236321   0.9888595   1.8214026
H    1.9935115   1.6638709   0.9415423
O    2.9183213   3.7128357  -4.1015942
H    3.3135661   3.9418144  -4.9425470
H    1.9970458   3.5526390  -4.3051617
O    0.3795604   2.9765288  -4.4833610
H   -0.3192717   3.3472601  -3.9448043
H    0.2633973   2.0295521  -4.4085778
O    2.4500250  -0.7995015  -0.6275443
H    2.4943500  -1.0705658  -1.5442835
H    1.6735315  -1.2410123  -0.2840660
O    3.1105854   5.4376607  -1.8753621
H    3.2009297   4.9450008  -2.6908224
H    2.1856326   5.3527138  -1.6449327
O   -2.6697436   2.3487666  -1.1753291
H   -2.4692204   2.5368443  -0.2586675
H   -2.1861737   1.5454251  -1.3667811
O   -0.0857442  -1.4803757   0.4716321
H   -0.1324056  -1.0084988   1.3028999
H   -0.4883075  -2.3290930   0.6545884
O    4.3873487  -0.0082285   1.0457653
H    4.9767504  -0.6360332   1.4632795
H    3.8693144  -0.5339537   0.4365817
O   -1.5070533   4.1833482  -2.7314382
H   -2.1416260   4.7824031  -3.1242512
H   -2.0383588   3.5694929  -2.2247358
O    1.2967726   2.0314330  -0.6903512
H    2.0108993   1.7389501  -1.2563266
H    1.1677907   2.9508424  -0.9225179
O   -0.9804928   2.5007599   1.2079159
H   -0.3000179   2.2354867   0.5895024
H   -0.9700767   1.8215603   1.8820307
O    2.6031361  -0.8911782  -3.4504584
H    1.7547651  -0.6901278  -3.8450425
H    3.0190809  -1.4916238  -4.0687676
O    0.1211408   0.0931451  -4.1216465
H   -0.3116249   0.0440882  -3.2694972
H   -0.5031194  -0.3006469  -4.7308085
O    0.1225884   4.9796476   1.6235634
H   -0.3340138   5.6361047   2.1493292
H   -0.3980474   4.1835654   1.7286480
O    5.2768766   2.1684498  -0.5596764
H    4.7418345   1.8940714  -1.3041881
H    5.1466340   1.4827254   0.0950528
O   -0.7076297   0.3603313  -1.5742779
H    0.0056006   0.9336628  -1.2941980
H   -0.6801883  -0.3738744  -0.9610568
O    4.3932404   4.4619846   0.0844315
H    4.7647462   3.5890192  -0.1438238
H    3.9251313   4.8575917  -0.6748804
H    3.8145294   4.4070572   0.8681803
64
   Energy =    -1223.1949178078  kJ/mol
O   -2.1502852   0.3650955   1.8069044
H   -1.8011689   1.2123997   2.0826663
H   -2.9705740   0.2743917   2.2914148
O    1.2436476   2.7635087   3.8779737
H    1.3334707   2.7919362   4.8303261
H    1.5101430   1.8761824   3.6382166
O    1.1004711   0.3182079  -3.8954119
H    0.7958299   1.1860994  -3.6311972
H    0.9069101   0.2706465  -4.8314265
O   -1.5092508   4.7740953   0.1841650
H   -0.6252707   5.1323587   0.1062051
H   -1.4668327   4.1938540   0.9440150
O   -2.1283582   3.2341408  -1.8883835
H   -1.9842312   3.8543285  -1.1739286
H   -2.8995017   3.5694511  -2.3452816
O    2.6453419   4.4422916   2.0636535
H    2.1866106   3.9538715   2.7469270
H    3.3730583   3.8746997   1.8104353
O    3.3671913  -1.4494201  -0.4929943
H    3.7239964  -0.9293436   0.2267708
H    3.4644736  -0.8907700  -1.2639013
O   -1.4681288   0.7784930  -0.8381714
H   -1.9468288   0.5921257  -0.0307280
H   -1.9081841   1.5442561  -1.2066946
O    3.5722415   0.2463940  -2.7621954
H    2.7769628   0.1961963  -3.2921608
H    4.2787182   0.0231867  -3.3679350
O    4.7270430   2.6744115   1.0633488
H    5.5802861   3.1029636   0.9987694
H    4.3900138   2.6746551   0.1676577
O    3.2865425   2.4991881  -1.1689186
H    3.4776258   1.8302047  -1.8260333
H    3.0912680   3.2860790  -1.6773690
O    2.1828467   4.7658102  -2.2756101
H    1.8786363   5.2124061  -1.4857624
H    2.5188058   5.4670932  -2.8334495
O    1.2371760   5.6408298   0.1179578
H    1.7069969   5.1605779   0.7994838
H    1.3018825   6.5581616   0.3828480
O    0.4269031   2.5895166  -2.7048551
H    0.9302932   3.4025474  -2.7426772
H   -0.4790103   2.8735872  -2.5845388
O   -0.0548088  -1.5582427   1.9843239
H    0.5931273  -0.9685139   2.3693565
H   -0.8527934  -1.0331392   1.9265469
O    4.3979498   0.0259212   1.7167920
H    4.6927580   0.9213226   1.5518805
H    5.1370421  -0.3926666   2.1576753
O   -0.4482216  -1.3585778  -2.1818023
H    0.0952303  -0.9252989  -2.8396630
H   -0.9779486  -0.6551459  -1.8070704
O    0.9589483   1.6404736   0.2157093
H    1.6179147   2.0146980  -0.3687312
H    0.2668033   1.3324655  -0.3690279
O   -0.8236420   2.7367385   2.0145953
H   -0.1231049   2.5026503   1.4060710
H   -0.3742596   2.9161072   2.8402669
O    1.7719664   0.4623383   2.5284032
H    2.6932645   0.2068948   2.4858640
H    1.5802137   0.8143744   1.6594080
O    0.9364517  -2.2426587  -0.2565767
H    0.5432314  -1.9851920   0.5985691
H    0.3975026  -1.9238007  -1.0049410
H    1.8599982  -1.9360061  -0.3287692
64
   Energy =    -1223.1835847348  kJ/mol
O   -4.1958365   1.7591487   0.2866272
H   -4.9979770   1.5486407   0.7642339
H   -3.5358194   1.1727418   0.6558908
O   -1.4565203  -1.9141852  -0.2549362
H   -1.8904795  -1.7597359  -1.0937903
H   -1.6722612  -2.8205993  -0.0364858
O    0.2866981   5.9910949  -1.8333322
H    0.5080798   5.5773444  -0.9992746
H    0.5076962   6.9139572  -1.7094924
O   -0.5087047   1.7880285   3.0944591
H    0.3666585   1.5169963   2.8185386
H   -1.1025352   1.2509441   2.5702865
O   -0.9733376   4.3043891   2.4094625
H   -0.8149510   3.4291743   2.7626820
H   -1.1129577   4.8529130   3.1811353
O    1.2819309  -1.0247681   0.1172745
H    0.3978431  -1.3641803  -0.0207091
H    1.6159606  -0.8599355  -0.7642614
O   -0.7079975   2.8034833  -4.7785459
H   -0.5200510   1.9575592  -4.3724180
H   -0.0017214   3.3756220  -4.4790752
O   -2.4593776   3.8916231   0.1290912
H   -2.1210221   4.1317004   0.9914889
H   -3.2172993   3.3375057   0.3144555
O    1.4520005   4.2782900  -3.6148064
H    2.0478109   4.6920664  -4.2390261
H    1.1060885   5.0042132  -3.0959309
O    2.1079992  -0.2060628  -2.4743398
H    2.4005081   0.6872567  -2.2947007
H    2.8208549  -0.5946387  -2.9809923
O    2.1250466   2.3370317  -1.6965496
H    2.0838311   3.0465077  -2.3374834
H    2.6989182   2.6698395  -1.0067949
O    3.1349539   2.9981960   0.7897055
H    2.8412354   2.2227420   1.2674626
H    3.9922789   3.2001505   1.1639507
O    1.9451206   0.8223166   1.9614991
H    1.6589666   0.2093463   1.2845689
H    2.4273396   0.2814513   2.5866238
O    0.7672893   4.4393367   0.2835759
H    1.6322303   4.1495867   0.5730119
H    0.2600709   4.5239355   1.0906842
O   -4.0151099   1.5096769  -2.5103413
H   -4.1531226   1.6139748  -1.5691050
H   -3.5887114   0.6573456  -2.5973286
O   -0.4641521   0.5864896  -3.1643078
H   -0.5423314   1.1230252  -2.3757212
H    0.4052805   0.1916637  -3.1006631
O   -2.5003882   5.4211632  -2.1209509
H   -2.6134544   5.0464888  -1.2476317
H   -1.5872427   5.7066860  -2.1431608
O   -0.6050786   2.0515355  -0.8664888
H   -1.1581852   2.8008926  -0.6465157
H    0.2888265   2.3888846  -0.8118934
O   -1.9165171   0.5139202   1.0114743
H   -1.3396570   0.9361918   0.3752587
H   -1.8599503  -0.4187496   0.8046442
O   -2.5501945  -0.9744685  -2.6368225
H   -2.8564824  -1.5561177  -3.3323246
H   -1.7622132  -0.5662882  -2.9950480
O   -2.9081918   3.4959147  -3.7163318
H   -2.7699580   4.2522750  -3.1155023
H   -2.0767284   3.2356816  -4.1558008
H   -3.3133737   2.7412619  -3.2488786
64
   Energy =    -1223.0373916940  kJ/mol
O    1.9042066   5.3213911  -1.4637006
H    1.9496232   5.0413108  -0.5497293
H    0.9977902   5.6041855  -1.5832326
O   -1.3270212   3.2184990  -1.9374739
H   -2.2145395   2.8675707  -1.8666803
H   -0.8599947   2.8421168  -1.1917703
O    0.3090336   5.0187335   2.9592423
H    0.1556152   4.2331631   3.4838308
H   -0.5245725   5.1786637   2.5172304
O    1.4880206   0.0596459  -0.5940137
H    1.0624781  -0.3444621  -1.3499645
H    1.4507081  -0.6099604   0.0886915
O    1.7944322   4.0671591   0.9343289
H    2.6088850   3.6764118   1.2502947
H    1.4154087   4.4883955   1.7055308
O   -0.0424318  -0.4940952  -2.7846814
H   -0.8968023  -0.5049762  -2.3536548
H   -0.0692723  -1.2354015  -3.3893267
O   -2.2682295  -0.4654297  -1.2569267
H   -2.0946294  -0.7491854  -0.3595990
H   -2.7938550   0.3284174  -1.1600982
O    2.3097188   0.8730374   3.0277197
H    1.6092038   1.3786663   3.4393863
H    1.8691347   0.1061902   2.6620937
O    0.4760497   2.1355177  -3.7432680
H   -0.2615492   2.5330022  -3.2808773
H    0.3989139   1.1997048  -3.5584555
O   -3.6239036   3.3631055   1.3514346
H   -3.1471144   4.1903465   1.2866618
H   -4.4013555   3.5740770   1.8680688
O    0.1043782   2.3994519   4.1125782
H   -0.6413235   2.0373581   3.6343854
H   -0.0966742   2.2319655   5.0331093
O    3.7027791   1.5919250  -1.1764052
H    3.9306714   1.9430874  -0.3158233
H    3.0544018   0.9120540  -0.9941042
O   -3.7205565   2.0424769  -1.1094338
H   -4.5771717   2.0487112  -1.5360749
H   -3.8621090   2.4990169  -0.2803467
O    0.0065676   2.2125547   0.1774718
H    0.5067939   1.4425151  -0.0920909
H    0.6688337   2.8390423   0.4686214
O   -2.0124800   5.5925808   1.2382843
H   -1.6423779   5.7325379   0.3669132
H   -2.3450718   6.4513793   1.4984747
O    1.0590871  -1.4007322   1.7197086
H    1.3616717  -2.2650067   1.9977795
H    0.1044125  -1.4586466   1.7527779
O   -1.6906144  -1.0796347   1.5156693
H   -1.8233366  -0.2058634   1.8827657
H   -2.3356068  -1.6279192   1.9620103
O   -0.9583095   5.7815691  -1.3140015
H   -1.2145534   4.9356802  -1.6809652
H   -1.3258805   6.4264286  -1.9180703
O    3.9011601   2.4278092   1.5125929
H    3.4405245   1.8042433   2.0736915
H    4.7361466   2.5777651   1.9554947
O   -1.6289939   1.5335648   2.1852016
H   -2.4023731   2.0810528   2.0510645
H   -1.0297622   1.7888462   1.4840568
O    2.5600538   3.2267034  -2.7496224
H    3.0269170   2.6102525  -2.1544647
H    1.7797955   2.8045698  -3.1560530
H    2.3165985   4.0504679  -2.2866676
64
   Energy =    -1222.9920072873  kJ/mol
O    5.6041176  -1.4919625   0.2941324
H    6.1978219  -2.0415213   0.8053580
H    5.1701568  -0.9389018   0.9434807
O    4.3652526   0.2438832   1.8351795
H    3.4149146   0.1800253   1.7422749
H    4.5884914   1.0878546   1.4430981
O    2.3084426  -1.7390745  -5.3627244
H    1.7097886  -2.0029685  -4.6642800
H    2.1562167  -2.3744249  -6.0620158
O   -1.8716771  -0.6768539  -0.1321828
H   -2.7413341  -0.6524784   0.2665074
H   -1.4776873   0.1638408   0.0998853
O    1.4063038  -3.7903336  -0.9957883
H    1.2690495  -4.7348748  -0.9261150
H    0.9020403  -3.4205176  -0.2713535
O   -0.6748956   1.5174795   0.6366665
H   -0.4061038   2.1472602  -0.0318980
H    0.1467926   1.1731476   0.9861164
O    4.1517954   2.1753362  -4.1930285
H    3.7798768   2.4447321  -3.3534133
H    3.4127615   1.8045713  -4.6749139
O    3.7308317  -2.2724098  -1.5131103
H    4.3704138  -2.1673523  -0.8090159
H    3.1439853  -2.9619467  -1.2032695
O    1.8886140   0.9772628  -5.4935220
H    2.0473486   0.0428080  -5.6256163
H    1.7166233   1.3178386  -6.3711772
O    0.3997828   3.1211048  -1.4806236
H    0.2057643   2.5535163  -2.2263121
H   -0.0258863   3.9512835  -1.6938384
O    0.2544615   1.0593159  -3.2262350
H   -0.5291197   0.5180359  -3.3204036
H    0.6396489   1.0782946  -4.1020899
O   -1.6994041  -0.9071419  -2.8612585
H   -1.8872233  -0.8272748  -1.9262738
H   -2.5491161  -1.0895884  -3.2619507
O    0.0090535  -2.4039199   0.9729017
H   -0.3486213  -2.8418689   1.7449902
H   -0.7245086  -1.8994654   0.6218127
O    0.8411203  -2.0737348  -3.1515824
H    0.9602064  -2.7877479  -2.5255992
H   -0.0923104  -1.8676744  -3.1057855
O    6.6803620   0.5629034  -1.2953386
H    6.2784172   1.3001264  -0.8362157
H    6.4310408  -0.2047370  -0.7811222
O    3.1715000   2.5223977  -1.6307056
H    2.3602996   3.0167314  -1.5147774
H    2.9053584   1.6055574  -1.5641943
O    4.8179991  -1.9326376  -4.0295928
H    4.4891337  -2.2099330  -3.1747208
H    4.0385320  -1.8857416  -4.5828406
O    2.2113444   0.0060623  -1.5010329
H    2.7137291  -0.7946650  -1.6503538
H    1.5163594  -0.0206265  -2.1584025
O    1.6329122   0.0081470   1.1441142
H    1.2326410  -0.8296664   1.3758533
H    1.7872624  -0.0522304   0.2015741
O    5.1864166   2.4294378   0.1802213
H    5.5453369   3.2607899   0.4898681
H    4.4585466   2.6793575  -0.3886343
O    5.8638907   0.3628731  -3.6832680
H    6.1935666   0.4477688  -2.7687779
H    5.4827673  -0.5212701  -3.8420806
H    5.2241461   1.0681998  -3.8964036
64
   Energy =    -1222.9059692858  kJ/mol
O    4.1467515   0.6461714  -0.9592583
H    3.9724982  -0.1114379  -0.4011228
H    4.9608290   1.0145034  -0.6165330
O    1.1793482  -1.4997470   2.0735406
H    1.2682753  -1.6948136   3.0062208
H    0.6376076  -2.2101275   1.7304257
O    0.5175573  -1.3698686  -6.0562920
H    0.9785929  -2.1374260  -5.7184265
H    0.5674402  -1.4595744  -7.0077729
O    1.3026192  -5.2333896  -0.6599442
H    1.3765533  -6.1611582  -0.4371650
H    2.2070797  -4.9394668  -0.7667700
O    4.1143840  -3.1986659  -3.7128925
H    4.0883720  -2.2466308  -3.6190632
H    4.9733985  -3.3787905  -4.0943378
O   -0.2086580  -3.5002183   0.9883846
H   -0.9520580  -3.3229988   0.4123630
H    0.3350228  -4.1150456   0.4961957
O   -1.7386495   1.0790989  -3.2497446
H   -1.7226206   0.6396126  -2.3997764
H   -1.8238645   0.3688931  -3.8855098
O    3.3801103  -0.6110114  -3.3122771
H    3.8800300  -0.1096709  -2.6683910
H    2.5718949  -0.8472165  -2.8574735
O   -1.9450087  -1.2186717  -4.9307540
H   -1.1036368  -1.3191684  -5.3755516
H   -2.5712785  -1.0561168  -5.6358876
O   -2.5210709  -2.7016681  -0.5957677
H   -2.6604763  -2.9781876  -1.5012810
H   -3.3675088  -2.8375073  -0.1703951
O   -2.4499155  -3.3979013  -3.2885250
H   -3.0390634  -4.0005801  -3.7418840
H   -2.3427253  -2.6654398  -3.8950410
O    0.2608681  -3.8949311  -2.7741214
H   -0.6866489  -3.9725383  -2.8838476
H    0.4824636  -4.5611363  -2.1238004
O    3.7104743  -4.1725021  -1.0198535
H    3.6968012  -3.3393878  -0.5491255
H    3.8957285  -3.9322428  -1.9274920
O    1.6823079  -3.5374075  -5.1385956
H    2.5865825  -3.4614092  -4.8346829
H    1.1945396  -3.8310748  -4.3693798
O    1.7085309   2.0427356  -1.0748829
H    2.5831430   1.6564668  -1.0336347
H    1.2372696   1.6484859  -0.3411723
O   -1.1569591  -0.3265160  -0.9750514
H   -0.9192985   0.1300460  -0.1682554
H   -1.7263781  -1.0401432  -0.6880852
O    1.9467124   0.8884795  -5.1228778
H    2.6234829   0.4448626  -4.6119601
H    1.4391987   0.1788465  -5.5161998
O    1.1968635  -1.4783134  -1.8889094
H    0.8711619  -2.3289878  -2.1823761
H    0.4134292  -1.0045459  -1.6102943
O    3.0996898  -1.6002528   0.0482270
H    2.7083971  -1.5989330   0.9215766
H    2.3523393  -1.5995020  -0.5495338
O    0.2065092   0.8657829   1.0794515
H   -0.0607120   1.4817756   1.7613585
H    0.5603435   0.1165017   1.5582315
O    0.5745337   2.1124866  -3.3889702
H    1.1081445   1.6625219  -4.0708623
H   -0.3308773   1.7505471  -3.3513359
H    1.0086480   2.0730976  -2.5159416
64
   Energy =    -1222.8936924176  kJ/mol
O    2.3185031   3.3024488   1.0655246
H    2.8873771   2.7778633   1.6285908
H    2.6904755   4.1834185   1.1026750
O    2.5406078   1.2243622   5.0583467
H    3.0245360   1.3591547   4.2437942
H    2.5866735   0.2808149   5.2114734
O   -0.1279316  -2.0529731  -1.7585215
H   -0.1142420  -2.4360759  -2.6353887
H    0.7618520  -2.1767972  -1.4286671
O    4.3903354  -2.5910262   2.7281841
H    3.8991121  -2.2099619   3.4557422
H    4.7268554  -1.8367776   2.2447436
O    4.1282894  -0.2650179  -1.2623283
H    3.4431220   0.3986161  -1.1849537
H    4.5286322  -0.0982259  -2.1154153
O    2.9100260  -1.6397323   5.0116711
H    2.0752542  -2.1074742   4.9966741
H    3.3623295  -1.9807702   5.7830114
O   -2.5532839  -0.6382406   1.6494258
H   -1.9571120  -0.6557652   2.3978396
H   -2.3414881  -1.4300088   1.1553642
O    1.9459411   1.2127610  -0.6941036
H    2.1220044   2.0976689  -0.3750565
H    1.6812135   0.7248763   0.0854726
O   -1.6250548  -2.9971476   0.3412977
H   -1.2270825  -2.7590323  -0.4958226
H   -2.2850592  -3.6523157   0.1154656
O    0.4143867  -2.7879876   4.6446242
H   -0.0290793  -3.4424172   5.1839859
H    0.4339009  -3.1724478   3.7684616
O    0.6223962  -3.1840934   2.0289317
H    1.2903720  -3.7829580   1.6957340
H   -0.1403776  -3.3421672   1.4730179
O    3.0146693  -4.2469772   1.1575594
H    3.5777374  -3.7569791   1.7564814
H    3.4240759  -5.1097277   1.0951172
O    5.3931514  -0.3390911   1.2128242
H    6.3476775  -0.2778269   1.1815528
H    5.1207018  -0.3102704   0.2958772
O    2.2604309  -2.2110307  -0.5180789
H    3.0142458  -1.7536489  -0.8901224
H    2.6254707  -3.0156961  -0.1505049
O   -0.3518404   2.9097098   1.9186843
H    0.5319538   3.1074152   1.6093761
H   -0.2311871   2.6266494   2.8248691
O   -0.5134156  -0.4476648   3.4507856
H   -0.3219103  -1.1594429   4.0611535
H   -0.4691146   0.3450473   3.9851040
O   -0.5855474   0.7771926  -1.7221522
H   -0.5310355  -0.1754668  -1.7950893
H    0.3154073   1.0575423  -1.5623521
O    1.4693156  -0.3453724   1.4995282
H    1.5800459  -1.2406101   1.1799355
H    0.7748314  -0.4087473   2.1549110
O    3.4527747   1.2728899   2.4189839
H    4.3038197   0.9389622   2.1360246
H    2.8296877   0.5961573   2.1550770
O    0.0398594   1.9664491   4.5499669
H    0.9436348   1.7983168   4.8159985
H   -0.3297599   2.4806384   5.2674920
O   -1.8168756   1.4389551   0.4086322
H   -2.1355541   0.6459159   0.8795022
H   -1.2457622   1.9854143   0.9808188
H   -1.3624953   1.1998871  -0.4211694
64
   Energy =    -1222.7015490388  kJ/mol
O    1.0670119  -3.7811068   2.8066914
H    1.2980038  -4.3778734   3.5182837
H    1.0948799  -2.9111629   3.2045257
O    1.2310972  -1.0799134   3.4408057
H    1.8747736  -0.7922555   2.7936698
H    1.5645377  -0.7487766   4.2744826
O   -2.2017069  -4.0865491  -2.9625267
H   -2.7886917  -3.7389826  -2.2913355
H   -2.7369615  -4.7141968  -3.4477197
O   -4.7176102   0.7405888   1.1635935
H   -5.4268225   1.2849394   1.5049900
H   -3.9358559   1.2866637   1.2443010
O   -3.7412737  -3.8675812   1.6453947
H   -4.3557734  -4.4794927   2.0501239
H   -3.8505123  -3.0555562   2.1398982
O   -2.2747146   2.0035825   1.4814853
H   -1.8408733   1.3213298   1.9935052
H   -2.2123848   2.7882590   2.0257729
O    1.6078326  -1.7198956  -2.8662171
H    1.5264952  -1.0278813  -2.2102052
H    0.7535470  -1.7438600  -3.2968831
O   -1.0710597  -4.0830732   1.0151167
H   -1.9388424  -4.1889961   1.4044556
H   -0.4714256  -4.0863461   1.7609582
O   -1.0239965  -1.8077471  -3.9785781
H   -1.0614330  -1.7203592  -4.9308455
H   -1.4350946  -2.6530582  -3.7988593
O   -0.5572384   1.8741112  -0.8975352
H   -1.1734045   1.3639540  -1.4228259
H   -1.0388964   2.0817416  -0.0970688
O   -2.1638713  -0.1613896  -2.0051337
H   -3.1204312  -0.1581013  -2.0340081
H   -1.9008680  -0.5976656  -2.8152842
O   -4.8621326  -0.4677932  -1.3232282
H   -5.6874125  -0.2779024  -1.7689926
H   -4.9163344   0.0183384  -0.5006775
O   -3.8628270  -1.4906117   2.8545932
H   -2.9666481  -1.1648523   2.9358053
H   -4.3139901  -0.8249657   2.3357304
O   -3.4310952  -2.8768639  -0.9331058
H   -3.7080587  -3.3114655  -0.1267164
H   -4.0664792  -2.1718805  -1.0561377
O    2.9752322  -3.3782550   0.7166848
H    3.0962714  -2.4399043   0.8605556
H    2.3752923  -3.6519139   1.4102512
O    1.2235952  -0.1441642  -0.6340930
H    0.5100666  -0.7211466  -0.3623957
H    0.8124801   0.7139279  -0.7366289
O   -0.1473718  -5.1814786  -1.3518184
H   -0.5129536  -4.9579228  -0.4961175
H   -0.8095484  -4.8913305  -1.9788650
O   -0.9779147  -1.5041549   0.0916704
H   -1.6039326  -1.2811659  -0.5969723
H   -1.1118412  -2.4394128   0.2440113
O   -1.3462325  -0.3053149   2.4593802
H   -1.2079256  -0.7302780   1.6131362
H   -0.5285472  -0.4476122   2.9358184
O    2.8901190  -0.6254055   1.3317491
H    3.6852204  -0.0928282   1.3266028
H    2.3640117  -0.2780701   0.6117348
O    2.0134200  -3.8751325  -1.6027594
H    1.8689902  -3.0516549  -2.1059596
H    2.3996119  -3.6915191  -0.7256462
H    1.1898512  -4.3928715  -1.5261675
64
   Energy =    -1222.6990750710  kJ/mol
O   -1.2286887   1.0196103   3.5152131
H   -1.2347194   0.8420041   4.4555699
H   -1.3039209   1.9714402   3.4503195
O    0.3760143  -1.4803923  -0.0369161
H    0.6112004  -0.8193319   0.6138818
H    0.6870406  -1.1207616  -0.8674459
O   -2.8010069   5.8975424  -0.3910523
H   -1.8612021   5.7220464  -0.3483971
H   -2.8715795   6.8482892  -0.3076778
O    2.6551070   2.6864507   1.3603433
H    2.0866478   1.9413406   1.5540344
H    3.5025709   2.4451375   1.7337387
O    1.0872921   4.8066534   2.1056852
H    1.5099934   5.4535267   2.6702469
H    1.7582841   4.1399068   1.9605303
O    1.4201112   0.0526710  -2.2535089
H    2.0834985  -0.4195153  -2.7563097
H    0.7303687   0.2457589  -2.8881927
O   -4.7385615   2.0972046  -1.5563413
H   -4.4331902   2.9299386  -1.9157209
H   -4.0311720   1.4807776  -1.7446737
O   -1.3834287   3.4627071   2.4298827
H   -1.3384922   3.0995697   1.5455959
H   -0.5969613   4.0023675   2.5079011
O   -3.5324727   4.4594090  -2.6095221
H   -4.0421946   4.9416779  -3.2602536
H   -3.3910364   5.0878028  -1.9017310
O   -0.7670795   0.7794163  -3.7938564
H   -0.9083689   0.6278433  -4.7281552
H   -0.8368319   1.7283668  -3.6914905
O   -1.0073380   3.2434394  -2.8328368
H   -0.3005428   3.8734768  -2.9719222
H   -1.8091432   3.7537032  -2.9450444
O    1.3158841   4.6889763  -2.5637929
H    1.8704166   3.9691719  -2.2634156
H    1.8897806   5.2197133  -3.1158910
O    2.5967632   2.5899550  -1.5362858
H    2.6664570   2.6170923  -0.5822116
H    2.1944658   1.7420304  -1.7234540
O   -0.2477899   5.0454937  -0.3259947
H    0.3545228   5.1516228  -1.0620703
H    0.2999015   5.1591779   0.4505112
O   -3.4264303   0.1887282   1.9337844
H   -3.0338358  -0.4339170   1.3222014
H   -2.7146517   0.4207537   2.5299276
O   -2.5016096   0.5349393  -1.6224491
H   -2.5293438  -0.3231212  -1.1995848
H   -2.0065373   0.3893564  -2.4284022
O   -3.8960978   4.4054544   1.7921957
H   -3.6664943   4.9592623   1.0462531
H   -3.0607737   4.2242394   2.2225979
O   -1.0506970   2.2904380  -0.0246925
H   -1.5725108   1.6971704  -0.5646881
H   -0.7850861   2.9884875  -0.6230478
O    0.7186349   0.8595452   1.4884442
H    0.1340524   1.3335545   0.8973184
H    0.2272695   0.7895395   2.3066805
O   -2.2808742  -1.5806084   0.0521137
H   -2.6033871  -2.4816282   0.0522460
H   -1.3277799  -1.6669155   0.0557796
O   -4.7702187   2.1533973   0.9721148
H   -4.7930167   2.1317302  -0.0031782
H   -4.2396011   1.4171929   1.3307701
H   -4.4491892   3.0144992   1.3001836
64
   Energy =    -1222.4957273070  kJ/mol
O    5.4730626  -3.0004711   0.7541333
H    6.0247085  -3.6412704   1.2023679
H    5.5232267  -2.2165696   1.3007898
O    5.3508445  -0.4672430   1.8955227
H    5.3235650   0.0497467   1.0906446
H    6.0433475  -0.0623585   2.4174033
O    0.1742826  -3.1918196  -3.3273679
H   -0.4129747  -3.8515230  -3.6958399
H   -0.1158924  -3.0917287  -2.4209289
O   -1.2233568   0.2661356   2.3033950
H   -0.5523968   0.9387681   2.1883754
H   -1.8065687   0.6211874   2.9739570
O    0.6493571  -3.9636912   1.4293846
H    0.3527837  -4.7661518   1.8582814
H    0.5707568  -3.2884687   2.1029926
O    0.7989181   1.9701250   1.9922586
H    0.9889756   2.3248930   1.1240022
H    1.5407588   1.3970709   2.1849567
O    3.1664031   0.0343159  -4.0455052
H    3.2550383   0.7363895  -3.4012321
H    2.2255763  -0.1359074  -4.0869793
O    2.8427640  -3.4227989  -0.1263373
H    2.2372124  -3.7781200   0.5239745
H    3.6940192  -3.4270262   0.3109246
O    0.4009075  -0.5901406  -4.1430262
H    0.2607084  -1.5272917  -4.0090737
H   -0.0307828  -0.3995432  -4.9755929
O    1.2743515   2.8059309  -0.8012380
H    0.7098910   2.1335474  -1.1822051
H    0.8136123   3.6281693  -0.9670531
O    0.1174056   0.5390891  -1.6220245
H    0.0430201   0.2445196  -2.5295193
H   -0.7022347   0.2631754  -1.2122530
O   -1.9876776  -0.4997671  -0.1592634
H   -1.8544967  -0.1981953   0.7391622
H   -2.9308583  -0.4216538  -0.3012489
O    0.5102824  -1.9236647   3.1083584
H   -0.1986182  -1.3070636   2.9263849
H    1.3100801  -1.4122988   2.9871981
O   -0.1945286  -2.5660397  -0.7964192
H   -0.9221955  -2.0120854  -0.5144850
H   -0.0523450  -3.1661988  -0.0646788
O    6.1458847  -1.7483136  -1.7401268
H    5.8189005  -0.9278027  -1.3717595
H    6.0670306  -2.3802808  -1.0258085
O    3.5798541   2.2371118  -2.2357438
H    3.9076944   3.0003736  -2.7109316
H    2.8201978   2.5628614  -1.7533945
O    2.8505703  -3.9715190  -2.8300489
H    2.8277562  -3.9396662  -1.8738501
H    1.9510855  -3.7843224  -3.0978844
O    2.3129470  -0.7615548  -0.4267539
H    2.2761414  -1.7172144  -0.4615577
H    1.4967515  -0.4749401  -0.8360559
O    2.5145366  -0.1898766   2.2439606
H    3.4514335  -0.2278760   2.4353543
H    2.4504428  -0.4087341   1.3145282
O    4.7717849   0.3338003  -0.6037298
H    4.7181420   1.1774759  -1.0522665
H    3.8853016  -0.0228519  -0.6566237
O    4.4369993  -2.1452067  -3.5680399
H    3.8253107  -2.8602983  -3.3098411
H    3.9569328  -1.3137569  -3.7424328
H    5.1357016  -2.0175136  -2.8989395
64
   Energy =    -1222.3394148578  kJ/mol
O   -0.7207485   2.7581568  -4.4187013
H   -0.0732323   3.3146722  -3.9864227
H   -1.5045286   2.8351728  -3.8750023
O   -1.7423161   0.9676006  -1.1091027
H   -0.8598599   1.3291009  -1.0288535
H   -2.0078455   0.7807519  -0.2088622
O    0.7012895   6.0705297  -1.1232458
H   -0.1065219   5.6475287  -0.8327939
H    0.4489900   6.9776715  -1.2943889
O    2.5540691   0.1215941  -1.2614476
H    3.2826930   0.1996526  -0.6459272
H    2.1633818  -0.7294444  -1.0640950
O    1.2450505   3.9406366  -2.8593634
H    2.1431809   3.8813846  -3.1844823
H    1.1836538   4.8182258  -2.4826421
O    0.9461447  -2.0019185  -0.7448810
H    0.6449748  -1.7284589   0.1213567
H    1.1324308  -2.9358432  -0.6503641
O    0.3319217  -0.9186128   1.6180895
H   -0.4613455  -0.3907849   1.7073986
H    1.0262195  -0.3724817   1.9862508
O    4.4017411   3.3075522  -0.8378008
H    3.8838874   3.9555902  -0.3605947
H    4.4225333   2.5446456  -0.2603993
O   -0.8246382  -1.0670205  -2.7504600
H   -1.3161777  -0.4833363  -2.1729197
H   -0.2159124  -1.5227337  -2.1694009
O   -1.4443389   3.1878171   2.3029440
H   -1.7692261   3.7761166   1.6216193
H   -0.4915449   3.2551293   2.2437498
O    2.7353339   5.2264923   0.5710248
H    2.0881178   5.6714985   0.0242781
H    3.2011564   5.9343722   1.0157344
O    2.7848734   0.5870408  -3.9517066
H    2.8601854   0.3232335  -3.0348723
H    3.1566832   1.4684368  -3.9790871
O   -2.0150642   0.6650610   1.6150695
H   -2.7564636   0.3165123   2.1097331
H   -1.8934693   1.5505604   1.9570589
O    0.7736126   2.1387871  -0.8815827
H    1.3728861   1.3963455  -0.9557653
H    1.0201713   2.7190179  -1.6015773
O   -1.2598321   4.3262961  -0.3981914
H   -1.9218643   4.1615269  -1.0693216
H   -0.7219608   3.5347716  -0.3923043
O    4.3936738   0.8483662   0.6685602
H    5.2409175   0.4701294   0.9030095
H    3.8783898   0.8001931   1.4735527
O    2.4335349   0.8507251   2.5962230
H    2.0654590   1.7211531   2.4454696
H    2.5542612   0.8021829   3.5443370
O   -2.7362878   3.0780742  -2.4302929
H   -2.6794763   2.2382402  -1.9749881
H   -3.6579055   3.1558847  -2.6760928
O    3.7860754   3.1959229  -3.4527668
H    4.4792151   3.5800363  -3.9892977
H    4.1420683   3.1965483  -2.5644426
O    1.2940197   3.0915936   1.6268596
H    1.8079731   3.8952700   1.5506523
H    1.1881181   2.7881305   0.7254461
O    0.3048335   0.4238056  -4.4773634
H    1.2649699   0.4823563  -4.3133651
H   -0.1289848  -0.1692111  -3.8352430
H   -0.1089841   1.3075113  -4.4795576
64
   Energy =    -1222.1070118293  kJ/mol
O   -2.8108204   2.4987014   1.4213526
H   -2.1056133   2.6365680   2.0534341
H   -3.2359099   1.6908244   1.7085546
O   -1.7006991  -1.4536326   1.6019815
H   -1.7391735  -1.9094879   0.7614062
H   -1.0403133  -0.7726253   1.4756057
O   -0.3231862   1.6896306   5.4987734
H   -0.9594079   0.9772569   5.4387980
H   -0.5944003   2.1893757   6.2685454
O    1.9845499   1.2987081  -0.5278928
H    2.8793485   1.2048037  -0.2017506
H    1.4374629   0.9201807   0.1600491
O   -0.4876413   2.5705889   2.8817219
H   -0.4633662   2.4324001   3.8283823
H    0.1054674   3.3064337   2.7313696
O   -1.4496782   0.3502224  -2.0774434
H   -0.5756565   0.2731602  -2.4595412
H   -1.5903759  -0.4839994  -1.6300853
O    1.3103969  -2.4274683  -1.1358907
H    1.8623728  -2.2267750  -0.3803140
H    1.4809280  -1.7163828  -1.7532462
O    3.2605000   2.4514140   2.8685622
H    2.9456684   1.9439221   3.6163485
H    3.6396902   1.7999024   2.2789871
O    1.2569409  -0.0814076  -2.7143791
H    1.6770874   0.1279871  -3.5483348
H    1.6692114   0.5081877  -2.0832994
O   -0.7157985  -2.4774303   3.8806347
H   -1.1186901  -2.3648879   3.0199002
H   -0.8865737  -3.3912439   4.1078610
O    2.2299397   0.8215783   5.0354342
H    2.7652439   0.7945358   5.8282578
H    1.3748986   1.1311020   5.3336809
O    0.6118671   3.6678618  -0.6038495
H    1.2361338   2.9445168  -0.6578342
H    0.7889509   4.0748556   0.2440000
O   -1.3523730  -2.2683284  -0.9500578
H   -0.4117187  -2.4347905  -1.0076004
H   -1.7526747  -2.9769096  -1.4535680
O    0.3483643   0.3730483   1.4876679
H    0.8824817  -0.1158437   2.1134111
H    0.0808701   1.1592342   1.9632831
O   -2.0562268  -0.2610516   5.1107080
H   -2.6644088  -0.0634242   4.3987324
H   -1.6371655  -1.0802858   4.8478503
O    4.2690198   0.6056395   0.8982956
H    4.0943002  -0.3322857   0.9732663
H    5.1999189   0.6598391   0.6830272
O    3.1708891  -1.9175556   1.1170466
H    2.7306504  -1.8555501   1.9645113
H    3.6879706  -2.7208568   1.1734833
O   -3.5915179   0.1024252   2.6975110
H   -4.5067422  -0.1771637   2.7042814
H   -3.1372459  -0.5754468   2.1975332
O    1.4561088   4.2838634   2.0397466
H    1.7322020   5.1592272   2.3106007
H    2.1933024   3.7181952   2.2686926
O    1.6885807  -1.2375591   3.2761292
H    0.9780356  -1.7712992   3.6312328
H    1.9644217  -0.6871213   4.0087828
O   -1.6791417   2.5862004  -0.8496078
H   -2.1312215   2.5202469   0.0126332
H   -0.8129466   3.0270865  -0.7629409
H   -1.5907107   1.7107336  -1.2714177
64
   Energy =    -1222.0462752841  kJ/mol
O    0.8123932   3.8072542  -2.1557206
H   -0.0944206   3.7536246  -1.8546162
H    1.3321362   3.5252129  -1.4032771
O   -1.6207056   0.8218446  -1.9631843
H   -0.8207947   0.5398307  -1.5199440
H   -2.2869959   0.1979031  -1.6757726
O    1.4816446   2.2343016   2.4819458
H    0.5585740   2.1175038   2.2580034
H    1.4792991   2.8993276   3.1701218
O    2.4621651  -1.2551610  -2.3298648
H    2.9148080  -1.8935330  -1.7790046
H    1.8733833  -1.7803366  -2.8715084
O    2.2150284   2.4937973  -0.1797499
H    3.1512579   2.4343814  -0.3689460
H    2.1697990   2.6353510   0.7656432
O    0.3118944  -2.1671843  -3.7265489
H    0.2423370  -2.8617556  -4.3812120
H   -0.2901525  -2.4316531  -3.0312454
O   -1.2069523  -2.8285740  -1.6098800
H   -0.7539419  -2.6427489  -0.7876259
H   -2.0637468  -2.4139187  -1.5108071
O    5.0250464  -0.1318659   0.5714021
H    4.7746207  -0.9782180   0.2015017
H    4.4226131  -0.0023253   1.3036211
O   -0.4213155   0.5009931  -4.4275636
H   -0.1205773  -0.4047498  -4.3565874
H   -1.0177117   0.6144564  -3.6877738
O   -2.3392161  -0.5075154   1.6309552
H   -2.7284109  -0.7727967   2.4640245
H   -1.5605151  -1.0570052   1.5441396
O    3.1302391   0.0466451   2.7594165
H    2.4877258   0.7530013   2.6954733
H    3.5735107   0.2002841   3.5935368
O    3.5881537   1.0064268  -3.4735854
H    4.0612198   1.3944927  -2.7377427
H    3.3390972   0.1350976  -3.1660020
O   -3.3602555  -1.0664008  -0.8700887
H   -3.2582854  -0.9149881   0.0693407
H   -4.3062547  -1.1250057  -1.0023851
O    0.7895806   0.2254726  -0.7813716
H    1.2647073   1.0155671  -0.5247463
H    1.3938027  -0.2410317  -1.3585551
O   -1.0756871   2.0955435   1.7640143
H   -1.2769528   2.5357698   0.9384573
H   -1.5503627   1.2659763   1.7155125
O    3.8517827  -2.6136681  -0.2925111
H    3.3267495  -2.7715551   0.4918759
H    4.3953693  -3.3965398  -0.3789794
O    2.2943814  -2.4779214   2.0452188
H    2.3502938  -3.1064959   2.7646763
H    2.5656243  -1.6456881   2.4320859
O   -1.6137792   3.2402919  -0.8128154
H   -2.3785564   3.8102154  -0.8912649
H   -1.8581466   2.4444997  -1.2848860
O    4.7383736   1.9497280  -1.0744276
H    4.9889497   1.2026090  -0.5314026
H    5.5209273   2.4999411  -1.1013783
O   -0.1244740  -1.7399832   0.7819583
H    0.5654537  -2.1499764   1.3032612
H    0.3043469  -0.9964539   0.3587230
O    1.4226258   2.2124434  -4.0473928
H    1.1712196   2.8337114  -3.3381633
H    2.2699976   1.7713623  -3.8484100
H    0.7152470   1.5617521  -4.2159212
64
   Energy =    -1222.0003059886  kJ/mol
O    3.0862558   3.0931945   0.2878488
H    3.6697992   3.8168855   0.0606931
H    3.3555606   2.8354113   1.1692533
O    1.3393750   1.9610315   4.2135309
H    1.0437009   1.0642405   4.3690749
H    1.5489902   2.2989471   5.0840054
O    0.7123133  -2.2082784  -2.6660713
H    0.8791019  -2.7129280  -3.4619115
H    1.3884979  -2.4963398  -2.0531715
O    2.4685039  -1.7693290   2.8157487
H    3.3959454  -1.5397844   2.7608596
H    2.4263162  -2.6735032   2.5050391
O    4.6814319  -1.1957034  -0.3879326
H    4.1380017  -0.4587072  -0.6660898
H    5.4147675  -1.1985982  -1.0027999
O    0.6886618  -0.5844142   4.6074178
H   -0.1438455  -0.9497662   4.3085855
H    1.3543095  -1.1168732   4.1723869
O   -2.3920868   0.3698612  -0.7581451
H   -2.2022221  -0.5347531  -1.0060878
H   -2.1807697   0.4124859   0.1742601
O    2.7922508   0.6287244  -0.8462794
H    3.0076904   1.5171340  -0.5631445
H    2.1444269   0.3248351  -0.2108058
O   -1.7024805  -2.3234955  -1.3984595
H   -0.9166081  -2.3572309  -1.9435447
H   -2.3629948  -2.8010858  -1.8999369
O   -1.6788485  -1.6045590   3.3360204
H   -1.4483936  -2.1942794   2.6184052
H   -2.3969692  -2.0465320   3.7885839
O   -0.5762421  -2.7661053   1.0977416
H   -1.1267929  -2.8999544   0.3264897
H   -0.0560541  -1.9902905   0.8894936
O    1.7576465  -4.1223486   1.4522779
H    0.8251275  -3.9244371   1.3680715
H    1.7852788  -5.0451850   1.7041921
O    4.8972405  -0.5749565   2.2882546
H    5.7587335  -0.7038017   2.6845879
H    5.0232297  -0.7915198   1.3646322
O    2.6658335  -3.1560319  -1.0889915
H    2.4107909  -3.5672065  -0.2633160
H    3.3863420  -2.5718141  -0.8536017
O    0.3297448   3.4513596  -0.0234150
H   -0.0109769   3.3834784   0.8682980
H    1.2796917   3.3946019   0.0777323
O   -1.3405307   0.6483039   1.7849568
H   -1.3326622   1.5164968   2.1874867
H   -1.6601327   0.0669360   2.4746793
O    1.0777631   0.5897865  -2.9836422
H    1.8049531   0.6596243  -2.3654443
H    0.8664787  -0.3434363  -3.0011159
O    0.9899381  -0.4991450   0.8992229
H    0.3260585   0.0686759   1.2899845
H    1.5290170  -0.7815334   1.6378040
O    3.6971798   2.0516464   2.6429767
H    2.9379610   1.9211162   3.2107795
H    4.0970709   1.1849372   2.5740316
O   -0.5913741   3.1284113   2.6622382
H    0.0818214   2.8699503   3.2914099
H   -1.0368970   3.8667242   3.0772740
O   -0.7183210   1.9447372  -1.8227599
H   -0.0386787   1.4391991  -2.3072217
H   -1.3933535   1.3537672  -1.4390005
H   -0.3167363   2.5147136  -1.1400871
64
   Energy =    -1221.9688711729  kJ/mol
O    1.1420371   0.8347278  -1.6665999
H    1.1627857   1.1816005  -2.5582837
H    1.1810829  -0.1150081  -1.7776336
O    2.3592566   2.1413435   2.5500678
H    2.5484775   1.4179708   3.1473773
H    2.8394503   2.8848730   2.9139760
O   -0.5957959  -5.1943054   0.3255133
H    0.3433969  -5.0643202   0.4554061
H   -0.6650338  -6.0610355  -0.0742821
O    4.5956307  -1.9946307   3.2146069
H    5.5309486  -1.9019622   3.3947296
H    4.4977428  -1.7154572   2.3044797
O    3.4784320  -3.1775294  -1.1170362
H    4.1959495  -3.4111151  -1.7056427
H    3.8394001  -2.4875575  -0.5607161
O    2.9822189   0.1748683   4.2795878
H    2.2738638  -0.2906015   4.7239100
H    3.5696080  -0.5165194   3.9749432
O   -2.6872988  -1.8911309   2.3855269
H   -2.3962393  -2.7941061   2.5111106
H   -2.0031948  -1.3597508   2.7923294
O    1.0306267  -1.8522570  -1.3707071
H    1.8263893  -2.3407512  -1.5804369
H    1.0102000  -1.8261062  -0.4142814
O   -1.6030911  -4.5120930   2.7855547
H   -1.3740064  -4.8894074   1.9364343
H   -2.2022995  -5.1475568   3.1766894
O    0.7713845  -1.2854272   5.3241817
H    0.5523036  -1.4108295   6.2472901
H    0.7787886  -2.1692095   4.9571321
O    0.8068321  -3.4160213   3.6642051
H    1.5561427  -4.0097426   3.7075624
H    0.0510283  -3.9915781   3.5486790
O    3.3514457  -4.4801475   3.3030352
H    3.8898754  -5.1344948   3.7477535
H    3.8747985  -3.6794243   3.3312376
O    3.7414375  -1.3248586   0.7893061
H    2.8257317  -1.3987995   1.0573863
H    3.8334683  -0.4181847   0.4972034
O    1.9570915  -4.4689168   0.8349497
H    2.5267423  -4.6829879   1.5735449
H    2.5583954  -4.2363161   0.1277145
O   -1.2687260   1.0283859  -0.2522806
H   -0.4876079   1.0048491  -0.8046859
H   -0.9786735   1.4517220   0.5554987
O   -0.5375440  -0.3525670   3.1039805
H   -0.1928593  -0.4538079   3.9909946
H   -0.6040195   0.5939026   2.9789702
O   -1.4402528  -3.0433382  -1.3944186
H   -1.2751964  -3.8085273  -0.8438796
H   -0.5695627  -2.7043324  -1.6013609
O    1.1164418  -1.7340663   1.3576758
H    1.0928670  -2.5760617   1.8119216
H    0.6093054  -1.1456236   1.9166026
O    3.4179726   1.2248343   0.0644640
H    3.0638698   1.6463204   0.8472870
H    2.6921404   1.2286513  -0.5592381
O   -0.3539817   2.2162376   2.1897812
H    0.5857754   2.3523456   2.3088709
H   -0.7519402   3.0453710   2.4543907
O   -2.5449014  -1.1920760  -0.0438613
H   -2.0446046  -0.3579291  -0.1218853
H   -2.1402147  -1.8996889  -0.5802364
H   -2.6383096  -1.4635409   0.8887519
64
   Energy =    -1221.9014400889  kJ/mol
O   -2.6433786  -2.5079865   4.6478771
H   -1.8446757  -1.9882969   4.7364642
H   -2.8691266  -2.7556814   5.5442790
O    1.9274913  -2.1255859   3.9409202
H    2.6006690  -2.3783609   4.5724167
H    1.6516327  -2.9502339   3.5412840
O   -4.0961074   0.1210355  -1.1246817
H   -4.8134444   0.6132706  -1.5234090
H   -3.6969552   0.7351645  -0.5087481
O   -1.1305849   1.8763796   4.4124033
H   -0.4784339   2.1811374   3.7817900
H   -0.8891624   0.9668726   4.5866542
O   -3.5279556   1.8217260   3.2799876
H   -2.7062439   1.9166789   3.7612621
H   -4.1295400   2.4290865   3.7101745
O    2.5758607   0.0116371   2.0969445
H    1.9774025   0.7336498   2.2877238
H    2.3636844  -0.6548474   2.7501144
O   -1.5947867  -3.5437197  -1.4310825
H   -0.7923338  -3.3477735  -0.9478376
H   -1.8075837  -2.7278206  -1.8837164
O   -3.7009322  -0.8671599   2.7017845
H   -3.5789003  -1.3912826   3.4931472
H   -3.8174815   0.0271504   3.0219041
O   -1.9412988  -0.9120075  -2.4725629
H   -2.7580909  -0.5344809  -2.1467171
H   -1.9972573  -0.8205082  -3.4235349
O    2.2758979  -0.9470882  -0.3521836
H    3.1040079  -1.0345394  -0.8238162
H    2.5211853  -0.5816439   0.4976022
O   -0.0692155   0.4159441  -0.8090292
H   -0.5917071   0.0067625  -1.4985393
H    0.7864291  -0.0079056  -0.8728648
O   -0.3196624   2.9121598   0.0373471
H   -0.0940753   2.1502362  -0.4959766
H   -0.1225429   3.6633330  -0.5218791
O    0.9297807   2.3567784   2.4739540
H    1.5317976   3.0585032   2.7209547
H    0.5598052   2.6410683   1.6384011
O   -2.6896233   1.5041083   0.6808110
H   -3.0559835   1.7773168   1.5216372
H   -2.0724917   2.1985009   0.4509873
O   -2.1248736  -4.4243389   2.6498036
H   -2.3538901  -3.8269497   3.3615120
H   -1.1679393  -4.4324246   2.6418842
O    0.3512245  -2.7956669   0.3543296
H    1.1095019  -2.3046261   0.0385046
H   -0.2100973  -2.1353833   0.7602787
O   -4.8985040  -2.0436388   0.5559215
H   -4.7116395  -1.3856457  -0.1133901
H   -4.6876344  -1.6110632   1.3831238
O   -1.1508255  -0.8572449   1.5623210
H   -2.0826895  -0.8658716   1.7800506
H   -1.0517889  -0.1195304   0.9608059
O   -0.5309235  -0.8758309   4.2512948
H    0.3335432  -1.2576971   4.4020493
H   -0.6055002  -0.8193451   3.2988774
O    0.7502069  -4.2295364   2.5565281
H    1.1731546  -5.0812222   2.4488350
H    0.7600002  -3.8443005   1.6805437
O   -3.2944923  -3.9984754   0.3967358
H   -3.9326215  -3.2625211   0.4545985
H   -2.6512697  -3.8542404  -0.3227408
H   -2.8447588  -4.1456725   1.2501164
64
   Energy =    -1221.8266724346  kJ/mol
O   -0.3483652   1.4930674  -3.2647932
H    0.5330361   1.1525444  -3.1130464
H   -0.6235767   1.8341509  -2.4140454
O   -1.4154748  -0.4381119   0.0157744
H   -1.5669775  -0.7387535   0.9116052
H   -0.5860593  -0.8435283  -0.2363342
O    1.8434289   1.5558076   0.8549159
H    1.5887565   0.8824493   1.4854569
H    1.0236214   1.8112069   0.4323780
O    0.8153816  -1.7507608  -0.9528098
H    1.5333159  -1.8816961  -0.3337157
H    1.1574098  -1.1211190  -1.5871750
O    1.9133126   0.0821203  -2.6596891
H    2.6391929   0.5161826  -2.2118734
H    2.3183748  -0.3469539  -3.4131287
O   -2.2146025  -4.2505472  -1.6439883
H   -1.4060969  -4.3550847  -2.1452286
H   -2.7856438  -4.9499739  -1.9611085
O   -0.6763863  -3.7231421   0.6165456
H   -1.4026847  -4.1509664   0.1634360
H   -0.3011709  -3.1322359  -0.0360604
O    3.9975199  -3.0620133  -2.8218203
H    4.2882825  -2.5598338  -2.0608183
H    3.5730865  -3.8354487  -2.4510034
O   -2.9235012  -1.5346285  -2.0775727
H   -2.5418429  -1.1734641  -1.2777299
H   -2.8038675  -2.4804938  -1.9946397
O    1.3734401  -0.6032162   2.7319203
H    0.5081207  -1.0076190   2.7913518
H    1.6029581  -0.3935118   3.6370152
O    3.7907315   1.0979610  -0.9007875
H    4.2905412   1.9062043  -1.0138556
H    3.1593722   1.3008147  -0.2107969
O    0.0433770  -2.2974099  -4.8879430
H    0.9397580  -1.9801797  -4.9961902
H    0.1103496  -2.9842258  -4.2248820
O   -1.1411994  -1.7922677   2.4677134
H   -1.7492641  -1.9487773   3.1899414
H   -1.0816631  -2.6345856   2.0173720
O    0.2711904  -3.8946478  -2.6442639
H    0.9492944  -4.5668941  -2.5801453
H    0.5741231  -3.1926105  -2.0687410
O    2.6535141  -2.2866309   0.9243926
H    3.5179761  -1.9944785   0.6359419
H    2.4513350  -1.7312280   1.6770562
O    2.5084435  -5.2908412  -1.9039368
H    2.8524204  -6.1562867  -2.1242440
H    2.3703493  -5.3213460  -0.9574429
O    1.9384391  -5.0067005   0.6871934
H    0.9957279  -4.8619601   0.7659151
H    2.3314756  -4.1726116   0.9434539
O   -0.6346610   2.0981035  -0.4966137
H   -1.1528029   2.8432368  -0.1930405
H   -1.1210074   1.3299919  -0.1977443
O    2.7629370  -1.5526714  -4.6508484
H    3.2350464  -2.1837450  -4.1079763
H    3.3343182  -1.4103183  -5.4052424
O    4.8107581  -1.4222806  -0.5313949
H    5.7431186  -1.4639448  -0.3196893
H    4.6342800  -0.4898891  -0.6553019
O   -1.6165549  -0.5623959  -4.0404967
H   -2.1458691  -0.9361064  -3.3108717
H   -1.1607024   0.2552573  -3.7651290
H   -0.9859632  -1.2182953  -4.3931093
64
   Energy =    -1221.5068807581  kJ/mol
O    3.3707265  -3.5611323   1.0319165
H    4.0888039  -4.0257132   1.4613122
H    2.7219996  -3.4305918   1.7232659
O    0.8945512  -0.4500542   3.4926917
H    1.0001094  -1.3896796   3.3449999
H    0.9899224  -0.3437034   4.4389713
O   -0.5726340  -3.0455503  -4.1890004
H   -1.0677739  -3.5050896  -3.5111277
H   -0.7816638  -3.5131401  -4.9974047
O   -2.2013030  -2.6249194   1.2039371
H   -2.0274943  -3.4682272   1.6216377
H   -2.9559632  -2.7882197   0.6385414
O   -0.4938371  -5.7941810  -0.3729324
H    0.3289349  -5.3666364  -0.6097932
H   -0.3696184  -6.7093086  -0.6238553
O   -1.8695393  -0.1373008   2.5285453
H   -0.9848207  -0.2058177   2.8869161
H   -2.0606646  -1.0126594   2.1922870
O    1.3189404   0.8237629  -3.0173985
H    0.5558342   0.4505468  -3.4581137
H    1.0237767   0.9844049  -2.1213383
O    1.5134542  -4.1164440  -0.9714602
H    2.2614743  -4.1413193  -0.3750556
H    1.0452986  -3.3156983  -0.7359014
O   -1.0683708  -0.3693786  -3.9220686
H   -1.5144475  -0.0100511  -4.6887176
H   -0.9462989  -1.2959802  -4.1278819
O   -1.9427131   1.4871137   0.4279563
H   -2.0069749   1.0140405   1.2573679
H   -2.3860931   2.3193073   0.5914165
O   -2.2293715  -0.6301134  -1.3596842
H   -1.9226173  -0.3872130  -2.2330412
H   -2.3074952   0.2016534  -0.8928738
O   -3.8459087  -2.7095929  -1.0252552
H   -4.7845681  -2.6476778  -1.2011424
H   -3.5010721  -1.8473569  -1.2565305
O   -0.8907996  -4.8936867   2.2032450
H   -0.7552854  -5.3800823   1.3902835
H   -1.1630560  -5.5569422   2.8371376
O   -2.0411710  -4.3981040  -2.4128664
H   -1.6106540  -4.8877015  -1.7122947
H   -2.7187346  -3.8889541  -1.9684283
O    3.7988155  -1.0698225  -0.2428458
H    3.7366336  -1.9247111   0.1827715
H    3.3872263  -0.4644144   0.3735361
O    0.5759150   0.7693313  -0.3819492
H   -0.2318205   1.1924504  -0.0914585
H    1.2228249   1.0053381   0.2826256
O    2.1601930  -3.1918349  -3.4873432
H    1.2763696  -3.1099788  -3.8451239
H    2.0445223  -3.6776077  -2.6709509
O    0.1812637  -1.9579552  -0.0014957
H   -0.7680352  -2.0467646   0.0809409
H    0.3167883  -1.0405953  -0.2380018
O    1.1053185  -2.8795199   2.3377428
H    0.5273361  -3.6159677   2.5363186
H    0.7440147  -2.5001058   1.5368958
O    2.5270336   0.7448195   1.5844060
H    2.0642745   0.3934800   2.3448439
H    3.0937623   1.4276259   1.9427987
O    3.0766137  -0.9568794  -2.7222752
H    2.7445477  -1.8177033  -3.0399228
H    2.4211193  -0.2486938  -2.8671401
H    3.3458783  -1.0045261  -1.7855725
64
   Energy =    -1221.5058311445  kJ/mol
O   -1.6065078   3.0985127   0.8209296
H   -1.5475798   2.3579253   1.4241782
H   -0.7245156   3.4697528   0.8098916
O    0.1170101  -0.4258738   0.3482278
H    0.7990746   0.1929999   0.0881612
H    0.5742406  -1.2613085   0.4422514
O    2.8443047   3.7801726   2.4930238
H    2.7812897   4.3470906   3.2614536
H    2.6130207   2.9099749   2.8172381
O    1.6816516   1.9039928  -3.4329113
H    1.8866470   1.8250218  -2.5014653
H    2.5183468   2.1175020  -3.8454719
O    1.0077669   3.7669460   0.4111131
H    1.1457259   4.5011302  -0.1870443
H    1.5893471   3.9465641   1.1495933
O    0.4355762  -0.4521425  -3.8891169
H    0.1702682  -0.6987773  -4.7749128
H    0.8524303   0.4030314  -3.9928541
O    2.4268225  -1.1128399  -2.0668618
H    2.1273219  -0.2600633  -1.7523419
H    1.8590604  -1.3064934  -2.8125131
O    3.6355692   3.9375086  -1.6987176
H    4.1122113   3.5351955  -2.4245329
H    4.2635255   3.9495520  -0.9766531
O   -1.5285345  -0.0415447  -1.8846357
H   -0.9654417  -0.2171993  -2.6382425
H   -1.0109910  -0.3183075  -1.1287241
O    3.5824889  -0.7926909   2.0312512
H    3.1477549  -1.4623050   1.5035442
H    4.1012216  -1.2866816   2.6658698
O    5.0138269   3.6035033   0.8198732
H    5.8235558   3.9882308   1.1547988
H    4.3662438   3.7745639   1.5034122
O   -0.3432246   3.7588499  -3.0801542
H    0.3591915   3.1714136  -3.3583296
H    0.1071943   4.4814822  -2.6433745
O    2.1134898  -2.4067137   0.2944961
H    2.3136452  -2.1989934  -0.6179957
H    2.0816209  -3.3628028   0.3215018
O    1.8928877   1.3959425  -0.6980922
H    1.5529623   2.2350372  -0.3878954
H    2.8003415   1.3777495  -0.3946981
O    2.0378358   1.3533991   3.2202402
H    2.4567610   0.5848426   2.8333631
H    1.1036763   1.2254055   3.0564872
O    4.3773107   2.3539216  -3.8674251
H    4.9203552   2.5269865  -4.6361920
H    4.7240509   1.5377692  -3.5075393
O    5.0103491   0.1230342  -2.5469807
H    4.2603968  -0.4695629  -2.5944319
H    5.0526449   0.3833252  -1.6270291
O   -0.7204062   0.9720438   2.4993983
H   -0.5804636   0.2857930   1.8472272
H   -1.2941791   0.5700608   3.1513535
O    1.4512220   5.4706106  -1.6997199
H    2.3314982   5.1363796  -1.8707600
H    1.5261496   6.4169523  -1.8208576
O    4.4407580   1.0075486   0.0827869
H    4.8225900   1.8125410   0.4321332
H    4.3902366   0.4193830   0.8360200
O   -1.9635790   2.4521279  -1.6056926
H   -1.8301228   1.4935361  -1.7300981
H   -1.8708826   2.7041676  -0.6675726
H   -1.3622072   2.9703733  -2.1731072
64
   Energy =    -1221.4953084659  kJ/mol
O    1.9648775   2.1447243  -1.6254383
H    2.5965330   2.7934263  -1.9353549
H    2.4423176   1.6404570  -0.9669425
O    0.5109840  -0.0424227   1.2767621
H    0.0825707   0.7498363   1.6002415
H    0.0551876  -0.2452774   0.4600915
O   -2.6594543  -1.2610833  -4.8002210
H   -3.2491399  -1.4997595  -5.5151727
H   -3.1970348  -1.3327696  -4.0117291
O    1.9857376  -1.9999458  -1.1266186
H    1.8450494  -2.7142277  -0.5054426
H    2.5407424  -1.3784463  -0.6559176
O    1.8070725  -2.0094639  -3.7908525
H    2.5666233  -2.2158085  -4.3352382
H    2.0947841  -2.1952065  -2.8972234
O   -0.5771836  -2.4474333   2.3674078
H   -0.1333624  -1.6198566   2.1830419
H   -0.1124607  -3.0927325   1.8349862
O   -4.3447340   1.4178368  -1.4335916
H   -4.3243677   0.5485670  -1.8333497
H   -4.0702513   1.2721639  -0.5284453
O    0.5009831   0.3191908  -3.0921303
H    1.1353397   0.9419272  -2.7376696
H    1.0352634  -0.3846832  -3.4594956
O   -3.5345631  -1.1202961  -2.2339839
H   -2.6567020  -0.9705588  -1.8835702
H   -3.8668357  -1.8678634  -1.7374062
O   -3.1520146  -2.0968091   1.8802128
H   -2.2371741  -2.2918192   2.0824234
H   -3.6213900  -2.2769072   2.6945239
O   -3.7997431  -3.3108969  -0.4918435
H   -3.6932841  -2.9940310   0.4048804
H   -4.4787014  -3.9824926  -0.4299886
O   -1.1199186  -3.4183644  -1.3164599
H   -2.0360158  -3.6320745  -1.1405475
H   -1.0332939  -3.4970736  -2.2662769
O    0.8029144  -4.0216129   0.4369383
H    1.0977479  -4.9208356   0.5794969
H    0.1195773  -4.0958729  -0.2289349
O   -0.7434050  -3.2746513  -3.9657974
H   -1.3195442  -2.6291956  -4.3748230
H    0.1364338  -2.9144604  -4.0753309
O   -0.5936683   3.2358480  -0.9455634
H   -0.7668208   2.9827544  -0.0390244
H    0.2757901   2.8818965  -1.1316055
O   -2.8633856   0.4268379   0.7369100
H   -3.1380563  -0.3152566   1.2751507
H   -2.2434189   0.0528848   0.1110893
O   -1.5883626   1.3485006  -4.5291586
H   -0.7624520   1.0037063  -4.1902785
H   -2.0994237   0.5708094  -4.7524617
O   -0.9778618  -0.7124058  -1.0236100
H   -0.4288241  -0.3568453  -1.7221697
H   -0.8281463  -1.6569969  -1.0580229
O    2.9441293   0.3531282   0.2178633
H    3.6858936   0.4815104   0.8087567
H    2.1862780   0.2766604   0.7972296
O   -1.1002132   2.2221450   1.6417093
H   -1.2558264   2.8071199   2.3829516
H   -1.9102931   1.7194388   1.5585936
O   -2.4944319   2.7093778  -2.6013726
H   -3.2291912   2.2448874  -2.1580182
H   -1.7731768   2.9104793  -1.9756451
H   -2.1670923   2.2036396  -3.3690075
64
   Energy =    -1221.4472583380  kJ/mol
O   -0.7378552   5.4895657  -2.4689044
H   -0.1114250   5.2262163  -1.7950472
H   -1.5672894   5.5852404  -2.0012116
O   -3.4097857   2.8113218  -1.2658314
H   -4.0524944   2.3321888  -0.7431379
H   -2.5623117   2.5003545  -0.9481233
O    0.7161035   4.7739934   2.1528768
H   -0.2348632   4.7623204   2.0462128
H    0.8891857   5.5558192   2.6769400
O   -0.0779477   0.2634903  -2.2560295
H    0.4239040  -0.3775432  -1.7529667
H   -0.4238384   0.8668242  -1.5986111
O    0.9546388   4.2929734  -0.6161964
H    1.1381053   4.6369180   0.2578136
H    1.8113849   4.0392198  -0.9589011
O   -2.4590147  -0.4573341  -3.3152411
H   -2.5226383  -1.1681409  -3.9528593
H   -1.5258337  -0.4014389  -3.1105460
O   -2.7463600  -0.4722042  -0.4636580
H   -2.9045770  -0.6144981  -1.3967020
H   -3.5546923  -0.0741198  -0.1412003
O    2.0842547   1.2736270   0.1717002
H    2.1247933   1.4979256   1.1011614
H    1.9529319   0.3257623   0.1591210
O   -2.9292692   2.2650500  -3.9318420
H   -2.7905008   1.3184237  -3.9540491
H   -3.2622877   2.4381470  -3.0515083
O   -3.2817587   2.1199933   2.6155526
H   -3.0073894   3.0091374   2.3919559
H   -2.4705785   1.6122257   2.6187042
O    1.5923744   2.2147558   2.8294539
H    1.3399340   3.1326576   2.7315690
H    2.1108521   2.1929369   3.6335409
O    1.2259240   2.1017277  -3.8289657
H    0.8861160   1.3649380  -3.3214987
H    1.9147676   2.4744495  -3.2790346
O   -4.7143304   1.2102889   0.5656359
H   -4.3245385   1.5187680   1.3834098
H   -5.6375795   1.0728511   0.7767594
O   -0.8400609   2.2117130  -0.3432010
H   -0.0499895   2.7467305  -0.4166510
H   -0.6949128   1.6751345   0.4358156
O   -1.8405122   4.2897762   1.3931178
H   -1.6048089   3.6285645   0.7426608
H   -2.3096789   4.9592473   0.8955816
O    1.2232861  -1.3637165  -0.3611641
H    0.4998886  -1.6754238   0.1823301
H    1.7501399  -2.1445453  -0.5302285
O   -1.0326118  -1.7033276   1.1397282
H   -1.3508761  -2.4862333   1.5887468
H   -1.7537475  -1.4461979   0.5655341
O   -3.0557476   5.4531772  -0.8470889
H   -3.7658100   6.0781238  -0.9923627
H   -3.4384493   4.6018338  -1.0582880
O    3.0297697   2.8959622  -1.7570005
H    2.9590452   2.2006197  -1.1032818
H    3.9710642   3.0032507  -1.8922965
O   -0.7643668   0.9177937   2.0683382
H    0.0304382   1.1476137   2.5492946
H   -0.7331494  -0.0358848   1.9950306
O   -0.7868269   3.6169748  -4.1880463
H   -0.7788378   4.3561083  -3.5510193
H    0.0004599   3.0500761  -4.0832085
H   -1.6097631   3.0973282  -4.1178403
64
   Energy =    -1221.3491007301  kJ/mol
O    3.4412865  -3.6328851   0.9497639
H    4.1605661  -4.0983668   1.3761614
H    2.8032853  -3.4860355   1.6477903
O    0.9193229  -0.5217980   3.4469958
H    1.5339106  -0.0246684   2.9075559
H    1.0620490  -0.1960555   4.3354621
O   -0.4881180  -2.9876880  -4.2340263
H   -0.8894674  -3.4017535  -3.4702726
H   -0.7867967  -3.5127500  -4.9762877
O   -2.3173573  -2.6648325   1.1766963
H   -2.0816014  -3.4326234   1.6970496
H   -2.2476573  -1.9308554   1.7868364
O   -0.4578460  -5.9000638  -0.2704913
H   -0.6093088  -5.6840754   0.6494322
H   -0.5529950  -6.8514005  -0.3124016
O   -1.8760629  -0.4219404   2.5811159
H   -0.9617071  -0.3434810   2.8524991
H   -1.9923533   0.2673719   1.9275286
O    1.2889295   0.7912473  -2.8817497
H    0.9554101   0.8628304  -1.9876065
H    0.5479336   0.4594393  -3.3883855
O    1.6288963  -4.1897954  -1.0890602
H    1.0857904  -4.9470513  -0.8712285
H    2.3390375  -4.2114490  -0.4479036
O   -1.0967147  -0.3094606  -3.9148922
H   -0.9453429  -1.2263485  -4.1434845
H   -1.4664004   0.0777143  -4.7081635
O   -2.0722453   1.3248141   0.3347707
H   -2.4686669   2.1950252   0.3726362
H   -2.5091524   0.8938683  -0.3995651
O   -3.0251671  -0.0152204  -1.7691885
H   -3.3622153  -0.8902509  -1.5779524
H   -2.3881096  -0.1514028  -2.4702331
O   -3.8306341  -2.6436825  -1.0051232
H   -4.7580078  -2.8799247  -1.0007761
H   -3.5728681  -2.6666244  -0.0837755
O   -0.8515582  -4.8647169   2.2897036
H   -0.0954052  -4.3146869   2.4935439
H   -0.9905425  -5.3844354   3.0811753
O   -1.4439836  -3.7830753  -1.8661975
H   -1.3072688  -4.6252431  -1.4327073
H   -2.3544098  -3.5593253  -1.6740746
O    3.9227258  -1.1215503  -0.2725249
H    3.4944699  -0.5195701   0.3358072
H    3.8242145  -1.9828031   0.1329260
O    0.4861959   0.6096463  -0.2741546
H   -0.3432593   1.0395665  -0.0667326
H    0.2874150  -0.3257562  -0.2372816
O    2.2633519  -3.1647492  -3.5533021
H    1.3913746  -3.0675808  -3.9354869
H    2.1241062  -3.6966879  -2.7700377
O    0.1155941  -2.0721803   0.0116630
H    0.4546804  -2.6812693  -0.6439912
H   -0.8036965  -2.3175454   0.1143858
O    1.1720626  -3.0418135   2.2984658
H    1.1752715  -2.3404101   2.9495221
H    0.8134646  -2.6354242   1.5097285
O    2.4767481   0.6307052   1.4721989
H    1.7618556   0.8241163   0.8660866
H    2.9293602   1.4664791   1.5838932
O    3.1237119  -0.9327065  -2.7110991
H    3.4261505  -1.0090496  -1.7864974
H    2.8156663  -1.7921911  -3.0554532
H    2.4360024  -0.2466487  -2.8036513
64
   Energy =    -1221.2979813053  kJ/mol
O    3.2640658   3.3965008   0.6267402
H    4.0336153   3.9506516   0.4980473
H    3.2529539   2.8201610  -0.1371709
O    1.0088433   1.9218953   4.6187195
H    1.2589655   2.0054238   5.5386723
H    0.5202443   1.1001006   4.5765787
O   -0.6983035  -0.4348311  -2.9318439
H   -0.6187204  -0.9250044  -3.7499196
H   -0.1791993  -0.9339816  -2.3015813
O    1.1361723  -2.4621465   2.9247068
H    1.9285874  -2.0799902   2.5480290
H    1.4567773  -3.0872536   3.5745566
O    3.3871306  -1.1080670  -0.9013721
H    3.9982816  -1.6117166  -1.4386642
H    2.5342235  -1.5085461  -1.0687551
O   -0.2509093  -0.3980009   4.3383447
H    0.2305277  -1.0787586   3.8686228
H   -1.1313629  -0.4252734   3.9643005
O   -2.8626907   2.5433055  -0.6349015
H   -3.0050559   1.7048801  -1.0737937
H   -2.6124813   2.3072132   0.2581309
O    2.4571685   1.5375830  -1.1575409
H    2.9796593   0.7412227  -1.2506261
H    1.7566914   1.2955644  -0.5520576
O   -3.0383288  -0.1540801  -1.4945155
H   -2.3329474  -0.3088211  -2.1224833
H   -3.8344348  -0.4094862  -1.9601703
O   -2.7719176  -0.2750738   3.0652560
H   -2.8816726  -0.8844405   2.3355455
H   -3.5982428  -0.3244662   3.5454625
O   -2.8435382  -1.8062415   0.8873845
H   -2.8442658  -1.2990491   0.0758388
H   -2.0591044  -2.3513128   0.8289695
O   -0.4122211  -3.3276127   0.8549063
H    0.1160070  -3.1507472   1.6330740
H   -0.4949536  -4.2807707   0.8326259
O    3.3432125  -1.3225680   1.9804476
H    3.3059230  -0.3953780   2.2144977
H    3.4867354  -1.3256058   1.0342747
O    0.7057754  -1.5346445  -0.8994297
H    0.3597127  -2.3273217  -0.4898511
H    0.6035481  -0.8558131  -0.2326547
O    0.6486351   4.4570665   0.5529429
H    1.5663573   4.1859801   0.5407139
H    0.3404868   4.2214480   1.4278028
O   -1.6631180   1.7891488   1.6850269
H   -2.1358586   1.1752132   2.2466769
H   -1.3998425   2.4975501   2.2721426
O    0.5036297   2.1678894  -3.0112534
H    1.3240666   1.9650482  -2.5622657
H    0.0533141   1.3262622  -3.0800336
O    0.6364156   0.6333418   0.6912218
H    1.2276677   0.7714346   1.4309532
H   -0.1927565   1.0205037   0.9712764
O    2.6194973   1.3404064   2.4507786
H    2.2814429   1.6447036   3.2927844
H    2.9900106   2.1233504   2.0438760
O   -0.3884808   3.7477327   3.1340845
H   -0.7527775   4.4741080   3.6395725
H    0.1114178   3.2385407   3.7717961
O   -0.7864390   3.7171889  -1.4566779
H   -0.2365697   3.9835290  -0.6958282
H   -0.2893634   3.1433573  -2.0697185
H   -1.6138742   3.2906784  -1.1640597
64
   Energy =    -1221.0838290023  kJ/mol
O   -1.9227477  -3.3816424   4.8179780
H   -2.0414438  -3.6296068   5.7346439
H   -1.2360697  -2.7153271   4.8366414
O    1.8758131  -2.0487652   2.7567673
H    1.7466892  -2.9720500   2.5406111
H    2.7843992  -1.9964194   3.0527107
O   -5.5841084  -2.2674603  -0.5342826
H   -6.5011920  -2.0732841  -0.7269077
H   -5.2322672  -1.4467619  -0.1900250
O   -1.4500107   0.3178742   2.9109747
H   -1.4582418  -0.3764562   2.2524242
H   -1.0123671   1.0519093   2.4802638
O   -4.1172324   0.3516695   3.2298228
H   -3.1868340   0.5691601   3.2837469
H   -4.5396277   0.9501698   3.8456399
O    1.5399988  -0.1396826   0.5800880
H    1.5923764  -0.7883663   1.2817414
H    1.3901670  -0.6549261  -0.2123297
O   -2.2305441  -5.1211181  -1.1270214
H   -2.7762995  -4.4841242  -1.5877177
H   -1.4314431  -4.6408201  -0.9111449
O   -3.6935063  -2.3874403   3.0145094
H   -3.2108003  -2.7145531   3.7733528
H   -4.0038115  -1.5225981   3.2821097
O   -3.6847209  -2.9792523  -2.3717289
H   -4.4670966  -2.7815649  -1.8572786
H   -4.0159138  -3.1661626  -3.2499242
O    0.7810871  -1.6364464  -1.7233732
H    1.2468049  -1.6172828  -2.5591907
H   -0.1019867  -1.3335056  -1.9337508
O   -1.8347424  -1.0478409  -1.5625530
H   -2.1366992  -0.1413139  -1.6162388
H   -2.5033566  -1.5513272  -2.0265657
O   -2.3904621   1.5567726  -0.8369066
H   -1.6315991   1.7312846  -0.2805581
H   -2.5336746   2.3755844  -1.3111310
O   -0.2382733   1.8143459   0.8952886
H    0.2505000   2.6345541   0.9601769
H    0.4309102   1.1478173   0.7410668
O   -4.2134877  -0.1951627   0.4900814
H   -3.7691457   0.5319968   0.0545927
H   -4.3473340   0.1084384   1.3877243
O   -1.4298277  -5.4228676   2.9770002
H   -1.5923215  -4.7534670   3.6413419
H   -0.5376759  -5.2509798   2.6763823
O   -0.1386838  -3.6737952  -0.0941429
H    0.3307837  -3.1388196  -0.7338715
H   -0.6742413  -3.0489393   0.3943082
O   -5.1794047  -4.1613891   1.5935315
H   -4.8261641  -3.5349728   2.2249387
H   -5.3996710  -3.6316607   0.8275538
O   -1.7184172  -1.8141812   1.1410281
H   -2.4727423  -2.1088036   1.6509718
H   -2.0968724  -1.4523759   0.3399539
O   -0.1242255  -1.4410952   4.6901869
H    0.6205396  -1.6819791   4.1395953
H   -0.5300779  -0.7032898   4.2354583
O    1.1506153  -4.6427587   2.0124007
H    1.7818077  -5.3528072   1.8971678
H    0.8621594  -4.4317200   1.1246467
O   -3.2059460  -5.6887257   1.1472292
H   -3.9897885  -5.1347794   1.3230699
H   -2.8373160  -5.5104495   0.2615006
H   -2.5297170  -5.5768191   1.8417627
64
   Energy =    -1220.9691160326  kJ/mol
O    0.6266384  -3.2894452   4.5905259
H    0.4179857  -3.8460513   5.3405293
H    0.0667859  -2.5209047   4.6989778
O   -0.0114799   1.2415723   5.7303939
H   -0.1985909   1.5026907   6.6318693
H    0.9313801   1.0780780   5.7187358
O    1.1592721  -2.5417617  -1.7774512
H    1.2439620  -2.9078856  -2.6575832
H    0.2196090  -2.5644554  -1.5975361
O   -3.3564684   1.0592850   2.0389725
H   -4.1246014   1.6241053   2.1214408
H   -2.6847768   1.4889521   2.5681868
O   -2.4665351  -3.5985348   1.1549409
H   -2.8359740  -2.9370278   1.7395559
H   -3.1178207  -4.2996461   1.1439241
O   -1.0066519   1.8684767   3.1414762
H   -0.5145305   2.5248750   2.6487197
H   -0.7247300   1.9879472   4.0481724
O    4.1583345  -0.0299194   0.8063724
H    3.5958429  -0.0665301   0.0329940
H    3.6764871   0.5153810   1.4279203
O    0.1589963  -3.4766457   1.8769593
H   -0.7310192  -3.7434060   1.6476937
H    0.2313674  -3.6618661   2.8130720
O    1.8232371  -0.1253973  -0.7033801
H    1.7020064  -0.8446920  -1.3228714
H    1.3789690  -0.4168108   0.0925817
O    0.7663702   3.2536693   1.4005570
H    0.6069848   2.9888566   0.4948408
H    1.0299627   4.1716120   1.3393066
O    0.2477906   2.0425375  -1.0154369
H    0.8850178   1.3339219  -1.1029394
H    0.2503342   2.4743270  -1.8694876
O   -1.6602255   0.2285374   0.0261403
H   -1.2634983   0.9847040  -0.4059138
H   -2.3869992   0.5941366   0.5301129
O   -3.1937456  -1.6801149   2.8888605
H   -2.4804830  -1.5078006   3.5032021
H   -3.4471904  -0.8153125   2.5667832
O   -1.4288443  -2.3291363  -1.1592049
H   -1.6514885  -1.4288944  -0.9228883
H   -1.8445475  -2.8643819  -0.4835169
O    3.1722520  -2.1757506   4.2315598
H    2.3498044  -2.6338346   4.4035779
H    3.0254697  -1.2882852   4.5582269
O    2.2152765   1.1214704   2.4642151
H    1.8672787   1.9619786   2.1670709
H    1.5243219   0.4908423   2.2623702
O    2.4477138  -3.7893325   0.4138609
H    2.1684804  -3.4087993  -0.4186500
H    1.6378323  -3.8965763   0.9123005
O    0.3308947  -0.7610961   1.6041832
H   -0.4634977  -0.4756458   1.1532840
H    0.2654894  -1.7156463   1.6243677
O   -0.7759585  -1.0193428   4.2528891
H   -0.3922137  -0.6640120   3.4514334
H   -0.6990309  -0.3100304   4.8907052
O    2.6001023   0.5456989   5.0591036
H    3.3678838   0.9403701   5.4721380
H    2.5798980   0.9232522   4.1799582
O    4.0068587  -2.3573846   1.8070590
H    3.4182266  -2.9150726   1.2642129
H    4.1189276  -1.4717644   1.4129739
H    3.6892467  -2.2980914   2.7278155
64
   Energy =    -1220.9637232480  kJ/mol
O    5.5804731  -1.5021904   0.3969243
H    6.2001322  -2.0633372   0.8627440
H    5.1875666  -0.9595647   1.0803226
O    4.2860752   0.4051164   1.9238632
H    4.4627885   0.6011156   2.8437588
H    4.5364474   1.2017676   1.4564107
O    2.2605683  -1.7285779  -5.3478946
H    2.0814017  -2.3576080  -6.0465160
H    1.6716640  -1.9840844  -4.6381345
O   -1.8973306  -0.7482657  -0.3520897
H   -1.5911179   0.0956459  -0.0205807
H   -1.3390241  -1.3932977   0.0815909
O    1.4311523  -3.8199085  -1.0074208
H    0.9631614  -3.4554593  -0.2564131
H    1.3030140  -4.7654586  -0.9341631
O   -0.6872349   1.5178780   0.6758422
H   -0.3689888   2.1588224   0.0404203
H    0.1064859   1.1245590   1.0380006
O    4.1278314   2.1682272  -4.2290158
H    3.7602649   2.4465374  -3.3903923
H    3.3836350   1.8044538  -4.7082776
O    3.6987822  -2.2913062  -1.5165079
H    3.0874744  -2.9737386  -1.2400300
H    4.3111117  -2.2073306  -0.7858561
O    1.8608879   0.9901309  -5.4914205
H    1.6611960   1.3176601  -6.3681754
H    2.0004020   0.0510765  -5.6121010
O    0.4771369   3.1566732  -1.4507979
H    0.2295988   2.5789845  -2.1724986
H    0.0308084   3.9818012  -1.6400225
O    0.2660076   1.0918301  -3.1774451
H   -0.5186092   0.5486956  -3.2497818
H    0.6251333   1.1139087  -4.0642329
O   -1.6268008  -0.8661664  -2.9481971
H   -1.8209327  -0.8333325  -2.0116684
H   -2.4721631  -1.0378920  -3.3625932
O    0.1298728  -2.4158076   0.9607550
H    0.6961293  -1.6801542   1.1931744
H   -0.1590163  -2.7710676   1.8011029
O    0.8470902  -2.0468181  -3.1285784
H    0.9195162  -2.7832341  -2.5217034
H   -0.0803299  -1.8114039  -3.1105982
O    6.6172043   0.5516283  -1.2931824
H    6.2029810   1.2837164  -0.8367643
H    6.3818157  -0.2180148  -0.7754054
O    3.1852040   2.5132532  -1.6406783
H    2.3794962   3.0165105  -1.5248412
H    2.9045684   1.5990880  -1.6033014
O    4.7619116  -1.9388300  -4.0499326
H    3.9789365  -1.8901971  -4.5980532
H    4.4387647  -2.2208503  -3.1944258
O    2.2125388   0.0279851  -1.5181375
H    2.6662859  -0.7941500  -1.7026875
H    1.4848143   0.0451024  -2.1394067
O    1.5754605  -0.1539814   1.1028081
H    1.7852947  -0.0816317   0.1719018
H    2.4051355   0.0132620   1.5494851
O    5.0829749   2.3920658   0.2091036
H    4.3688313   2.6160296  -0.3872942
H    5.4530040   3.2358416   0.4678933
O    5.8109356   0.3444842  -3.7129245
H    6.1386018   0.4310861  -2.7978722
H    5.4227339  -0.5371458  -3.8685312
H    5.1778884   1.0541872  -3.9314618
64
   Energy =    -1220.7515480218  kJ/mol
O    1.5523862  -3.5764713   4.0386809
H    1.3856173  -4.2078835   4.7382223
H    1.0049060  -2.8233087   4.2597302
O    1.3663543   0.9680122   5.1834522
H    1.2956978   1.3817433   6.0435019
H    2.2888111   0.7241593   5.1095573
O    2.0744176  -2.3353304  -2.3307080
H    2.0171817  -2.7543057  -3.1892154
H    1.1641494  -2.2213830  -2.0581661
O   -1.9345831   1.3347031   1.6764931
H   -2.6932664   1.9169536   1.7116416
H   -1.2901706   1.7452323   2.2527305
O   -1.5171624  -3.2353371   0.6016350
H   -1.8405283  -2.5846440   1.2244385
H   -2.2187166  -3.8838805   0.5462783
O    0.1456416   2.4293612   3.0080364
H    0.8357295   2.6710596   2.3906129
H    0.6054705   1.9845300   3.7197483
O    5.1917183  -0.4376303   0.0600514
H    4.6871115  -0.3485234  -0.7482080
H    4.7394093   0.1247626   0.6885274
O    1.1055322  -3.4740129   1.3142892
H    0.1822255  -3.5866675   1.0892007
H    1.1664075  -3.7571456   2.2264193
O    3.4205601   0.0148656  -2.1496308
H    3.9123356   0.1232941  -2.9634191
H    2.9200985  -0.7908042  -2.2772463
O    2.2551167   3.0705373   1.0848222
H    2.1053804   2.8935491   0.1563258
H    2.5850905   3.9685594   1.1077323
O    1.7195792   2.1088679  -1.4720183
H    2.3249096   1.4244580  -1.7566400
H    1.5690720   2.6371475  -2.2556761
O   -0.2218356   0.4809403  -0.2573128
H    0.2323864   1.1967982  -0.7012510
H   -0.9265646   0.9087338   0.2286924
O   -2.2128659  -1.4180420   2.4389620
H   -1.5659380  -1.4244454   3.1441531
H   -2.2563528  -0.5031638   2.1615490
O   -0.4293054  -1.9146961  -1.6461985
H   -0.5088038  -1.0301969  -1.2895580
H   -0.8564534  -2.4741356  -0.9977979
O    4.1385888  -2.6081323   3.4943237
H    3.2916701  -2.9975269   3.7110073
H    4.1041515  -1.7311886   3.8759454
O    3.5920295   0.7863835   1.9176151
H    3.2923033   1.6673316   1.6941292
H    2.8300902   0.2277926   1.7650507
O    3.1880599  -4.0168897  -0.3425811
H    2.9145810  -3.4956923  -1.0971763
H    2.4132630  -4.0523408   0.2180294
O    1.3819288  -0.7336863   1.5893163
H    0.8012507  -0.3255918   0.9473481
H    1.3925861  -1.6598571   1.3485982
O    0.1705726  -1.2669256   3.9978939
H    0.5843985  -0.9492705   3.1955881
H    0.3682281  -0.5964286   4.6515126
O    3.9169028   0.0920071   4.4761053
H    4.7132030   0.3829261   4.9200912
H    3.9586548   0.5046621   3.6136531
O    4.8888374  -2.7657960   1.0374445
H    4.2543700  -3.2750894   0.4986894
H    5.0477062  -1.8815541   0.6565737
H    4.5960629  -2.7043525   1.9662574
64
   Energy =    -1220.7210997979  kJ/mol
O    2.0974410  -2.5430609   2.5991511
H    2.6104049  -2.5797006   3.4062303
H    2.7160611  -2.2390704   1.9352608
O    4.9356293  -2.5800705  -1.6011165
H    5.8542634  -2.8431844  -1.5488306
H    4.4897030  -3.3389272  -1.9767994
O   -3.1313284  -0.6949434  -0.7746928
H   -2.4173763  -0.0580224  -0.7960307
H   -3.9258700  -0.1633423  -0.7304747
O    2.9516003   1.3873434   0.3284790
H    2.9468526   1.5170091  -0.6196853
H    3.2187632   0.4757629   0.4446522
O    0.4981313   1.6595119   1.2949562
H    0.4195462   2.4408560   1.8419271
H    1.4102711   1.6600849   1.0053842
O    4.0738121  -0.5745205  -3.4611913
H    4.4880215  -1.1409736  -2.8104896
H    3.4838459  -1.1539385  -3.9429234
O   -1.7311345  -4.8044020  -1.4585999
H   -0.7787883  -4.7998675  -1.5527675
H   -2.0216673  -4.0182565  -1.9205708
O   -0.0286587  -0.9950144   1.7195925
H    0.1402279  -0.0580558   1.8167375
H    0.6459946  -1.4168241   2.2513544
O   -2.4454041  -2.3774957  -2.8228620
H   -2.8256714  -1.7925236  -2.1678386
H   -3.1490821  -2.5185728  -3.4559385
O    2.2128794  -2.4638973  -4.5485067
H    2.1093700  -2.5655888  -5.4944432
H    1.3708603  -2.1202595  -4.2505668
O    0.0811212  -1.2919817  -3.3767929
H    0.0045705  -0.3550635  -3.5561680
H   -0.8222606  -1.6072509  -3.3578746
O    0.2804701   1.4756063  -3.3393583
H    0.0509684   2.1616143  -3.9659149
H    1.2055014   1.6267814  -3.1461891
O    2.8777157   1.6198472  -2.5388198
H    3.4416746   2.3388591  -2.8231148
H    3.3159492   0.8308881  -2.8571689
O   -0.8531500   0.6590058  -0.9007804
H   -0.5651570   1.1317090  -1.6814615
H   -0.4889171   1.1581926  -0.1700286
O    0.6620708  -4.8543652   1.7033156
H    1.0124331  -4.8864136   0.8133322
H    1.1171742  -4.1194810   2.1140193
O    0.9848381  -4.4818070  -1.0321483
H    1.7260341  -4.6533981  -1.6126965
H    0.9555398  -3.5283017  -0.9558556
O   -2.5097471  -2.1397997   1.6131951
H   -1.7003729  -1.6722563   1.8185432
H   -2.8468505  -1.7037420   0.8308485
O    0.8939073  -1.7940331  -0.7601074
H    0.5543119  -1.3851373  -1.5559280
H    0.3799472  -1.4053616  -0.0525548
O    3.3006022  -1.4340386   0.4119501
H    2.5349386  -1.5474562  -0.1508527
H    4.0203060  -1.8294735  -0.0794854
O    3.2067800  -4.3870808  -2.8436427
H    2.8471466  -3.8447619  -3.5453587
H    3.4877201  -5.1904478  -3.2812788
O   -1.7948349  -4.5097545   1.0782012
H   -0.8898954  -4.6748321   1.4038076
H   -2.0931849  -3.6080624   1.3020858
H   -1.8627832  -4.6778260   0.1193891
64
   Energy =    -1220.6888283695  kJ/mol
O    1.1611724  -4.8964745   2.1052149
H    0.7664163  -5.2074625   1.2907793
H    1.3986779  -5.6946260   2.5768043
O   -0.1804784  -0.6164845   3.4700085
H   -0.1272830  -0.4401968   4.4091273
H   -0.4602105  -1.5299009   3.4128104
O   -0.2055003  -3.5247222  -4.0927955
H   -0.9844880  -3.5358800  -3.5370034
H   -0.4677611  -3.9965955  -4.8829892
O   -3.9566929  -1.0445034   0.8156538
H   -4.7377892  -0.7252286   1.2670998
H   -3.2481153  -0.4891645   1.1402581
O   -2.7502127  -5.3119277  -0.4660912
H   -3.2937794  -6.0976549  -0.5210401
H   -3.0975129  -4.8319876   0.2855013
O   -2.0812196   0.6212951   1.7623821
H   -1.4756803   0.2664573   2.4129692
H   -1.5200251   1.0789582   1.1367172
O    2.7622160  -0.7436463  -2.2750771
H    2.0122286  -0.7545542  -2.8694266
H    2.5505051  -0.0653417  -1.6340368
O   -0.0020305  -4.9590723  -0.3079038
H   -0.1134250  -4.0086153  -0.3165166
H   -0.8922053  -5.3055205  -0.3663319
O    0.5041921  -0.9020802  -3.9823778
H    0.5922931  -0.4819700  -4.8377121
H    0.2990230  -1.8149531  -4.1834249
O   -0.4698249   1.8499830  -0.3317553
H   -0.7689450   1.2361280  -1.0022480
H   -0.8300566   2.6944869  -0.6017508
O   -1.1186959  -0.2526070  -1.8377006
H   -2.0463841  -0.4067464  -2.0151463
H   -0.6857914  -0.4007190  -2.6782408
O   -3.7615700  -1.0400146  -1.8923694
H   -3.9785551  -0.9990879  -0.9611907
H   -4.5356523  -0.6920879  -2.3346305
O   -3.4873955  -3.7860272   1.5820089
H   -3.7073997  -2.8946486   1.3120205
H   -2.7053578  -3.6862901   2.1245222
O   -2.1378995  -3.3233636  -2.2741374
H   -2.8419543  -2.6752453  -2.2640974
H   -2.4889151  -4.0665554  -1.7839279
O    3.1832762  -3.1632940   1.1409893
H    2.7826624  -2.3363695   1.4084883
H    2.5992955  -3.8366228   1.4894806
O    2.2083857   1.2498884  -0.3008986
H    2.8196868   1.9860122  -0.2840451
H    1.3432919   1.6572511  -0.3398811
O    1.7293133  -4.8082525  -2.4342603
H    1.1203039  -5.0661075  -1.7425453
H    1.1758907  -4.4064629  -3.1036928
O   -0.1794151  -2.2410535  -0.0048715
H   -0.6318005  -1.7268004  -0.6732594
H    0.5115417  -1.6621046   0.3164508
O   -0.9298824  -3.0334112   2.5393366
H   -0.2844427  -3.7295418   2.6604195
H   -0.7957400  -2.7356501   1.6397837
O    1.7055525  -0.8438398   1.4287825
H    1.2378857  -0.5912095   2.2245946
H    2.0075300  -0.0162320   1.0549828
O    3.2877122  -3.0975078  -1.3925450
H    2.6994051  -3.7618705  -1.7983808
H    3.0851083  -2.1995782  -1.7163656
H    3.2512939  -3.1396596  -0.4183364
64
   Energy =    -1220.1445646018  kJ/mol
O    2.2475705   3.4172439   0.4696961
H    2.4878483   2.6306008  -0.0194977
H    1.7875733   3.0884772   1.2418141
O   -1.4100826   2.2409686   0.9204266
H   -2.1832334   1.7279072   1.1546427
H   -1.0548354   1.8007873   0.1484868
O    0.9184843  -0.9059875   1.5903521
H   -0.0067831  -1.1023180   1.4447986
H    0.9258234  -0.0004248   1.8997927
O   -0.3180589   1.2129762  -1.3563885
H   -0.5779631   0.2969081  -1.4518884
H    0.6345443   1.1842913  -1.2693508
O    2.4196201   1.2285460  -1.1637897
H    2.8675102   1.4239069  -1.9866384
H    2.7478045   0.3658757  -0.9109136
O   -3.6753822   3.3514697  -2.3254389
H   -4.3497182   4.0169438  -2.4605926
H   -3.5366817   2.9708784  -3.1924819
O   -4.6301721   0.9425906  -1.0875438
H   -4.3718893   1.8062092  -1.4089535
H   -4.3576879   0.3383238  -1.7778085
O    1.6406266   0.1151893  -4.6104218
H    0.8374604   0.6283972  -4.5244404
H    1.5340066  -0.6034548  -3.9874980
O   -1.6454780   4.5230126  -0.6412780
H   -2.1914730   4.2162963  -1.3649256
H   -1.7057781   3.8295335   0.0154578
O   -1.7703605  -1.6979088   0.9100168
H   -2.0560180  -2.4837101   1.3755996
H   -2.4503315  -1.0499147   1.0933043
O    2.6422281  -1.4122001  -0.3661748
H    3.3957254  -1.8782214  -0.0043498
H    2.0447132  -1.3105646   0.3744313
O    1.3769388   4.0477261  -3.5346774
H    0.6742491   3.4709375  -3.8336644
H    2.1682269   3.5128046  -3.5944561
O   -3.4878889   0.4056910   1.2270542
H   -3.9796392   0.5695665   0.4225807
H   -4.1438854   0.4497612   1.9224517
O   -0.3743603   1.9682762  -3.9905690
H   -1.2555191   1.9701510  -4.3639414
H   -0.5057733   1.7568785  -3.0665057
O   -1.2558989  -1.3303953  -1.7830789
H   -0.4824165  -1.8000990  -2.0944543
H   -1.4229855  -1.6931963  -0.9134188
O   -3.1333741   1.7316413  -4.5379891
H   -3.3097952   0.8407999  -4.2361141
H   -3.5117841   1.7667094  -5.4162985
O   -3.5013996  -0.6525732  -3.1772220
H   -3.9657508  -1.4169638  -3.5177161
H   -2.7007406  -1.0095554  -2.7933469
O    0.8172320   1.8593060   2.3603281
H   -0.0738107   2.0673103   2.0799205
H    0.8273037   2.0599134   3.2960132
O    3.2994129   1.9574932  -3.6421383
H    2.8622325   1.2777282  -4.1546264
H    4.1739533   2.0217941  -4.0254079
O    1.2558519  -2.0676719  -2.6475102
H    1.8135003  -1.9610917  -1.8771076
H    1.5216701  -2.9073711  -3.0218056
O    0.8482891   4.7783254  -1.1609191
H    1.0582423   4.5114345  -2.0757276
H   -0.1055160   4.6885756  -0.9754830
H    1.3834973   4.2802822  -0.5146292
64
   Energy =    -1219.8338517630  kJ/mol
O   -0.2700279   3.5296475  -2.1601585
H   -0.9482326   3.5543169  -1.4854132
H    0.5307926   3.7892555  -1.7050305
O   -1.0137035   1.0314248   0.7613661
H   -0.0675170   1.1745328   0.7714919
H   -1.2118375   0.6756252   1.6273919
O    2.1023134   5.5130770   1.4966724
H    1.2435327   5.2546818   1.8307066
H    2.0975059   6.4692352   1.5365418
O    2.9223581  -0.5471302  -0.7691465
H    3.7235833  -0.7148381  -0.2734012
H    2.3856443  -1.3269125  -0.6286859
O    2.0414501   3.8267571  -0.6888843
H    2.8464668   3.7899096  -1.2050642
H    2.1637326   4.5765153  -0.1068525
O    0.9323881  -2.3169995  -0.1790806
H    0.8390450  -2.1721333   0.7622759
H    0.8777704  -3.2668547  -0.2822473
O    0.9020914  -1.7187187   2.4456838
H    0.1557651  -1.2474823   2.8155278
H    1.6571495  -1.1646525   2.6425322
O    5.2775874   2.3488717   0.3654789
H    4.7870164   2.7736755   1.0688517
H    5.2922284   1.4232893   0.6082422
O   -0.8458223  -0.5461307  -1.5048665
H   -1.0850303  -0.0839708  -0.7017233
H   -0.2660570  -1.2495060  -1.2133419
O    0.1142176   2.5520038   4.3401627
H   -0.2264412   2.9588453   5.1365815
H    1.0601410   2.5084947   4.4786804
O    4.0419750   3.9187345   2.5623213
H    3.3977225   4.5422394   2.2276100
H    4.8044450   4.4548160   2.7793636
O    2.7448770   0.8579525  -3.1171439
H    2.9381704   0.2259625  -2.4249897
H    3.2600567   1.6309142  -2.8869886
O   -1.0688418   0.1693927   3.4214840
H   -1.8078297  -0.0906915   3.9711242
H   -0.6833690   0.9180340   3.8762347
O    1.6780743   1.4477197   0.6393136
H    2.0694435   0.8175044   0.0347393
H    1.8523099   2.3009595   0.2424824
O   -0.2374041   4.6197293   2.3369895
H   -0.8044713   4.3164624   1.6282476
H   -0.1820314   3.8749266   2.9353657
O    4.9987561  -0.3910406   1.0894421
H    5.7133693  -0.9635596   1.3676529
H    4.4358423  -0.3181764   1.8599420
O    2.9359342   0.2391009   2.7263341
H    2.5341058   0.8383710   2.0976365
H    3.0358693   0.7591887   3.5234369
O   -1.7921332   3.5371690   0.2250890
H   -2.7314336   3.7202654   0.2186201
H   -1.7303282   2.6079221   0.4453878
O    4.2603643   3.0147650  -2.0315918
H    4.7502022   2.7302551  -1.2602526
H    4.9119712   3.4462553  -2.5839284
O    2.8918896   2.4045695   4.5375369
H    3.3387516   2.5030224   5.3780561
H    3.3347581   3.0227160   3.9564916
O    0.2241092   1.1950908  -3.0312025
H    1.1895684   1.0683982  -3.0946299
H   -0.1863546   0.5143590  -2.4652438
H    0.0040946   2.0937637  -2.7210956
64
   Energy =    -1219.5061135627  kJ/mol
O    2.3904341  -0.7717375  -4.6396615
H    2.9646909  -0.0289982  -4.4541387
H    2.5081769  -1.3584666  -3.8928436
O    1.8472810   2.3529557  -2.4675649
H    1.9168219   3.0092915  -1.7745725
H    1.6224597   1.5433155  -2.0095371
O    5.0564839   0.2105138  -1.0116042
H    4.4965179   0.7056045  -0.4139635
H    4.8110927   0.5209973  -1.8829448
O    1.2737661   0.0501968  -1.0500926
H    1.6806118  -0.7284605  -1.4295931
H    1.8526647   0.2960053  -0.3287703
O    2.3745416  -2.1438897  -2.2474365
H    3.1615676  -2.4345444  -1.7870441
H    1.7822613  -2.8945349  -2.2075985
O   -2.0231188   2.1320626  -1.4555606
H   -2.9435286   2.3929608  -1.4806451
H   -2.0439049   1.1989503  -1.2440878
O   -0.4774698   2.9072118   0.8201089
H   -1.0474880   2.7041199   0.0787019
H   -0.4019360   2.0814829   1.2979348
O    0.3163983  -3.4569765   0.6849863
H   -0.3135519  -2.8545888   1.0801359
H    1.1711849  -3.1190354   0.9514199
O   -0.5248297   2.1361861  -3.8816753
H    0.2947950   2.4203944  -3.4775808
H   -1.1653223   2.1651891  -3.1711971
O    3.0542960   1.2384918   0.6696805
H    3.0187215   1.0180093   1.6002573
H    2.8006520   2.1604854   0.6316824
O    4.5525355  -2.3215148  -0.5553620
H    5.3511986  -2.8418867  -0.6402243
H    4.8332797  -1.4220668  -0.7227753
O   -1.3398328  -1.8868861  -3.1958134
H   -0.8345691  -2.6613200  -2.9492124
H   -1.4991701  -1.4312145  -2.3694803
O    1.9401856   3.6534195   0.0052339
H    1.0442699   3.5433934   0.3231655
H    2.1586894   4.5616700   0.2130521
O   -1.3913824  -0.4114560  -0.8637327
H   -1.6503790  -0.8248697  -0.0404095
H   -0.4462798  -0.2852021  -0.7819264
O   -0.1456963   0.6368996   2.7016546
H    0.7530246   0.3538544   2.8690979
H   -0.4110804   1.0815949   3.5064333
O   -1.5407205  -1.5206861   1.6948597
H   -1.1591473  -0.8147634   2.2163252
H   -2.2884384  -1.8225373   2.2102771
O    2.5126845  -0.1945440   3.0055850
H    2.6963248  -1.0458693   2.6088826
H    2.9717651  -0.2169403   3.8449864
O    4.0563919   1.2223239  -3.5128952
H    3.3938068   1.8478637  -3.2204362
H    4.6583001   1.7418181  -4.0455145
O    0.2841901  -3.8766570  -1.9764815
H    0.1780402  -3.8147490  -1.0274026
H    0.1887042  -4.8093704  -2.1682609
O    2.9141574  -2.5511021   1.6213388
H    3.2276458  -3.3049692   2.1205989
H    3.5461279  -2.4554159   0.9090827
O   -0.0966614  -0.2392452  -4.6917636
H   -0.5826765  -0.8852658  -4.1452910
H   -0.2752854   0.6753902  -4.4024175
H    0.8605487  -0.4287228  -4.6974866
64
   Energy =    -1219.0549132644  kJ/mol
O    1.9874249   2.1665058  -1.6195362
H    2.6245142   2.8335281  -1.8745846
H    2.4496079   1.6255266  -0.9795521
O    0.6035736  -0.0064344   1.4031166
H    0.1249565  -0.2154226   0.6011809
H    0.2051258   0.8056163   1.7156295
O   -2.6472930  -1.4371655  -4.6238415
H   -3.1103187  -1.6829597  -5.4244935
H   -1.9208099  -2.0574989  -4.5667451
O    2.6685365  -2.3225418  -1.1614238
H    2.7948062  -1.4808754  -0.7238111
H    2.0888067  -2.8117524  -0.5779535
O    1.8114287  -2.0376786  -3.6399592
H    2.1485967  -2.2080950  -2.7606827
H    2.5676058  -2.1571331  -4.2142223
O   -0.5669125  -2.3704376   2.4580689
H   -0.1221242  -1.5323319   2.3331947
H   -0.1132167  -2.9729583   1.8690187
O   -4.3994830   1.4131719  -1.4423134
H   -4.0669577   1.1817426  -0.5752963
H   -4.5344354   0.5727495  -1.8797254
O    0.5367120   0.3482495  -3.0872610
H    1.1597993   0.9947860  -2.7561960
H    1.0825241  -0.3738900  -3.3978329
O   -4.5017012  -1.1437161  -2.4373702
H   -4.3307445  -1.7929543  -1.7553769
H   -3.8521609  -1.3306754  -3.1148619
O   -3.1346697  -2.0022968   1.9156802
H   -2.2257232  -2.1934082   2.1462100
H   -3.6244675  -2.1560956   2.7233283
O   -3.8041537  -3.1811652  -0.4653578
H   -3.6707673  -2.8562057   0.4248448
H   -4.4505826  -3.8805256  -0.3711453
O   -1.2276560  -3.2553877  -1.3896536
H   -1.1502454  -3.4358954  -2.3262836
H   -2.1488380  -3.4197013  -1.1889649
O    0.7594925  -3.8013644   0.3643946
H    1.0084024  -4.7133723   0.5131784
H    0.0445416  -3.8482181  -0.2700353
O   -0.5721671  -3.2817405  -4.0935309
H   -0.4661444  -4.0720577  -4.6226898
H    0.3111161  -2.9203592  -4.0223566
O   -0.6220920   3.2028918  -0.9663962
H   -0.7825160   2.9667013  -0.0529798
H    0.2565216   2.8706223  -1.1493889
O   -2.8521421   0.4856873   0.6795121
H   -2.2371316   0.1169946   0.0457306
H   -3.1114445  -0.2581692   1.2229188
O   -1.6276181   1.2287710  -4.5194081
H   -0.7670161   0.9668582  -4.1928853
H   -2.1038448   0.4057595  -4.6276272
O   -0.8202040  -0.5727717  -0.8497634
H   -0.4160542  -0.2021285  -1.6340706
H   -0.9438039  -1.4985840  -1.0582002
O    2.9280333   0.2539028   0.1261967
H    2.2119529   0.2124542   0.7597281
H    3.7179587   0.3274517   0.6614160
O   -1.0709435   2.2328541   1.6378987
H   -1.8678404   1.7176006   1.5141226
H   -1.2841233   2.8375338   2.3483690
O   -2.5413697   2.6327666  -2.6070525
H   -2.2132254   2.1151239  -3.3663633
H   -3.2770120   2.1755314  -2.1576618
H   -1.8208885   2.8430713  -1.9834625
64
   Energy =    -1218.6147704929  kJ/mol
O   -1.4103339   3.2817506  -3.8038160
H   -2.1477765   3.3615152  -3.1991117
H   -0.7079711   3.7859149  -3.3935040
O   -2.0638947   1.4386151  -0.4451730
H   -2.2571219   1.3003348   0.4818615
H   -1.1697932   1.7796789  -0.4556292
O    0.6190778   6.5633838  -0.6887866
H   -0.1763857   6.1884005  -0.3113258
H    0.3950167   7.4777137  -0.8609747
O    2.2646490   0.3762944  -1.2255679
H    3.0762362   0.4279292  -0.7210768
H    1.8973862  -0.4787820  -1.0023782
O    0.7048774   4.3256186  -2.3940297
H    0.7300208   5.2073470  -2.0228503
H    1.5387680   4.2354017  -2.8548319
O    0.5611533  -1.6876999  -0.4825707
H    0.3774509  -1.3199093   0.3816253
H    0.6663858  -2.6260181  -0.3265694
O    0.3612685   0.0990921   1.5880641
H    0.4442652   0.8461073   0.9956697
H   -0.4451450   0.2675140   2.0750780
O    3.5878765   3.3318149  -0.8789508
H    3.5238870   4.0941378  -0.3039547
H    4.0437232   2.6735299  -0.3548172
O   -1.4348264  -0.5923496  -2.2255265
H   -0.7671142  -1.0989529  -1.7636123
H   -1.7998173  -0.0116411  -1.5581356
O   -1.1461797   3.8130975   2.7630303
H   -1.2447748   4.2988595   3.5816667
H   -0.1999809   3.7459670   2.6363314
O    2.7599539   5.5635420   0.7605472
H    2.0865180   6.0504881   0.2859748
H    3.3089231   6.2389582   1.1584128
O    2.0367118   0.9819103  -3.9019731
H    2.2616395   0.6785772  -3.0226280
H    2.4117663   1.8607038  -3.9558921
O   -2.0567221   1.2606283   2.3706266
H   -1.8448835   2.1437238   2.6724842
H   -2.7413907   0.9605982   2.9681734
O    0.5501142   2.3437698  -0.4320025
H    1.2192818   1.7866805  -0.8291391
H    0.5275881   3.1238062  -0.9859764
O   -1.2808102   4.8830946   0.1082509
H   -1.4992682   4.6304412   1.0050751
H   -2.0504068   4.6369851  -0.4045868
O    4.3641289   0.9916897   0.4395702
H    5.2250519   0.5972990   0.5778410
H    3.9516228   0.9761376   1.3029636
O    2.8738112   1.1195910   2.6489859
H    2.1331091   0.5220875   2.5479855
H    2.4876193   1.9930429   2.5874313
O   -3.1695347   3.6143714  -1.6043431
H   -3.0473777   2.7670155  -1.1766553
H   -4.1174608   3.6971347  -1.7065078
O    3.1225255   3.5592832  -3.4858005
H    3.7639631   3.9671434  -4.0672291
H    3.5709681   3.4924740  -2.6430152
O    1.3929698   3.4329266   1.9472259
H    1.1801121   3.0973744   1.0766240
H    1.8944151   4.2308708   1.7808260
O   -0.4968061   0.9248113  -4.0569920
H   -0.8596824   0.3276272  -3.3759064
H   -0.8714899   1.8223057  -3.9776100
H    0.4783909   0.9439675  -4.0285433
64
   Energy =    -1217.4528167792  kJ/mol
O    3.0333686   3.3877843   2.0481242
H    2.7812390   2.4925304   2.2735184
H    2.2232024   3.7955838   1.7428677
O    1.1018381   2.9846193  -1.3505590
H    0.3943891   2.8463179  -1.9800349
H    1.3269660   2.1058467  -1.0457192
O   -0.0259908  -0.3213941   3.2852517
H   -0.3421875  -0.5015497   4.1703590
H   -0.0594463  -1.1685992   2.8414325
O    4.2688064  -0.2346626  -1.6479965
H    4.1539458  -1.1682262  -1.8243972
H    4.2287313   0.1791071  -2.5099941
O    2.3600343   0.7219813   2.2558117
H    1.6513204   0.3813609   2.8012964
H    3.1129716   0.1711397   2.4691430
O    3.7020579   1.3061524  -3.8310667
H    2.7904863   1.0651890  -3.9948508
H    4.1015840   1.3383363  -4.7000859
O    1.1725501   0.4187977  -4.0952295
H    1.0698982  -0.3342991  -3.5137150
H    0.4427484   0.9959906  -3.8714238
O    3.0583377  -2.7655847   1.0488262
H    2.1216349  -2.5880687   1.1320560
H    3.1936994  -2.9055239   0.1118387
O    3.7126543   3.5256133  -2.0647533
H    3.8836361   2.8441108  -2.7144999
H    2.7660092   3.4945041  -1.9278349
O   -2.2417728   0.6497531  -0.7642303
H   -1.7609697   1.0138297  -0.0211772
H   -3.1557132   0.8758740  -0.5926684
O    0.1503076  -2.5048031   1.5800405
H   -0.4445501  -2.3581585   0.8448596
H   -0.0362663  -3.3991596   1.8649401
O    5.8109993   0.8306940   0.3414240
H    5.4795618   0.3793625  -0.4346562
H    5.5020518   0.3018671   1.0767776
O   -0.9910207   1.9823483  -2.9359818
H   -1.6319809   2.4412275  -3.4786153
H   -1.5167481   1.5145666  -2.2874125
O    1.8979557   0.5275319  -0.4769413
H    1.9229781   0.5486521   0.4794995
H    2.8015736   0.3490902  -0.7367192
O   -0.6576748   1.4539424   1.1876009
H   -0.4079829   2.3623654   1.3557464
H   -0.6099179   1.0295290   2.0440142
O    3.2803609  -2.8451517  -1.7780851
H    2.3917811  -2.5895548  -2.0249604
H    3.4665534  -3.6150142  -2.3152027
O    0.9548727  -1.4926582  -2.0136394
H    0.0935170  -1.8279268  -1.7656220
H    1.1585538  -0.8375045  -1.3464521
O    0.4736842   4.0201015   1.0399822
H    0.6145759   3.8731059   0.1048924
H    0.0883837   4.8946829   1.0900042
O    4.5616722  -0.8822426   2.2447139
H    5.0888745  -1.2685752   2.9437533
H    4.1436231  -1.6300425   1.8182382
O   -1.4736515  -1.9923633  -0.6616658
H   -1.8628065  -1.1184936  -0.6892588
H   -2.1829387  -2.5792426  -0.9230766
O    4.7829051   3.1526779   0.2196378
H    4.1213418   3.2766074   0.9261512
H    5.2040988   2.2744278   0.2784447
H    4.3917385   3.2999361  -0.6621158
64
   Energy =    -1216.4689832557  kJ/mol
O    1.9510371  -1.6821544   0.4582361
H    2.1232658  -2.5370850   0.8522947
H    1.4723499  -1.1995144   1.1318595
O    4.8420734   0.3783620  -2.7713858
H    5.7184307  -0.0059822  -2.7600468
H    4.5220712   0.2725721  -1.8756971
O   -1.6445889   3.6285601   0.5386764
H   -2.1946580   4.0476894   1.2001943
H   -0.7485826   3.8128981   0.8198232
O    4.4766483   2.0936906   1.5572851
H    4.6532196   2.8797730   1.0408081
H    4.2964893   1.4149086   0.9071706
O    2.2190339   2.1983714   2.8658136
H    3.0892390   2.1650780   2.4689686
H    2.3825484   2.4062381   3.7855450
O    4.9982102   3.2679180  -2.7042973
H    4.3299241   3.5953513  -3.3059886
H    4.9601859   2.3163038  -2.7982968
O   -1.2950515   1.8705418  -3.5039862
H   -1.4597174   2.7040388  -3.0635103
H   -0.3847298   1.9279416  -3.7935912
O    0.6499174   0.0424206   2.1975730
H    1.2423026   0.7444019   2.4661866
H    0.2686709  -0.2759677   3.0155774
O   -1.5454571   4.3524051  -2.1230770
H   -2.2503007   4.9329311  -2.4094968
H   -1.7389906   4.1760367  -1.2025933
O    2.8318833   4.1615160  -4.3027439
H    2.2489408   4.5888292  -3.6755017
H    2.8928923   4.7780476  -5.0321395
O    1.2657380   4.6567945  -2.2014161
H    1.5799431   5.2452586  -1.5152409
H    0.3161284   4.7754970  -2.2030196
O    2.6067150   5.7708902   0.0083791
H    2.7834689   6.6642485   0.3025224
H    3.4721050   5.3724517  -0.0821653
O    4.8679757   4.2809374  -0.2483947
H    5.7356955   4.6746179  -0.1593484
H    4.8697316   3.8915345  -1.1225877
O    0.9779345   3.7375712   0.9435193
H    1.5166547   4.5123852   0.7844752
H    1.3676688   3.3288236   1.7161019
O    0.7214921  -1.5880090  -2.1118504
H    1.3996306  -1.2741056  -2.7097167
H    1.1611126  -1.6552984  -1.2644678
O    1.4206536   1.8244146  -3.8396990
H    1.9411786   2.5197094  -4.2415324
H    1.8353272   1.0136666  -4.1339518
O   -1.5736183   0.7884628   0.5727581
H   -0.7698045   0.6250821   1.0657505
H   -1.6633217   1.7412432   0.5690064
O    1.3529756   1.6998053  -1.0427644
H    1.3983775   1.9583847  -1.9630506
H    1.2687804   2.5250419  -0.5655358
O    3.5871029   0.3853621  -0.4280939
H    2.8009800   0.8808653  -0.6568706
H    3.2564368  -0.4471517  -0.0912972
O    2.6375388  -0.6597147  -4.0266316
H    3.5154118  -0.4456288  -3.7114214
H    2.7850543  -1.2523855  -4.7634028
O   -1.3029149  -0.0375902  -1.8342031
H   -1.3782298   0.2916475  -0.9187165
H   -1.3061592   0.6969859  -2.4765217
H   -0.5141587  -0.6014180  -1.9444190
64
   Energy =    -1216.2825091818  kJ/mol
O    1.7777814   2.3339488  -0.2669915
H    1.9531487   2.1771425   0.6606449
H    2.2179508   3.1620244  -0.4577605
O   -0.3396632   0.3746534   2.5568938
H   -1.0671191   0.9572537   2.3395551
H   -0.2218397  -0.1641221   1.7747878
O    0.8751469  -3.5812174  -3.0196341
H    1.3654186  -3.6087899  -2.1982178
H    1.3685738  -4.1474893  -3.6126917
O    3.4193707  -1.0919374   2.6386132
H    4.0386608  -0.9928938   3.3614696
H    2.7753700  -1.7230944   2.9591679
O    4.0842934  -1.6899582   0.0433844
H    4.0198269  -1.5061708   0.9803569
H    5.0241584  -1.7575449  -0.1237592
O   -0.7009689  -1.9364688   4.0337448
H   -0.6682765  -1.0389614   3.7031954
H   -1.4516739  -2.3289516   3.5884916
O   -2.9697879  -1.4217943  -2.3251186
H   -2.5728368  -2.2918160  -2.3617695
H   -3.1434082  -1.2762536  -1.3953201
O    2.0628632  -0.1957029  -1.1868097
H    2.1191242   0.7354232  -0.9730572
H    2.8789367  -0.5681536  -0.8534094
O   -1.6918416  -3.9909842  -2.1537691
H   -2.1627924  -4.6905621  -2.6061490
H   -0.8422524  -3.9510149  -2.5924625
O   -2.7989744  -2.8719740   2.3099237
H   -3.5342011  -3.3954926   2.6280764
H   -2.3092729  -3.4663540   1.7418075
O   -1.0204959  -3.8660399   0.5697520
H   -1.2593454  -4.1171188  -0.3223026
H   -0.3630168  -4.5099454   0.8323513
O    1.3013031  -4.9825885   1.6307880
H    1.4332186  -4.4002559   2.3786772
H    1.5719409  -5.8443355   1.9470136
O    1.6216822  -3.0315265   3.5500705
H    1.8788535  -3.3364068   4.4199913
H    0.7587539  -2.6383598   3.6790118
O    1.9232697  -3.3592345  -0.5635287
H    1.8798547  -4.0419232   0.1057265
H    2.7630360  -2.9264682  -0.4106979
O   -0.8916570   2.1089877  -1.1840151
H   -1.4484067   2.0450091  -0.4082653
H   -0.0063196   2.2134523  -0.8359975
O   -2.7992834  -0.8385921   0.3647344
H   -1.8538611  -0.9522180   0.2692511
H   -3.0500353  -1.4702912   1.0384785
O    0.9342984  -0.7821446  -3.5969750
H    1.4980982  -0.5519779  -2.8587309
H    0.8618849  -1.7354994  -3.5554753
O   -0.0775573  -1.2037717   0.3046050
H    0.0011813  -2.1573856   0.3210964
H    0.6472660  -0.9126970  -0.2483489
O    2.1463300   1.5537747   2.2495977
H    2.6627950   0.7518111   2.3268600
H    1.2630955   1.2967237   2.5135539
O   -2.4185266   1.6963407   1.1555677
H   -3.1147945   2.3058388   1.3996463
H   -2.8756490   0.8835753   0.9403869
O   -1.2593409   0.3414943  -3.0055009
H   -0.4202880  -0.0822381  -3.2674676
H   -1.9275797  -0.3225491  -2.7511610
H   -1.1197151   0.9944802  -2.2939536
64
   Energy =    -1216.2501014327  kJ/mol
O    2.0481354   2.5650701  -1.9754976
H    2.4313358   3.4395335  -1.9097515
H    2.2091762   2.1675933  -1.1199689
O    0.7540219   1.3989952   2.4371379
H    1.0309991   1.9225249   3.1888370
H    0.7590800   0.4973240   2.7577852
O    0.9407320  -3.4558074  -3.8262850
H    1.3143889  -4.0221544  -4.5011797
H    1.6095115  -3.4239779  -3.1424926
O    3.2567879  -2.4447497   2.1760875
H    3.7085486  -1.8246538   1.6040346
H    3.8433202  -2.5517704   2.9246713
O    4.6079102  -1.1799575  -2.2277906
H    5.4399391  -1.3237309  -2.6782440
H    4.1807971  -0.4853028  -2.7286704
O    0.9104539  -1.1256146   3.2057638
H    1.6705999  -1.5733902   2.8349185
H    0.1687812  -1.6883402   2.9841502
O   -2.6565011  -1.5357739  -2.1470079
H   -2.5127694  -1.3455306  -1.2201854
H   -2.2607291  -2.3969937  -2.2793569
O    3.0607322   0.6510194  -3.6518335
H    3.4140978   1.0698345  -4.4364213
H    2.7583388   1.3777004  -3.1074586
O   -1.3101645  -4.0416338  -2.3446830
H   -0.5972139  -3.9511603  -2.9766381
H   -1.8292836  -4.7759083  -2.6721086
O   -1.2847634  -2.6849343   2.3221027
H   -0.9347548  -3.2688836   1.6495341
H   -1.8243990  -3.2507351   2.8739307
O   -0.0522009  -3.6473434   0.1620355
H    0.7432891  -4.1720137   0.2501717
H   -0.4826188  -3.9935612  -0.6194534
O    2.6098311  -4.5008642   0.5290307
H    3.0487014  -5.3253294   0.7376001
H    2.9060763  -3.8932842   1.2064793
O    4.4058325  -0.6319863   0.6173732
H    3.7198339   0.0260499   0.5067135
H    4.6599754  -0.8660719  -0.2750766
O    2.5086241  -2.9361230  -1.7455216
H    3.3296191  -2.4708378  -1.9046693
H    2.7138056  -3.5507953  -1.0412988
O   -0.7888547   2.2699142  -1.9115126
H    0.1487238   2.4539542  -1.9656150
H   -0.9547933   2.1421206  -0.9777115
O   -1.7470215  -0.8163521   0.3336482
H   -1.8507702   0.0876425   0.6300960
H   -1.8053567  -1.3392075   1.1330670
O    0.7212375  -0.7178893  -4.5516666
H    1.5071802  -0.3162289  -4.1817825
H    0.8006519  -1.6462126  -4.3331249
O    0.6949906  -0.8373432  -1.0295636
H   -0.0824365  -1.0326092  -0.5067543
H    1.1587113  -1.6722300  -1.0910322
O    2.2268009   0.9979445   0.1246493
H    1.6445845   0.3180639  -0.2139324
H    1.8266691   1.2665939   0.9514342
O   -1.4294960   1.8860168   0.8574726
H   -0.7274420   1.8491762   1.5067909
H   -2.0447403   2.5310730   1.2056510
O   -1.3422530   0.2452467  -3.3876086
H   -1.1188922   0.9916652  -2.8001097
H   -0.5435422  -0.1280913  -3.8057776
H   -1.8473807  -0.4411508  -2.9123295
64
   Energy =    -1215.7557128430  kJ/mol
O    0.2248315  -1.2032546   1.9176338
H    0.5355037  -1.8260104   2.5745275
H   -0.0479089  -0.4376366   2.4228990
O    1.3143458  -0.8022958  -2.6300298
H    2.0473073  -1.3220058  -2.9594539
H    1.5756485  -0.5538559  -1.7435481
O   -3.5024698   4.1937327   1.6055494
H   -3.7260225   4.9033391   2.2074915
H   -2.5863299   4.3515281   1.3783059
O    2.7377713   2.4854303   0.4753049
H    2.5547541   3.0813882  -0.2507737
H    2.2727506   2.8652503   1.2205188
O    0.9370896   3.4205268   2.5358887
H    0.3408995   3.9751446   2.0330889
H    1.2138817   3.9691563   3.2695392
O    0.5975357   1.9364101  -2.9342164
H   -0.0894373   2.1089999  -3.5777474
H    0.8985315   1.0507269  -3.1362510
O   -4.9213089   1.0637386  -1.0656703
H   -4.1870204   0.9329916  -1.6653176
H   -4.9618372   2.0114552  -0.9390129
O   -0.8019404   1.2120377   2.4777825
H   -0.9122445   1.3463872   1.5367009
H   -0.1897438   1.8962941   2.7477081
O   -4.5578103   3.8795329  -0.9230179
H   -4.3231934   4.1004822  -0.0219143
H   -5.3326511   4.4104641  -1.1062804
O   -1.7634471   2.5519426  -4.2910497
H   -2.0381792   2.6255704  -5.2048070
H   -2.0626756   3.3648741  -3.8842870
O   -2.5199216   4.6580966  -2.8422185
H   -3.1423512   4.4272431  -2.1529150
H   -1.7716927   5.0295608  -2.3752933
O   -0.1762446   5.6604273  -1.4858027
H    0.0332880   6.5829107  -1.6306189
H    0.6260716   5.1929331  -1.7172958
O    1.9523860   3.9823553  -1.8938530
H    2.7054163   4.2467430  -2.4219588
H    1.5698234   3.2472775  -2.3725571
O   -0.9375369   4.2701247   0.7645734
H   -0.9056508   3.4478086   0.2760750
H   -0.6899768   4.9383986   0.1258440
O   -2.1618305  -1.6895954   0.4623006
H   -1.8361501  -1.6719451  -0.4374061
H   -1.3779868  -1.5949331   1.0031142
O   -2.5130338   0.8242502  -2.2935166
H   -2.3374152   1.3161439  -3.0954206
H   -2.1621846  -0.0492256  -2.4661323
O   -3.5160584   1.5817389   2.7939377
H   -2.5722297   1.4830570   2.9176331
H   -3.6211163   2.4667481   2.4452649
O   -0.9283928   1.7787562  -0.2091478
H   -1.5425616   1.5360215  -0.9017717
H   -0.0977096   1.3859263  -0.4765452
O    1.4031522   0.2439792  -0.2063878
H    2.0211017   0.9102089   0.0938248
H    1.2525883  -0.3070238   0.5614517
O   -1.2788771  -1.6474099  -2.2629354
H   -1.4922537  -2.4487430  -2.7406246
H   -0.3490051  -1.5040997  -2.4380110
O   -4.1377562  -0.1303616   1.0172408
H   -4.4757738   0.3174820   0.2188889
H   -3.3767829  -0.7037581   0.8067137
H   -3.9145087   0.5124486   1.7166272
64
   Energy =    -1215.3686969707  kJ/mol
O   -0.3230076   2.7803281   0.6980589
H   -0.2582740   3.7349312   0.7179027
H   -0.3268114   2.5208974   1.6192171
O   -2.0513535  -0.2900370   2.3553958
H   -2.8165194   0.0703362   1.9076196
H   -1.6698701   0.4564125   2.8170610
O    1.8105957  -2.5541919  -2.6882314
H    1.9763319  -2.6171056  -1.7477929
H    2.6368273  -2.8138586  -3.0953749
O    1.5195901  -0.2972600   3.3046201
H    2.1790476  -0.3148595   2.6113255
H    1.2019313  -1.1985080   3.3565452
O    3.2172462  -0.3715953   1.0149200
H    3.0279028  -1.2443204   0.6708978
H    4.1728314  -0.3219053   1.0303867
O   -1.9870848  -2.9108188   3.3270168
H   -2.1874630  -2.0006497   3.1095494
H   -2.3629783  -3.4177502   2.6075893
O   -2.4867095  -1.9411211  -3.2181500
H   -1.8158452  -2.6210987  -3.2766542
H   -2.8605734  -2.0475270  -2.3436474
O    1.2232814   0.8510030  -0.4884020
H    2.0155801   0.6690406   0.0165769
H    0.8950737   1.6758402  -0.1309464
O   -0.5452282  -3.9864462  -2.8386513
H    0.3214430  -3.5895080  -2.9233411
H   -0.5489203  -4.6942784  -3.4827097
O   -2.9937345  -4.1997171   1.0022562
H   -3.6917197  -4.8471944   1.0994212
H   -2.2805208  -4.6774158   0.5791943
O   -0.8730852  -5.2349137  -0.2287131
H   -0.6879543  -4.7921328  -1.0566762
H   -0.0867715  -5.0959127   0.2987721
O    1.3774905  -4.7434144   1.5139135
H    1.8630921  -5.5139503   1.8077106
H    1.1348451  -4.2904926   2.3212773
O    0.6295150  -3.0472747   3.4966486
H    0.8219446  -3.2844694   4.4035999
H   -0.3262086  -3.0270679   3.4515327
O    1.9311241  -2.5394435   0.0124827
H    1.9839842  -3.3792062   0.4683947
H    1.0653675  -2.1987833   0.2366868
O   -2.2652501   1.7547601  -1.1868044
H   -1.6352574   2.0860995  -0.5471368
H   -2.9459922   1.3375289  -0.6592065
O   -3.0333324  -1.9378016  -0.5411662
H   -2.1239739  -1.7245583  -0.3327302
H   -3.1991137  -2.7592975  -0.0790922
O    1.0759339   0.1675050  -3.1470315
H    1.3014321   0.5320928  -2.2914162
H    1.3412296  -0.7504678  -3.0941601
O   -0.4522217  -1.2232722   0.2973017
H   -0.0288225  -0.4374689  -0.0478032
H   -0.8335827  -0.9444848   1.1295833
O   -0.2970850   1.6578063   3.2239807
H   -0.2617435   2.1444924   4.0472297
H    0.4100894   1.0167907   3.2936564
O   -4.0173031   0.3328956   0.4698873
H   -3.9492091  -0.5434755   0.0914852
H   -4.9581479   0.5016947   0.5164617
O   -1.4506060   0.3683969  -3.2041959
H   -1.8640012  -0.5151115  -3.2307104
H   -1.7589892   0.8811083  -2.4333441
H   -0.4770225   0.3049197  -3.2212644
64
   Energy =    -1215.1753917529  kJ/mol
O   -1.7433574   0.1458373   2.0570661
H   -1.6601194   0.1209741   3.0101162
H   -0.8931361   0.4600521   1.7500741
O    2.5705442  -0.5453865   0.2703451
H    2.0823407  -1.3623188   0.1696957
H    3.3280830  -0.7828610   0.8047532
O   -3.6871245   1.3385527  -3.3312144
H   -2.8718517   1.1104434  -2.8849548
H   -3.7246619   2.2938789  -3.2888587
O   -0.0598582   3.8939265   0.2114087
H    0.1460415   3.0126881   0.5226568
H    0.5478202   4.0405415  -0.5132169
O   -2.6734162   4.2965742  -0.1293026
H   -1.7247364   4.2364577  -0.0186505
H   -2.9307934   5.0449637   0.4087693
O    1.9739034   1.1191854  -1.9674649
H    2.4804555   0.5667175  -1.3724561
H    2.0471323   0.6861863  -2.8177593
O   -2.5447663  -2.3548685  -3.5325527
H   -2.8316909  -1.7513420  -4.2175938
H   -1.6442005  -2.0922444  -3.3431823
O   -3.1975306   1.6019157   0.2320830
H   -3.2043910   2.5529874   0.3382285
H   -2.8647745   1.2698500   1.0656639
O   -2.8831769  -0.2176899  -5.3880638
H   -3.3478673  -0.3197980  -6.2184180
H   -3.4004730   0.4233166  -4.9008609
O    1.5936838  -0.2500688  -4.3607210
H    0.9721321   0.2527619  -4.8867304
H    2.2002986  -0.6246908  -4.9991003
O   -0.3376861   1.1784559  -5.4459269
H   -0.5152848   1.8969644  -4.8392511
H   -1.1674882   0.7057014  -5.5074326
O   -0.6819861   3.0377332  -3.3262678
H   -1.3913940   3.6796422  -3.3029313
H    0.0951386   3.5292164  -3.0609891
O    1.6453005   3.7944377  -2.0630884
H    1.9980245   2.9059349  -2.0183681
H    2.4014467   4.3425331  -2.2720995
O   -3.1847922   4.1131368  -2.8353372
H   -3.6703421   4.8545393  -3.1964673
H   -3.1250916   4.2988807  -1.8984347
O   -2.0170537  -2.2653691   0.6156847
H   -1.1085657  -2.4084060   0.3510318
H   -1.9853923  -1.4867208   1.1711627
O   -0.1408827  -1.3964948  -2.5883580
H   -0.4720654  -0.5574731  -2.2686521
H    0.5113003  -1.1613578  -3.2480694
O   -5.0071791   0.0532560  -1.2031310
H   -4.5842401   0.5986829  -0.5401955
H   -4.8250803   0.4973588  -2.0310586
O   -1.3446512   0.9768187  -1.7007712
H   -1.0212230   1.7890280  -2.0900802
H   -1.9283317   1.2631473  -0.9985004
O    0.3458318   1.0985214   0.6350774
H    0.0931195   0.9085328  -0.2681900
H    1.2054041   0.6898057   0.7347679
O    0.6988940  -2.5199981  -0.3140379
H    0.5023695  -2.2447816  -1.2092950
H    0.9361737  -3.4436969  -0.3935994
O   -3.7293764  -2.1366645  -1.2965505
H   -3.0778203  -2.1851170  -0.5717660
H   -4.2477258  -1.3110889  -1.2526819
H   -3.3000294  -2.2398830  -2.1667187
64
   Energy =    -1214.8701014046  kJ/mol
O    2.0886796  -3.0638620   0.2372408
H    2.6710907  -3.6914629   0.6647519
H    2.3980162  -2.2084201   0.5345307
O    2.7710580  -0.3972210   0.6421578
H    3.5339872  -0.1080466   1.1423263
H    2.9620166  -0.1368658  -0.2587313
O   -4.0214826  -2.6857022  -2.3927770
H   -4.0715295  -2.3920865  -1.4833066
H   -4.8014822  -3.2268938  -2.5134566
O   -3.2743398   2.0416152   2.3106727
H   -2.6571103   2.4524262   1.7055997
H   -3.4745043   2.7250375   2.9499844
O   -2.3977840  -2.6785799   2.2200126
H   -2.6767444  -3.2410039   2.9423087
H   -2.1515934  -1.8541993   2.6391045
O   -1.4833845   2.6536789   0.3211982
H   -0.7978270   2.0692799   0.6442153
H   -1.9517146   2.1355606  -0.3330736
O   -0.7395889  -0.6959081  -4.6266117
H   -0.3175969  -0.0320746  -4.0815439
H   -1.6716803  -0.6143288  -4.4256098
O   -0.7065111  -3.2209985   0.1008341
H    0.2205026  -3.2822249   0.3305040
H   -1.1613551  -3.1998439   0.9425708
O   -3.4403137  -0.3709105  -3.8068282
H   -3.7476532  -1.1922582  -3.4237074
H   -4.0482509  -0.1991806  -4.5256971
O    0.1682064   3.4233834  -1.8367971
H   -0.0914981   4.1636228  -2.3849308
H   -0.4094213   3.4742752  -1.0754775
O   -3.0978324   1.0899849  -1.3679800
H   -3.9474480   1.0424965  -0.9300879
H   -3.2787617   0.8314008  -2.2714456
O   -5.0240645   0.7687787   0.6234336
H   -5.9519448   0.9659341   0.7500002
H   -4.5769963   1.2709853   1.3044402
O   -1.6767855  -0.2826729   3.1425238
H   -2.3101065   0.4252925   3.0261587
H   -0.9158085  -0.0105113   2.6299876
O   -3.6977539  -1.6283101   0.0192450
H   -4.2524533  -0.9192242   0.3438323
H   -3.4274291  -2.1009312   0.8062679
O    2.3294763  -2.7127768  -2.5885357
H    2.6180790  -1.8010593  -2.5520527
H    2.2560456  -2.9780639  -1.6719759
O    0.4455664   0.8021080  -2.6208518
H   -0.0886586   0.3389814  -1.9758956
H    0.2892060   1.7289339  -2.4408617
O   -1.5845664  -4.1240125  -2.3789625
H   -1.3212588  -3.9935948  -1.4681872
H   -2.4408921  -3.7017211  -2.4439814
O   -1.0399306  -0.6732533  -0.8516101
H   -1.0109283  -1.6010006  -0.6185972
H   -1.9702063  -0.4496265  -0.8308863
O    0.1301586   0.5944968   1.2044564
H   -0.1998263   0.0406676   0.4971839
H    1.0786209   0.4683789   1.1853546
O    2.9090611  -0.0146795  -2.0542427
H    3.5845176   0.4701337  -2.5281265
H    2.0890807   0.4122102  -2.3017275
O    0.1209475  -2.9563254  -3.8531801
H   -0.5417477  -3.4147676  -3.3028607
H   -0.2100680  -2.0910287  -4.1595720
H    0.9705239  -2.8643045  -3.3820774
64
   Energy =    -1214.1839691354  kJ/mol
O    2.9783159   2.7729816  -1.0022912
H    3.8193813   3.2009917  -1.1612493
H    3.2085489   1.9243831  -0.6245022
O    2.7101746  -0.2850953   2.8258703
H    2.0764481  -0.9928748   2.7105872
H    3.3737101  -0.6500861   3.4109802
O   -2.8934680   0.7715745  -2.8650424
H   -3.2823096   0.6560363  -3.7318206
H   -2.2440680   0.0718172  -2.7981795
O    1.0530440  -3.7595315  -0.0509180
H    0.9915591  -3.3093791   0.7913609
H    1.4608379  -4.6003123   0.1555841
O    1.4062957  -0.7898315  -3.5386478
H    1.9936489  -1.2678683  -2.9535424
H    1.6610509  -1.0715994  -4.4170314
O    0.7486862  -1.9693304   1.9657226
H    0.4454785  -1.3302362   1.3211491
H    0.0051515  -2.0850195   2.5570122
O   -2.9629641   2.6224180   1.0659186
H   -3.4402161   1.9894066   0.5298417
H   -2.4681017   2.0870474   1.6858707
O    1.2747514   2.0587193  -3.1984508
H    1.9138741   2.3236853  -2.5372653
H    1.4170303   1.1185417  -3.3064976
O   -4.1602936   0.5331305  -0.4503316
H   -3.8886308   0.6389528  -1.3618425
H   -5.1166053   0.5522444  -0.4812158
O   -1.7378258  -1.6212113   3.1869162
H   -2.2806084  -1.7562986   2.4103920
H   -2.2374082  -2.0171620   3.9007031
O   -2.6155032  -1.5740457   0.6803268
H   -2.4603981  -2.2656536   0.0373087
H   -3.2566350  -0.9984991   0.2637364
O   -1.4622601  -3.4442002  -1.1751956
H   -0.6247906  -3.7116638  -0.7970961
H   -1.8064776  -4.2389625  -1.5822809
O    2.8063123  -1.9954071  -1.6217943
H    2.2699780  -2.6175026  -1.1306793
H    2.9830927  -1.2887323  -1.0011409
O   -0.9441486  -0.9215995  -2.2022683
H   -1.1332638  -1.8459384  -2.0420052
H   -0.1810826  -0.9294332  -2.7797804
O    1.0878878   3.7683786   0.8130138
H    1.7672533   3.5066766   0.1918650
H    1.1894721   3.1643130   1.5482938
O   -1.1735265   1.0152703   2.4059325
H   -1.4058197   0.2393116   2.9156179
H   -0.4459598   1.4092619   2.8868364
O   -1.1848393   3.0635421  -2.6578260
H   -1.7947929   2.3357484  -2.7766715
H   -0.3283517   2.6969767  -2.8767096
O    0.1294098  -0.0265440   0.2118706
H   -0.3563711  -0.2827544  -0.5718541
H   -0.5141851   0.4277072   0.7552790
O    2.8375939   0.2904948   0.0542043
H    1.8811931   0.3132826   0.0792965
H    3.0977805   0.1345847   0.9618640
O    1.2747414   2.0813037   3.1534296
H    1.5319928   2.5995964   3.9156931
H    1.8635299   1.3269751   3.1663858
O   -1.2243118   3.8977001  -0.2907703
H   -0.3458737   3.8305318   0.1287777
H   -1.2024935   3.5774770  -1.2122727
H   -1.9031762   3.4298102   0.2311568
64
   Energy =    -1213.7977850634  kJ/mol
O    0.5435644   3.9430981  -0.8345189
H   -0.2177313   3.6640529  -0.3261747
H    1.2409851   4.0431084  -0.1868664
O   -0.9397224   0.4662777   0.0970323
H   -0.0331551   0.5993788   0.3732045
H   -1.2432064  -0.2758703   0.6194929
O    2.1047365   3.6204379   3.8236330
H    1.9604958   4.3592889   4.4145179
H    1.2447227   3.2091993   3.7393099
O    3.3602240  -0.4988945  -0.4044909
H    2.8873604  -1.1694501  -0.8970419
H    4.0549154  -0.9779312   0.0469279
O    2.5652094   3.5829979   1.0139849
H    3.4902879   3.5921854   0.7690427
H    2.5595020   3.8280302   1.9390675
O    1.5640487  -2.1284201  -1.6654754
H    1.7000695  -2.8569320  -2.2709669
H    1.2111949  -2.5362087  -0.8748719
O    0.8435921  -3.0418649   0.7418509
H    1.5618653  -2.9759631   1.3708118
H    0.0989277  -2.6352681   1.1845757
O    5.4554160   1.1006640   2.0324517
H    5.4154814   0.1633763   1.8433793
H    4.8836230   1.2169967   2.7909837
O    0.0267673   0.1033157  -2.4856838
H    0.5579736  -0.6817115  -2.3537616
H   -0.5194938   0.1579054  -1.7018025
O   -0.6043464  -0.3895999   4.2510201
H   -1.0883569  -0.3934704   5.0765927
H   -0.5653365   0.5330915   4.0000818
O    3.7241248   1.4020406   4.3037412
H    4.2353646   1.4907261   5.1078681
H    3.2278685   2.2181135   4.2436907
O    3.8376433   1.6643380  -1.9974635
H    3.8039274   0.8422602  -1.5086868
H    4.3061961   2.2673658  -1.4206907
O   -1.3801229  -1.6500794   1.9016947
H   -2.1807284  -2.1686698   1.9788052
H   -1.2304305  -1.3074120   2.7826161
O    1.5698489   1.0195837   1.0287040
H    2.1956688   0.3731432   0.7026435
H    1.9931386   1.8635000   0.8722355
O    0.0618660   1.9684327   3.1059135
H   -0.5848568   2.3959215   2.5447947
H    0.6426148   1.5115898   2.4977386
O    5.1275537  -1.6696357   1.3490334
H    4.5126450  -2.1813213   1.8743109
H    5.8855411  -2.2436047   1.2401023
O    2.9951948  -2.8110553   2.6262668
H    3.0852482  -3.6303657   3.1125508
H    2.7172425  -2.1720326   3.2821965
O   -1.4702510   2.9271012   0.9618063
H   -2.3345791   3.3375247   0.9433467
H   -1.6088458   2.0587698   0.5841247
O    5.0818805   2.9942488   0.1657689
H    5.3157720   2.3018008   0.7835567
H    5.8792938   3.5158557   0.0768339
O    2.2121598  -1.0274068   4.4469659
H    2.6452493  -0.1755681   4.3954331
H    1.2774440  -0.8222729   4.4381509
O    1.4251014   2.2336097  -2.5255333
H    1.0702039   2.8873586  -1.8939908
H    2.3633993   2.0374850  -2.3430018
H    0.8875345   1.4192633  -2.5324095
64
   Energy =    -1213.4281201695  kJ/mol
O    2.9586414   2.8699484  -0.2461402
H    2.5407256   2.5255255   0.5428912
H    2.9531564   2.1361110  -0.8603908
O   -0.8240708   2.5070843   0.7528070
H   -1.6158786   2.2421856   1.2204825
H   -0.1058049   2.2339858   1.3232127
O    0.7166614  -0.8435163   1.0748157
H    1.0085730  -1.2098077   0.2402682
H   -0.2386287  -0.8480254   1.0177928
O   -0.3812947   1.6337192  -1.8282984
H    0.5640146   1.5006020  -1.7610580
H   -0.6652478   1.7964765  -0.9290031
O    2.2641417   0.8834355  -2.0334412
H    2.2575022  -0.0627540  -1.8901488
H    2.4326661   0.9830672  -2.9702039
O   -2.8726342   4.8667080  -1.6639222
H   -3.3956340   5.6211191  -1.9344515
H   -2.4738116   4.5484872  -2.4735686
O   -4.3202833   2.5690643  -0.7188303
H   -4.2732584   1.9695653  -1.4633038
H   -3.8811729   3.3633822  -1.0222975
O   -0.4848088   0.2161458  -4.1828816
H   -1.2600327   0.4969055  -4.6687345
H   -0.6039689   0.5840900  -3.3075136
O   -0.5221402   5.0913292  -0.1035991
H   -0.6906699   4.2486333   0.3174858
H   -1.2911241   5.2432572  -0.6526282
O   -2.1592303  -0.9085631   0.9176377
H   -2.6086013  -0.1038769   1.1753140
H   -2.5063473  -1.5768637   1.5081758
O    1.6988256  -1.7938085  -1.4524292
H    2.3012247  -2.5349693  -1.3920372
H    1.0039702  -2.0963754  -2.0367926
O    1.2551006   4.2685095  -3.8254947
H    1.6154025   3.4357964  -4.1298345
H    0.3087369   4.1734941  -3.9314145
O   -3.2812471   1.5401232   1.4879665
H   -3.7443661   1.9074566   0.7353456
H   -3.8383087   1.7487105   2.2376497
O   -1.4154048   3.5366862  -3.5085310
H   -1.0651055   2.8934655  -2.8925692
H   -1.9239761   3.0191538  -4.1325236
O   -2.9058013  -1.4536200  -1.7490576
H   -2.1218077  -1.7985015  -2.1759794
H   -2.6348812  -1.2899420  -0.8459170
O   -2.8078119   1.5088804  -4.9149623
H   -3.2858697   1.5634067  -5.7422101
H   -3.4509222   1.1794946  -4.2874550
O   -4.2231497   0.6047979  -2.8002683
H   -5.1143015   0.2682150  -2.8919834
H   -3.7250479  -0.1294916  -2.4417089
O    1.5181074   1.5929145   1.8181026
H    1.3719623   0.6699241   1.6117494
H    1.8740957   1.5867279   2.7064074
O    1.8869452   1.5851466  -4.6860129
H    1.0611694   1.1064850  -4.7555005
H    2.3162890   1.4466907  -5.5300183
O   -0.4783222  -2.2731035  -3.1189423
H   -0.4679411  -1.5310143  -3.7231336
H   -0.5536985  -3.0416666  -3.6841683
O    1.6654411   4.7678391  -1.3386079
H    1.5205221   4.5804999  -2.2852272
H    0.8211932   4.9235648  -0.8747323
H    2.1789608   4.0567320  -0.9110453
64
   Energy =    -1212.9772177746  kJ/mol
O    4.4876600   3.3240147  -0.8294777
H    4.8971952   2.5241402  -0.5003379
H    5.2042741   3.9560536  -0.8827904
O    2.2843327   3.7070239   0.9897982
H    3.0509113   3.6945499   0.4170391
H    2.4193028   2.9717968   1.5873561
O    1.1605483  -3.2727317  -2.6266295
H    1.9572864  -3.1037010  -2.1241474
H    1.3500759  -4.0738479  -3.1146289
O    4.7977583  -0.5148985   2.3520588
H    5.0563790  -0.0835756   1.5378554
H    5.5562500  -0.4163083   2.9272298
O    5.1981794  -0.8897473  -2.3927697
H    4.7421150  -0.5001184  -3.1384545
H    6.0320267  -1.1915973  -2.7525426
O    2.6222993   1.4865193   2.7004785
H    1.8462190   0.9907142   2.9607245
H    3.3340194   0.8471265   2.7224479
O   -1.7849375  -0.4205743  -1.0631272
H   -1.5066214  -1.3293691  -0.9513972
H   -1.3314590   0.0563852  -0.3683480
O    3.4990267   0.2485259  -4.2218990
H    3.7509590   0.5336869  -5.1000019
H    3.2764118   1.0574706  -3.7615705
O   -0.7387752  -3.0409497  -0.6316716
H   -0.1903171  -3.2787420  -1.3790001
H   -1.3755361  -3.7522821  -0.5653916
O    0.2502979  -0.0749290   3.0980142
H    0.4258574  -0.9072007   2.6594325
H   -0.2327065  -0.3171524   3.8878786
O    1.0172203  -1.8957682   1.2660032
H    0.4276259  -2.4663912   0.7734393
H    1.7815597  -2.4415971   1.4495990
O    3.6569610  -2.8909936   1.5361783
H    4.0375047  -3.6569831   1.9654774
H    4.1186627  -2.1462318   1.9209024
O    4.7921541   0.7210704  -0.0588420
H    5.1004279   0.2212720  -0.8145008
H    3.8401868   0.6253584  -0.0800283
O    3.1462641  -2.2862557  -1.1346137
H    3.4421322  -2.6297891  -0.2918218
H    3.9475156  -1.9959822  -1.5700314
O    0.0048205   2.9125035  -2.7675742
H   -0.1862465   3.2364390  -1.8875682
H    0.9568550   2.8170165  -2.7866494
O   -0.2282025   1.0287983   0.6355757
H   -0.2651156   0.8615355   1.5771232
H   -0.3677246   1.9720356   0.5537933
O    0.8870144  -0.9410480  -4.2367408
H    1.7692339  -0.5709909  -4.2611907
H    0.9800356  -1.7501025  -3.7341185
O    2.1645674   0.3234418  -0.5437300
H    2.1308533  -0.6311343  -0.6028829
H    1.4272531   0.5550534   0.0206945
O    2.6467772   2.1001390  -2.5382345
H    2.4267064   1.4821932  -1.8414108
H    3.2882443   2.6897325  -2.1423170
O   -0.1509038   3.6556378  -0.0586715
H   -0.6544308   4.4172438   0.2281527
H    0.7289679   3.8058897   0.2864392
O   -0.9110114   0.5879710  -3.2054112
H   -0.5765616   1.4903326  -3.0439410
H   -0.2223763   0.0198652  -3.5993948
H   -1.2728158   0.1927652  -2.3898773
64
   Energy =    -1211.5102697317  kJ/mol
O    0.9682660   0.9306828  -3.3054321
H    0.6508428   1.4105597  -2.5407021
H    1.5892541   0.2955147  -2.9493611
O   -1.4109977  -0.2689800  -0.3481464
H   -0.7064321  -0.9163081  -0.3682700
H   -1.8622829  -0.4311940   0.4800321
O    1.8404012  -0.0595582   0.6015080
H    1.3540070  -0.3136906   1.3855289
H    1.4538901   0.7758345   0.3396314
O    0.3202628  -2.4271046  -0.8651797
H    0.9798036  -1.9432300  -1.3618915
H    0.7967011  -2.7798279  -0.1138848
O    2.3457078  -1.2124339  -2.2943255
H    2.7007425  -1.7927060  -2.9674421
H    3.0747643  -1.0707582  -1.6907894
O   -3.1697210  -3.6503019  -2.2784913
H   -2.3704310  -4.0473094  -2.6239935
H   -3.8785295  -4.0937582  -2.7440967
O   -2.0672804  -3.6218576   0.2543713
H   -2.7394516  -3.7789511  -0.4084702
H   -1.3859554  -3.1323832  -0.2061310
O    3.0981944  -4.9444372  -2.1126520
H    2.3428723  -5.4573267  -1.8257998
H    3.4314714  -4.5397634  -1.3120167
O   -2.7080790  -0.8653951  -2.7321952
H   -2.9760018  -1.7812291  -2.6592788
H   -2.3760821  -0.6425716  -1.8627246
O    0.5188205  -1.2859152   2.6555026
H   -0.4367398  -1.3234314   2.6187823
H    0.8021743  -2.1750954   2.4435582
O    4.1590372  -1.0000097  -0.1442398
H    3.4781786  -0.5268753   0.3337002
H    4.9449797  -0.4651096  -0.0345698
O    0.2378019  -2.8069150  -4.9369931
H    1.1915319  -2.8460705  -4.8683111
H   -0.0758148  -3.4265515  -4.2785506
O   -2.3190143  -1.4785411   2.0096165
H   -3.0480087  -1.3368936   2.6132343
H   -2.5101610  -2.3200228   1.5958258
O   -0.5775677  -4.2487328  -2.7167607
H   -0.2307499  -5.1203052  -2.5272079
H   -0.1716347  -3.6812876  -2.0617221
O    1.3768247  -3.6537141   1.3083035
H    0.9811974  -4.5238634   1.3548919
H    2.3078846  -3.8209124   1.1633085
O    0.6818719  -6.4160120  -1.5007564
H    0.2842679  -6.3934081  -0.6305545
H    0.7129855  -7.3455435  -1.7262655
O   -0.4607922  -5.7624591   0.9470935
H   -0.8215620  -6.3452241   1.6149867
H   -1.1663535  -5.1426756   0.7629661
O    0.2104544   1.8880045  -0.7575636
H   -0.0768254   2.7838925  -0.5823317
H   -0.5477872   1.3460575  -0.5402745
O    2.9272825  -3.1553054  -4.1237875
H    2.9985906  -3.8864700  -3.5104648
H    3.6661694  -3.2701830  -4.7210316
O    3.9695170  -3.6948885   0.3400430
H    4.7527027  -4.0512321   0.7589591
H    4.1569305  -2.7623385   0.2347911
O   -0.7867463  -0.5358752  -4.3773231
H   -0.1211486   0.0660633  -3.9941321
H   -0.3904811  -1.3936665  -4.6209489
H   -1.5458818  -0.6541357  -3.7757308
64
   Energy =    -1210.4788376511  kJ/mol
O   -1.8833057   2.2599828  -0.9035371
H   -1.9398298   3.2113160  -0.8162363
H   -1.8918735   1.9354921  -0.0032684
O   -3.5594425  -0.8274169   1.5571733
H   -3.2211836  -1.7205687   1.4962466
H   -4.1456703  -0.7410830   0.8056850
O    1.1418347  -2.3554526  -4.6016847
H    1.9362837  -2.4233958  -5.1309160
H    1.4551848  -2.3553775  -3.6974375
O    0.7581312  -0.3411005   1.7022271
H   -0.0790717   0.1163324   1.6267436
H    1.0419058  -0.1753887   2.6010390
O    2.2459902   0.0444100  -0.5639821
H    1.8793736  -0.0186314   0.3177601
H    3.0641413   0.5275405  -0.4496804
O   -2.5330924  -3.4936184   1.7482192
H   -2.8631883  -3.8839919   2.5572288
H   -2.7906529  -4.1092183   1.0622523
O   -3.2893700  -2.6790491  -4.4854679
H   -3.5261861  -2.8014667  -3.5663469
H   -2.4906870  -3.1940917  -4.5981077
O   -0.0800703   0.5051985  -2.0053474
H   -0.5509326   1.2686951  -1.6718614
H    0.7757091   0.5459717  -1.5789315
O   -0.8690814  -4.2093211  -4.4947605
H   -0.1270434  -3.6330314  -4.6767526
H   -0.8107160  -4.8934459  -5.1614074
O   -3.1079054  -5.0631959  -0.4656535
H   -3.4728924  -5.9477667  -0.4787078
H   -2.2707313  -5.1423000  -0.9225270
O   -0.8162258  -4.5611774  -1.7035790
H    0.0434935  -4.8152267  -1.3686269
H   -0.7292697  -4.6174220  -2.6549603
O    1.5321709  -4.5277634  -0.2862738
H    2.1758397  -5.1495936   0.0526496
H    1.1574014  -4.1208118   0.4946164
O    0.3142664  -3.2007827   1.6775772
H   -0.6335721  -3.3328590   1.6806303
H    0.4244106  -2.2548742   1.5828324
O    1.5860111  -2.3204527  -1.9729937
H    1.7879853  -3.0861848  -1.4356744
H    1.9835941  -1.5868637  -1.5043508
O   -3.7915847   1.0667958  -2.6640147
H   -3.1621058   1.4867285  -2.0781271
H   -4.3322165   0.5266828  -2.0879536
O   -3.7533402  -2.6818540  -1.7889664
H   -2.9026292  -2.3375143  -1.5177242
H   -3.7980310  -3.5513054  -1.3915896
O   -0.2706866   0.1227220  -4.6997297
H   -0.0811659   0.3625657  -3.7928625
H    0.1907656  -0.7054413  -4.8303390
O   -1.3500216  -1.8319603  -0.9712162
H   -0.8095132  -2.5736226  -1.2425810
H   -0.9224114  -1.0687650  -1.3592031
O   -1.6730632   0.9699567   1.5088784
H   -2.3350824   0.2796786   1.4757434
H   -1.8884443   1.4714339   2.2949973
O   -5.1088014  -0.6109034  -0.8320217
H   -4.8741390  -1.4657689  -1.1925628
H   -6.0651501  -0.6192950  -0.7976982
O   -2.7816689  -0.2031423  -4.6546493
H   -1.8181525  -0.0606341  -4.7139211
H   -2.9979429  -1.1540480  -4.6201602
H   -3.1647682   0.2753283  -3.8953822
64
   Energy =    -1210.0062511298  kJ/mol
O   -1.4400439   2.9242287   1.2582093
H   -1.4017026   2.1061220   1.7532675
H   -0.5652896   3.3013862   1.3499068
O   -0.1736258  -0.6755091   0.3251392
H    0.4807116  -0.0449265   0.0250402
H    0.2825350  -1.5167616   0.3172227
O    3.0329394   2.8965334   3.0802619
H    3.1362262   3.2947181   3.9443406
H    2.6495385   2.0375220   3.2562008
O    3.4184157   1.8463368  -2.3854680
H    4.0166491   1.0993661  -2.3837761
H    3.9391792   2.5715877  -2.0409861
O    1.2351053   3.6076346   1.1089671
H    1.5160443   4.3695479   0.6025952
H    1.8338366   3.5813617   1.8550781
O    0.4129991  -0.4156907  -3.6539992
H    0.1677232  -0.8735268  -4.4577885
H    0.7526497   0.4277786  -3.9524088
O    2.3985874  -2.0152269  -2.2906416
H    3.2137131  -1.5140173  -2.2761401
H    1.7727988  -1.4428008  -2.7340017
O    4.5801938   4.0177498  -1.0270632
H    5.3853317   4.4626812  -1.2909577
H    4.7843243   3.6393915  -0.1720620
O   -1.7216901   0.0937591  -1.8449037
H   -1.0895734  -0.0485186  -2.5492025
H   -1.3314601  -0.3330706  -1.0824155
O    3.2128168  -1.5133289   2.0043966
H    2.6947740  -2.0252041   1.3835370
H    3.5746735  -2.1623800   2.6074254
O    5.0723024   2.6513539   1.3160207
H    5.8994266   2.7842658   1.7786774
H    4.4008869   2.7567270   1.9897781
O    0.0053514   3.9128387  -2.5905741
H    0.4746356   3.3150849  -3.1722217
H    0.6896721   4.3113569  -2.0532290
O    1.6391362  -2.7620300   0.1278475
H    1.9410178  -2.5737705  -0.7605652
H    1.4525720  -3.7006622   0.1240132
O    1.2317977   1.4138170  -0.6096454
H    1.3146483   2.1385863   0.0097869
H    2.0118625   1.4784164  -1.1602606
O    1.9093802   0.5590772   3.4790498
H    2.2687107  -0.1616464   2.9620484
H    0.9756759   0.5626870   3.2692056
O    1.4832598   2.0907599  -4.1949678
H    1.7195200   2.3869472  -5.0737770
H    2.3146361   2.0545987  -3.7223613
O    4.7724708  -0.4799657  -2.0645002
H    5.5635935  -0.8200601  -2.4820070
H    4.9958659  -0.4255636  -1.1355297
O   -0.8000856   0.5326495   2.6192191
H   -0.7031543  -0.0659479   1.8788566
H   -1.4440842   0.1097902   3.1869400
O    2.0523435   5.2309342  -0.9847246
H    2.9696774   4.9721705  -1.0706957
H    2.0566020   6.1783265  -1.1199319
O    5.1948034  -0.1384002   0.5342358
H    5.0950859   0.7756098   0.7997418
H    4.5477906  -0.6119751   1.0566844
O   -1.7372993   2.5665346  -1.2461164
H   -1.7289691   1.6191732  -1.4798312
H   -1.6403782   2.6951174  -0.2836932
H   -1.0553312   3.0595610  -1.7401105
64
   Energy =    -1208.6384520915  kJ/mol
O   -1.7255092   1.0819032   3.9042844
H   -2.0072101   1.0366442   4.8177653
H   -1.0102140   1.7176732   3.9049996
O    2.8004829   2.0514762   2.8350038
H    2.5228950   1.1739943   2.5726649
H    3.5996200   1.9088259   3.3418391
O   -2.7363001   1.7850389  -2.5525741
H   -3.4443610   1.9979060  -3.1601831
H   -2.5424108   2.6116503  -2.1110181
O   -0.5762886   5.4898463   2.3330369
H    0.1265351   5.6491102   1.7033345
H   -0.2903597   4.7182675   2.8216697
O   -2.9264492   4.7845312   1.2721065
H   -3.6016437   5.4334194   1.4693569
H   -2.1344596   5.1295988   1.6838494
O    2.9729938   3.3153927   0.3363712
H    2.9068609   2.9061063   1.1989037
H    2.2770502   2.9060922  -0.1774253
O    0.2666302  -1.2995215  -1.5486161
H    0.0871334  -0.5934006  -2.1691203
H    1.1643968  -1.1407919  -1.2576328
O   -2.8445681   2.0306842   1.5447310
H   -3.0559274   2.9625068   1.5984452
H   -2.7298570   1.7578221   2.4548073
O   -0.2497833   0.8691842  -3.2624207
H   -0.1521919   0.6851346  -4.1964726
H   -1.1580257   1.1555673  -3.1679132
O    4.5981022   1.2506372  -0.7797524
H    5.0988497   1.4860827  -1.5605652
H    4.2275873   2.0782388  -0.4737367
O    1.0855764   2.7227343  -1.6003916
H    0.7940973   2.1041126  -2.2698678
H    0.8690213   3.5834136  -1.9584226
O    0.3239721   5.3818107  -1.9002694
H    0.8134492   5.7172115  -1.1494234
H    0.4258641   6.0547036  -2.5730877
O    1.6761231   5.7510118   0.4593335
H    2.2559020   6.4790435   0.6822182
H    2.2397376   4.9781028   0.4876444
O   -1.8507110   3.7907153  -1.0659773
H   -1.2569464   4.4653362  -1.3948869
H   -2.3489833   4.2260096  -0.3745333
O   -0.8066767  -1.2662444   2.5588570
H   -1.2152648  -0.5602706   3.0593647
H    0.0998933  -0.9832458   2.4409843
O    2.8920296  -0.8797900  -0.5227899
H    3.4869922  -0.1572773  -0.7224049
H    3.4494045  -1.6577151  -0.5269140
O   -3.4813962   0.1458854  -0.3544336
H   -3.4690676   0.8119331   0.3326469
H   -3.2962936   0.6285268  -1.1598190
O   -0.2208463   1.8979734   0.6779139
H   -1.1717100   1.9377900   0.7785321
H   -0.0485138   2.3428908  -0.1516651
O    0.1756092   2.9147901   3.1932787
H    0.1421829   2.6437945   2.2760571
H    1.0866153   2.7759646   3.4514386
O    1.4887509   0.0222972   1.6725423
H    2.0208859  -0.4211842   1.0122334
H    0.8930094   0.5760575   1.1682677
O   -1.6401240  -1.5137093   0.1641836
H   -0.9000687  -1.4210237  -0.4650327
H   -1.3349594  -1.4216654   1.0864570
H   -2.3572329  -0.8831219  -0.0365649
64
   Energy =    -1208.2801049690  kJ/mol
O    3.0771135   3.1352716   0.2664125
H    3.6506625   3.8972351   0.3458120
H    3.1226966   2.7103775   1.1227060
O    1.2570337   1.8660293   4.4445919
H    1.3710955   2.3115458   5.2838512
H    0.9996213   0.9746450   4.6791642
O    0.6919581  -2.1414359  -2.7335071
H    0.9130979  -2.6958744  -3.4815354
H    1.3654249  -2.3371663  -2.0823671
O    2.8342812  -2.5217482   3.3767512
H    2.1784805  -1.9488599   3.7737094
H    3.5111803  -1.9258226   3.0565456
O    4.8109944  -1.0890837  -0.4081102
H    4.9508354  -0.9522778   0.5286821
H    5.6793056  -1.2972163  -0.7524470
O    0.8135449  -0.8881711   4.7244167
H   -0.0289576  -1.1531915   4.3558994
H    0.8129527  -1.2511579   5.6099060
O   -2.4754272   0.4390200  -0.9021016
H   -2.3125331   0.5014947   0.0388626
H   -2.2511104  -0.4642264  -1.1249902
O    2.8717608   0.7949660  -1.1627035
H    3.1197454   1.6643048  -0.8486894
H    3.6631139   0.2671584  -1.0576765
O   -1.6010839  -2.2882603  -1.2383004
H   -0.8922691  -2.3214866  -1.8804288
H   -2.2689858  -2.8780479  -1.5874549
O   -1.4764726  -1.6007361   3.3887857
H   -1.1865565  -2.1703107   2.6764762
H   -2.2355950  -2.0492589   3.7608230
O   -0.2838927  -2.5613286   1.2294328
H    0.2778477  -3.3360037   1.2427521
H   -0.7739931  -2.6343834   0.4107046
O    1.9169754  -4.1718526   1.4731750
H    2.2923561  -3.6896903   2.2096939
H    2.1234283  -5.0882403   1.6561015
O    4.7405815  -0.6376164   2.3220132
H    4.2217103   0.1600458   2.4237923
H    5.5167224  -0.4895040   2.8619384
O    2.3336935  -2.3958775  -0.6288038
H    2.3157984  -3.1457503  -0.0344791
H    3.2471302  -2.1104252  -0.6274936
O    0.2814799   3.5524827  -0.2029659
H    1.2324739   3.4775306  -0.1265208
H   -0.0390405   3.4645867   0.6944706
O   -1.4462542   0.6260178   1.6240695
H   -0.5671519   0.3874394   1.3306232
H   -1.6661804  -0.0322963   2.2829370
O    0.9924849   0.6753476  -3.1597654
H    1.7837693   0.7668283  -2.6293396
H    0.7962668  -0.2610793  -3.1384448
O    1.1272447  -0.0988610   0.8500914
H    1.5878913   0.0942759   0.0337862
H    1.0293835  -1.0508451   0.8509215
O    2.9163862   1.3363087   2.3202791
H    2.5341865   1.6254586   3.1486311
H    2.2333869   0.8030429   1.9140886
O   -0.5456555   3.1373762   2.3884417
H   -1.0460281   2.3301582   2.2706385
H    0.0791626   2.9330304   3.0839245
O   -0.7909765   2.0358085  -1.9407223
H   -0.3821709   2.6030685  -1.2600759
H   -0.1165127   1.5322391  -2.4343844
H   -1.4618997   1.4432812  -1.5521878
64
   Energy =    -1207.4854582138  kJ/mol
O   -3.2391860   0.6993485   3.3804013
H   -2.3749117   0.2884908   3.3716149
H   -3.5603892   0.5634920   4.2715930
O   -0.6292198  -2.8480792   1.7452382
H   -0.4857614  -3.6567820   2.2364314
H   -1.4882709  -2.9630089   1.3394381
O   -1.7355032   4.1815399  -1.8778572
H   -0.9809407   3.9860076  -1.3226511
H   -1.6497402   5.1130212  -2.0799429
O    1.6791417   1.0212901   3.0075233
H    2.1801079   0.7043364   2.2562414
H    2.2535975   0.8735618   3.7585414
O    0.3609289   3.4197101   2.4386372
H    0.8936507   2.6881635   2.7499223
H    0.6840282   4.1766716   2.9269684
O    1.5222512  -2.0782757   0.0046793
H    0.7667674  -2.3645314   0.5176639
H    1.2011676  -2.0430790  -0.8961635
O   -3.7633710   0.3846880  -2.8355064
H   -3.1621161   1.0350828  -3.1979017
H   -3.1982281  -0.3357408  -2.5572132
O   -2.5712586   3.3029211   2.3907393
H   -2.8593434   2.4836499   2.7928005
H   -1.6180474   3.2892238   2.4747155
O   -1.6615079   2.1064570  -3.6928008
H   -1.7252107   2.3973116  -4.6023044
H   -1.7073589   2.9127139  -3.1792847
O    0.4864980  -1.8331594  -2.5882378
H    0.7543019  -2.4377042  -3.2800889
H    0.6591841  -0.9638066  -2.9491484
O    0.8236534   0.6918490  -3.3567501
H    0.0118812   1.1936183  -3.4281973
H    1.3438397   1.1679222  -2.7097479
O    2.4045580   1.9294727  -1.2851682
H    3.2208262   2.3471065  -1.5592838
H    2.6742395   1.2758522  -0.6402624
O    2.8422218   0.0658424   0.7133138
H    2.3106116  -0.6904217   0.4657125
H    3.7316348  -0.2797353   0.7866063
O    0.0777294   3.0305854  -0.2890309
H    0.2270991   3.3209807   0.6105304
H    0.9474452   2.7980327  -0.6136305
O   -4.6614271  -0.4580315   1.2340012
H   -4.1347071  -1.2260173   1.0135129
H   -4.2211899  -0.0748510   1.9924307
O   -2.0202878  -1.3415011  -1.5618366
H   -1.6904301  -0.6112955  -1.0385346
H   -1.2517265  -1.6682117  -2.0291963
O   -3.8420044   3.5205390  -0.0358834
H   -3.1832576   3.7947609  -0.6736186
H   -3.3654247   3.4638313   0.7920703
O   -1.5490727   0.7165870   0.0715621
H   -1.0096795   1.4839797  -0.1182132
H   -1.2849981   0.4494203   0.9517540
O   -0.8128040  -0.2363818   2.6394028
H   -0.6705293  -1.1724562   2.5002125
H    0.0417833   0.0985337   2.9102596
O   -3.0321056  -2.7086429   0.4575211
H   -3.5833288  -3.4599338   0.2394246
H   -2.7285026  -2.3801619  -0.3885147
O   -4.7939818   1.2645777  -0.6690471
H   -4.7078441   0.6110957   0.0504856
H   -4.4053492   2.1232754  -0.4164832
H   -4.4060218   0.9304517  -1.4997291
64
   Energy =    -1206.0731026378  kJ/mol
O    0.1327099  -1.0642858   1.9901351
H   -0.0630177  -0.4338691   2.6830397
H    0.6444518  -1.7466504   2.4241282
O    1.1501105  -0.4806389  -2.5469800
H    1.1833726  -0.1716985  -1.6418276
H    1.9971639  -0.9032405  -2.6875490
O   -3.1940886   4.1938911   1.6710180
H   -2.2935178   4.3471180   1.3858075
H   -3.3576688   4.8734585   2.3246853
O    1.7035414   3.0773217   0.5933874
H    1.5230385   2.1728796   0.3379378
H    2.0297218   3.4916639  -0.2052228
O    1.2433211   3.0952233   3.2948381
H    1.6275149   3.1771450   2.4221782
H    1.9717077   3.2577854   3.8939023
O    1.0806525   2.1492202  -3.7400243
H    0.1981434   2.2656888  -4.0913987
H    1.0940482   1.2477777  -3.4189741
O   -4.8544085   1.1173321  -1.1253374
H   -4.7876179   2.0642077  -1.0036130
H   -4.2512347   0.9245242  -1.8428733
O   -0.5032600   1.0288225   3.6431836
H   -0.6077950   0.9404795   4.5903474
H    0.1354757   1.7335124   3.5369763
O   -4.5151933   3.9276441  -0.7631679
H   -5.3262747   4.4338243  -0.8053562
H   -4.1756971   4.0913212   0.1164930
O   -1.6405129   2.4321276  -4.5576460
H   -1.9092743   2.6915107  -5.4387470
H   -1.9637299   3.1331980  -3.9920645
O   -2.2272653   3.9452823  -2.4424306
H   -3.0549813   4.1384352  -2.0026246
H   -1.6866926   4.7195837  -2.2872216
O   -0.1676384   5.7592418  -1.7730476
H    0.0122728   6.6843089  -1.9395833
H    0.6457165   5.3111792  -2.0044456
O    1.9504018   4.0719979  -2.0978455
H    1.6205019   3.3629977  -2.6495122
H    2.7691854   4.3393952  -2.5149107
O   -0.8371543   4.2376218   0.4573754
H   -0.6357299   4.9107205  -0.1924073
H    0.0155470   3.8813758   0.7060530
O   -2.1067795  -1.7909303   0.3702755
H   -1.7747698  -1.7744976  -0.5271379
H   -1.3375457  -1.6215920   0.9138334
O   -2.6835176   0.5858836  -2.7650527
H   -2.3915984   1.0364994  -3.5572521
H   -2.2977239  -0.2875104  -2.8298396
O   -3.1486213   1.5901321   2.7368816
H   -3.1776260   2.4817793   2.3905070
H   -2.2318386   1.4553292   2.9760236
O   -1.6116223   1.6458392  -0.4325876
H   -1.9532816   1.4316346  -1.3004796
H   -1.4943932   2.5954990  -0.4485499
O    0.8005827   0.5989235  -0.1365688
H   -0.0946444   0.9199200  -0.2432497
H    0.7490904  -0.0172722   0.5938439
O   -1.2629842  -1.7811905  -2.3581662
H   -0.3626747  -1.5012909  -2.5223313
H   -1.3333901  -2.6304805  -2.7935979
O   -3.9104190  -0.0468726   0.9292411
H   -3.5927815   0.5931595   1.5938094
H   -4.2604412   0.4065846   0.1392748
H   -3.2128235  -0.6862543   0.6910455
64
   Energy =    -1205.2920795038  kJ/mol
O    1.0466495  -1.2275996   2.4133203
H    1.3035770  -1.2326014   3.3351741
H    0.5569512  -0.4125267   2.3051399
O    3.9137145  -3.4847285  -0.5857682
H    4.7052662  -3.9461103  -0.3093194
H    3.2081268  -4.1171856  -0.4516218
O   -2.7107010   0.9559032  -2.1088037
H   -1.8561043   1.3801496  -2.1831731
H   -2.7085968   0.2899440  -2.7960773
O    3.5181319   1.4864774  -0.3124377
H    3.4141228   0.5927054   0.0134534
H    3.6908587   1.3821863  -1.2479269
O    1.2353283   2.6914933   0.2173254
H    1.3885747   3.6034728   0.4636180
H    2.1099180   2.3335354   0.0662945
O    3.9411820  -2.0089515  -3.0728886
H    3.3498405  -2.4675808  -3.6693998
H    3.9561632  -2.5521710  -2.2851453
O   -2.4227517  -3.3445422  -2.2947755
H   -2.5105857  -2.5982746  -2.8874145
H   -1.5474656  -3.6890802  -2.4708980
O   -0.3428580   1.0420446   1.7329562
H    0.2236169   1.6613597   1.2731669
H   -0.7861933   1.5697297   2.3969242
O   -2.2611727  -1.1314210  -4.0545828
H   -2.7587003  -1.1497944  -4.8718832
H   -1.3512490  -1.0217405  -4.3300103
O    1.8820599  -3.1878025  -4.6914735
H    2.0130197  -3.6733327  -5.5056978
H    1.4136806  -2.3965055  -4.9566549
O    0.4985979  -0.8972678  -4.4260442
H    0.8229641  -0.0520036  -4.7361509
H    0.7311922  -0.9176898  -3.4979633
O    1.6859006   1.6085860  -4.3029935
H    2.5570678   1.3849228  -3.9760474
H    1.8395275   2.3119556  -4.9334863
O    3.9299551   0.6924451  -3.0444114
H    4.8131983   0.8780101  -3.3626853
H    3.8805975  -0.2628869  -3.0169211
O    0.0103576   1.6116389  -2.0195352
H    0.5448177   1.8131256  -2.7873937
H    0.3625559   2.1720090  -1.3283095
O   -0.3619206  -3.4736228   1.4149183
H    0.2919985  -3.9316232   0.8872095
H    0.1126725  -2.7362414   1.7981692
O    0.3448510  -3.7118576  -2.4170041
H    0.8191657  -3.7581705  -3.2469029
H    0.4143210  -2.7949701  -2.1517824
O   -2.6103160  -0.1129157   0.3636129
H   -2.7225905   0.2738404  -0.5045262
H   -1.8144257   0.2933610   0.7061756
O    0.7244793  -1.0611536  -1.7008623
H    0.3423928  -0.1878673  -1.6158201
H    1.4781101  -1.0517887  -1.1111129
O    2.7265227  -1.1180614   0.2039160
H    3.2710367  -1.8973983   0.0944183
H    2.2940319  -1.2442309   1.0482408
O    1.5166743  -4.8210425  -0.2812167
H    1.4198652  -5.7690790  -0.1934329
H    1.1011012  -4.6138838  -1.1180175
O   -2.4260501  -2.6087598   0.1486500
H   -2.4965434  -1.6387425   0.2279137
H   -2.4331981  -2.8895502  -0.7858505
H   -1.6376027  -2.9461338   0.6141768
64
   Energy =    -1205.1081681382  kJ/mol
O    0.9816728  -4.6815666   2.1463508
H    0.6341560  -5.1014150   1.3597055
H    1.1885468  -5.4076861   2.7344026
O    0.3210224   0.4593626   3.8416984
H    0.1354390   0.3730297   4.7765549
H   -0.5349423   0.3885155   3.4196126
O   -0.1729859  -3.4563783  -4.0913297
H   -0.9631823  -3.4224377  -3.5525450
H   -0.4350174  -3.9455702  -4.8709976
O   -4.1979888  -0.9376930   0.8447002
H   -4.9722945  -0.5772683   1.2764362
H   -3.4594127  -0.5483305   1.3124109
O   -2.7429370  -5.2973692  -0.6589803
H   -3.2837779  -6.0779977  -0.7771393
H   -3.1398366  -4.8404459   0.0823314
O   -1.8628469  -0.0634712   2.0498801
H   -1.4516635  -0.9270346   2.0176636
H   -1.4524815   0.4244479   1.3361669
O    2.8552570  -0.7939579  -2.3727193
H    2.1561457  -0.8120408  -3.0259939
H    2.4800400  -0.3167573  -1.6328930
O    0.0288113  -5.0746912  -0.3594374
H   -0.8767066  -5.3751183  -0.4344858
H   -0.0192709  -4.1296848  -0.5026234
O    0.5806483  -0.8149208  -4.1025354
H    0.7354247  -0.4402974  -4.9694569
H    0.3578607  -1.7299145  -4.2728392
O   -0.7428402   1.4757978  -0.0525694
H   -1.0287801   1.1223535  -0.8946898
H   -0.9122921   2.4154877  -0.1167581
O   -1.2615315  -0.1767560  -2.0848240
H   -0.7975189  -0.2128810  -2.9210288
H   -2.1799327  -0.3181318  -2.3137418
O   -3.9043828  -0.9915006  -1.9221408
H   -4.7266888  -0.7349357  -2.3390802
H   -4.0749086  -0.9086429  -0.9841073
O   -3.5096541  -3.7461513   1.3403858
H   -2.6590685  -3.4574028   1.6705065
H   -3.9721881  -2.9357769   1.1277665
O   -2.1504334  -3.1808053  -2.2943576
H   -2.8884391  -2.5715646  -2.2894022
H   -2.4804043  -3.9610339  -1.8491455
O    3.0269525  -3.0548535   1.1742077
H    2.8477727  -2.2348438   1.6339139
H    2.3928551  -3.6749652   1.5336979
O    1.5425364  -0.0612183  -0.0863384
H    1.9728732  -0.0994796   0.7675922
H    0.9196267   0.6611712  -0.0089548
O    1.7879687  -4.8345838  -2.5082228
H    1.1825887  -4.3866148  -3.0987228
H    1.2276566  -5.2078089  -1.8280724
O   -0.0117753  -2.3146421  -0.5897562
H   -0.6752406  -2.0000541  -1.2035146
H    0.5645426  -1.5629144  -0.4533215
O   -1.0135974  -2.6610634   1.8836077
H   -0.6395018  -2.6196905   1.0037259
H   -0.4089943  -3.2163351   2.3755220
O    2.4941162  -0.5222904   2.4447153
H    1.7552091  -0.2887448   3.0062525
H    3.2432348  -0.0717160   2.8341446
O    3.2809972  -3.0942412  -1.3897685
H    3.1389410  -2.2126224  -1.7831563
H    3.1533733  -3.0756044  -0.4225299
H    2.7110713  -3.7658366  -1.8096849
64
   Energy =    -1200.4975738817  kJ/mol
O    0.4930201   3.8985690  -0.8826763
H    1.1893617   4.0618085  -0.2468207
H   -0.2404169   3.5778028  -0.3582428
O   -1.5948338   0.2442231  -0.2628999
H   -1.6500597   1.1347757   0.0831021
H   -1.5658701  -0.3137050   0.5140998
O    2.1382271   3.5472495   3.8540154
H    1.2968430   3.1032391   3.7501945
H    1.9409941   4.3116629   4.3949614
O    3.6954951  -0.8377601  -0.7716463
H    4.4145238  -1.2989539  -0.3401959
H    3.2979905  -1.4943505  -1.3432497
O    2.4982426   3.6421491   0.9826016
H    3.4296584   3.6478938   0.7628678
H    2.4724672   3.8180929   1.9229370
O    1.5737723  -2.2529153  -1.9378523
H    1.2854624  -2.3823727  -1.0345421
H    1.3350608  -3.0648752  -2.3846063
O    1.2212952  -1.8034663   0.7249060
H    1.4925515  -0.8894619   0.6420369
H    0.3547058  -1.7608946   1.1287151
O    4.5444162   0.8290309   1.9984833
H    4.5497819   0.9824966   2.9430841
H    4.9532573  -0.0297403   1.8925950
O    0.0167251   0.0754178  -2.4871197
H   -0.5473233   0.0662185  -1.7140634
H    0.5456246  -0.7181864  -2.4076896
O   -0.4618810  -0.3865027   4.3862056
H   -0.9143095  -0.5241870   5.2181929
H    0.4451295  -0.6359480   4.5621606
O    3.7853836   1.4425697   4.5975940
H    4.2872328   1.6150994   5.3939810
H    3.2690365   2.2369259   4.4625566
O    3.8400510   1.6288183  -1.9712346
H    3.8823437   0.7456432  -1.6050865
H    4.2777059   2.1789736  -1.3218976
O   -1.2308315  -1.5336370   1.9994666
H   -1.0746591  -1.2092120   2.8861514
H   -1.8867419  -2.2220231   2.1078980
O    1.8610834   0.8665296   1.2757763
H    2.7658452   0.7374523   1.5596711
H    1.8840978   1.6722947   0.7599622
O    0.1216035   1.9633609   3.0382138
H    0.7299539   1.4608871   2.4966594
H   -0.2563001   1.3185775   3.6359550
O    5.3095958  -1.7595794   1.3918597
H    6.1187657  -2.2441613   1.5539579
H    4.6330957  -2.2645919   1.8425938
O    2.9931315  -2.6532485   2.5663168
H    2.8277638  -3.5675347   2.7956321
H    2.3439753  -2.4538099   1.8920233
O   -1.4236249   2.8325713   0.9230599
H   -1.0207619   2.6299108   1.7671460
H   -2.1946196   3.3545476   1.1443274
O    5.0671392   2.8820566   0.2813652
H    5.1397847   2.1677210   0.9140567
H    5.9475444   3.2547022   0.2380838
O    2.1243328  -0.9224956   4.6806936
H    2.6817669  -0.1446860   4.6692637
H    2.4866657  -1.4874087   3.9984625
O    1.4122603   2.1736714  -2.5202598
H    2.3461496   1.9789685  -2.3150107
H    0.8718887   1.3611580  -2.5177798
H    1.0477677   2.8437038  -1.9116653
64
   Energy =    -1195.3159269984  kJ/mol
O    1.0607894   1.2470983  -4.0728926
H    1.6881564   1.9694787  -4.0521928
H    1.4066820   0.6477774  -4.7339705
O    3.7821866  -1.3766026   0.8629964
H    3.1060143  -1.5685722   1.5124500
H    3.7100842  -2.0859779   0.2246868
O    3.4394374  -3.0258046  -1.4244257
H    3.9168725  -3.8323336  -1.6178629
H    3.7031265  -2.4191413  -2.1160029
O    2.6409177   3.3679851  -3.3497581
H    2.0952583   3.6802848  -2.6282486
H    2.8101397   4.1480590  -3.8776786
O    0.7519532  -2.4098005  -1.6653561
H    0.2847072  -2.5608472  -0.8439443
H    1.6047884  -2.8242751  -1.5359954
O   -1.6627978   2.0032700  -4.3284709
H   -0.7154578   1.9092762  -4.4262635
H   -1.7695190   2.7188886  -3.7020910
O   -1.9775414  -0.2216505  -2.9288262
H   -2.8661298  -0.5765550  -2.9462837
H   -2.0147995   0.5466339  -3.4982137
O    1.8193586  -0.9641482  -5.4121963
H    1.0624421  -1.4730491  -5.1224575
H    1.9146074  -1.1823405  -6.3391111
O    4.5966604   1.6374290  -2.5058199
H    5.4932670   1.9720091  -2.5038263
H    4.0682254   2.3691289  -2.8239757
O   -0.4006219  -2.6005929   0.7612335
H    0.2680266  -2.4543749   1.4300988
H   -1.0751204  -1.9483593   0.9496329
O   -0.2742737  -2.1267451  -4.2549053
H   -0.9179469  -1.4773786  -3.9723116
H    0.0228683  -2.5387686  -3.4438599
O    0.8405120   2.1047179   0.6088817
H    0.6331018   1.9153096   1.5237351
H    1.7069899   1.7211534   0.4749212
O   -1.5387064   1.2612365  -0.5746759
H   -0.6107063   1.3819028  -0.3744097
H   -1.5466244   0.6766222  -1.3323135
O   -2.0005660  -0.3185932   1.5755292
H   -2.9140272  -0.4004834   1.8489043
H   -2.0283857   0.2647207   0.8173589
O    1.5751733  -1.7274999   2.6447271
H    1.7309381  -2.1915966   3.4670427
H    1.1872263  -0.8937038   2.9095526
O    1.0099417   4.1346921  -1.3971211
H    0.0893444   4.1106861  -1.6574588
H    1.0374192   3.6571416  -0.5682412
O    3.5461386  -0.9768724  -3.1756546
H    3.1666859  -1.0213190  -4.0530891
H    4.0459413  -0.1607653  -3.1714427
O   -1.7315636   3.6477423  -1.9817170
H   -1.8810372   2.9171204  -1.3819666
H   -2.4035184   4.2889030  -1.7509774
O    0.1322167   0.6582702   3.0035157
H   -0.0505334   1.0289940   3.8666596
H   -0.7199203   0.3618421   2.6843853
O    3.0617219   0.8337197  -0.3497244
H    3.7663174   1.1329280  -0.9240682
H    3.4218301   0.0643759   0.0910516
O    1.1046099   0.0977923  -1.7647767
H    1.8961159   0.3560458  -1.2558473
H    1.1273601   0.4675400  -2.6675251
H    0.9945419  -0.8716375  -1.7814025
64
   Energy =    -1194.9142842107  kJ/mol
O    0.8520129  -1.3521043  -3.0026593
H    1.2877998  -2.0903335  -3.4280518
H    0.0537735  -1.2180579  -3.5132440
O   -1.4470115  -4.7329727   1.5637094
H   -2.2314903  -4.3498058   1.1717562
H   -1.2386403  -4.1550349   2.2974809
O   -3.4142374  -3.5071139  -0.1127390
H   -4.3489852  -3.7023156  -0.1759382
H   -3.0814442  -3.6369660  -1.0005669
O    2.2582501  -3.6036172  -3.6618536
H    2.7393649  -3.7214134  -4.4806965
H    2.9383326  -3.5250982  -2.9931430
O   -2.0558499  -1.1421572   0.1960066
H   -2.6768371  -1.8687670   0.1484212
H   -2.0336292  -0.9058473   1.1231070
O    0.3555812   1.7614915  -0.6580371
H    0.4316922   1.3117610   0.1832719
H    0.3612563   2.6919103  -0.4341177
O    0.6854593   0.3693712   1.6389214
H    1.2384858  -0.4087895   1.5719972
H   -0.0576150   0.0903790   2.1735756
O   -1.6877148  -0.9731980  -3.8446778
H   -1.8861995  -0.2614670  -3.2364886
H   -2.0622961  -0.6882362  -4.6779466
O    0.1993739  -5.2001529  -2.8447858
H    0.1727812  -6.0687900  -3.2455520
H    0.9748339  -4.7853914  -3.2222589
O   -1.7142190  -0.6125098   2.8716163
H   -2.2688708  -0.1007931   3.4601387
H   -1.5130989  -1.4085978   3.3631912
O   -2.0200802   0.7659134  -1.8777726
H   -2.2709802   0.2286658  -1.1265965
H   -1.2257946   1.2183942  -1.5945365
O    3.0164920  -4.3066132   0.6896894
H    3.3968542  -4.9552271   1.2816995
H    2.1477395  -4.6507056   0.4829991
O    4.1991881  -0.7499369  -0.5861248
H    3.6406791  -0.1597436  -1.0916846
H    5.0592393  -0.3302619  -0.5921313
O    2.6843997  -1.6515796   1.5895305
H    3.3155404  -1.1760336   1.0497447
H    2.7475309  -2.5582833   1.2899406
O   -0.7580427  -2.9859289   3.7743925
H    0.1670598  -2.7722368   3.8942769
H   -1.0048315  -3.4430048   4.5781513
O    4.0293296  -3.3025191  -1.7537999
H    4.1567087  -2.4001326  -1.4616965
H    3.8129031  -3.7846849  -0.9559735
O   -1.9193327  -3.3565254  -2.3287707
H   -1.3244095  -3.9892689  -2.7307077
H   -1.9836847  -2.6477285  -2.9685496
O    2.5590607   0.7280999  -2.0804972
H    2.0470534   0.1091485  -2.6006885
H    1.9068347   1.2180971  -1.5801420
O    1.8272538  -2.2305374   4.1180232
H    2.0683452  -1.6398407   4.8313279
H    2.2853242  -1.8826295   3.3531815
O    0.4960892  -4.5031360  -0.1961924
H    0.2968697  -4.9601464  -1.0130793
H   -0.2256173  -4.7322029   0.3890591
O    0.2455438  -1.9927520  -0.6009783
H    0.4382720  -1.7509710  -1.5264962
H   -0.6317044  -1.6667245  -0.3247044
H    0.3259923  -2.9552312  -0.4618831
64
   Energy =    -1193.3979685577  kJ/mol
O   -1.7734653  -1.6717458  -1.0037485
H   -2.2931323  -2.4753089  -1.0129013
H   -1.6382821  -1.4628907  -1.9278461
O    3.8484372  -4.3141856  -0.5973876
H    3.2512266  -4.9514436  -0.2061165
H    4.2883202  -3.9077836   0.1490651
O    1.6376457  -5.8623870   0.3016071
H    1.6269150  -6.8137508   0.4047719
H    1.0076554  -5.6897645  -0.3977963
O   -0.8024705  -0.7973178  -3.4074988
H   -1.3151194  -0.3984675  -4.1103223
H   -0.2736069  -0.0797339  -3.0593209
O    0.6624072  -3.8394240   1.9156471
H    1.3343789  -3.4930246   2.5024288
H    1.0417993  -4.6452482   1.5655610
O   -2.7605095   0.5910357   0.4128776
H   -2.5927508   0.2580296   1.2942488
H   -2.5962664  -0.1566704  -0.1614142
O   -1.4539235  -0.7547319   2.5630441
H   -1.4458234  -0.5703645   3.5020832
H   -0.6101629  -0.4314390   2.2477648
O   -2.7535544  -4.1201408  -0.4516646
H   -2.6494995  -4.0046336   0.4926245
H   -3.6091932  -4.5374683  -0.5494976
O    0.5997912  -3.1431503  -3.6982798
H    0.1239397  -2.3177399  -3.7883585
H    0.7893099  -3.4102161  -4.5975072
O    2.6745043  -2.7244215   3.3209628
H    2.6289331  -1.7757466   3.4383957
H    3.4913223  -2.8681189   2.8434581
O   -2.1192751  -3.5286703   2.0658977
H   -1.2360916  -3.8541274   2.2388597
H   -2.0615072  -2.5855875   2.2179141
O    2.5960970   0.0649744  -0.6158000
H    3.4313263   0.2385463  -0.1820766
H    2.7293442  -0.7674969  -1.0686663
O    0.8413043   0.5230075   1.5457754
H    1.3057843   0.1522925   0.7956554
H    0.4088384   1.3029585   1.1986429
O    4.7890314  -0.0743907   1.2489735
H    4.2695915   0.1516890   2.0202850
H    5.5453565   0.5105958   1.2891537
O    4.9613276  -2.8567026   1.6065709
H    5.8181488  -3.1356650   1.9288886
H    5.0686375  -1.9252123   1.4150984
O    0.5766000   1.1720839  -2.2920144
H    1.4108737   0.9490032  -1.8796145
H    0.0770447   1.6084499  -1.6021735
O   -0.1455055  -4.7165583  -1.3776460
H   -0.0587647  -4.3630492  -2.2627215
H   -1.0860137  -4.6955492  -1.2019923
O   -0.6976578   2.2247394  -0.0032173
H   -0.9351373   3.1515588   0.0182449
H   -1.5265230   1.7618160   0.1173461
O    2.8988366   0.1847541   3.2364521
H    2.9505917   0.7182105   4.0292932
H    2.1319234   0.5192027   2.7718667
O    2.3610374  -2.4445318  -1.6871364
H    1.9742525  -2.7533401  -2.5062128
H    2.9277694  -3.1618138  -1.4039887
O    0.5362875  -2.1438034   0.0350586
H   -0.3507986  -2.0418345  -0.3584718
H    0.5416468  -2.8361819   0.7226404
H    1.2097250  -2.3184403  -0.6491706
64
   Energy =    -1190.8885602394  kJ/mol
O   -1.9546161   0.7742315   0.4074262
H   -2.3195459   1.5992410   0.7268580
H   -2.7188433   0.2245807   0.2351122
O    3.1260877  -1.8253400   3.1196438
H    2.4470153  -2.2089112   3.6742473
H    3.8882811  -2.3894825   3.2487006
O    0.8571320  -2.3834926   4.4464927
H    0.7957830  -2.7326148   5.3354253
H    0.2026517  -2.8745631   3.9501495
O    0.5580830  -1.8153168  -1.2639996
H    0.8345097  -2.2858342  -2.0501630
H    0.3944145  -0.9215448  -1.5643917
O   -3.0819066  -1.8860004   4.3518742
H   -2.5943028  -1.1730583   4.7639511
H   -2.4123632  -2.4169560   3.9210041
O   -3.8998395   1.7986553   3.5948440
H   -3.3216851   1.4969786   4.2952581
H   -4.3190115   1.0020601   3.2699098
O    0.1220083   1.1872494   4.0239743
H    1.0525939   1.0302170   4.1827278
H    0.0945516   2.0308994   3.5730287
O   -3.8479390  -1.1584151   0.1894317
H   -4.5335999  -1.2694188  -0.4688985
H   -4.3180553  -1.1258587   1.0223675
O   -1.5311317  -2.8689609   0.3627027
H   -2.3307590  -2.3727403   0.1888850
H   -0.8992951  -2.5368157  -0.2747244
O   -2.0968808   0.5619655   5.4229664
H   -2.1509434   0.7243402   6.3645412
H   -1.2118880   0.8356740   5.1827108
O   -4.8068633  -0.7717317   2.6955723
H   -4.2365767  -1.2575556   3.2910550
H   -5.6936065  -1.0159758   2.9599256
O    1.6395997   1.8247934   0.5254037
H    1.7856464   0.9061084   0.7502134
H    2.4365427   2.2712514   0.8107253
O    0.0127539   3.2412075   2.2770490
H    0.4124958   2.7768725   1.5418955
H   -0.8981490   3.3694240   2.0131026
O    3.6759416   2.8390515   2.1783813
H    3.2946365   3.6469512   2.5215368
H    4.6015335   3.0459520   2.0506191
O    2.7762487   0.8845957   4.0769273
H    3.1905294   1.5147231   3.4877226
H    3.0693117   0.0306730   3.7594665
O    0.0374133   0.7740180  -1.6182246
H    0.7259621   1.3031971  -1.2160788
H   -0.7270861   0.9096884  -1.0587736
O   -1.1964396  -3.4939950   2.9651472
H   -1.3947671  -4.4301809   2.9565762
H   -1.2346578  -3.2322063   2.0454422
O   -2.6980842   3.0703689   1.6224536
H   -3.1769626   2.7278979   2.3769338
H   -3.2510953   3.7758711   1.2873469
O    2.1073418   4.8190954   3.1560258
H    1.2457597   4.5445204   2.8427589
H    2.1314947   5.7622930   2.9958817
O    1.6764744  -0.9612833   1.0179919
H    2.2998341  -1.4519614   1.5532572
H    1.5564508  -1.4992293   0.2356494
O   -0.5122891  -0.3953065   2.1774414
H    0.2976656  -0.7356832   1.7528206
H   -0.2995438   0.1964544   2.9235942
H   -1.0935965   0.0458786   1.5296582
64
   Energy =    -1190.6425202424  kJ/mol
O   -1.9244380   1.4793830   0.7975584
H   -2.6984031   0.9549444   0.5931241
H   -2.1520780   1.9380013   1.6060759
O    2.7286789  -2.5720419  -0.3248714
H    1.9039707  -3.0502228  -0.4088397
H    3.3269828  -3.0185917  -0.9236008
O    0.1141036  -3.5157436  -0.4078176
H   -0.1806212  -4.3370433  -0.8008256
H   -0.3930508  -2.8394723  -0.8564853
O   -0.6420001   2.8968134  -1.2874312
H    0.0109370   3.4046613  -0.8061673
H   -1.2329564   2.5644292  -0.6120479
O   -0.6488867  -2.4613798   2.0527454
H   -0.0663893  -2.7169399   2.7677538
H   -0.4023211  -3.0334575   1.3262582
O   -2.6831662   0.2067811   4.4339953
H   -1.7947984  -0.0579041   4.6718938
H   -3.1872995   0.1079865   5.2414237
O   -0.1284423  -0.2447146   4.8930530
H    0.3483216   0.4210368   4.3977526
H    0.3429056  -1.0586293   4.7163464
O   -3.6213103  -0.4910236   0.0731062
H   -3.6769386  -0.9868123   0.8897764
H   -4.5143686  -0.4942064  -0.2708242
O    0.2320003   0.7232056  -2.4544197
H    0.3905708   0.8469317  -3.3900470
H   -0.0667614   1.5786504  -2.1465125
O    1.2066937  -2.6223690   4.0325347
H    1.9772221  -2.3032647   3.5631631
H    1.5490974  -3.2821382   4.6352913
O   -3.3609095  -1.6966145   2.4168052
H   -3.2453576  -1.0608652   3.1227243
H   -2.5252972  -2.1610329   2.3729994
O    2.5745343   2.0569783   1.4045501
H    3.3651755   1.8234467   1.8905551
H    2.5002271   1.3830653   0.7291457
O    0.8584611   2.0542767   3.6340242
H    0.0253056   2.5050844   3.4980996
H    1.2764041   2.0577648   2.7731161
O    4.4573757   0.7854274   3.0621105
H    5.4072507   0.8669467   3.1454380
H    4.1172195   1.0630055   3.9124607
O    2.8396655  -1.4129106   2.3157061
H    3.1601200  -1.8709875   1.5389656
H    3.5386921  -0.7979055   2.5370245
O    1.0650619   4.1818141   0.5167702
H    1.8035362   3.6412485   0.7965842
H    1.4492946   5.0404717   0.3409194
O   -1.1650997  -1.2997558  -1.1124406
H   -0.8766624  -0.6177227  -1.7186468
H   -2.0750215  -1.0773618  -0.9163935
O   -2.0198423   2.5930418   3.2852255
H   -2.5062822   3.3735606   3.5498345
H   -2.3759684   1.8919812   3.8306973
O    3.0490781   1.5697813   5.2378830
H    3.2950646   2.1497561   5.9582794
H    2.2398866   1.9462092   4.8923943
O    1.8554229   0.0543269  -0.4033170
H    1.4485366   0.2450600  -1.2482523
H    2.2441575  -0.8130614  -0.5145564
O    0.0217673  -0.0565715   1.3926923
H    0.7069014  -0.0485739   0.6979167
H   -0.7465089   0.4890626   1.1392739
H   -0.2481199  -0.9678232   1.6139765
64
   Energy =    -1189.9586048496  kJ/mol
O   -2.8728722  -1.7643879  -2.9150508
H   -3.2320107  -1.3066578  -2.1552127
H   -3.5119444  -1.6122408  -3.6109598
O    0.3373406  -3.8942543   3.5295174
H    0.5604224  -2.9989603   3.7835538
H   -0.6188505  -3.9207388   3.5586469
O   -2.4509674  -4.2468376   2.9391885
H   -2.3893560  -4.8394140   2.1902503
H   -3.0673465  -4.6744349   3.5334010
O    0.3441003  -5.1673573  -2.7901210
H    0.5748970  -5.5896900  -3.6172964
H    0.8840854  -4.3776488  -2.7650629
O   -2.5852210  -1.8814610   1.5337212
H   -2.0675033  -1.2523385   2.0357417
H   -2.7697510  -2.5880918   2.1521650
O   -1.8115676   1.7353206  -0.6873020
H   -2.1115288   2.4624291  -1.2324512
H   -1.5275065   2.1480319   0.1280691
O   -0.8182758   2.6389686   1.8122812
H   -0.9571248   1.8179740   2.2840228
H   -1.2751711   3.2968546   2.3360024
O   -2.0872038  -4.2251307  -1.9237448
H   -2.4787827  -3.5335322  -2.4568572
H   -1.3768387  -4.5711334  -2.4636659
O    0.4356033  -6.4203872  -0.3458814
H    0.5085853  -6.1482948  -1.2604800
H    0.8444968  -7.2852343  -0.3194831
O   -0.8129701  -0.0419066   2.3267434
H   -0.3497548  -0.0906702   1.4907380
H   -0.1755048  -0.3463005   2.9723700
O   -3.6112360  -0.4428186  -0.7385178
H   -3.5429803  -0.9170584   0.0899078
H   -3.0482440   0.3225342  -0.6239475
O    2.3564901  -1.9616231  -0.0525035
H    2.0874698  -2.7367311   0.4401292
H    2.9053354  -1.4685090   0.5569705
O    0.4117493  -0.0193422  -0.1003355
H   -0.1142412   0.0748539  -0.8942576
H    0.9826771  -0.7665513  -0.2780184
O    1.9805799   1.8468320   1.1577706
H    1.3682788   2.4229805   1.6149265
H    1.4395047   1.3759427   0.5242469
O    1.1867561  -1.1619583   3.9149202
H    1.3680946  -0.8734175   4.8091862
H    1.9711512  -0.9223792   3.4217899
O    1.6196376  -2.8509459  -2.6755728
H    0.9903369  -2.1383738  -2.7854497
H    2.1347698  -2.6000590  -1.9090574
O   -2.1852546  -5.6996547   0.6261861
H   -1.3535251  -6.0950617   0.3659352
H   -2.5715561  -5.3919780  -0.1935440
O   -0.2803572  -0.7519082  -2.8148197
H   -1.1776805  -1.0430200  -2.9758045
H   -0.1132146  -0.1013623  -3.4965121
O    3.1546191  -0.3164482   2.1996205
H    2.8271627   0.5369747   1.9162604
H    4.0577431  -0.1496435   2.4686828
O    0.9772315  -4.0789044   0.9937821
H    0.8032099  -4.1366038   1.9330576
H    0.9820227  -4.9878487   0.6943683
O   -0.9292595  -2.8512245  -0.1267840
H   -1.5655200  -2.4823202   0.5145177
H   -0.2214899  -3.3501650   0.3230006
H   -1.3789855  -3.3998514  -0.7968143
64
   Energy =    -1188.6632167149  kJ/mol
O    0.9752954  -0.7326964   2.5101662
H    1.3874516  -0.0831078   3.0793879
H    1.5980848  -1.4588695   2.4845292
O    2.6261068   1.7821058  -2.9376406
H    1.8049386   1.8949504  -3.4159712
H    2.6611925   2.5298647  -2.3414218
O    2.7538596   3.5180432  -0.6875560
H    3.2011637   4.3609052  -0.6143857
H    3.1702399   2.9671254  -0.0250092
O    2.5860565  -2.7800800   1.6701927
H    1.9726901  -3.1077090   1.0127035
H    2.8381485  -3.5557764   2.1707884
O    0.2422597   2.7192317   0.0873480
H    1.0035366   3.1882755  -0.2536896
H   -0.3722549   2.6939593  -0.6458534
O   -2.7347181   1.5691720   2.3557751
H   -3.0112807   1.9374328   1.5168780
H   -3.4842783   1.7032486   2.9354597
O   -3.3693626   2.6998567  -0.0793999
H   -4.2577704   2.8309052  -0.4101702
H   -2.8592085   2.4567480  -0.8517290
O    1.8784765   1.5680623   3.5970070
H    2.1680460   1.8162050   4.4747461
H    1.0975936   2.0993787   3.4428122
O    4.3686934  -0.9973933   0.5509108
H    5.2771566  -1.2976943   0.5317990
H    3.8859802  -1.7187101   0.9540750
O   -1.4195421   1.9482184  -1.9036411
H   -1.1105830   2.2584275  -2.7546204
H   -1.3207070   0.9972161  -1.9445977
O   -0.2762014   2.9205252   2.8519839
H   -0.1596798   3.1030363   1.9198017
H   -1.1285802   2.4889638   2.9072682
O    1.1182860  -2.2891796  -2.6380060
H    1.2833157  -2.6081085  -3.5250803
H    1.8526404  -1.7041108  -2.4528859
O   -1.7934883  -2.4157115  -0.0740372
H   -2.4975401  -3.0626098  -0.0329895
H   -1.8782312  -1.9169787   0.7383269
O   -1.2384954  -0.7983680  -2.2795816
H   -1.6764508  -1.2827561  -1.5799999
H   -0.3966177  -1.2405920  -2.3869650
O    0.0688840   2.1382877  -4.2700842
H    0.0991858   2.7788760  -4.9804219
H   -0.2950468   1.3502278  -4.6730324
O    0.8041091  -3.5445216  -0.1250249
H    1.0009386  -3.3217581  -1.0346874
H   -0.0917803  -3.2359154   0.0091228
O    3.3024218   1.6141105   1.1527389
H    3.8125073   0.8046027   1.1337338
H    2.9817684   1.6745938   2.0523913
O   -1.8587140  -1.1150282   2.2500340
H   -2.2109667  -0.2253539   2.2658159
H   -0.9575515  -1.0217912   2.5583588
O   -1.1399291  -0.2204798  -4.9516299
H   -1.5019469  -0.5413631  -4.1259009
H   -1.8504229  -0.3292335  -5.5834704
O    2.6039989  -0.4094540  -1.4765576
H    2.7591379   0.3740215  -2.0037665
H    3.4178952  -0.5357842  -0.9892541
O    0.7428500   0.2291761   0.1614732
H    0.8743884  -0.1231571   1.0618867
H    0.6054856   1.1951599   0.1753305
H    1.4822738  -0.0153645  -0.4264367
64
   Energy =    -1188.3570852933  kJ/mol
O   -1.9381969   1.4516976   0.8160256
H   -2.7207262   0.9240044   0.6577883
H   -2.1195253   1.9096956   1.6365189
O    2.7618020  -2.5258111  -0.2880493
H    1.9476667  -3.0176162  -0.3937035
H    3.3933966  -2.9857388  -0.8406848
O    0.1775070  -3.5209700  -0.4486153
H   -0.3460645  -2.8420811  -0.8738610
H   -0.1050067  -4.3363047  -0.8624590
O   -0.6824911   2.9011953  -1.2580192
H   -1.2809356   2.5493835  -0.5992751
H   -0.0401797   3.4020463  -0.7555895
O   -0.5434864  -2.4645818   2.0292426
H   -0.3110140  -3.0635493   1.3199854
H    0.0307002  -2.7150617   2.7527209
O   -2.9325619   0.4936065   4.6105074
H   -2.6784718   1.3567980   4.2846393
H   -3.6288986   0.6711624   5.2425203
O   -0.4068965  -0.5599350   4.2567430
H    0.0801354  -1.2714854   4.6718902
H   -1.1605368  -0.4189304   4.8294516
O   -3.6003621  -0.5628875   0.1667388
H   -3.6081529  -1.0192182   1.0079004
H   -4.5030216  -0.6205487  -0.1458829
O    0.1960110   0.7476437  -2.4713032
H    0.3259546   0.8832362  -3.4096957
H   -0.1022741   1.5965081  -2.1452565
O    1.2842404  -2.7432969   4.0915668
H    1.6619701  -3.4786156   4.5737264
H    2.0285705  -2.3431689   3.6424326
O   -3.2011480  -1.5784924   2.5785830
H   -3.1448801  -0.9055297   3.2566732
H   -2.3285113  -1.9707736   2.5568585
O    2.5138307   2.0285983   1.4494462
H    3.3282349   1.8247192   1.9088268
H    2.4734208   1.3900007   0.7378204
O    0.7762836   1.8358708   3.6681156
H    0.4952711   0.9320255   3.8093495
H    1.2498494   1.8127863   2.8368192
O    4.4797221   0.8443129   3.0676519
H    4.1545426   1.1370883   3.9187642
H    5.4311471   0.9230725   3.1342762
O    2.8438194  -1.3755646   2.3869798
H    3.1291073  -1.8107141   1.5837943
H    3.5458865  -0.7567277   2.5869648
O    0.9844035   4.1741635   0.6020739
H    1.6971950   3.6057764   0.8931335
H    1.4105303   5.0048538   0.3917862
O   -1.1532562  -1.3096670  -1.1118560
H   -0.9016435  -0.6164370  -1.7217532
H   -2.0580089  -1.1052622  -0.8762876
O   -1.7767209   2.6707796   3.2808021
H   -1.9068209   3.6164843   3.3483877
H   -0.8379736   2.5471833   3.4198297
O    3.0755459   1.6692381   5.2274441
H    3.2611242   2.4082552   5.8064654
H    2.2290957   1.8796490   4.8336161
O    1.8771676   0.0786987  -0.4650776
H    1.4599490   0.2652181  -1.3059049
H    2.2692967  -0.7868677  -0.5785709
O    0.0647419  -0.0465372   1.3452395
H   -0.7295729   0.4641486   1.0993745
H   -0.1677123  -0.9540914   1.6181792
H    0.7211242  -0.0506258   0.6232068
64
   Energy =    -1188.3519562315  kJ/mol
O   -1.6037973   0.9987948  -0.1701558
H   -2.4413015   0.5514311  -0.2897536
H   -1.4535321   1.4524242  -0.9993072
O    2.3272692  -3.6402525  -1.4025941
H    1.5209433  -4.1192313  -1.2121494
H    2.7250521  -3.4896349  -0.5453109
O   -0.3418880  -4.5029139  -0.8046249
H   -0.7193366  -5.3568548  -1.0147885
H   -0.8805809  -3.8769146  -1.2881392
O   -0.6468713   2.0355855  -2.5625792
H    0.2098178   2.3707307  -2.2987370
H   -1.0520984   2.7605678  -3.0380188
O   -0.5497077  -2.8837187   1.3845681
H    0.0969583  -2.8785495   2.0900095
H   -0.3458174  -3.6695895   0.8779251
O   -1.3797147  -0.4741992   3.9763663
H   -1.6347394  -0.3908213   4.8949858
H   -0.5893101  -1.0134328   3.9947771
O    0.9431713  -1.8479563   3.3376047
H    1.6622735  -2.2559763   3.8195414
H    1.3546878  -1.1330940   2.8523445
O   -3.5998748  -0.8274758  -0.2964346
H   -3.5392041  -1.1815242   0.5905942
H   -4.5396353  -0.7545588  -0.4619177
O   -0.3918279  -0.4917682  -3.6869456
H   -0.4196502  -0.5158051  -4.6432402
H   -0.4960456   0.4337811  -3.4670629
O    3.6423371  -2.4579621   3.8481230
H    4.1699465  -2.9913615   4.4422313
H    4.0427846  -1.5895814   3.8856474
O   -3.0611026  -1.8641051   2.0843818
H   -2.7304686  -1.2895514   2.7746139
H   -2.3309150  -2.4517402   1.8910884
O    2.9296953   0.7222216  -0.4237612
H    3.8521054   0.5731239  -0.2169257
H    2.7021203   0.0159624  -1.0281276
O    2.0120277   0.4262358   2.2327385
H    2.2171145   0.4018376   1.2982892
H    1.2533092   1.0059705   2.2968113
O    5.2561261  -0.3269658   0.7727955
H    6.1910630  -0.3437632   0.5691730
H    5.2154772  -0.0643853   1.6921705
O    3.3101616  -2.4767603   0.9502520
H    3.4232425  -2.7341808   1.8650190
H    4.0530766  -1.9012581   0.7693493
O    1.7737215   2.8726565  -1.7353762
H    2.2858005   2.2123535  -1.2688719
H    1.8438339   3.6579845  -1.1929782
O   -1.6147337  -2.2786922  -1.7664920
H   -1.3964971  -1.7236018  -2.5148894
H   -2.4076299  -1.8872282  -1.4005376
O   -0.3893428   1.7155066   2.4114337
H   -0.8458849   1.1213976   3.0067950
H   -0.9012483   1.6856417   1.6034039
O    4.3907084   0.1996327   3.3726921
H    4.7088019   0.8563889   3.9918359
H    3.5250784   0.5142672   3.1128054
O    1.6303241  -1.1687301  -1.9113194
H    1.8864900  -2.0906115  -1.8922162
H    1.1198238  -1.0781748  -2.7157076
O    0.1862726  -0.7869164   0.1294432
H   -0.5322468  -0.1446860  -0.0237089
H   -0.1526028  -1.6087220   0.5319162
H    0.6780402  -0.9714945  -0.6929200
64
   Energy =    -1187.6046693112  kJ/mol
O   -0.8121484  -0.5721439  -2.6759733
H    0.0770418  -0.3442494  -2.9466321
H   -1.3712968  -0.2204887  -3.3684637
O   -4.3745286   1.6194555   2.1322430
H   -4.0261021   0.7655436   1.8767342
H   -4.6933851   2.0026869   1.3153491
O   -4.9125354   2.5128192  -0.5237259
H   -5.7127754   2.9517407  -0.8115019
H   -4.8733508   1.7152738  -1.0512076
O   -1.3139787  -2.9678843  -1.5409664
H   -1.1037653  -2.2692154  -2.1602591
H   -0.9992247  -3.7664070  -1.9642188
O   -2.2428145   3.0624177  -0.9449227
H   -3.1670055   3.1511204  -0.7128580
H   -1.7764007   3.5408375  -0.2597775
O    1.2528626   2.8204990  -3.8823582
H    1.3051113   3.1707014  -2.9932690
H    1.7788336   3.4223847  -4.4086084
O    0.7517324   3.1528173  -1.3094658
H    0.8749430   3.8314229  -0.6460167
H    0.9796956   2.3372382  -0.8636914
O   -2.6590504   0.6463426  -4.2054443
H   -2.9353583   0.5457953  -5.1161558
H   -2.3661822   1.5552538  -4.1425155
O   -3.9134610  -2.4082782  -0.7974251
H   -4.5303918  -3.1366348  -0.7285456
H   -3.1042729  -2.8084592  -1.1151059
O   -0.8799113   4.0195892   1.2086822
H   -0.1156842   3.4754175   1.3975880
H   -1.4620817   3.8833606   1.9559243
O   -1.6600046   3.0258184  -3.7168252
H   -0.7155855   3.0391528  -3.8709224
H   -1.7535418   3.2158065  -2.7835479
O   -0.9735975  -1.3546170   2.7516781
H   -0.9594748  -1.9546294   3.4970888
H   -0.7259764  -0.5072112   3.1210538
O    1.6863694   0.6848865  -0.3726891
H    2.1436777   0.4492073  -1.1796437
H    1.2068536  -0.1065680  -0.1287309
O    1.4851984   2.3870210   1.7474016
H    2.2620416   2.7322361   2.1869381
H    1.8274833   1.7510402   1.1195315
O   -2.3813503   2.9611375   3.3109930
H   -3.1454120   2.5283561   2.9305178
H   -2.7185476   3.4012704   4.0910137
O    0.5138284  -1.6794393   0.3787850
H    0.0993422  -1.6599750   1.2411501
H   -0.0656490  -2.2239611  -0.1537122
O   -4.0999494   0.2742238  -1.8218190
H   -4.2547293  -0.6581244  -1.6714152
H   -3.8037375   0.3247582  -2.7304201
O    1.7743370   0.2006197  -3.2636381
H    1.7274003   1.0824474  -3.6324578
H    2.3366557  -0.2828412  -3.8685468
O   -0.3183202   1.0666711   3.5810794
H   -1.0497136   1.6838303   3.5865010
H    0.3362941   1.4753641   3.0151277
O   -2.9582667  -0.6177033   1.0838417
H   -3.3694998  -1.3429824   0.6140452
H   -2.3879562  -1.0402636   1.7257451
O   -1.4395128   0.7169691  -0.4948067
H   -1.7989555   1.6016657  -0.6955517
H   -2.0538463   0.2027576   0.0622987
H   -1.2117662   0.2332504  -1.3110991
64
   Energy =    -1184.8732291017  kJ/mol
O    0.6969605  -1.3542262  -2.3440002
H    0.1851081  -1.5924212  -3.1167366
H    0.4202507  -1.9765776  -1.6717193
O   -2.7030208   3.3398279  -0.3047217
H   -2.9582881   3.2665504  -1.2241348
H   -1.9967923   3.9856512  -0.3025258
O   -3.2103151   2.5205093  -2.9952929
H   -3.2187098   1.5654968  -2.9342034
H   -3.9662135   2.7325840  -3.5425527
O   -0.0019471  -2.6586740  -0.0229093
H    0.6037273  -2.2620582   0.6029546
H    0.0915680  -3.6008013   0.1167417
O   -0.5215459   2.6402156  -3.5041705
H   -1.4736138   2.7294869  -3.4661122
H   -0.1910442   3.5234939  -3.3415689
O    3.1134557   1.3746901  -4.3158537
H    3.8305893   1.4889034  -4.9391722
H    3.0754424   2.2037257  -3.8392969
O    3.0504016   3.6421083  -2.8349390
H    3.3158819   3.5176219  -1.9239644
H    2.2668915   4.1892446  -2.7838978
O   -0.7885879  -1.2998008  -4.5933126
H   -0.3018269  -0.5909538  -5.0133730
H   -0.9509443  -1.9287291  -5.2961219
O   -2.4717670  -1.4444632  -0.1917631
H   -1.6898403  -1.9689026  -0.0202834
H   -3.1770301  -1.9119621   0.2553387
O    0.5384736   5.0568575  -2.7180970
H    0.4915956   5.9001152  -3.1681750
H    0.2378226   5.2425338  -1.8287239
O    0.5457139   0.8420617  -5.4039132
H    0.1173899   1.5843597  -4.9780218
H    1.4653688   0.9178528  -5.1502563
O    0.8856023   1.1786239   1.6693734
H    1.1152115   2.0797915   1.8952670
H   -0.0315010   1.2250396   1.3998954
O    3.2228322   0.6801510   0.1871713
H    3.2526048   0.2811625  -0.6821808
H    2.2894050   0.7741845   0.3761758
O    3.6910891   3.2567634  -0.0770052
H    3.6731331   2.3059817   0.0304336
H    4.5914065   3.5048927   0.1320684
O   -0.3907976   5.1211523  -0.1243850
H    0.2841357   4.7574025   0.4483299
H   -0.6498093   5.9391501   0.2994591
O    1.7142729  -1.5103429   1.6687556
H    2.5830834  -1.3386068   1.3060902
H    1.4092207  -0.6566541   1.9753660
O   -2.4862917  -0.0488131  -2.7118041
H   -2.0926967  -0.5553675  -3.4219709
H   -2.6028343  -0.6805482  -2.0024525
O    3.3851493  -0.5069759  -2.2317270
H    2.5854124  -1.0051555  -2.3993252
H    3.4398225   0.1112465  -2.9601934
O    1.5789917   4.0017788   1.4749207
H    2.3791880   3.8429759   0.9746020
H    1.8676231   4.5057891   2.2355236
O   -1.4818741   1.0795154   0.3072993
H   -2.0712619   1.8202904   0.1668510
H   -2.0487040   0.3098184   0.2612376
O    0.1761007   1.0409663  -1.6125976
H   -0.4851591   1.0498200  -0.8950722
H    0.3447477   0.1331112  -1.9281016
H   -0.0886616   1.6276999  -2.3459667
64
   Energy =    -1184.8229871319  kJ/mol
O   -1.0784053   3.8215832   1.7324346
H   -1.2079459   4.4743411   1.0447009
H   -0.6182451   4.2927064   2.4268025
O    4.0133870   1.2298578  -0.7292754
H    3.5498110   1.5965594  -1.4819231
H    3.8231289   0.2925900  -0.7636583
O    2.3042380   2.6405108  -2.5067833
H    2.1573301   3.4276547  -1.9826899
H    2.5402038   2.9700548  -3.3737159
O    0.6884794   4.4393804   3.7732061
H    0.5255834   4.9408411   4.5718633
H    0.6759443   3.5254968   4.0569505
O    0.0587051   1.3669859  -1.5611045
H    0.8083723   1.6851627  -2.0637116
H    0.1960322   0.4220184  -1.4976291
O   -2.8504822   0.8908327   0.6386678
H   -2.8155418   1.6933234   0.1184379
H   -2.6853149   0.1893248   0.0090189
O   -2.2210838  -0.9429435  -1.4295229
H   -1.3616262  -1.3567846  -1.3525855
H   -2.8140015  -1.6606740  -1.6512500
O   -1.2696250   5.0895648  -0.7351277
H   -1.7141898   5.8807601  -1.0388108
H   -1.7185826   4.3742870  -1.1853120
O    2.6802654   4.8883671   1.9349014
H    2.0740493   4.8550882   2.6746620
H    3.3375504   5.5346046   2.1922042
O    0.4526018  -1.1827248  -0.7901711
H    1.3436777  -1.4967161  -0.9426325
H    0.3650252  -1.1625909   0.1626019
O   -2.3104923   2.6996074  -1.6155968
H   -2.9785213   2.5273861  -2.2788677
H   -1.5876163   2.1163330  -1.8460149
O    2.3995254   0.0856804   3.1272075
H    2.7875676   0.7907630   2.6093919
H    3.0287396  -0.6326216   3.0640960
O    0.3065035  -1.2370232   1.9365956
H   -0.4969369  -0.8548166   2.2890909
H    1.0090385  -0.7045487   2.3091095
O    1.4720807  -3.6807685   2.2912683
H    0.8451808  -2.9576878   2.2897976
H    1.1823932  -4.2480288   3.0055149
O    3.2989165  -1.5418247  -0.6131030
H    3.8041696  -2.1381755  -1.1653134
H    3.4876750  -1.8250769   0.2813185
O    0.4317069   1.8406591   4.3138293
H    1.1350995   1.2029911   4.1935396
H   -0.3252250   1.4477031   3.8796740
O    1.4962327   4.4339658  -0.6661409
H    1.8680579   4.7852224   0.1426954
H    0.6276761   4.8316773  -0.7234675
O   -1.6455068   0.3934725   2.9910913
H   -2.3693014   0.1369447   3.5622009
H   -2.0698270   0.7185191   2.1972725
O    3.7194455  -2.2378404   2.0542016
H    3.0451817  -2.8915811   2.2381653
H    4.5388660  -2.6588001   2.3134199
O    2.8851884   2.1821758   1.4551834
H    3.3842972   1.9497889   0.6724075
H    3.1011452   3.1009593   1.6134574
O    0.4126752   1.9435325   0.8996878
H    1.3556465   2.0938388   1.1006819
H   -0.1384216   2.6876238   1.2075936
H    0.2759776   1.7707339  -0.0509120
64
   Energy =    -1184.5197115911  kJ/mol
O   -1.3032020   1.8900792   1.2491232
H   -1.1168928   2.7318234   1.6645828
H   -2.0642129   1.5527060   1.7212387
O    3.4261059  -2.3635240   0.2162949
H    4.0357068  -2.8315578  -0.3539528
H    3.1395153  -3.0197441   0.8511904
O    2.4824930  -3.8458696   2.2031317
H    1.5263120  -3.8608327   2.2398093
H    2.7447955  -3.3544505   2.9813064
O   -1.1265565  -1.1176416  -1.4870903
H   -1.2070459  -0.1801500  -1.6616820
H   -1.5199032  -1.5386481  -2.2512129
O    0.5233582  -1.1716793   3.7787015
H    0.1980816  -2.0397945   3.5411674
H    1.4182654  -1.3252202   4.0810549
O    0.2686281   2.7788922   4.7380066
H    0.4497751   3.1751909   5.5900537
H    1.0994638   2.3826513   4.4761736
O    2.5045218   1.8375970   3.6157156
H    2.7354999   0.9203258   3.4704095
H    2.4083622   2.2029966   2.7364615
O   -3.0583481   0.3829009   2.6504713
H   -2.6369557   0.4147322   3.5091135
H   -3.9930350   0.4652317   2.8387091
O   -1.5543796  -1.5875517   1.2350259
H   -2.2601544  -1.0578708   1.6053924
H   -1.6372967  -1.4699861   0.2888999
O    3.2101485  -1.7920330   4.1233794
H    3.7227510  -1.2484258   3.5253984
H    3.7659495  -1.8880876   4.8964965
O   -1.5001428   0.5226665   4.8081345
H   -1.0142605   1.3453343   4.8627920
H   -0.8260815  -0.1469611   4.6937166
O    1.7199068   1.8750627  -1.1353058
H    2.5200014   2.1373161  -1.5901938
H    1.7950763   0.9252152  -1.0459162
O    2.2400041   3.1755562   1.2206326
H    1.9366731   2.7304598   0.4296011
H    1.5264098   3.7706765   1.4496876
O    4.3945959   2.0510829  -1.7888125
H    4.9339977   2.5725771  -2.3829006
H    4.7667718   2.2131069  -0.9221611
O    3.9008641  -0.2512280   2.0288749
H    4.3816046   0.5178787   1.7235641
H    3.9124704  -0.8525421   1.2844705
O   -1.0788865   1.5420216  -1.5856645
H   -0.1720237   1.8252180  -1.7007770
H   -1.3065508   1.8206920  -0.6988934
O   -0.3391695  -3.5078080   2.6456029
H   -0.9161925  -3.0482354   2.0359402
H   -0.8771062  -4.2172246   2.9966064
O   -0.2435407   4.1427727   2.4148770
H   -0.6483564   5.0076542   2.4777690
H   -0.1080208   3.8746381   3.3234965
O    4.8497782   2.3037966   1.0259455
H    4.0923752   2.8558766   1.2193351
H    5.5838941   2.7457359   1.4521083
O    1.3768216  -0.7976552  -0.5018343
H    2.0238519  -1.4961106  -0.4050715
H    0.6428883  -1.2116457  -0.9554916
O    0.6725812   0.3219945   1.6737912
H    0.5424389  -0.2857142   2.4260802
H    0.9077740  -0.1647588   0.8614235
H   -0.1110030   0.8865942   1.5344766
64
   Energy =    -1184.0088514362  kJ/mol
O    0.9650590   1.7801848   2.9694472
H    1.1314649   2.6574590   3.3137585
H    1.8330280   1.3850232   2.8898957
O    0.8707978   3.4751020  -3.0541481
H    1.1442550   3.5746192  -3.9658326
H    0.0487442   2.9874738  -3.1020852
O    0.6033329   5.4928052  -1.1940757
H    0.5622007   6.3803987  -1.5495151
H    0.7241060   4.9327374  -1.9606193
O    3.3996899   0.6122482   2.2349040
H    3.7958060   1.2170150   1.6078471
H    4.1323458   0.3071864   2.7696974
O   -1.3252588   4.1509554   0.2780143
H   -0.7873831   4.7430301  -0.2473317
H   -2.0757883   3.9493957  -0.2804930
O   -2.3793540   1.6528295   3.1873285
H   -1.7704644   0.9145345   3.1823177
H   -2.9711931   1.4707876   3.9170124
O   -3.6755607   1.3093004   0.6292304
H   -3.1299008   0.5648960   0.3763101
H   -3.3632569   1.5504567   1.5011026
O    1.1146219   4.4888420   3.5022443
H    1.3957025   4.9924662   4.2659247
H    0.1638204   4.5955344   3.4811605
O    3.9775320   2.5022331   0.3007043
H    3.5142005   3.2906759   0.5827208
H    4.8440094   2.8135610   0.0396619
O   -3.3023010   3.1006868  -1.2273578
H   -3.5934472   2.4625837  -0.5762744
H   -4.1106543   3.4917789  -1.5582099
O   -1.4917975   4.3672170   3.1017957
H   -1.7593597   3.4619656   3.2592177
H   -1.6119739   4.4927362   2.1607039
O    0.4895857  -0.8549088  -1.1111689
H    0.9721071  -0.0548806  -1.3184832
H    0.0986963  -1.1217114  -1.9429580
O   -1.9954248  -0.8504879   0.2010977
H   -1.8175192  -1.0591384   1.1179760
H   -1.1323757  -0.6914173  -0.1806013
O   -3.3212861  -1.7988653  -1.9941149
H   -3.6868327  -2.6828286  -2.0230228
H   -3.0021386  -1.7004092  -1.0972857
O   -1.1478523   1.9046114  -2.5405792
H   -2.0132564   2.2088644  -2.2678941
H   -1.3040613   1.0348461  -2.9079460
O    1.3139258  -1.2381494   1.6093735
H    2.1195268  -0.7247093   1.6662720
H    1.1714844  -1.3578449   0.6706324
O    2.1138430   4.2737658   0.9201479
H    1.8240507   4.5650413   1.7844570
H    1.7242603   4.9018342   0.3121950
O   -1.0672498  -0.8319761   2.8484958
H   -0.1514574  -0.8687265   2.5731324
H   -1.1499816  -1.5279610   3.5001182
O   -1.2262164  -0.8039280  -3.3779794
H   -1.1667402  -1.0890960  -4.2895675
H   -2.0091252  -1.2391002  -3.0410366
O    1.8064243   1.6257140  -1.1922714
H    2.6658650   1.8635344  -0.8449180
H    1.6478660   2.2573782  -1.8934924
O   -0.0002251   1.9780536   0.6335136
H    0.6844523   1.8679321  -0.0529817
H    0.3854906   1.9360860   1.5288614
H   -0.5037957   2.8035893   0.5027726
64
   Energy =    -1183.5065312649  kJ/mol
O    0.6059455  -2.1535031  -2.4156781
H   -0.2540831  -2.2713415  -2.8185630
H    1.0316594  -3.0059163  -2.5051797
O   -0.8069113  -3.0243623   3.5301479
H   -0.4793543  -2.1862566   3.8559338
H   -1.6570149  -2.8157209   3.1433095
O   -3.0840391  -2.6480251   1.8254942
H   -2.8884198  -3.1842082   1.0573198
H   -3.9951686  -2.8524221   2.0350561
O    2.0440866  -4.5171879  -2.1423900
H    2.3687650  -5.0259368  -2.8850943
H    2.8339006  -4.2311414  -1.6838898
O   -1.8910533  -0.4348442   0.6811132
H   -2.4793084  -1.0548302   1.1117228
H   -1.6400356   0.1774873   1.3724102
O    0.1262382   2.0226441  -1.9168211
H   -0.0033626   2.8808503  -2.3199800
H    0.3907192   2.2172987  -1.0179270
O    1.1290110   2.0500714   0.7008464
H    1.6661939   2.7446422   1.0814474
H    1.7356941   1.3214264   0.5709872
O   -2.0366266  -2.1592357  -2.9291404
H   -2.5599020  -2.2912445  -3.7194617
H   -2.1858608  -1.2439982  -2.6926650
O    0.1704423  -5.5101820  -0.3704307
H    0.1365085  -6.4628020  -0.2854902
H    0.8632216  -5.3509511  -1.0111753
O   -0.8527155   1.1812849   2.4844120
H   -0.3927606   0.6667690   3.1474098
H   -0.1556909   1.5734116   1.9588222
O   -2.2173195   0.3127710  -1.9811073
H   -2.3187819   0.2063155  -1.0354732
H   -1.4704813   0.9033889  -2.0773071
O    3.1836985  -2.2892513   1.4056215
H    3.4477732  -1.8866220   2.2326678
H    2.4311713  -2.8346794   1.6337931
O    2.9938523   0.1673486   0.0860232
H    2.8510312   0.1100978  -0.8585274
H    2.9044164  -0.7332081   0.3972308
O    3.9421431   1.6127661   2.1170915
H    4.7826714   2.0672186   2.1703494
H    3.9495968   1.1945867   1.2563234
O    0.5180874  -0.5628584   4.2945379
H    1.4603409  -0.5639417   4.1271804
H    0.4379236  -0.3083556   5.2135882
O    4.2162848  -3.6712214  -0.7744131
H    4.9055188  -3.1654540  -1.2045375
H    4.0474948  -3.2010279   0.0418463
O   -1.9821750  -3.6035925  -0.4581966
H   -2.1575101  -3.2596469  -1.3338737
H   -1.4075378  -4.3544649  -0.6059600
O    2.2431844   0.1773416  -2.5193757
H    1.6022083   0.8879276  -2.5111096
H    1.7299430  -0.6064956  -2.7143984
O    3.2922467  -0.5623318   3.6861166
H    3.5584491   0.2515867   3.2588880
H    3.8928679  -0.6526955   4.4256703
O    0.7996062  -3.6026408   1.5422986
H    0.2068880  -3.5537632   2.2920635
H    0.5577946  -4.4149403   1.0978350
O    0.2645081  -1.6089408   0.0691121
H   -0.5965085  -1.1976552   0.2732692
H    0.4209027  -2.3973206   0.6224506
H    0.3396028  -1.8215873  -0.8802708
64
   Energy =    -1183.3533758174  kJ/mol
O   -3.5839482   0.5886386   2.0853617
H   -3.5643744   0.9500249   2.9712894
H   -4.2450434  -0.1023138   2.1226340
O    1.2838102  -1.8957568  -1.2656299
H    0.9154229  -2.7139037  -0.9327970
H    1.6861219  -2.1357362  -2.1001395
O   -0.0370143  -4.0479349  -0.1048728
H    0.3518860  -4.9210983  -0.0580375
H   -0.8276676  -4.1653377  -0.6311191
O   -3.1125369   0.3730027  -1.8615324
H   -3.4807918   0.5417508  -2.7285754
H   -3.2548643   1.1864665  -1.3779305
O   -0.7682829  -2.8203572   2.2913847
H   -0.6037513  -3.3471123   1.5095218
H    0.0935664  -2.7110280   2.6927749
O   -2.2799662  -0.7241718   5.5554183
H   -2.3060551  -0.9662571   6.4809264
H   -1.3479280  -0.6377892   5.3561844
O    0.1809391  -0.1958852   4.8063846
H    0.7547979  -0.8130567   4.3529127
H    0.1010248   0.5439793   4.2046658
O   -4.9490229  -1.7623636   2.0511717
H   -4.4365797  -2.2200809   2.7173160
H   -5.8524557  -2.0311276   2.2167811
O   -3.2670944  -1.8664712  -0.2009313
H   -4.0036099  -1.9073879   0.4087588
H   -3.4716898  -1.1287638  -0.7751959
O    1.6880045  -1.9660949   3.1860414
H    2.4973691  -2.3532594   3.5190338
H    1.9705326  -1.3998506   2.4681303
O   -3.2117616  -2.7672760   3.7993022
H   -2.3997487  -3.0124124   3.3561381
H   -2.9434346  -2.1198241   4.4509600
O   -0.4026761   2.4648548   0.5797669
H    0.4505307   2.8969092   0.6146725
H   -0.2610550   1.6986093   0.0241927
O   -0.4430341   2.1268941   3.3786176
H   -1.3241496   2.2532498   3.7300730
H   -0.5588272   2.1440691   2.4288028
O    2.4264674   2.4448700   0.9739093
H    3.1849099   2.8472496   0.5511720
H    2.4959166   2.7074004   1.8915725
O    1.8737328  -0.3540575   1.0653047
H    2.0088976  -0.7335901   0.1972397
H    2.2025514   0.5414761   0.9894818
O   -3.2296193   2.3864459  -0.1220504
H   -2.3527666   2.7232021   0.0611865
H   -3.4867443   1.9363654   0.6824156
O   -2.2494347  -3.9620501  -1.5519263
H   -2.8660979  -4.6680512  -1.7446442
H   -2.7771469  -3.2960470  -1.1116866
O   -3.0631072   1.6673837   4.5287703
H   -3.6427185   2.2172241   5.0556265
H   -2.8765422   0.9122421   5.0862700
O    2.1779840   2.9546770   3.6280075
H    1.2361117   2.8561040   3.7658884
H    2.4107500   3.7437965   4.1168446
O   -0.6054264   0.0760817  -0.8720791
H   -1.3590733   0.0364890  -1.4605517
H   -0.0162096  -0.6075040  -1.1904900
O   -1.2837288  -0.4194711   1.5449774
H   -1.0487386  -0.2748314   0.6090049
H   -2.1928586  -0.1188150   1.7327926
H   -1.1587337  -1.3525402   1.8017727
64
   Energy =    -1183.1589630062  kJ/mol
O    0.9552734  -2.8851771  -1.2568210
H    0.5827556  -3.0967550  -2.1125760
H    0.5469875  -3.5087738  -0.6565868
O   -3.1044670   1.6882668   0.0788883
H   -3.9905046   1.9465975   0.3319770
H   -3.1590492   1.5363417  -0.8643989
O   -2.8332535   0.9034178  -2.5480946
H   -2.8104634  -0.0522490  -2.5030064
H   -3.4219507   1.0952231  -3.2778189
O   -0.2614052  -4.2177572   0.8745795
H   -0.1587503  -5.1388324   1.1131876
H    0.2838273  -3.7448882   1.5030440
O   -0.0394225   1.0761806  -2.6134582
H   -0.9868562   1.1590040  -2.7200459
H    0.2511335   1.9523680  -2.3610219
O    3.3537992  -0.7370442  -2.1175980
H    3.2914809   0.1710044  -1.8219370
H    4.2117987  -0.7942760  -2.5376131
O    3.1402548   1.6892333  -1.0429686
H    2.4937496   2.3539349  -1.2797260
H    2.9570835   1.4927981  -0.1244302
O   -0.2498441  -2.8714106  -3.7236011
H   -0.3073899  -3.4989258  -4.4438541
H    0.3243767  -2.1802405  -4.0528512
O   -2.6029900  -2.9440919   0.3870673
H   -3.3812772  -3.3833995   0.7293084
H   -1.8755586  -3.5109354   0.6427687
O    0.8489330   3.3587742  -1.4275740
H    0.4137426   3.2979857  -0.5774180
H    0.8659895   4.2956737  -1.6219440
O    1.3748117  -0.8320283  -4.1638984
H    0.9041850  -0.0384246  -3.9098215
H    2.1021028  -0.8883871  -3.5444449
O    0.4942755  -0.1052073   2.7851187
H   -0.3315196  -0.1119691   2.3015197
H    0.4392801   0.6704189   3.3429994
O    2.8542753   0.7150185   1.5406565
H    1.9855371   0.4298430   1.8231812
H    3.3260529  -0.0974445   1.3585001
O    3.0090200   3.0199355   3.0186893
H    3.7106995   3.1580514   3.6546304
H    3.2413798   2.2024087   2.5787915
O   -0.4414816   2.5153784   0.7627634
H   -0.2456414   2.7038001   1.6803663
H   -1.3970463   2.5320027   0.7130527
O    1.4124930  -2.7468353   2.2805567
H    2.1017579  -2.4761932   1.6743242
H    1.1243178  -1.9336436   2.6947133
O   -2.1938475  -1.6323046  -2.1346996
H   -2.4136106  -2.2445725  -1.4327856
H   -1.6639374  -2.1459531  -2.7439711
O    3.4897331  -1.8408047   0.5299673
H    3.3392421  -1.6766956  -0.4007700
H    4.2835687  -2.3747432   0.5541751
O    0.3732302   2.6443031   3.4739291
H    0.0016324   3.1662238   4.1848195
H    1.2967775   2.8940145   3.4503505
O   -1.6343169  -0.4532276   1.0201858
H   -2.1304631  -1.2646224   0.9137491
H   -2.2430749   0.2365733   0.7566715
O    0.3600709  -0.5015615  -0.6100976
H    0.2218565   0.0847748  -1.3777512
H   -0.4033633  -0.4765176  -0.0028689
H    0.5587602  -1.4142709  -0.8923561
64
   Energy =    -1182.4860843941  kJ/mol
O   -1.3257092   2.2438695   1.2863194
H   -1.5415696   2.5053301   2.1812461
H   -2.1740796   2.1086770   0.8646062
O    2.9625317  -2.3821120  -0.7404570
H    2.2958018  -3.0236152  -0.9849896
H    3.7079955  -2.5834539  -1.3057855
O    0.8522472  -4.0241155  -1.1853492
H    0.8682375  -4.8121127  -1.7281715
H    0.0621492  -3.5593537  -1.4602910
O    0.7053344   1.7761202  -2.1644270
H    0.9460041   2.1512428  -3.0113109
H    0.7813984   2.5049152  -1.5488596
O   -1.4703589  -2.1345370   1.2691717
H   -1.4928211  -2.5389424   0.4021060
H   -0.9286319  -2.7231216   1.7944823
O   -2.7989528   0.3442262   4.4276136
H   -3.3445206   0.1369665   5.1860663
H   -2.0088623  -0.1818627   4.5494281
O   -0.4549467  -0.8263713   4.6376965
H    0.1734944  -0.1715872   4.3341000
H   -0.2056170  -1.6287570   4.1795883
O   -3.5239481   1.2618031   0.0325484
H   -3.7587308   0.5957255   0.6783572
H   -4.3609539   1.6372094  -0.2401099
O   -1.3941797   0.0749263  -1.3708390
H   -2.1847739   0.5545426  -1.1243025
H   -0.8437718   0.7265234  -1.8048016
O    0.3792540  -3.0519379   3.0549724
H    0.5683235  -3.8890046   3.4785563
H    1.2297239  -2.7434367   2.7429159
O   -3.7765702  -0.5876340   1.9249433
H   -3.5576178  -0.2563536   2.7956697
H   -3.1380933  -1.2823381   1.7649912
O    2.5581749   1.8663670   1.6839461
H    3.3652160   1.6711732   2.1597981
H    2.5112338   1.1935346   1.0050173
O    1.0107657   1.4784945   3.9996471
H    0.2952301   2.1121253   4.0483505
H    1.4110726   1.6338960   3.1443951
O    4.3307209   0.1227298   3.0985224
H    5.2760012  -0.0226691   3.1325137
H    4.0776749   0.2698545   4.0096609
O    2.5025104  -1.7860954   1.9899930
H    2.9310713  -2.1111289   1.1984503
H    3.1711880  -1.2574707   2.4250533
O    0.8556132   3.4569249  -0.0911619
H    1.5849421   3.2391879   0.4889425
H    0.0729767   3.2522282   0.4201409
O   -1.5205709  -2.5948922  -1.4662165
H   -2.2752598  -2.9153594  -1.9597716
H   -1.4981944  -1.6550845  -1.6454152
O   -1.5873588   2.7249448   3.9537076
H   -1.9477584   3.5037185   4.3773525
H   -2.1219327   2.0030953   4.2838823
O    3.1616250   0.6162200   5.4926165
H    3.4923254   1.1383784   6.2232594
H    2.3674354   1.0709922   5.2128017
O    1.8766940   0.1113736  -0.3708002
H    1.6255533   0.5146176  -1.2015673
H    2.2577846  -0.7308336  -0.6184051
O   -0.0603509   0.0080315   1.3106088
H    0.6519164   0.0095698   0.6436316
H   -0.5814697   0.8322459   1.2746729
H   -0.6320203  -0.7772156   1.2169778
64
   Energy =    -1182.3606163052  kJ/mol
O   -1.3935911  -3.5791612  -2.2892944
H   -2.2768662  -3.9471135  -2.2723415
H   -0.8295811  -4.3193196  -2.5126989
O   -0.3471974  -3.9349070   3.8307014
H   -0.0806930  -3.0549382   4.0961851
H   -1.3004279  -3.8861899   3.7612068
O   -3.0606524  -3.9165789   3.0064007
H   -3.0179758  -4.5307420   2.2737113
H   -3.8196305  -4.2018822   3.5147368
O    0.7333095  -5.3710897  -2.3656571
H    1.1145022  -5.8091989  -3.1263172
H    1.3353545  -4.6516496  -2.1764503
O   -2.6551765  -1.7152734   1.3993716
H   -2.1352314  -1.0484231   1.8474998
H   -2.8981782  -2.3332458   2.0885098
O   -2.0183593   0.1027802  -1.8076347
H   -2.3024932   0.6494941  -2.5399073
H   -2.0224935   0.6913480  -1.0530342
O   -1.9532595   1.7456869   0.3974538
H   -1.6305801   1.3749780   1.2186141
H   -2.6917808   2.2963784   0.6566377
O   -3.9762399  -4.1989449  -1.6198361
H   -4.2020302  -3.2891961  -1.4268926
H   -4.7369002  -4.5405279  -2.0894829
O   -0.1724895  -6.5639307  -0.0562104
H    0.2061407  -6.3172963  -0.8998109
H    0.0419580  -7.4915110   0.0410435
O   -0.7859861   0.0406996   2.2575971
H   -0.0338555  -0.1057730   1.6842764
H   -0.4551473  -0.1376729   3.1376995
O   -4.1860923  -1.6173692  -0.9647125
H   -3.9320581  -1.5416321  -0.0451573
H   -3.5375613  -1.0952623  -1.4365844
O    2.6575392  -2.6498224   0.9483225
H    2.0875970  -3.3604965   1.2415111
H    3.1550278  -2.4040258   1.7280278
O    1.3872985  -0.2485214   0.6440037
H    1.1643950  -0.1561367  -0.2820797
H    1.7647037  -1.1251999   0.7136558
O    3.1107203   1.0650171   2.3185178
H    3.7913216   1.6409285   1.9707257
H    2.5775410   0.8367139   1.5573025
O    0.6142731  -1.2884126   4.3904627
H    0.6216899  -1.0276475   5.3112221
H    1.5372022  -1.3030812   4.1378012
O    2.1165278  -3.1363836  -1.8385262
H    1.5841087  -2.3530608  -1.9755898
H    2.5572253  -2.9837580  -1.0028574
O   -2.6015106  -5.1401679   0.6520685
H   -1.9499835  -5.7722086   0.3489375
H   -3.1595580  -4.9865954  -0.1100665
O    0.7043793  -0.5962277  -2.0332300
H    1.0307671  -0.0476027  -2.7462046
H   -0.2454827  -0.4822805  -2.0583203
O    3.2508530  -1.3607472   3.4565778
H    3.4000768  -0.4686252   3.1440047
H    3.9670054  -1.5228839   4.0703275
O    0.6086915  -4.3696874   1.4146673
H    0.2634294  -4.3468524   2.3069251
H    0.4481242  -5.2653002   1.1181085
O   -0.7683247  -2.7432875   0.0211674
H   -1.5355830  -2.4068882   0.5215033
H   -0.2724109  -3.4070985   0.5365411
H   -1.0389053  -3.0980528  -0.8466536
64
   Energy =    -1182.2427020832  kJ/mol
O   -0.3208100   0.3199499   3.8035607
H    0.3315730  -0.3753045   3.8864395
H   -0.0393772   0.9886874   4.4276096
O    2.0485795   2.5916914  -1.4784681
H    1.2454351   2.5604260  -1.9979224
H    1.9659607   3.3896902  -0.9567179
O    1.8779133   4.5407002   0.6159900
H    2.3604200   5.3667362   0.6425064
H    2.1854974   4.0584256   1.3832282
O    1.6623817  -1.5966574   3.4879534
H    1.3337011  -2.1566380   2.7849299
H    1.9150473  -2.2056913   4.1815593
O   -0.6634196   3.8285536   1.2936659
H   -1.3344892   3.7444358   0.6165831
H    0.0449032   4.3134096   0.8705292
O   -3.8357148   2.7401257   2.5570240
H   -4.7412277   3.0155925   2.6985012
H   -3.6787277   2.9004137   1.6266939
O   -2.7448037   2.7948422  -0.0207960
H   -2.5291101   1.8624895  -0.0275700
H   -3.0228529   2.9833087  -0.9169100
O    0.3982375   2.6626282   4.9693832
H    0.5727590   2.9065453   5.8781725
H   -0.3609983   3.1896496   4.7210672
O    3.4764029   0.2503864   2.4772639
H    4.3961072   0.0107844   2.5894520
H    2.9901187  -0.4721028   2.8739858
O   -2.9703200   2.4423871  -2.8276078
H   -3.5085440   2.8892913  -3.4806337
H   -3.3010056   1.5443862  -2.8179866
O   -1.6212943   4.0334008   3.9140220
H   -2.4541427   3.5966301   3.7366910
H   -1.2749856   4.2501350   3.0486043
O   -0.0347643  -1.2361399  -0.4315630
H    0.7548951  -0.6976332  -0.3836058
H   -0.1982353  -1.3393608  -1.3688324
O   -2.4426561   0.0806184   0.0127074
H   -1.5686924  -0.3004602  -0.0698626
H   -2.6960625  -0.0943195   0.9188162
O   -3.4788788  -0.2113290  -2.4224192
H   -3.3336989  -0.2837549  -1.4792710
H   -4.2724021  -0.7216345  -2.5829200
O   -0.1935416   2.0025761  -3.1981456
H   -1.1049011   2.2822021  -3.1139762
H    0.0580784   2.2677127  -4.0825897
O    0.7466965  -3.0809026   1.4474506
H    0.1057857  -3.7810486   1.5694351
H    0.4168298  -2.5810331   0.7010125
O    2.1989953   2.8297847   2.7349113
H    1.7347147   2.8884655   3.5696875
H    2.7400691   2.0445968   2.8159691
O   -3.0272044  -0.0144868   2.6824747
H   -2.2494977  -0.0305191   3.2399390
H   -3.3963014   0.8591254   2.8106173
O   -0.7115208  -0.8849327  -3.0495243
H   -0.4320344   0.0199936  -3.1868081
H   -1.6676245  -0.8435033  -3.0503047
O    1.9387182   0.5681804   0.2076430
H    2.7089702   0.4868944   0.7697423
H    2.1631693   1.2660805  -0.4075060
O   -0.0910563   1.3470128   1.4922432
H   -0.2090591   2.3156491   1.4944197
H    0.7439640   1.0925770   1.0561364
H   -0.1451648   0.9812512   2.3952805
64
   Energy =    -1181.6474908493  kJ/mol
O   -2.0561787   3.3182035   1.0024609
H   -2.0203364   3.9591251   1.7122398
H   -2.9525771   2.9838944   1.0260944
O    2.1185131  -1.5466149  -0.0487723
H    1.5847323  -2.2567930   0.3070034
H    2.7931707  -1.9884761  -0.5639879
O    0.5078420  -3.1952368   1.2373771
H   -0.4093130  -3.0047820   1.0414050
H    0.6186947  -2.9283143   2.1496903
O   -1.2763512   1.2486275  -2.3419456
H   -1.4056792   1.1443831  -3.2844203
H   -1.1359831   2.1875754  -2.2214259
O   -1.4678721  -0.5624371   2.9219159
H   -1.7886050  -1.2650486   2.3568329
H   -0.7218659  -0.9463942   3.3822452
O   -1.3931137   2.8808435   4.8466676
H   -1.4282776   2.9232328   5.8020826
H   -0.5573729   2.4553765   4.6559680
O    0.9979363   1.7638750   4.3092514
H    1.1155178   1.2884433   3.4870649
H    1.6585470   2.4557929   4.2829023
O   -4.3169582   1.8509896   1.3094251
H   -4.1744695   1.6165227   2.2262531
H   -5.2504184   2.0551379   1.2562561
O   -2.6209832   0.0984557  -0.1457137
H   -3.3627638   0.6219540   0.1568791
H   -2.3824372   0.4847858  -0.9881483
O    0.9038362  -1.7251625   3.7150260
H    1.1548169  -2.0041620   4.5953777
H    1.5899910  -1.1116546   3.4530130
O   -3.4779992   1.2142485   3.7672586
H   -2.9312314   0.4351970   3.6673832
H   -2.9006009   1.8626196   4.1698469
O    1.8445391   3.2033122  -0.0700773
H    2.7245661   3.1322848   0.2991908
H    1.6100953   2.3059136  -0.3057956
O    1.2066476   4.9676766   2.0424928
H    0.3022604   5.0038743   2.3533378
H    1.1832496   4.3558748   1.3069642
O    3.9889468   2.3066052   1.7541647
H    4.9425727   2.3057637   1.6738631
H    3.8111575   2.8841566   2.4962406
O    2.3177941   0.0692691   2.2417420
H    2.3997729  -0.4472633   1.4402902
H    3.0195089   0.7172844   2.1823812
O   -0.7436329   3.7381914  -1.5035487
H    0.1706420   3.8948798  -1.2681736
H   -1.2207032   3.8156448  -0.6775607
O   -2.2108528  -2.3174579   0.9561740
H   -2.9362055  -2.9404854   0.9167852
H   -2.4633724  -1.6169070   0.3550804
O   -1.4627536   4.9424820   3.0936735
H   -1.8643909   5.7612768   3.3836974
H   -1.4777433   4.3803956   3.8680672
O    2.8523903   3.7979741   3.7482636
H    2.2929118   4.3634312   3.2161984
H    3.2861261   4.3946843   4.3579041
O    0.7362333   0.6828372  -0.6160266
H    0.1399105   0.6387071  -1.3632233
H    1.1637746  -0.1731899  -0.5993720
O   -0.4910228   1.3556825   1.5179083
H   -0.0403347   1.0580989   0.7051907
H   -1.1189817   2.0787082   1.3305928
H   -0.9313021   0.6123665   1.9715832
64
   Energy =    -1181.6066573997  kJ/mol
O    1.7136962   1.9864810  -2.4093805
H    2.2060377   2.7228679  -2.0471852
H    2.2947382   1.6115850  -3.0709652
O    3.2973509  -1.7941130   2.2020853
H    3.5462542  -2.2752813   1.4131775
H    2.4588820  -2.1756982   2.4613417
O    3.9985818  -2.6622510  -0.4163221
H    4.6357126  -3.3347249  -0.6565187
H    4.3513327  -1.8539012  -0.7877904
O    2.9154344   3.9282986  -0.7885481
H    2.1388855   3.9757175  -0.2312561
H    3.0953784   4.8374300  -1.0271932
O    1.4405754  -2.1999686  -1.3145922
H    2.3105243  -2.5192202  -1.0755973
H    0.8398905  -2.7135557  -0.7749098
O   -1.1253671   0.2043742  -2.8260666
H   -1.4064109  -0.3976676  -2.1372915
H   -1.8356105   0.1838914  -3.4671486
O   -1.9031387  -1.2425377  -0.7098360
H   -1.8639750  -0.5967623  -0.0046470
H   -1.4880594  -2.0232035  -0.3436102
O    3.2578204   0.3560123  -3.9916245
H    2.5415934  -0.2626972  -4.1332887
H    3.6650444   0.4527839  -4.8522378
O    4.7118631   2.1251232   0.1885060
H    4.2165443   2.8882197  -0.1084693
H    5.5208210   2.4890708   0.5476448
O   -0.3315713  -3.3460219   0.4816326
H   -0.0968376  -3.1441658   1.3871741
H   -0.7014059  -4.2278176   0.5204913
O    1.1033525  -1.1994742  -3.9481377
H    1.2105495  -1.8112061  -3.2200277
H    0.3473422  -0.6659338  -3.7039364
O    0.3983498   1.6869971   2.4526476
H    1.2728702   1.3412439   2.2751091
H    0.1286754   1.2534077   3.2620469
O   -1.8376008   0.9248007   1.0172419
H   -0.9937643   1.1569546   1.4044058
H   -1.9710717   1.5732784   0.3262184
O   -2.9889622  -0.3005068   3.1659469
H   -3.7982899   0.0211138   3.5626838
H   -2.8675937   0.2472919   2.3906807
O    0.6419144  -2.6152939   2.9924524
H    0.6500042  -3.2936295   3.6674684
H    0.2186700  -1.8657223   3.4106125
O    0.5960979   3.7922702   0.4966037
H   -0.0257543   3.3832437  -0.1049347
H    0.4809395   3.3180460   1.3198298
O    4.2490896  -0.2061195  -1.4199457
H    4.1112469  -0.0058076  -2.3455406
H    4.5875766   0.6072836  -1.0462437
O   -1.3403271   2.5632810  -1.2160372
H   -1.1032608   1.8919438  -1.8555348
H   -1.8466973   3.2029910  -1.7162488
O   -0.5198329  -0.4124463   4.2152260
H   -0.5013747  -0.3933407   5.1718584
H   -1.4500650  -0.3819690   3.9925363
O    2.7440560   0.6811201   1.4738268
H    3.0639337  -0.1683305   1.7770813
H    3.5340810   1.1592691   1.2226589
O    1.3071207   0.2712292  -0.5775685
H    1.4918390   0.9015599  -1.2991972
H    1.3661655  -0.6516028  -0.8891458
H    1.8937471   0.4255601   0.1867855
64
   Energy =    -1181.1109654598  kJ/mol
O   -2.0337094   1.4336904   0.4986037
H   -1.8456077   1.9982266  -0.2509081
H   -2.7695950   0.8927186   0.2128187
O    2.7534723  -2.3383574  -0.3425235
H    2.9265985  -2.2657543   0.5958833
H    1.9949228  -2.9187650  -0.4023655
O    0.1292762  -3.5607493  -0.4158920
H   -0.3783713  -2.9354606  -0.9327665
H   -0.0916136  -4.4145229  -0.7875499
O   -0.8055680   3.0839177  -1.3039098
H   -0.2152084   3.4324982  -0.6362135
H   -1.1577624   3.8589827  -1.7410420
O   -0.5755992  -2.3802444   1.9604639
H   -0.3465777  -2.9744910   1.2461311
H   -0.0081328  -2.6450562   2.6841405
O   -2.4017986   0.3710015   4.5591281
H   -1.5715026   0.0879444   4.9416703
H   -3.0184661   0.3623080   5.2909046
O    0.2811589  -0.2954202   5.1811222
H    0.7301161  -0.0531634   5.9908138
H    0.6132264   0.3211942   4.5289190
O   -3.7042569  -0.6070484  -0.0285657
H   -4.6215800  -0.6781199  -0.2918498
H   -3.6798175  -0.9702972   0.8564791
O    0.1099513   0.8140940  -2.5926693
H    0.2980271   0.9101797  -3.5260751
H   -0.1588136   1.6882706  -2.3108326
O    1.0432763  -2.6963777   4.1483260
H    1.0544121  -3.4281002   4.7650182
H    0.7777373  -1.9427421   4.6749887
O   -3.1992622  -1.4868488   2.4407328
H   -3.0246641  -0.8539134   3.1369796
H   -2.3886674  -1.9898849   2.3649561
O    2.6297109   1.9299439   1.3902108
H    2.6121590   1.2891931   0.6795902
H    3.4287728   1.7273124   1.8763093
O    0.9823012   1.7322271   3.5891202
H    0.1380578   2.0965140   3.3237911
H    1.4628492   1.6185120   2.7693680
O    4.3537609   0.7422961   3.3452852
H    3.9948491   1.0192496   4.1880962
H    5.3003705   0.7182390   3.4838593
O    2.7784665  -1.4289304   2.2962734
H    2.4459451  -1.9415776   3.0328015
H    3.4132687  -0.8295851   2.6882717
O    0.6676444   3.8733462   0.7996940
H    1.4617232   3.3885632   1.0239162
H    0.1837119   3.9351160   1.6230075
O   -1.2176161  -1.3688608  -1.2381750
H   -2.1367317  -1.1903362  -1.0401680
H   -0.9607230  -0.6681106  -1.8371795
O   -1.5071958   2.6411428   2.9684794
H   -1.9650782   2.1358887   3.6399801
H   -1.8493530   2.3050520   2.1403353
O    2.8096395   1.5936637   5.5264068
H    2.1618048   2.0317861   4.9748543
H    3.1103948   2.2732889   6.1293224
O    1.8528454   0.1208582  -0.5318881
H    1.4725222   0.2936295  -1.3929082
H    2.2188472  -0.7604673  -0.6037174
O   -0.0029057   0.0074045   1.1812466
H   -0.2200803  -0.9043291   1.4528391
H    0.7048083   0.0181613   0.5095243
H   -0.7957696   0.4825360   0.8685127
64
   Energy =    -1180.9973597331  kJ/mol
O    3.2097635   2.2624830   0.8023043
H    4.0176198   1.7559380   0.7208697
H    3.3815387   3.0680696   0.3150930
O   -0.2703969  -0.7532944  -3.3368583
H   -0.3721695   0.1649485  -3.5865052
H   -1.0068998  -0.9255935  -2.7505752
O   -0.0601662   2.0624121  -3.7065713
H    0.8746239   2.1989022  -3.5536366
H   -0.2433575   2.5406036  -4.5150422
O    4.9166693   0.1084443   0.6245932
H    4.3088408  -0.3941528   1.1666190
H    5.7733521  -0.0391352   1.0248008
O   -0.6387154   2.5287577  -1.0626210
H   -0.7356299   2.4443717  -2.0109553
H   -1.3987010   2.0722779  -0.7022054
O   -0.3334155   3.9688843   2.7275820
H   -1.2334883   3.7331962   2.5035925
H   -0.4220133   4.6226434   3.4208357
O   -2.8423537   3.3190909   1.7895336
H   -3.6740653   3.4494169   2.2446404
H   -2.9396366   2.4751668   1.3488758
O    2.9696189   4.4029131  -0.7990293
H    2.1154866   4.6856558  -0.4728916
H    3.4583255   5.2155931  -0.9277470
O    4.3132604   0.0839875  -2.1151878
H    4.6616918   0.0139168  -1.2266289
H    5.0308166  -0.2064215  -2.6778839
O   -2.3089272   0.9896771   0.3999235
H   -1.6868415   0.6106420   1.0205627
H   -2.6067289   0.2470352  -0.1250988
O    0.5186245   4.8224460   0.1125241
H    0.3282521   4.6900270   1.0410040
H   -0.0567951   4.2064837  -0.3406139
O    0.2238360  -2.1557040   0.2305887
H    0.9552223  -1.9890673  -0.3636818
H    0.5614848  -2.8007840   0.8516494
O   -0.4511334  -0.1640671   2.0359924
H    0.2270474   0.4789108   2.2421512
H   -0.0469115  -0.7393854   1.3867892
O   -0.5140034  -2.1986228   3.9061554
H   -0.6109301  -1.9629994   4.8286184
H   -0.6127395  -1.3712162   3.4355167
O   -2.0641388  -1.4269821  -1.1620122
H   -2.7206749  -2.0966364  -1.3527336
H   -1.4006507  -1.8821459  -0.6438803
O    2.8081664  -0.8239997   2.0285367
H    2.4926665  -0.2705251   2.7426633
H    2.5064824  -1.7034380   2.2553104
O    2.4436936   2.2976783  -2.6373970
H    2.7123458   3.0857221  -2.1655238
H    3.1951257   1.7090417  -2.5687828
O    1.3855819   1.7145899   2.9113292
H    2.0512269   2.0774643   2.3272999
H    0.7948056   2.4468934   3.0861615
O    1.4909570  -3.2745082   2.4811914
H    0.8310375  -3.0692989   3.1431934
H    1.8209724  -4.1374308   2.7308025
O    1.7710733  -0.9553264  -1.6948303
H    2.6408573  -0.8197197  -2.0702471
H    1.1782288  -0.9240911  -2.4454374
O    1.2076483   1.0169020  -0.2043902
H    1.9934935   1.4990900   0.1151841
H    0.5583355   1.6242227  -0.6065596
H    1.4562755   0.3038564  -0.8224000
64
   Energy =    -1180.8466877491  kJ/mol
O   -0.0497971   0.1503580  -2.0279976
H   -0.6156950   0.3854318  -2.7630834
H    0.1465800  -0.7764694  -2.1631951
O   -4.3057852  -1.3584800   2.3614493
H   -4.7408041  -0.6643140   1.8667338
H   -3.9457056  -0.9160049   3.1298305
O   -5.2818347   0.2878655   0.1781974
H   -6.2171768   0.3510819  -0.0141306
H   -4.9081713  -0.1469735  -0.5880545
O    0.2988040  -2.6288479  -2.0948917
H    0.8158144  -2.8802285  -1.3298039
H    0.7524052  -3.0329952  -2.8343254
O   -3.3180534   2.1772621  -0.0732042
H   -3.1861644   2.7945694   0.6460929
H   -4.1447943   1.7415917   0.1330530
O   -0.3812573   4.0538508  -0.4428636
H   -0.9317502   4.1326725   0.3359791
H    0.0607149   4.8999474  -0.5109243
O   -2.1980199   3.9472605   1.6840480
H   -1.9616343   3.2946556   2.3428955
H   -2.4965535   4.7023498   2.1905745
O   -2.0811669   0.9490439  -3.6479733
H   -2.1673637   1.8552764  -3.3527378
H   -2.1539690   0.9991825  -4.6008832
O   -2.3612542  -3.1542879  -1.5747881
H   -2.6578540  -4.0326670  -1.8121273
H   -1.4399850  -3.1341684  -1.8330701
O   -1.7009396   1.6694227   2.8389571
H   -2.0449923   1.1549280   3.5688709
H   -0.8174928   1.3285332   2.7005107
O   -2.3484223   3.2888341  -2.4411795
H   -1.5707247   3.6329067  -2.0022584
H   -2.9332630   3.0335702  -1.7279804
O    0.2131959  -2.0475803   2.1057541
H   -0.6879514  -2.1379610   1.7965354
H    0.1579457  -2.1888851   3.0506518
O    0.8255831   0.6692352   2.3101617
H    0.6766882  -0.2435109   2.0640393
H    1.1230278   1.0897716   1.5036091
O    1.2558238   0.4309653   4.9782396
H    1.3630592   0.6695903   4.0576909
H    2.1291904   0.5331719   5.3559113
O   -2.7673703  -0.3310377   4.5800051
H   -2.0047233  -0.8829976   4.7519384
H   -3.1536520  -0.1801008   5.4424759
O    1.6135051  -3.3507611   0.1283025
H    2.5536619  -3.2039429   0.2302874
H    1.2253332  -2.9791228   0.9201730
O   -3.6680983  -0.6261185  -1.8294058
H   -3.2956849  -0.1140503  -2.5470029
H   -3.3061461  -1.5040499  -1.9480580
O    1.4341610   1.8528522  -0.1244262
H    1.2069000   1.3274133  -0.8913145
H    0.8984551   2.6415899  -0.2066651
O   -0.3434401  -1.7300866   4.8616599
H   -0.2138049  -2.3714306   5.5600322
H    0.2864301  -1.0356488   5.0536776
O   -2.2128095  -1.9284484   0.8967240
H   -2.4467476  -2.5069032   0.1711110
H   -3.0199014  -1.8407071   1.4034343
O   -1.4682252   0.3655673   0.0809311
H   -2.1791320   1.0301459   0.0092902
H   -1.8207076  -0.5026869   0.3531010
H   -0.9613027   0.2977038  -0.7500982
64
   Energy =    -1180.8460899672  kJ/mol
O   -0.4598942  -2.7352480  -2.7757031
H    0.1003681  -2.8187710  -3.5470534
H   -0.9232182  -3.5710195  -2.7240489
O    3.8601413  -3.4493572   1.6256238
H    3.6548878  -2.6789838   2.1550075
H    3.1866557  -4.0877018   1.8596849
O    1.6812509  -5.3002910   1.7049634
H    1.6766765  -6.1378708   2.1678785
H    1.5670705  -5.5344612   0.7841059
O    1.6515895  -2.4350674  -4.4823665
H    1.6685755  -2.3575999  -5.4360758
H    1.7693253  -1.5393152  -4.1667442
O   -0.1405278  -3.2531045   1.4740424
H    0.3902335  -3.9638986   1.8330903
H    0.0409641  -2.5064057   2.0444396
O   -3.1218673  -0.8410830   0.0318350
H   -4.0378388  -0.5761549  -0.0497764
H   -2.8833690  -0.6069725   0.9285859
O   -2.3110450  -0.4068683   2.6336162
H   -2.6581108   0.2570840   3.2290689
H   -1.3695566  -0.4143276   2.8050667
O   -1.5600439  -5.0175288  -1.8756267
H   -2.0474558  -4.6154963  -1.1568425
H   -2.1594781  -5.6705483  -2.2363143
O    2.9798914  -4.4271406  -3.0391171
H    2.6337947  -3.7759976  -3.6491017
H    3.5722185  -4.9608176  -3.5684456
O    0.4247414  -0.8212339   2.4651284
H    0.5773225  -0.3463545   1.6483910
H    1.2647187  -0.7880338   2.9224982
O   -2.6046669  -3.6775268   0.1603497
H   -1.9131625  -3.5974708   0.8170566
H   -2.9111354  -2.7812151   0.0241379
O    3.2520450  -0.0320508  -1.0323231
H    3.5519914  -0.9396926  -0.9868280
H    3.7986615   0.4332959  -0.3994613
O    0.8242047   0.5443435   0.1411585
H    0.1328419   0.3371764  -0.4872924
H    1.6277830   0.2326801  -0.2747490
O    4.1400467   1.1342952   1.4051143
H    4.9621931   1.5834839   1.6004499
H    3.4713322   1.8148841   1.4790795
O    3.2316393  -0.9721123   3.0050379
H    3.6121718  -0.2454724   2.5120462
H    3.6247577  -0.9038304   3.8748924
O    1.6791830   0.0269066  -3.3806547
H    0.8401062   0.3544260  -3.0573400
H    2.2969413   0.2099224  -2.6730311
O    1.1283853  -5.3528110  -0.9711306
H    0.2339901  -5.4267822  -1.3034506
H    1.6670665  -5.2428186  -1.7544413
O   -1.0646543  -0.1088123  -1.7909890
H   -1.8663026  -0.1228674  -1.2684819
H   -1.0268097  -0.9752045  -2.1956908
O    1.9135138   2.6487796   1.4888413
H    1.3309572   2.1440060   0.9216704
H    1.7978430   3.5555288   1.2055087
O    3.4104308  -2.7673214  -0.8749414
H    3.7088814  -3.1381071  -0.0447027
H    3.5856427  -3.4519542  -1.5202553
O    0.9151196  -2.3770175  -0.6621923
H    0.5207015  -2.7973034   0.1251956
H    1.8566104  -2.6152840  -0.7571119
H    0.4114859  -2.5935997  -1.4694288
64
   Energy =    -1180.5391255645  kJ/mol
O    2.5861412   1.8492196  -1.5424891
H    3.2663040   2.4679494  -1.2771531
H    2.9723700   1.3669231  -2.2732891
O    3.1238867  -2.2452340   3.0915794
H    2.2038436  -2.2976298   3.3497007
H    3.1823680  -2.7820500   2.3014783
O    3.4603735  -3.2942531   0.4503377
H    3.8797017  -4.1262860   0.2318510
H    4.0047087  -2.6321665   0.0246714
O    4.1211551   3.4782233   0.0173649
H    3.3530084   3.6740623   0.5535076
H    4.5072808   4.3335604  -0.1701365
O    1.1644416  -2.0381125  -0.3929366
H    0.4303271  -2.1286083   0.2143012
H    1.7870344  -2.7111850  -0.1187050
O   -1.3898543   0.4494806  -2.4262507
H   -1.9909321   0.6826046  -3.1335060
H   -1.8911794  -0.1490367  -1.8728056
O   -2.7320659  -1.2668155  -0.7293203
H   -3.2360192  -2.0242403  -1.0262885
H   -2.2618269  -1.5794650   0.0433225
O    3.3527361  -0.1225350  -3.2029404
H    2.4875902  -0.5226449  -3.2882980
H    3.7238506  -0.1631049  -4.0841211
O    5.5832950   1.2124718   0.7499471
H    5.2095968   2.0715872   0.5546998
H    6.5081469   1.3869012   0.9233677
O   -0.8557651  -1.6250354   1.3101055
H   -0.7601454  -0.6807333   1.4325872
H   -0.7110494  -1.9957412   2.1804421
O    0.9104667  -1.1585314  -3.0614072
H    0.1573125  -0.5708191  -3.0048014
H    0.8893955  -1.6550099  -2.2435340
O    1.4733073   1.8019200   3.2495055
H    2.2795994   1.2928596   3.1682534
H    1.0854264   1.5071537   4.0732243
O   -0.6295093   1.0687010   1.6223250
H   -0.5112972   1.4982912   0.7753719
H    0.1676337   1.2757432   2.1097139
O   -2.3371735   0.9470897   3.7433875
H   -3.0145866   1.6008316   3.9153886
H   -1.9836355   1.1874582   2.8871837
O    0.3292215  -2.1446061   3.8662746
H    0.1859750  -1.3414016   4.3664688
H    0.0684277  -2.8474442   4.4611330
O    1.7688389   3.8200229   1.2885098
H    0.9814977   3.7047482   0.7568551
H    1.5950110   3.3205776   2.0861247
O    4.4654232  -1.0469412  -0.7359839
H    4.2509721  -0.8084921  -1.6376512
H    4.9909100  -0.3153124  -0.4128211
O   -0.1226969   2.3922278  -0.7766901
H   -0.7356449   1.9460316  -1.3606893
H    0.7315188   2.2779518  -1.1927523
O   -0.1019189   0.3263368   5.1011759
H   -0.1458201   0.4052162   6.0539098
H   -0.9681267   0.5974467   4.7978038
O    3.5465824   0.2418832   2.3430706
H    4.4412979   0.4342050   2.0631640
H    3.5845969  -0.6579467   2.6666633
O    1.9871967   0.2492942   0.3461675
H    2.2881117   0.8182156  -0.3872929
H    1.7571032  -0.6447184   0.0299650
H    2.6500199   0.2126953   1.0613678
64
   Energy =    -1180.4865322876  kJ/mol
O   -2.8560143   2.2197195   0.3639623
H   -3.1170331   1.3075627   0.2387012
H   -2.8195716   2.3305861   1.3138211
O    2.7746160  -2.6236427  -0.3041986
H    1.9356951  -3.0741414  -0.3996649
H    3.3813546  -3.1292934  -0.8446030
O    0.1668293  -3.4967289  -0.3670775
H   -0.1130434  -4.3418248  -0.7182689
H   -0.3368420  -2.8519343  -0.8634710
O   -0.3571327   2.4037045  -0.6836722
H    0.0526928   3.1815810  -0.3057800
H   -1.2520965   2.4154634  -0.3449205
O   -0.4815206  -2.4333577   2.0915603
H    0.1312284  -2.6441079   2.7958147
H   -0.2639968  -3.0490983   1.3919903
O   -2.3544169   0.4026163   4.7643766
H   -1.4411339   0.2811086   5.0232226
H   -2.8525305   0.2639374   5.5696729
O    0.4001573   0.2240219   4.9705727
H    0.4659492   0.7397879   4.1671374
H    0.6493817  -0.6618850   4.7080706
O   -3.3490691  -0.5608572   0.0544804
H   -3.3097498  -0.8693585   0.9595396
H   -4.2243478  -0.8061404  -0.2448096
O    0.2284645   0.6497256  -2.5383608
H    0.2368562   0.8949515  -3.4633717
H   -0.0590702   1.4408202  -2.0830101
O    1.2957255  -2.3282453   4.1398168
H    2.0603194  -2.1044877   3.6095529
H    1.6305432  -2.9354513   4.7993995
O   -3.0721075  -1.4374785   2.6055893
H   -2.9105217  -0.8225113   3.3208211
H   -2.2826202  -1.9772124   2.5702557
O    2.6198789   2.0816928   1.3750963
H    3.2901469   1.7450027   1.9694294
H    2.5667148   1.4278545   0.6783035
O    0.2332111   1.7291333   2.6808532
H   -0.4550603   2.3933286   2.7121317
H    0.9767230   2.1730691   2.2734684
O    4.3092576   0.7836768   3.2284018
H    5.2464004   0.9388290   3.3447739
H    3.9435679   0.8511342   4.1102021
O    2.8066061  -1.3313166   2.2428608
H    3.0987835  -1.8405685   1.4871187
H    3.5477981  -0.7624465   2.4499178
O    0.9922768   4.2279604   1.0608512
H    1.1573215   5.1682389   0.9938600
H    1.8629936   3.8308427   1.0597516
O   -1.2522276  -1.6161069  -1.5650553
H   -0.8286502  -0.8492047  -1.9501454
H   -1.9600966  -1.2563249  -1.0308928
O   -2.2665372   2.6745698   3.1658898
H   -2.6162161   3.4843624   3.5371201
H   -2.4629633   2.0056504   3.8214925
O    3.0770972   0.7759762   5.6797397
H    3.2178539   1.4091894   6.3833589
H    2.1259054   0.6865593   5.6241503
O    1.9364353   0.0018341  -0.5428170
H    1.5784577   0.1967431  -1.4086772
H    2.3405546  -0.8603319  -0.6387785
O   -0.1177568  -0.1311245   0.9919631
H    0.6447984  -0.1093633   0.3835048
H   -0.1778494  -0.9882058   1.4545495
H   -0.0881910   0.6116235   1.6241316
64
   Energy =    -1180.3194104215  kJ/mol
O   -1.3485423   2.5569726   0.0097129
H   -1.2950591   3.3370430   0.5615110
H   -2.2471698   2.2466579   0.1193697
O    2.7641725  -2.3243953   0.3549589
H    2.1651811  -2.9745879   0.7214425
H    3.5044792  -2.8364292   0.0299688
O    1.0214230  -3.8459946   1.6286211
H    1.0324977  -3.4917740   2.5175847
H    0.1225374  -3.7127812   1.3284374
O   -0.2638446  -0.1391656  -2.7444912
H   -0.3790840   0.7993126  -2.8922401
H   -0.2872946  -0.5245755  -3.6201399
O   -0.9209445  -0.9067780   2.6070505
H   -1.2349261  -1.6816325   2.1413602
H   -0.2736818  -1.2445647   3.2257607
O   -1.0268993   2.8343017   3.9109947
H   -0.2020690   2.3493978   3.9303459
H   -1.1741815   3.0935998   4.8203482
O    1.3159306   1.5302834   3.9990310
H    1.5370898   0.8928937   3.3203011
H    2.0349205   2.1615485   3.9788015
O   -3.6072618   1.1666495   0.4616709
H   -3.5501520   1.0791466   1.4129505
H   -4.5282072   1.3655330   0.2938732
O   -1.8159858  -0.8304302  -0.4940144
H   -2.5644726  -0.2438848  -0.3863887
H   -1.4824381  -0.6356102  -1.3695956
O    1.1484597  -2.1147547   3.9574445
H    1.2233942  -2.2707399   4.8986696
H    1.9076903  -1.5731388   3.7427999
O   -2.9900730   0.9359211   3.0353999
H   -2.4580396   1.6634996   3.3569918
H   -2.4113827   0.1753131   3.0848385
O    3.5391406   2.0057031  -0.2446332
H    2.9943747   1.2931873  -0.5784034
H    2.9142682   2.6714501   0.0420140
O    2.0358950   3.9550973   1.0677838
H    1.1340173   4.2044110   1.2685585
H    2.4683761   3.9119453   1.9203970
O    4.7723625   1.3788064   2.0173552
H    5.7183223   1.2909088   1.9020930
H    4.4425990   1.5879474   1.1436462
O    2.7957286  -0.5426805   2.5314619
H    2.9016681  -1.1105979   1.7685085
H    3.5862833  -0.0034335   2.5407987
O   -0.6713639   2.5187760  -2.6999994
H   -0.8909003   2.7273582  -1.7921731
H   -0.0201814   3.1753863  -2.9463233
O   -1.6444926  -3.0312125   1.0084979
H   -1.8336031  -2.4532608   0.2695390
H   -2.4025870  -3.6131802   1.0580740
O   -0.7440758   4.5075140   1.7895717
H   -0.8836914   4.1018013   2.6449991
H   -1.0574678   5.4054756   1.8958808
O    3.4557120   3.2691370   3.4744068
H    4.1111757   2.7008658   3.0703196
H    3.9573964   3.8344526   4.0614180
O    1.6926547  -0.1503925  -0.8065086
H    2.0217524  -1.0207284  -0.5827650
H    1.1512966  -0.2909003  -1.5830653
O    0.2140071   0.7983618   1.0345770
H   -0.2635422   0.1128411   1.5387533
H    0.7752582   0.4023040   0.3415251
H   -0.4016380   1.4559315   0.6593851
64
   Energy =    -1178.9148124823  kJ/mol
O   -2.0187879   1.4218034   0.5161380
H   -1.8184852   1.9882608  -0.2287486
H   -2.7559350   0.8880232   0.2202595
O    2.7258409  -2.5796755  -0.3142182
H    3.3393268  -3.0347633  -0.8907434
H    1.9151666  -3.0839157  -0.3805525
O    0.1350198  -3.5830136  -0.4302352
H   -0.3742327  -2.9435722  -0.9278574
H   -0.1350533  -4.4310160  -0.7820927
O   -0.7486004   3.0772553  -1.2440540
H   -0.1986587   3.4311897  -0.5453796
H   -1.0870247   3.8491604  -1.6973560
O   -0.6879869  -2.3891361   1.9753956
H   -0.4537952  -3.0063186   1.2825094
H   -0.0929542  -2.5990807   2.6949167
O   -2.5505357   0.4112965   4.4917836
H   -1.7422201   0.0863416   4.8878662
H   -3.1884046   0.4007259   5.2051298
O    0.0357639  -0.3394634   5.2637815
H    0.3664586  -0.2045880   6.1516446
H    0.4835736   0.3228205   4.7377607
O   -3.6630162  -0.6171186  -0.0556722
H   -3.6727504  -0.9782170   0.8305357
H   -4.5679012  -0.6962472  -0.3569580
O    0.1896292   0.8111512  -2.4932325
H    0.3851880   0.9239446  -3.4232248
H   -0.0745398   1.6817207  -2.1962900
O    1.0465911  -2.6286382   3.9140614
H    0.7304356  -1.9773249   4.5399111
H    1.8004395  -2.2132585   3.4957033
O   -3.2929545  -1.4871673   2.4165978
H   -3.1395488  -0.8372880   3.1021450
H   -2.4848924  -1.9989794   2.3860155
O    2.5731948   1.9231267   1.4796597
H    3.3958986   1.7853531   1.9487312
H    2.5668545   1.2468006   0.8026117
O    0.9671199   1.6934632   3.7424461
H    0.1388620   2.0874423   3.4692782
H    1.4433744   1.5455357   2.9256534
O    4.5121219   0.8601265   3.2434121
H    5.4625134   0.9268352   3.3337285
H    4.1700221   1.1448122   4.0906269
O    2.8289750  -1.2336330   2.2697558
H    3.1981541  -1.7964855   1.5894947
H    3.5749082  -0.7305652   2.5958810
O    0.6065462   3.8552716   0.9204785
H    1.3918307   3.3563008   1.1445490
H    0.0847453   3.8544987   1.7227095
O   -1.2164096  -1.4207353  -1.2925399
H   -2.1127428  -1.2152167  -1.0275866
H   -0.9460228  -0.6727060  -1.8247000
O   -1.4952176   2.6545859   2.9859970
H   -1.9850927   2.1888056   3.6634350
H   -1.8243562   2.2955889   2.1622007
O    3.0846061   1.7484107   5.4295764
H    3.3625093   2.4897486   5.9672000
H    2.2991438   2.0592714   4.9798366
O    1.8683282   0.0230055  -0.4466760
H    1.4869364   0.2027679  -1.3057901
H    2.2385697  -0.8557538  -0.5276370
O   -0.0501946  -0.0494511   1.2580281
H   -0.8162207   0.4569042   0.9278857
H   -0.3055952  -0.9584729   1.5042707
H    0.6802875  -0.0493848   0.6110493
64
   Energy =    -1177.8787033214  kJ/mol
O    0.8589370   1.1492279   3.1313972
H    0.7082002   1.8387966   3.7776361
H    0.2244164   0.4684490   3.3545002
O    0.7563887   4.3693192  -2.2211569
H   -0.0019437   4.0331866  -2.6984390
H    0.3838741   4.9453083  -1.5538334
O   -0.1467144   5.6583555   0.1594431
H   -0.2205693   6.6038180   0.2878857
H    0.5332980   5.3850063   0.7748411
O    3.3688137   0.4796402   2.0080108
H    3.0560694  -0.1992081   1.4103427
H    2.6422564   0.6179141   2.6153378
O   -1.8392591   3.6027268   0.8063774
H   -1.4593186   4.4369697   0.5315408
H   -2.3763128   3.3273929   0.0636689
O   -3.2739392   0.8271403   3.7426954
H   -4.0036671   0.6429361   4.3338107
H   -3.6726973   0.8641654   2.8735163
O   -3.8322740   0.9125620   1.1244087
H   -3.0068140   0.6300471   0.7311500
H   -4.0550092   1.7196805   0.6609436
O    0.4147355   3.5265562   4.3471848
H    0.5699670   3.8756464   5.2246188
H   -0.5289123   3.6173817   4.2163001
O    3.7582650   2.8674539   0.9212722
H    4.6793394   3.1190235   0.8565728
H    3.7740118   2.0020449   1.3295253
O   -3.2335049   2.5711873  -1.3302194
H   -2.8035377   2.9504697  -2.0964598
H   -3.2597854   1.6316595  -1.5103533
O   -2.1638415   3.4756244   3.6546105
H   -2.2448414   3.5940965   2.7084315
H   -2.5686110   2.6254405   3.8254910
O    0.6322940  -0.0874477  -1.4514745
H    1.1523794   0.7158862  -1.4556041
H    0.2251980  -0.1141746  -2.3171590
O   -1.5950543  -0.5309813   0.2450844
H   -1.3575885  -0.8711146   1.1075058
H   -0.7623502  -0.2690369  -0.1471404
O   -3.1485859  -0.2542668  -1.9355446
H   -2.7618414  -0.6564980  -1.1580550
H   -3.9870623  -0.7022657  -2.0455697
O   -1.4995211   3.1195221  -3.5207114
H   -1.7538570   3.5101002  -4.3565423
H   -1.3028581   2.2071333  -3.7321862
O    1.9490683  -1.4883240   0.5379749
H    2.3821172  -2.3279753   0.3853133
H    1.6030678  -1.2376107  -0.3183415
O    1.4729217   4.2901744   1.8156506
H    1.3125391   4.1751674   2.7520810
H    2.3559453   3.9472452   1.6795615
O   -1.1288072  -0.7778822   3.1412497
H   -1.0419491  -1.6049878   3.6147507
H   -1.9251671  -0.3817194   3.4944030
O   -1.1156652   0.3269797  -3.6987778
H   -1.0763160  -0.1528627  -4.5258535
H   -1.8947155  -0.0144020  -3.2601544
O    1.8282802   2.3286503  -0.9139907
H    1.5772087   3.1048209  -1.4143641
H    2.6481225   2.5741296  -0.4856803
O    0.0559877   1.8946396   0.8292906
H    0.4001695   1.7009405   1.7215939
H   -0.6336748   2.5843961   0.8573471
H    0.7756682   2.1375994   0.2167417
64
   Energy =    -1177.6420471094  kJ/mol
O    1.8314457  -2.4369896   0.9731665
H    1.7507974  -3.3642549   1.1957115
H    2.0742542  -2.4326396   0.0474903
O   -4.2956029  -1.2804559   0.5201682
H   -5.1924551  -1.5502538   0.3234031
H   -3.9072285  -1.0967352  -0.3349711
O   -2.7057451  -0.8652136  -1.7065864
H   -2.9989959  -0.7722295  -2.6127923
H   -2.1007609  -1.6064996  -1.7250365
O    1.1786382  -4.8071693   2.1623692
H    1.1175918  -4.3845968   3.0188486
H    1.7419815  -5.5667361   2.3091815
O   -0.7936805   0.6944385  -0.3733485
H   -1.1650589   1.4527668   0.0770597
H   -1.4976128   0.3854203  -0.9432944
O    3.1602615   1.2316627   1.4539410
H    3.8403406   1.9033078   1.4066486
H    2.3712296   1.7069969   1.7134355
O    0.6176369   1.8876227   2.0228851
H    0.3540107   1.3739968   2.7861288
H   -0.0962232   2.5122018   1.8957795
O    1.9439919  -2.0241906  -1.6836843
H    2.5466800  -2.2659340  -2.3866626
H    2.0318618  -1.0742108  -1.6083945
O   -1.0957029  -4.8345048   0.6257788
H   -0.3475355  -4.9800782   1.2044887
H   -1.4504022  -5.7091488   0.4675461
O   -1.9970392   2.6314215   1.1890771
H   -2.5246667   2.0474197   1.7335056
H   -2.5678369   3.3800909   1.0172186
O    1.9734936   0.5339319  -1.0754455
H    1.0757613   0.8032499  -0.8820659
H    2.4648751   0.7504921  -0.2832983
O   -1.3891574  -1.9991066   4.3748672
H   -1.8874006  -2.2807492   3.6078715
H   -2.0218157  -1.5192198   4.9090051
O    0.3725519   0.1694922   4.1671281
H   -0.2606661  -0.5406382   4.0641667
H    1.2162815  -0.2285729   3.9537838
O   -1.0680355   1.6565002   5.9526184
H   -0.3322651   1.2254935   5.5181918
H   -0.7512097   1.8386048   6.8371017
O   -3.0203870   0.4763867   2.4485443
H   -3.2259834   0.3828071   3.3785036
H   -3.7218255   0.0053407   1.9991548
O    1.1120509  -3.3454021   4.3815685
H    0.2786401  -2.9243034   4.5912193
H    1.7431976  -2.6266482   4.3516036
O   -0.7803523  -2.6797452  -1.2837712
H    0.1265729  -2.5471902  -1.5590294
H   -0.7702776  -3.5164063  -0.8192844
O    2.7190056  -1.0388854   3.2463134
H    3.2219199  -0.2534416   3.0318219
H    2.5651062  -1.4631447   2.4024116
O   -3.1279688   0.0409694   5.2552385
H   -3.8834517   0.0761757   5.8416321
H   -2.5067754   0.6672506   5.6263744
O   -2.3155776  -2.6734220   1.8127975
H   -3.0913520  -2.3404519   1.3620688
H   -2.1304221  -3.5096367   1.3858154
O   -0.3163125  -1.1057585   1.3917400
H    0.4798224  -1.6204666   1.1605898
H   -0.4912054  -0.4080446   0.7323514
H   -1.0921607  -1.6860043   1.5081878
64
   Energy =    -1177.0044907604  kJ/mol
O   -2.2726780   1.2403426   1.0292249
H   -2.3196418   2.1625347   1.2806357
H   -2.9825405   0.8224017   1.5163305
O    3.1151375  -2.3739389   1.1600399
H    3.8127382  -2.8769451   0.7402908
H    2.9334553  -2.8469068   1.9719168
O    2.4234920  -3.3018660   3.5334081
H    1.4803745  -3.4556095   3.5857865
H    2.5757424  -2.5481833   4.1031742
O   -1.4133285  -2.1916872  -0.9313412
H   -1.5838770  -1.3385724  -1.3300386
H   -1.6761006  -2.8252645  -1.5987105
O   -0.0335915  -0.6654039   4.2726220
H   -0.1689648  -1.6127806   4.2742632
H    0.8644801  -0.5508197   4.5827658
O   -0.9539743   3.1843326   4.1961028
H   -0.8274763   3.7822395   4.9325516
H   -0.0705785   2.8975686   3.9653875
O    1.4428274   2.5247982   3.2064099
H    1.8038922   1.6459567   3.0918631
H    1.2993291   2.8432485   2.3154279
O   -3.7847967  -0.2227883   2.7371201
H   -3.4198338   0.1220982   3.5518021
H   -4.7252151  -0.2854255   2.9030748
O   -1.8698895  -2.1279410   1.8562276
H   -2.6778581  -1.6728095   2.0926453
H   -1.9334638  -2.2536143   0.9096465
O    2.7114704  -0.6455335   4.6835569
H    3.1124565  -0.1931198   3.9416786
H    3.2321235  -0.3748675   5.4395407
O   -2.4001256   0.7847024   4.7837967
H   -2.0552574   1.6650842   4.6359960
H   -1.6224125   0.2355359   4.8809048
O    1.1969403   1.2713304  -1.0588965
H    2.1123617   1.5451204  -1.1126922
H    1.2343351   0.3708855  -0.7369463
O    0.7255040   3.3980363   0.6649415
H    0.6858993   2.6476283   0.0723450
H   -0.1863695   3.6683721   0.7710384
O    3.8757580   1.8535975  -0.1020769
H    3.8148628   2.7967793   0.0480932
H    4.7382390   1.7287960  -0.4975543
O    3.1396405   0.2688835   2.1712421
H    3.5219394   0.9039812   1.5659739
H    3.2408213  -0.5742110   1.7298746
O   -1.6198984   0.3969139  -1.6234439
H   -0.7826757   0.8262085  -1.7984166
H   -1.9533027   0.8319885  -0.8389678
O   -0.4355327  -3.3275571   3.7902655
H   -1.0216008  -3.1611532   3.0522376
H   -0.8860005  -3.9938715   4.3088744
O   -1.8925604   3.8473662   1.7276907
H   -2.4943463   4.5881012   1.6568620
H   -1.6493780   3.8234166   2.6529690
O    3.2576120   4.4529183   0.3936712
H    2.3031030   4.3864618   0.4123109
H    3.4348634   5.2032514  -0.1732799
O    0.9346137  -1.2790595   0.0625409
H    1.6428404  -1.8534888   0.3528808
H    0.2883815  -1.8706736  -0.3224629
O   -0.0662153   0.2307859   1.8569072
H   -0.9309220   0.5843340   1.5749999
H   -0.1189830  -0.1678002   2.7460250
H    0.2873363  -0.4030590   1.2046592
64
   Energy =    -1176.5970964014  kJ/mol
O    0.9481437   3.3158710  -0.3903887
H    1.8924276   3.4398506  -0.4842414
H    0.5651116   3.8611781  -1.0772496
O    0.7467418  -2.2539194  -3.0365911
H    0.1363225  -1.7217027  -3.5464781
H    0.1952318  -2.7074887  -2.3994389
O   -0.7669581  -0.2006358  -4.3211654
H   -1.0888958  -0.2120184  -5.2223190
H   -0.1724758   0.5486007  -4.2882011
O    3.6623455   2.9682705  -0.2943692
H    4.3307515   3.6200340  -0.0839200
H    3.5835218   2.4403272   0.4999317
O   -1.9367303   0.4841650  -1.9265574
H   -1.7618611   0.1862391  -2.8190327
H   -2.3840058  -0.2527457  -1.5109152
O   -2.5754763   2.9353400   1.5094053
H   -2.7614122   1.9974461   1.4689808
H   -3.3296381   3.3100830   1.9640029
O   -2.4405276   0.2844644   1.0005023
H   -1.6325170  -0.0122240   1.4187681
H   -2.8962704  -0.5219313   0.7599289
O   -0.4371411   4.2466347  -2.5042797
H   -0.5851399   5.1102877  -2.8890540
H   -1.2933709   3.9844486  -2.1666700
O    3.5162334   1.5883143  -2.6885602
H    4.3161420   1.6025443  -3.2137220
H    3.7427594   2.0699730  -1.8932350
O   -2.9818926  -1.8782386  -0.8031091
H   -3.7646191  -2.3562374  -1.0764360
H   -2.2903926  -2.5396070  -0.7866514
O   -2.5767888   3.1983667  -1.3624046
H   -2.5994017   3.2434255  -0.4067323
H   -2.5768385   2.2616742  -1.5585128
O    2.2686122  -1.0498917   1.1125691
H    2.0680073  -1.9629799   1.3172127
H    2.3835974  -1.0365880   0.1625940
O   -0.0327956  -0.0440000   2.2929358
H    0.7100673  -0.3219296   1.7574350
H    0.0705077   0.9040347   2.3729984
O   -0.7741038  -2.4432565   3.3092007
H   -0.5595371  -1.5113241   3.2729442
H   -0.7961553  -2.6482132   4.2437368
O   -0.7287055  -3.5483982  -0.9025191
H   -0.8641792  -4.4751246  -1.0991821
H   -0.2115369  -3.5471036  -0.0972947
O    3.0939713   1.5687108   1.9251363
H    2.3344375   1.9006099   2.4034696
H    2.9408509   0.6265972   1.8556578
O    0.7619274   1.8828285  -3.5377459
H    0.4055358   2.7551047  -3.3705020
H    1.7053115   1.9805272  -3.4099467
O    0.2205096   2.7231432   2.2702686
H   -0.6992028   2.9451900   2.4140585
H    0.4182615   3.0710554   1.4009571
O    0.8174454  -3.5191332   1.4171745
H    0.2689578  -3.2665034   2.1595967
H    1.2118363  -4.3499151   1.6819543
O    2.1713905  -0.5667013  -1.5968523
H    2.7567369  -0.0273666  -2.1282081
H    1.7931518  -1.1913441  -2.2154055
O    0.2778114   0.8618630  -0.7020709
H   -0.5664256   0.7350190  -1.1746807
H    0.9936978   0.3377165  -1.1082271
H    0.5161675   1.8066394  -0.6494454
64
   Energy =    -1176.0513029605  kJ/mol
O    4.2771595  -0.7777071   2.1149968
H    4.5544157  -1.6919243   2.0585418
H    4.8440002  -0.3164770   1.4970893
O   -0.3974722  -1.5976969  -1.8833955
H   -1.2213270  -1.2831193  -1.5117029
H    0.0548996  -0.8044887  -2.1698074
O    1.3474767   0.5938290  -2.3039302
H    2.1711462   0.1287404  -2.1586290
H    1.4801948   1.0658216  -3.1257940
O    4.3322321  -3.5703472   2.0015781
H    4.9714846  -4.1640343   2.3949522
H    3.5780206  -3.6060707   2.5895749
O    1.1084200   1.5445139   0.2738610
H    1.1048562   1.3876765  -0.6701944
H    0.1837608   1.6241276   0.5073528
O    2.9614611   1.9286552   3.8375281
H    2.0530275   2.2189953   3.7581410
H    3.3534042   2.5356950   4.4650108
O    0.3258673   2.3304456   3.3816860
H    0.0400762   1.4233459   3.2751737
H   -0.0123719   2.7809850   2.6080842
O    5.3080419   0.8117820   0.1174299
H    4.8098989   1.5779553   0.4014779
H    6.1703197   1.1577607  -0.1119760
O    3.5202893  -3.5536084  -0.6178968
H    3.8957412  -3.7245334   0.2456261
H    3.7656572  -4.3162023  -1.1414389
O   -1.5590532   1.5550927   0.9627539
H   -1.9737693   0.9723379   0.3269405
H   -1.9411916   1.3038672   1.8034127
O    3.6337331   2.6118536   1.1455992
H    3.5451287   2.4151247   2.0779608
H    2.7479814   2.5185755   0.7954643
O   -0.3299074  -2.7423970   2.4644831
H   -1.2816631  -2.8076953   2.3886646
H   -0.0090399  -2.8656900   1.5713459
O   -0.2293185  -0.3336965   3.8197771
H   -0.1524459  -1.0967338   3.2473123
H    0.4934530  -0.4254827   4.4402833
O   -2.7348030   0.3414417   3.3309548
H   -3.3205177   0.8040018   3.9299771
H   -1.9540592   0.1576240   3.8529714
O   -2.7012837  -0.6090799  -0.5209390
H   -3.5092518  -0.5319834  -1.0279843
H   -2.9341163  -1.1716676   0.2173938
O    2.2678935  -3.2507777   3.6694201
H    1.3455187  -3.3125280   3.4219066
H    2.3515377  -2.3854709   4.0695437
O    3.4170393  -0.7283742  -1.2438377
H    3.6459668  -1.6560740  -1.1907666
H    4.1982311  -0.2703755  -0.9342769
O    2.3358234  -0.6528884   4.8992322
H    2.6595796  -0.6476938   5.7997911
H    2.7595450   0.1000104   4.4875836
O   -3.0947514  -1.9820871   1.8911561
H   -3.1548674  -1.2373812   2.4891950
H   -3.8749452  -2.5037279   2.0783455
O    1.0058362  -2.6488566   0.0828201
H    1.7513740  -3.1353365  -0.2684091
H    0.5350718  -2.3396921  -0.6909044
O    1.8461905  -0.6369194   1.3834352
H    1.6140054   0.2050976   0.9483684
H    1.5766444  -1.4021973   0.8413280
H    2.7968404  -0.6734722   1.6004932
64
   Energy =    -1175.9848289131  kJ/mol
O    1.2032576   2.0935712  -1.5184631
H    0.8897727   1.9816423  -2.4157091
H    2.0822274   2.4594778  -1.6152916
O    3.6290783  -3.6245165  -0.7699342
H    3.2167922  -4.0309282  -0.0078968
H    2.9799772  -3.7098581  -1.4679570
O    1.6403601  -3.2921731  -2.7592305
H    1.5052350  -3.8663755  -3.5128113
H    1.9531234  -2.4703171  -3.1368323
O    3.8730442   2.7805803  -1.2177044
H    3.8217674   2.7112380  -0.2645970
H    4.2485710   3.6465818  -1.3754138
O   -0.2257695  -1.9876443  -1.2050923
H   -0.5159816  -2.3947131  -0.3890511
H    0.2721263  -2.6725320  -1.6510518
O   -1.9635293   1.6152106  -0.5806764
H   -2.8114830   2.0526266  -0.5065619
H   -2.0051828   0.9016868   0.0557198
O   -1.6217037  -0.6235547   0.9948606
H   -2.2842953  -0.9087645   1.6237319
H   -0.8822090  -0.3455442   1.5349615
O    0.4530147   1.1463260  -3.9772378
H   -0.3539225   0.7047037  -3.7132805
H    0.2402573   1.5531413  -4.8169322
O    4.8264714   0.4592982  -2.3180767
H    5.7218858   0.4804564  -2.6551771
H    4.6710157   1.3462969  -1.9941663
O   -0.2578981  -3.5795538   1.2017643
H   -0.9983903  -4.1747999   1.3166756
H   -0.2887227  -3.0074672   1.9683269
O   -1.5936102  -0.0433170  -2.8219091
H   -1.3121081  -0.8335664  -2.3613510
H   -1.8387980   0.5657087  -2.1256176
O    3.1231132  -0.1633534   2.2676199
H    3.5179138  -0.5584960   1.4905446
H    3.2018845  -0.8350719   2.9447022
O    0.4052936   0.4017015   2.4966878
H    0.3023565   1.3143060   2.2276002
H    1.3100521   0.1857881   2.2716442
O   -0.0564295  -2.1780988   3.4925518
H   -0.0586781  -1.2227278   3.4367624
H    0.8273560  -2.3992541   3.7855786
O    2.3067118  -4.5045708   1.5925148
H    2.3468911  -5.4438660   1.7712928
H    1.3781583  -4.3284589   1.4421014
O    3.3384737   2.5728513   1.3752232
H    2.4026660   2.7672638   1.4233777
H    3.4395435   1.7569320   1.8650312
O    2.3779626  -0.7485092  -3.2450313
H    1.8266763  -0.1030647  -3.6869997
H    3.2369486  -0.3306638  -3.1867260
O    0.4926969   2.8818729   1.1272300
H   -0.0433384   3.6454332   1.3405209
H    0.2866831   2.6921461   0.2121271
O    2.7581768  -2.6613591   3.6976091
H    3.2373994  -3.0124003   4.4479204
H    2.7875751  -3.3610980   3.0454186
O    3.7993832  -1.0494137  -0.2444266
H    3.8235674  -1.9820611  -0.4575823
H    4.3473342  -0.6365204  -0.9115998
O    1.4205277  -0.2059860  -0.4344364
H    0.7994060  -0.8720595  -0.7847786
H    2.3380770  -0.5379849  -0.4425271
H    1.3447296   0.6382989  -0.9177823
64
   Energy =    -1175.9576221335  kJ/mol
O   -2.2900357   2.3165174   0.8301189
H   -2.2555397   3.1273836   1.3372257
H   -2.9912750   1.8084114   1.2374799
O    2.7842778  -1.5620044  -0.5893226
H    3.3857787  -1.9734324  -1.2096249
H    2.6201748  -2.2367079   0.0692339
O    2.1630279  -3.0672505   1.4989433
H    1.2126491  -3.1545785   1.5696912
H    2.4104991  -2.5246730   2.2474210
O   -1.7646056  -0.3170805  -2.1314965
H   -1.8767226   0.6275679  -2.2359975
H   -2.0964690  -0.6898726  -2.9480405
O   -0.1163380  -0.6140917   3.1750255
H   -0.3061707  -1.5037227   2.8777521
H    0.8061753  -0.6375469   3.4285415
O   -0.6910396   3.1364030   4.2282713
H   -1.1968298   2.3410203   4.3937822
H    0.1663681   2.8206400   3.9436715
O    1.8038664   2.3477030   3.2628934
H    1.8044903   1.8466579   2.4475379
H    2.2288993   3.1747432   3.0366130
O   -3.8198699   0.4470323   2.1973554
H   -3.4103180   0.4572844   3.0622331
H   -4.7595314   0.4230347   2.3771101
O   -2.0945818  -1.1416887   0.5358876
H   -2.8689583  -0.7571413   0.9461505
H   -2.1880142  -0.9350406  -0.3938533
O    2.5853147  -0.8797042   3.3602447
H    3.0791141  -0.7492342   4.1695599
H    2.9335090  -0.2224021   2.7581102
O   -2.1654781   0.6170666   4.4352894
H   -2.4029889   0.3769560   5.3307148
H   -1.4246556   0.0495779   4.2231811
O    1.0968553   2.8488383  -1.3330642
H    2.0132900   3.1065673  -1.2352147
H    1.1146028   1.8920294  -1.3257807
O    0.5378346   4.9079531   0.5607492
H    0.5064390   4.1467487  -0.0184169
H   -0.2453439   4.8279066   1.1048771
O    3.7776416   3.0272036  -0.1118190
H    3.6278006   3.6930096   0.5590770
H    4.6384894   3.2391781  -0.4721787
O    3.0011398   0.6250655   1.1461256
H    3.4426512   1.3938642   0.7857544
H    3.1017394  -0.0471642   0.4724505
O   -1.7920734   2.3533571  -1.9855454
H   -0.9358779   2.7742140  -2.0607790
H   -2.0725063   2.5384554  -1.0894722
O   -0.6863061  -2.9652760   1.9150781
H   -1.2761228  -2.5551418   1.2828144
H   -1.1498256  -3.7525830   2.1999440
O   -1.7117498   4.5048438   2.2342591
H   -2.2396821   5.2558302   2.5047368
H   -1.3797332   4.1375287   3.0532193
O    2.8115852   4.6095375   1.8908948
H    3.1795675   5.4251779   2.2302634
H    1.9916129   4.8718540   1.4729392
O    0.6928903   0.0756899  -1.0585014
H    1.3481128  -0.6203413  -1.0129460
H   -0.0234452  -0.3021186  -1.5683791
O   -0.1179351   1.0161251   1.1714733
H   -0.1909953   0.3452480   1.8762936
H    0.1836711   0.6181585   0.3331166
H   -0.9577387   1.4986810   1.0529181
64
   Energy =    -1174.4349480851  kJ/mol
O    0.6681159  -2.3543831  -2.2412794
H    0.3777656  -2.5912467  -3.1218722
H    0.2255808  -2.9787496  -1.6666662
O   -3.0206246   2.5107502  -1.0959168
H   -2.9386913   2.4517626  -2.0475778
H   -2.4529342   3.2412380  -0.8510361
O   -2.5296701   1.7908376  -3.8108133
H   -3.0791041   2.0412006  -4.5533037
H   -2.6290423   0.8410661  -3.7482789
O   -0.4793045  -3.4249644  -0.0108907
H    0.1011239  -2.8981541   0.5381311
H   -0.4178151  -4.3079077   0.3530895
O    0.2088902   1.7712832  -3.4786504
H   -0.6883127   1.9604361  -3.7526930
H    0.5041670   2.5755860  -3.0523174
O    4.0072530  -0.3898859  -3.7076187
H    3.9988030   0.5444090  -3.5005609
H    4.8015624  -0.5133836  -4.2269184
O    3.4524998   2.1359431  -2.8300003
H    2.9066417   1.9447851  -2.0675380
H    2.9585108   2.7929300  -3.3200966
O   -0.2426004  -2.2340580  -4.7743005
H   -0.2941277  -2.8214384  -5.5280779
H    0.3800575  -1.5574345  -5.0394968
O   -2.8441153  -2.1819088  -0.7747488
H   -2.1346523  -2.7140634  -0.4151309
H   -3.6432915  -2.6370054  -0.5100683
O    1.0347507   3.9906021  -2.1284665
H    1.7115613   3.9514128  -1.4530091
H    0.2591109   4.3164266  -1.6723168
O    1.4992114  -0.2490997  -5.0786790
H    1.1975806   0.5658008  -4.6776711
H    2.3675016  -0.3941829  -4.7033470
O    0.3757464   0.8547562   1.3528974
H   -0.5325499   0.7552681   1.0683781
H    0.3990923   1.7071327   1.7873632
O    2.5433631   1.1832521  -0.3920374
H    1.6977301   1.0636751   0.0397699
H    2.8332863   0.2956781  -0.6018187
O    2.8019101   3.7617715   0.1588444
H    3.0878038   2.8519162   0.0796017
H    3.6142056   4.2640555   0.2199833
O   -1.1222216   4.5288687  -0.3387274
H   -0.6607410   4.3192165   0.4730194
H   -1.4834931   5.4025849  -0.1905580
O    1.3255404  -1.8539081   1.2215983
H    2.1410047  -1.7675467   0.7282312
H    1.1064135  -0.9592993   1.4814248
O   -2.2241835  -0.8522159  -3.3061267
H   -1.7217574  -1.4191602  -3.8909287
H   -2.5507295  -1.4394776  -2.6246998
O    3.1198079  -1.4330622  -1.1704052
H    2.3871863  -1.8237624  -1.6462940
H    3.7776836  -1.2592894  -1.8433495
O    0.5589566   3.7108162   1.7633010
H    1.4224497   3.8395074   1.3712941
H    0.6102546   4.1568113   2.6084685
O   -1.9205614   0.3378304  -0.0980631
H   -2.4479868   1.0677486  -0.4219352
H   -2.4886513  -0.4270681  -0.1878142
O    0.0813608   0.0529236  -1.6133686
H    0.0973733   0.6815766  -2.3595084
H   -0.7423154   0.1366068  -1.0968996
H    0.2164441  -0.8638080  -1.9192140
64
   Energy =    -1173.8208168571  kJ/mol
O    1.1566702  -2.8133339  -1.1081804
H    0.6730067  -3.4687467  -0.6058310
H    0.9000622  -2.9699936  -2.0167294
O   -3.2561444   1.5562196   0.1249010
H   -4.1829681   1.7395910   0.2772951
H   -3.1746567   1.5072723  -0.8273675
O   -2.4974286   1.0993679  -2.4617235
H   -2.4462152   0.1439715  -2.4828441
H   -2.9832380   1.3311591  -3.2529967
O   -0.2409737  -4.2102554   0.8295028
H    0.2353726  -3.7739271   1.5355929
H   -0.1558177  -5.1434994   1.0235527
O    0.2993854   1.2564595  -2.2355494
H   -0.6104106   1.5272064  -2.3572817
H    0.7241927   2.0153768  -1.8362567
O    3.6992276  -1.1151196  -2.4060091
H    4.5575988  -1.1849381  -2.8233526
H    3.6941407  -0.2429206  -2.0121890
O    3.0611102   1.2885228  -1.2592348
H    3.6222211   2.0636603  -1.2462836
H    2.9531648   1.0550299  -0.3374538
O    0.0402495  -2.7254788  -3.6069267
H   -0.0093415  -3.3319088  -4.3455976
H    0.5371609  -1.9793701  -3.9419673
O   -2.6102846  -2.9825210   0.2850838
H   -3.3938503  -3.4479281   0.5770977
H   -1.8838230  -3.5474223   0.5477458
O    0.7776037   3.4974655  -0.6359997
H    0.9644155   4.3747325  -0.9696990
H    1.4483823   3.3460522   0.0295688
O    1.4977109  -0.5951340  -4.0793891
H    1.1449887   0.1710534  -3.6272882
H    2.3199802  -0.7830630  -3.6272751
O    0.5294496  -0.1287401   2.7325435
H   -0.3442940  -0.1794791   2.3454402
H    0.5268192   0.6924114   3.2240254
O    2.8844910   0.3720766   1.2944398
H    2.0152138   0.1878156   1.6497652
H    3.2692768  -0.4908152   1.1420948
O    2.4512442   3.1521084   1.4664933
H    1.8403029   3.1544129   2.2031049
H    2.9148253   2.3182845   1.5418683
O   -1.3018764   3.3265848   1.3038839
H   -0.7063218   3.4616732   0.5670548
H   -2.0194393   2.8080457   0.9404670
O    1.3102954  -2.8766125   2.5004076
H    1.0735271  -2.0119316   2.8352494
H    2.1068511  -2.7269912   1.9915228
O   -1.9482440  -1.4949110  -2.0994576
H   -2.3077866  -2.1302953  -1.4806949
H   -1.4160018  -2.0180811  -2.6985090
O    3.3832601  -2.3240461   0.5866993
H    2.9860615  -2.4299162  -0.2775206
H    4.2606967  -2.6948067   0.4945425
O    0.3578751   2.6198310   3.3244053
H    0.1876886   3.1059457   4.1309909
H   -0.3492254   2.8794099   2.7340842
O   -1.7205865  -0.5085681   1.0823762
H   -2.1836603  -1.3329016   0.9344301
H   -2.3450994   0.1677544   0.8207987
O    0.3711509  -0.4925769  -0.4033612
H    0.3236767   0.1482883  -1.1376796
H   -0.4644535  -0.5175672   0.0999543
H    0.6190451  -1.3805111  -0.7232158
64
   Energy =    -1173.4201184425  kJ/mol
O   -0.6598232  -0.4397340  -1.4107562
H   -1.3725814  -0.8272305  -0.9031406
H   -0.8236503  -0.7236458  -2.3098702
O    5.4540589  -1.8844616  -1.4705345
H    5.5224398  -2.4438258  -0.6970444
H    4.9766297  -1.1125944  -1.1669991
O    3.9376417  -2.8281667  -3.4427501
H    4.6134966  -2.5328207  -2.8329615
H    4.4221169  -3.2513412  -4.1513109
O    0.5466599   1.9657186  -0.5652512
H   -0.0614886   1.3654040  -0.9960981
H    1.2410238   2.1065192  -1.2085903
O    2.0056975  -3.7179245  -1.7701542
H    2.3854651  -4.2006567  -1.0362622
H    2.7288128  -3.6129239  -2.3881593
O   -2.2698850  -4.2345261  -0.8694431
H   -1.5918871  -4.5693642  -0.2828823
H   -2.9395580  -4.9181421  -0.8770879
O   -0.1330793  -4.5981075   0.7049836
H    0.6778435  -5.0363569   0.4477035
H    0.1358535  -3.7069363   0.9271102
O   -0.5530447  -1.4468071  -3.9475074
H   -0.6097662  -2.3885823  -3.7872159
H   -1.0872146  -1.3037555  -4.7285644
O    2.7230182   1.7751407  -2.4795520
H    2.5093933   1.0594575  -3.0778941
H    3.1282278   2.4401164  -3.0358466
O    2.8724842  -4.7409876   0.6379042
H    2.5617510  -4.3068399   1.4321409
H    3.8188730  -4.5989054   0.6413911
O   -0.5166092  -3.9664327  -3.1214790
H   -1.1869877  -4.1129777  -2.4544194
H    0.3125115  -4.0852988  -2.6585741
O    3.7782532   0.5548746   2.1382679
H    4.2456226   1.2355066   2.6221658
H    4.0575143  -0.2644343   2.5464313
O   -0.0180575  -2.0431847   1.8715100
H    0.3163983  -1.1586181   1.7247706
H   -0.9690892  -1.9525246   1.8152007
O    4.3386248  -2.0349601   3.0795248
H    4.7368456  -2.0935792   3.9477617
H    3.4859468  -2.4582567   3.1775632
O    5.4421865  -3.5237315   0.9246462
H    6.2813290  -3.9356784   1.1295630
H    5.2332717  -3.0054344   1.7015464
O    0.9083968   0.4867485   1.7555109
H    1.8191228   0.5989588   2.0272429
H    0.8109642   1.0641805   0.9985892
O    2.0887245  -0.6448202  -3.4517575
H    2.7121021  -1.3297338  -3.6928900
H    1.2588104  -0.9306802  -3.8330422
O   -2.4745631  -1.7190686   0.2631736
H   -3.3532378  -1.3686805   0.4081226
H   -2.6212951  -2.5873882  -0.1114490
O    1.9702872  -3.4072451   3.0174820
H    1.7064773  -4.0184138   3.7050344
H    1.1740306  -2.9170153   2.8137629
O    3.6199722   0.0642052  -0.5787759
H    3.7271931   0.4287945   0.2995347
H    3.4606263   0.8252630  -1.1366749
O    1.5512608  -1.4857159  -0.6420493
H    1.7378520  -2.3044531  -1.1390793
H    2.3060382  -0.8683923  -0.6795748
H    0.7300158  -1.0609620  -0.9540211
64
   Energy =    -1173.1891426507  kJ/mol
O   -1.4904483  -2.8912584  -3.0100411
H   -0.9503497  -3.6564899  -3.2064220
H   -2.3837564  -3.1704071  -3.2098608
O   -1.4235311  -3.3019474   3.1430128
H   -2.3069419  -3.6508023   3.0258086
H   -1.5322836  -2.3523391   3.0953865
O   -3.9547593  -3.6382413   1.9548124
H   -4.8092113  -3.9288680   2.2730878
H   -3.8139821  -4.1406352   1.1525447
O    0.5330391  -4.7245861  -2.9727926
H    0.9311137  -5.1808743  -3.7138655
H    1.1641159  -4.0425267  -2.7439077
O   -3.3574683  -1.2863942   0.5549631
H   -2.9683621  -0.5526852   1.0304826
H   -3.6504519  -1.8876083   1.2394727
O   -2.4981631   0.9910911  -2.5917367
H   -2.8485369   1.8054069  -2.9522629
H   -2.3235481   1.1912899  -1.6723449
O   -1.8617960   1.0213383   0.1198693
H   -1.8025959   1.8156280   0.6503884
H   -0.9624155   0.6979818   0.0708135
O   -4.1281831  -3.4503383  -2.8789639
H   -4.7872281  -3.7467263  -3.5063912
H   -4.4039326  -2.5652373  -2.6414569
O   -0.6733622  -6.0184200  -0.8406956
H   -0.4841537  -6.9553300  -0.7932485
H   -0.1657457  -5.7087997  -1.5905702
O   -1.8501574  -0.5946805   2.9152421
H   -2.1565046  -0.1875160   3.7253160
H   -1.0184434  -0.1599673   2.7278187
O   -4.5151379  -0.9779185  -2.0144578
H   -3.9117559  -0.3258622  -2.3702723
H   -4.3418834  -0.9768006  -1.0732708
O    1.9408267  -2.1922797   0.4209409
H    2.4330921  -1.9479838   1.2044238
H    1.3969026  -2.9288428   0.6992801
O    0.6585921   0.1440864  -0.3596146
H    0.9821306  -0.7038527  -0.0560141
H    0.5109580   0.0228022  -1.2973489
O    0.5549153   0.5588295   2.5047846
H    0.7965371   0.7520430   1.5991695
H    1.2288601  -0.0489725   2.8084726
O    1.0986220  -3.5677584   4.3003102
H    0.1539723  -3.5846163   4.1479818
H    1.1998383  -3.8448828   5.2106994
O    2.0503072  -2.6075264  -2.3748638
H    2.2493546  -2.4280617  -1.4561561
H    1.7130216  -1.7784922  -2.7136734
O   -3.1771804  -4.6036600  -0.4649954
H   -3.6123782  -4.3790502  -1.2871904
H   -2.5047917  -5.2372160  -0.7146984
O    0.0099666  -0.4679495  -3.0645933
H   -0.5755529  -1.2153021  -3.1849358
H   -0.5365529   0.2965754  -3.2453402
O    2.4453158  -1.4656205   3.1110394
H    3.2489659  -1.2625790   3.5893406
H    2.0394265  -2.1721961   3.6128920
O   -0.0989084  -3.9684572   0.8945523
H   -0.5416454  -3.9361392   1.7423676
H   -0.2697687  -4.8517040   0.5681584
O   -1.2880343  -2.2518959  -0.5526429
H   -1.4231212  -2.5476384  -1.4726829
H   -2.1226259  -1.9407360  -0.1541181
H   -0.8764480  -2.9522109  -0.0119571
64
   Energy =    -1172.3773865745  kJ/mol
O    0.1129469   1.6258404   3.1415412
H    1.0399707   1.3881894   3.1418318
H    0.0406727   2.3109350   3.8058251
O   -0.0722484   4.6595022  -2.0484344
H   -0.8587394   4.1197831  -2.1258067
H   -0.3106913   5.3426148  -1.4220532
O   -0.5906139   6.3070426   0.2664508
H   -0.5824634   7.2613467   0.3377846
H    0.0488587   6.0125120   0.9146619
O    2.5688655   0.7052910   2.3848441
H    3.1933604   0.1977862   2.9028172
H    2.1750982   0.0667518   1.7906503
O   -2.4077748   4.3664297   0.8945562
H   -3.0659596   4.2749552   0.2058789
H   -1.9649149   5.1910401   0.6951971
O   -3.9025924   1.0113283   2.8371367
H   -4.2296438   1.1463454   1.9479466
H   -4.6708018   0.7337177   3.3357727
O   -4.5555813   1.2809193   0.1993596
H   -4.6742625   2.1433233  -0.1981644
H   -3.8855816   0.8590688  -0.3382219
O   -0.4323514   3.9025950   4.4643961
H   -0.3648759   4.1878031   5.3754145
H   -1.3732393   3.8669728   4.2931880
O    3.0735321   3.1907539   1.2760104
H    3.9955801   3.4449738   1.2435899
H    3.0805780   2.3095615   1.6492416
O   -4.1764563   3.7848108  -1.1454415
H   -3.6101104   3.4477912  -1.8393590
H   -4.8248420   4.3193820  -1.6033508
O   -2.9190338   3.6095712   3.5813026
H   -3.2572239   2.7236278   3.4525278
H   -2.9449344   4.0052415   2.7103116
O    0.5966635   0.2421844  -1.6798116
H    0.9526872   1.1232698  -1.5667332
H    0.3270674   0.2082772  -2.5974278
O   -1.9373241   0.1607314  -0.6091875
H   -1.0401668   0.1414087  -0.9417334
H   -1.8448621   0.0517702   0.3370838
O   -2.9857086  -1.0819359  -2.8342348
H   -2.7544356  -0.9653702  -1.9129441
H   -3.1738310  -2.0165185  -2.9180003
O   -2.0553847   2.5597383  -2.2103470
H   -2.0215701   1.8997894  -1.5181221
H   -1.8522631   2.0775743  -3.0116651
O    1.1611448  -0.9842203   0.8461770
H    1.0424731  -0.7959579  -0.0845891
H    0.2779902  -1.1608053   1.1697616
O    0.7859091   4.7997338   2.0382375
H    1.6428764   4.3770110   1.9856655
H    0.5056242   4.6622122   2.9428808
O   -1.5394350  -0.3820631   2.0842792
H   -1.0409345   0.2423162   2.6110609
H   -2.4333022  -0.3197321   2.4203854
O   -1.1355208   0.5576317  -3.9486616
H   -1.0088599   0.5589799  -4.8972429
H   -1.7856512  -0.1274801  -3.7943779
O    1.2547459   2.7887508  -0.7692497
H    1.0095623   3.5589433  -1.2816360
H    2.0385089   3.0583845  -0.2908520
O   -0.6600977   2.4710735   0.8595713
H   -1.2767872   3.2264567   0.8952920
H    0.0872621   2.6516605   0.2587158
H   -0.3472614   2.2263568   1.7508809
64
   Energy =    -1172.2562029726  kJ/mol
O   -1.1354020   1.7487019   2.1822751
H   -0.8342837   0.9443268   2.6043648
H   -0.6789210   2.4492936   2.6477293
O    2.2114565   1.5648568  -3.0951192
H    2.4460545   2.3941373  -2.6790558
H    2.9494932   1.3685312  -3.6718421
O    2.4833965   3.7953927  -1.4953509
H    3.1728740   4.4581040  -1.5312094
H    2.5132729   3.4664231  -0.5971651
O   -0.4166634  -0.8588006   2.5393401
H   -0.5426637  -1.4485236   3.2824431
H   -1.0903202  -1.1175416   1.9107775
O   -0.2818661   4.1221926  -1.2574073
H   -0.8154008   4.0259623  -2.0460337
H    0.6088957   4.2472624  -1.5841367
O   -3.9746995   4.5069717   0.4435221
H   -4.6867803   5.0058554   0.8434060
H   -3.9997047   4.7522171  -0.4811837
O   -3.7903579   5.2574210  -2.1951223
H   -3.2658027   4.6914925  -2.7611770
H   -4.5137884   5.5478541  -2.7502334
O    0.2423709   3.9818562   2.7436280
H   -0.3106888   4.5711926   2.2311255
H    0.4483245   4.4755745   3.5371497
O    2.0568853  -0.1803654   1.4726663
H    2.7807029  -0.6909307   1.8349678
H    1.2757019  -0.5404398   1.8921305
O   -2.0029528   3.3839422  -3.1122866
H   -1.5206605   3.0234608  -3.8561270
H   -2.3903763   2.6204111  -2.6847651
O   -1.2957373   5.3349253   1.0768139
H   -0.9565219   5.1679294   0.1976685
H   -2.2278889   5.1264105   1.0179400
O   -1.3460653  -0.9850352  -1.8527255
H   -0.4086525  -0.8258394  -1.7442575
H   -1.4471342  -1.2007466  -2.7796046
O   -3.0874139   1.1868468  -1.8854240
H   -3.3115086   1.3860054  -0.9765958
H   -2.4027846   0.5210519  -1.8233659
O   -4.2044171   0.2835646  -4.2221556
H   -4.1230717   0.6002877  -3.3227554
H   -5.0465968  -0.1705447  -4.2413750
O   -0.3650297   1.7839784  -4.6489493
H   -0.7413739   0.9069684  -4.7201510
H    0.4658849   1.6522037  -4.1928049
O   -2.3910284  -1.2198094   0.7547539
H   -2.1685904  -1.3247788  -0.1700996
H   -3.0913424  -0.5675995   0.7605730
O    2.0309481   2.7069152   0.9498531
H    2.1519240   1.8307003   1.3151798
H    1.5664506   3.1897547   1.6331974
O   -3.6380602   1.7010889   0.7912782
H   -2.9052245   1.7969919   1.3992302
H   -4.0024496   2.5826011   0.7137680
O   -1.7321838  -0.7686207  -4.6101042
H   -2.6496070  -0.4969262  -4.6292882
H   -1.6453616  -1.3726452  -5.3473068
O    1.1364976   0.0726453  -1.1008621
H    1.7184697   0.4729301  -1.7465647
H    1.7076995  -0.1424419  -0.3637616
O   -0.5761293   1.8044795  -0.3007606
H   -0.7143102   1.7977008   0.6651823
H   -0.3964891   2.7064597  -0.6268694
H    0.1315855   1.1855456  -0.5620003
64
   Energy =    -1171.1165807052  kJ/mol
O    3.9293233  -1.1893462   1.1163514
H    4.0221127  -2.1356844   1.0082523
H    4.3177716  -0.8181547   0.3244069
O   -2.4884483  -1.8834798  -0.2286981
H   -2.6250426  -0.9991842  -0.5681308
H   -2.8710216  -1.8655982   0.6483248
O    0.0330168   0.9453172  -2.3432603
H    0.6351260   0.2015347  -2.3534281
H    0.2328405   1.4267703  -3.1458340
O    3.5355356  -3.9389773   1.0820842
H    4.1921700  -4.6192338   1.2301840
H    3.0539341  -3.8866214   1.9074146
O    0.8913116   1.6822366   0.2073135
H    0.5193337   1.6091282  -0.6714009
H    0.1561182   1.9519286   0.7574118
O    3.4395884   1.5832063   3.2896072
H    2.5624021   1.9624156   3.3405560
H    3.9846767   2.1678821   3.8158052
O    0.7907851   2.0663926   3.0308899
H    0.1464878   2.7515694   3.2077092
H    0.3774772   1.2619035   3.3436600
O    4.4213361   0.2938745  -1.1398587
H    4.2306452   1.1050592  -0.6692552
H    5.1974663   0.4961360  -1.6619347
O    1.9441648  -3.7015688  -1.1534009
H    2.5284077  -3.9418162  -0.4345180
H    1.9261807  -4.4750282  -1.7166844
O   -1.6805990   2.0167964   1.1921502
H   -2.0086677   1.5044148   1.9308567
H   -2.1575954   1.6783077   0.4346866
O    3.6273395   2.2730030   0.4534737
H    3.7650822   2.0258977   1.3677041
H    2.6767899   2.3369192   0.3628018
O   -0.4385653  -2.7767049   3.0174689
H   -1.3784852  -2.8759395   3.1676503
H   -0.3400091  -2.8342708   2.0672984
O   -0.0339808  -0.3202062   4.1608034
H   -0.0964039  -1.1341613   3.6613721
H    0.7705121  -0.4127182   4.6707877
O   -2.5299925   0.5236419   3.5971358
H   -3.0876282   0.9984759   4.2131117
H   -1.7445301   0.3097802   4.1002891
O   -2.5218238   0.7474967  -1.2497693
H   -1.7235883   0.7802787  -1.7766438
H   -3.2174324   1.0122071  -1.8513575
O    2.2970328  -3.4558844   3.3961094
H    1.3420146  -3.4801503   3.4527013
H    2.5354271  -2.5920777   3.7320519
O    1.9593377  -0.8827625  -1.8586929
H    2.0745995  -1.8311994  -1.8036162
H    2.8436227  -0.5279900  -1.7690950
O    2.7295025  -0.8611217   4.5827744
H    3.1186856  -0.1443022   4.0822171
H    3.2907309  -0.9482987   5.3530174
O   -3.1913033  -2.0026139   2.5490763
H   -3.1414281  -1.1394404   2.9593142
H   -4.0524780  -2.3373721   2.7984080
O   -0.0133430  -2.5165385   0.3520312
H    0.4244593  -3.0555395  -0.3064962
H   -0.8587285  -2.2983862  -0.0398670
O    1.4597917  -0.6002018   1.1601135
H    1.2697462   0.2632374   0.7471474
H    0.9182053  -1.3091360   0.7647881
H    2.4109276  -0.8133632   1.1144162
64
   Energy =    -1170.7053792912  kJ/mol
O   -2.4376725   0.7564270  -0.3508424
H   -2.3470629   1.3139465  -1.1233792
H   -3.0601993   0.0793713  -0.6152419
O    3.0306085  -2.0904182  -1.0713238
H    3.3725966  -1.8464582  -0.2114523
H    2.4300463  -2.8141541  -0.8941724
O    0.6990801  -3.7907810  -1.0117210
H    0.6677338  -4.6940450  -1.3263363
H    0.0899911  -3.3179893  -1.5785807
O   -1.3858574   2.5180821  -2.1699941
H   -1.8062154   3.2769980  -2.5739706
H   -0.8095092   2.8899898  -1.5026421
O   -0.2983487  -2.6081682   1.2623190
H    0.0241023  -3.2281927   0.6085253
H    0.2984378  -2.7091216   2.0036054
O   -2.8267449  -0.0589673   3.6540023
H   -2.0274985  -0.2681111   4.1370296
H   -3.5230853  -0.1106862   4.3084384
O   -0.2258702  -0.5207731   4.4902722
H    0.1511030  -0.2049673   5.3112528
H    0.1694708   0.0319492   3.8164363
O   -3.6613777  -1.5930737  -0.8135188
H   -3.5851579  -1.9013568   0.0892565
H   -4.5374514  -1.8646452  -1.0866400
O   -0.3302070   0.3490212  -3.5528389
H   -0.6810633   1.1861084  -3.2494642
H   -0.2260560   0.4607535  -4.4975715
O    3.4968997  -1.0260181   3.7779196
H    3.1393858  -0.2577299   4.2226312
H    4.1367576  -1.3833643   4.3933356
O   -3.0544384  -2.2079390   1.6942368
H   -2.1520711  -2.5264267   1.6819873
H   -3.0509404  -1.5019048   2.3402668
O    2.3271522   1.6684295   0.5041249
H    3.1410488   1.2700733   0.8119169
H    2.1407082   1.2247770  -0.3230765
O    0.6955051   1.3809547   2.7359579
H    1.2029186   1.3165564   1.9271095
H   -0.1655922   1.6899139   2.4550542
O    4.1319197  -0.5151915   1.1050153
H    4.0196537  -0.7069137   2.0358699
H    5.0800950  -0.4932360   0.9772154
O    1.1763683  -2.7268474   3.4586154
H    2.0345008  -2.3032592   3.4643510
H    0.6283083  -2.1660645   4.0072538
O    0.0099700   3.3985162  -0.0106277
H    0.8911440   3.1290005   0.2477229
H   -0.4989046   3.3629052   0.7990819
O   -1.1030922  -2.0084989  -2.0321762
H   -1.0241459  -1.3058283  -2.6770582
H   -2.0252430  -1.9970491  -1.7765242
O   -1.8650631   2.1336969   2.0256399
H   -2.3184748   1.7348205   2.7680459
H   -2.2223790   1.6872572   1.2582623
O    2.2042605   1.1431994   4.9374815
H    2.6333467   1.8401927   5.4334015
H    1.7577036   1.5970272   4.2230036
O    1.5492744   0.0146167  -1.5592234
H    1.1330719   0.0494430  -2.4202773
H    2.1012213  -0.7665364  -1.5909357
O   -0.1764520  -0.2838244   0.2666241
H   -1.0548715   0.0486677   0.0020228
H   -0.2332633  -1.1901376   0.6237718
H    0.4590984  -0.2330621  -0.4720805
64
   Energy =    -1166.8213744079  kJ/mol
O   -0.4295442  -0.4744510   4.2159147
H   -0.1113847  -0.2510053   5.0903847
H    0.1108751  -1.2168566   3.9464114
O    2.5584497   3.9323059   0.8709929
H    3.3721571   4.2897077   0.5160345
H    2.5448796   4.2254122   1.7819022
O    2.1463734   4.3240735   3.5544504
H    2.3409626   3.4692681   3.9382393
H    2.6044161   4.9491068   4.1160387
O    0.8802537  -2.2771404   2.6477876
H    0.2135517  -2.1778176   1.9684536
H    0.9811429  -3.2234729   2.7484228
O   -0.6248826   3.7744268   3.5867626
H    0.2076570   4.2463501   3.5909492
H   -1.1539177   4.2269822   2.9301297
O   -4.1285510   1.0232302   5.0632796
H   -4.2630025   1.7968720   4.5162398
H   -4.8832907   1.0112315   5.6515613
O   -3.5139424   3.0777280   3.4055063
H   -3.2440808   2.6927511   2.5719484
H   -3.6996712   3.9933108   3.1979875
O    0.4563858   0.8959616   6.3498412
H   -0.2895093   1.4954199   6.3379424
H    0.6190168   0.7337144   7.2788613
O    2.9649795  -0.4767943   2.5597557
H    3.8269284  -0.8778165   2.4498624
H    2.3533877  -1.2125182   2.5370158
O   -1.8936987   4.9587436   1.5141637
H   -1.1687088   5.0871407   0.9028086
H   -2.5752384   4.5352755   0.9925991
O   -1.6656699   2.3970104   5.9063833
H   -2.4750536   1.9159394   5.7351525
H   -1.5784758   2.9924706   5.1622895
O   -0.7424517   0.7000910  -0.3312470
H    0.1686096   0.9220712  -0.1400838
H   -0.9698626   1.2466010  -1.0832193
O   -2.9561411   1.4077759   1.2613998
H   -2.0967658   1.2674863   0.8643554
H   -3.0892715   0.6434138   1.8216480
O   -3.6594521   3.4554980  -0.2823608
H   -3.7823005   2.6180713   0.1642667
H   -4.5363995   3.7018026  -0.5758713
O    0.1070365   4.9092939  -0.3782276
H    0.9500708   4.5777356  -0.0696608
H   -0.2057494   4.2401960  -0.9867703
O   -1.1616195  -1.8047573   0.9909905
H   -1.1115432  -1.0783504   0.3699618
H   -1.9696182  -1.6477765   1.4791979
O    2.2291017   1.7432903   4.3346813
H    1.7680493   1.4422232   5.1173949
H    2.5964859   0.9470410   3.9514486
O   -2.9891533  -0.7128620   3.0651220
H   -3.7170120  -0.4772021   3.6400457
H   -2.2119603  -0.6362222   3.6182482
O   -1.4230911   2.9505274  -1.8962445
H   -2.2704623   3.1851285  -1.5183879
H   -1.5404868   3.0660993  -2.8389601
O    1.6924381   1.3511019   0.9469935
H    2.1502745   2.1885317   0.8766490
H    2.3348373   0.7584363   1.3367652
O   -0.2601865   1.4969117   2.5973894
H    0.5340916   1.4651226   2.0314411
H   -0.2492582   0.7843884   3.2640053
H   -0.3624572   2.3724370   3.0159366
64
   Energy =    -1165.3737743689  kJ/mol
O    3.5936212  -3.0022419   1.7324870
H    3.6269363  -3.9499808   1.6039085
H    4.1008005  -2.6433781   1.0045878
O   -2.0014924  -2.1421436  -0.0775849
H   -2.7835903  -1.6246967   0.1132626
H   -1.5176867  -1.6190250  -0.7164356
O   -0.1273409  -0.8914821  -1.8083063
H   -0.2425318  -0.4791201  -2.6641917
H    0.6146774  -1.4843705  -1.9255394
O    2.8362340  -5.6711745   1.4401535
H    2.0559942  -5.6421619   1.9935389
H    3.3214385  -6.4358862   1.7494169
O    0.7101636  -0.0010531   0.6426119
H    0.3798037  -0.0618943  -0.2534974
H   -0.0221200   0.3562444   1.1445586
O    3.6998187   1.1178164   3.4152925
H    2.8450993   1.5336594   3.5265606
H    4.3111414   1.7023407   3.8630280
O    1.0585870   1.7256797   3.5044078
H    0.5882103   2.1688221   2.7985595
H    0.7022541   0.8375066   3.5095703
O    4.4072840  -1.5418342  -0.4070087
H    4.1773396  -0.6777947  -0.0658158
H    5.2457662  -1.4098941  -0.8490388
O    1.7941691  -5.3359711  -1.1114856
H    2.2377564  -5.6313490  -0.3166061
H    1.8744161  -6.0714919  -1.7184624
O   -1.4476760   1.0963313   1.9020938
H   -2.2520410   0.7922106   1.4821429
H   -1.5954463   0.9518796   2.8365182
O    3.4767281   0.6973041   0.6398753
H    2.5208532   0.6569227   0.6627619
H    3.7306362   0.8852794   1.5432286
O   -1.4498710  -2.7010185   2.7378417
H   -2.2740898  -2.4691828   3.1653539
H   -1.5823286  -2.4681801   1.8190967
O    0.2781753  -0.8939265   4.0114391
H   -0.1625987  -1.5767282   3.5061161
H    1.1545142  -1.2429017   4.1729870
O   -1.8952909   0.4699331   4.6801360
H   -1.0645400   0.0165467   4.8220692
H   -1.9031674   1.1671586   5.3356250
O   -3.8312832  -0.3299457   1.1258057
H   -4.6577134   0.0444089   0.8213013
H   -4.0240532  -0.6531646   2.0057037
O    0.4756280  -5.3811137   2.7168208
H   -0.1246513  -5.0264907   2.0612611
H    0.2965934  -4.8714012   3.5067518
O    1.9871814  -2.5133529  -1.4488401
H    2.0911424  -3.4620287  -1.5199559
H    2.8719339  -2.1864942  -1.2868908
O    2.9563768  -1.5285320   4.1963327
H    3.3460713  -2.0885318   3.5252219
H    3.3552269  -0.6703344   4.0539710
O   -3.7446844  -1.3046608   3.7274365
H   -3.2587783  -0.6714412   4.2554322
H   -4.4462078  -1.6088301   4.3029339
O   -0.2783270  -4.2108025   0.2900722
H    0.1530123  -4.6398018  -0.4486816
H   -1.0569501  -3.8042498  -0.0898124
O    1.1503972  -2.3783117   1.4425190
H    2.1008698  -2.5931461   1.4938384
H    1.0090046  -1.4751019   1.1013359
H    0.6660384  -3.0379205   0.9110132
