19
   Energy =     -415.7710246758  kJ/mol
O    1.1801600   3.4344667  -1.8980165
H    1.5401720   3.8667987  -2.6721816
H    1.3928694   2.5093009  -2.0191541
O   -1.1757719   2.4288418  -0.5428235
H   -2.0992339   2.2658649  -0.7338935
H   -0.8864320   3.0163815  -1.2406277
O   -0.1444868   3.5356247   1.8274297
H   -0.7708170   3.2464453   1.1641522
H   -0.5802549   4.2655988   2.2668559
O    3.1378438   1.4502764   0.8167638
H    3.2678596   1.0384463   1.6707797
H    2.4894311   0.8980730   0.3803194
O    1.1249471   0.8033389  -1.0646388
H    0.2179337   0.9498513  -0.7968478
H    1.1053162  -0.0317033  -1.5317259
O    2.0473551   3.7328877   0.5467274
H    2.5688815   2.9279289   0.7262748
H    1.8263017   3.8080990  -0.4007241
H    1.2454260   3.7668616   1.1016518
19
   Energy =     -415.5044628697  kJ/mol
O   -1.6030032   0.6572114  -1.4817913
H   -0.7687448   0.1922801  -1.5426456
H   -1.8925048   0.5137135  -0.5809870
O   -3.0457215  -2.7811786  -3.0042282
H   -3.7597995  -3.3512916  -3.2886837
H   -2.2717908  -3.1256306  -3.4494644
O    0.5857907  -0.6071341  -2.7954543
H    1.4846459  -0.4904675  -2.4883721
H    0.5278653  -0.0628166  -3.5804475
O   -0.9922338  -0.2848872  -5.2572476
H   -1.0549856   0.0595272  -6.1479171
H   -0.8190920  -1.2189702  -5.3728418
O   -0.5153386  -2.7975804  -4.2347138
H   -0.0162992  -3.5621741  -4.5214321
H    0.0486968  -2.3708875  -3.5900057
O   -2.8893784  -0.2837528  -3.4711479
H   -2.5020757   0.1397873  -2.6819736
H   -2.3120103  -0.1764397  -4.2504525
H   -3.0907959  -1.2241408  -3.3059601
19
   Energy =     -415.4793768297  kJ/mol
O    0.0619599  -1.0466832   1.3588414
H   -0.6977795  -1.3036766   0.8367287
H   -0.2375197  -1.1099830   2.2655698
O    3.7961753  -0.9734278   2.7837047
H    3.6523740  -1.4140627   3.6209701
H    4.7472617  -0.8917252   2.7158028
O   -0.0775106  -1.0464101   4.2407019
H   -0.8499218  -1.3759406   4.6996593
H   -0.0385466  -0.1186272   4.4721148
O    2.3846129  -2.4702420   4.7117729
H    2.5931043  -2.6078994   5.6355873
H    1.5556834  -1.9920875   4.7215430
O    1.8590993  -4.3785164   2.7129285
H    2.3004336  -5.2239298   2.6332334
H    2.1333232  -4.0442372   3.5666907
O    2.2797749  -2.3326993   1.2340711
H    2.9592831  -1.7995887   1.6882156
H    2.1617186  -3.1994700   1.6664562
H    1.4341275  -1.8499206   1.1708980
19
   Energy =     -414.7652103709  kJ/mol
O   -4.4894491  -0.9763133   1.8676771
H   -5.1816443  -1.0977248   2.5172742
H   -3.9472632  -1.7610849   1.9452605
O   -4.3104287  -1.2727030  -0.8573082
H   -4.7962514  -1.0615085  -0.0602985
H   -4.9377681  -1.1296644  -1.5657124
O   -0.5067896  -1.7476154   0.1942091
H    0.1540818  -2.1432190  -0.3737681
H   -1.0892807  -2.4711142   0.4246538
O   -2.8841242  -3.1427159   0.8569320
H   -3.4005991  -3.1146951   0.0517489
H   -2.9168208  -4.0589918   1.1311957
O   -2.6698256   1.2022650   1.7410725
H   -2.9435971   2.1096730   1.8734023
H   -3.4098855   0.6807137   2.0511482
O   -2.1173245   0.0995653  -0.4836353
H   -2.9374279  -0.3310736  -0.7905003
H   -2.2803900   0.6522988   0.3038169
H   -1.4136618  -0.5557002  -0.3172877
19
   Energy =     -414.2601268189  kJ/mol
O   -0.3569205   0.0733457   2.0174800
H   -0.1470566   0.8307172   2.5635539
H    0.2489969   0.1345351   1.2792583
O    1.1751814  -0.8625579  -0.1882257
H    1.2209643  -0.3873790  -1.0176594
H    2.0805223  -1.1125728  -0.0046455
O    2.5319210  -2.4354917   3.3360669
H    3.0490529  -2.4753425   2.5318047
H    2.8853268  -3.1363723   3.8835356
O    3.6384507  -2.0567643   0.7205316
H    3.8398863  -2.8309934   0.1953228
H    4.4553563  -1.5585071   0.7365424
O    0.0354842  -3.3807441   0.3370359
H    0.1993004  -2.5842387  -0.1675377
H   -0.7319552  -3.7740601  -0.0779225
O    0.0462712  -2.3594746   2.6871207
H   -0.2057674  -1.4245552   2.5663407
H   -0.0796782  -2.8696682   1.8649134
H    0.9607376  -2.4402381   3.0178987
19
   Energy =     -411.5100364611  kJ/mol
O   -2.9698212  -1.1617576   2.2814407
H   -2.6389140  -0.2641139   2.3056805
H   -3.3969110  -1.2830122   3.1292278
O   -1.2422399  -3.8074633  -2.2223364
H   -0.3811957  -3.8714843  -1.8095948
H   -1.2187958  -4.4536887  -2.9278109
O    0.8643081  -3.6426224  -0.2570863
H    1.4816512  -2.9303165  -0.4224919
H    1.4172144  -4.3979813  -0.0581418
O   -4.3238540  -1.8135117  -0.1820398
H   -5.2790353  -1.8265198  -0.2395794
H   -4.1404489  -1.4390679   0.6793577
O   -1.3142513  -3.5160091   1.7057408
H   -0.4689357  -3.3695242   1.2816711
H   -1.5796381  -2.6508467   2.0170527
O   -2.8832922  -3.9416657  -0.2481124
H   -2.3319208  -3.9128083   0.5564636
H   -3.5159488  -3.1991024  -0.2711546
H   -2.3335504  -3.9641706  -1.0540052
19
   Energy =     -411.1268338302  kJ/mol
O   -0.4747926  -1.7993391  -1.7096497
H   -0.7764777  -2.6018548  -2.1348625
H   -1.1090161  -1.6456898  -1.0096471
O   -1.0658368  -3.8012289  -3.5782268
H   -1.8669209  -4.3229593  -3.5344895
H   -0.3597139  -4.4468981  -3.5970139
O    2.2751913   0.6395422  -3.8187183
H    2.3991721   1.5881461  -3.8438302
H    2.9191926   0.3301663  -3.1820079
O    1.0785912  -5.5054548  -3.6392992
H    1.3255370  -6.0920760  -2.9246352
H    1.3655625  -5.9587064  -4.4318027
O   -0.6161270  -1.8984340  -5.5859617
H   -0.9049339  -2.6744839  -5.1061822
H   -1.2873896  -1.7664680  -6.2551722
O   -0.1771698  -0.2404745  -3.7033242
H   -0.3532600  -0.7299634  -2.8777465
H    0.7461519   0.0731436  -3.7394674
H   -0.4005505  -0.7762736  -4.4876749
19
   Energy =     -410.8889796420  kJ/mol
O    2.2387282   1.9766531   1.6283548
H    2.8327879   1.2288626   1.6896228
H    1.5373823   1.6791030   1.0491923
O    0.0033291  -0.1118396  -2.0782637
H   -0.5562641  -0.0854461  -2.8541568
H    0.0663315  -1.0413400  -1.8593781
O    2.7275142   6.1095563   2.3815376
H    3.4969173   6.6650158   2.5053718
H    1.9908408   6.7202107   2.3652636
O    0.1317320   1.9133449  -0.2188695
H   -0.7182259   1.9472417   0.2196209
H    0.0489892   1.1965306  -0.8475047
O    1.0015707   4.4232471  -1.1008267
H    1.1469678   4.5401587  -2.0394654
H    0.5777987   3.5682541  -1.0283319
O    2.8880279   4.2131215   0.5987355
H    2.8100105   4.9230685   1.2636221
H    2.7717664   3.3332442   1.0043028
H    2.2642343   4.3485140  -0.1393269
19
   Energy =     -410.8729871592  kJ/mol
O   -2.6832623   0.6493001  -5.0511780
H   -3.5591749   0.9174347  -4.7741721
H   -2.8248707  -0.1561230  -5.5482615
O    0.9313855   1.9932201  -3.3123423
H    1.0910763   2.4619576  -4.1312656
H    0.9593950   2.6717842  -2.6380891
O   -1.5204260  -3.8607294  -5.0936733
H   -2.1537981  -4.5022494  -4.7725144
H   -0.8915699  -4.3762730  -5.5982583
O   -3.0624882  -1.7229523  -6.3242100
H   -3.1485775  -1.7701455  -7.2761620
H   -2.5141688  -2.4731793  -6.0953943
O   -0.1185806  -2.1444278  -3.3040743
H    0.0306863  -2.5812864  -2.4657872
H   -0.6283873  -2.7730125  -3.8147892
O   -1.0210216   0.2672887  -3.1985313
H   -0.2920201   0.9131805  -3.2582494
H   -1.6875251   0.4195798  -3.8947828
H   -0.6858788  -0.6488293  -3.2228773
19
   Energy =     -410.6148906038  kJ/mol
O   -0.9967826   2.3786658   4.3855873
H   -1.9115792   2.3525707   4.6654398
H   -0.8360108   3.2985812   4.1763998
O   -2.9166042  -0.1957008   1.7074631
H   -3.0015264  -0.2834932   0.7582887
H   -3.6945633   0.2939442   1.9736936
O   -3.5737588   1.8643289   5.0452399
H   -4.0359567   2.1819830   5.8206883
H   -4.2576025   1.7613099   4.3837295
O    0.8177586  -1.3229303   3.4556079
H    1.7209372  -1.3701192   3.1427297
H    0.8835476  -1.4612305   4.4002751
O   -5.2129914   1.1397949   2.7640557
H   -5.8788469   0.4873011   2.9802490
H   -5.6838282   1.8067301   2.2646948
O   -0.6439665   0.6503763   2.5819406
H   -1.5025818   0.3327737   2.2441626
H   -0.7634906   1.3447560   3.2570231
H   -0.1027629  -0.0864072   2.9231652
19
   Energy =     -410.1212928920  kJ/mol
O   -5.6415881   1.6865987   3.6065640
H   -6.5123085   1.5122097   3.2497929
H   -5.8018925   2.2391323   4.3713257
O   -1.5734006  -0.1470484   2.8324162
H   -2.1793743   0.5923859   2.7890104
H   -1.6729095  -0.4869431   3.7214724
O   -0.2145192  -1.7070259  -0.8495040
H   -0.0549205  -2.5782623  -1.2118942
H    0.6445416  -1.4110815  -0.5490331
O   -4.0178724   0.1238405  -0.1886635
H   -3.9012590   0.8992342   0.3599869
H   -3.9530052   0.4523092  -1.0851856
O   -3.4305472   1.7715524   1.9916257
H   -3.1146245   2.6712986   1.9109977
H   -4.2129955   1.8400782   2.5383707
O   -2.2523512  -1.4612132   0.7641279
H   -2.9638152  -0.9387218   0.3481864
H   -1.4842315  -1.5510925   0.1690655
H   -1.9915597  -1.0829005   1.6249723
19
   Energy =     -409.3576002123  kJ/mol
O    1.0477395  -0.7052305   0.4067818
H    0.3184531  -1.1590374  -0.0151802
H    1.5019858  -1.3879619   0.9001270
O    3.1676207   2.8833089  -0.3689221
H    3.2843363   3.4642335  -1.1204241
H    2.4811652   3.2997015   0.1518921
O    3.0371253  -1.8172429   4.3850592
H    2.2422461  -1.7352638   4.9116498
H    3.6821219  -2.1965641   4.9816714
O    4.9197570  -0.9839427   0.1177399
H    4.4906724  -1.4539573   0.8324594
H    5.6550907  -0.5343003   0.5336213
O    2.9835955  -2.2786707   1.6765312
H    2.9855726  -2.1708947   2.6274422
H    2.9994256  -3.2260940   1.5424050
O    2.9796862   0.3315033  -0.8912482
H    2.1681438  -0.0609426  -0.5176566
H    3.0391439   1.2839527  -0.6875559
H    3.7755749  -0.1458597  -0.5897995
19
   Energy =     -409.1949818474  kJ/mol
O   -0.8251551   0.8063378   5.5811553
H   -0.7523676   1.3026048   6.3961842
H   -0.7816932   1.4689880   4.8920566
O   -2.9988186  -1.0138115   5.0284213
H   -3.6729262  -1.1775478   5.6876789
H   -2.4940912  -0.2799461   5.3784826
O   -1.3361421  -3.1165813   1.8396378
H   -2.1969751  -3.3041882   1.4659784
H   -0.7833971  -3.8396214   1.5437709
O    0.4432235  -5.0822251   1.1354611
H    0.2692842  -6.0228355   1.1063341
H    1.0154422  -4.9207014   0.3855764
O    0.9258578  -1.3865507   4.8818168
H    0.6010095  -0.5769462   5.2753462
H    1.6074501  -1.6884012   5.4819579
O   -1.2044353  -2.7282074   4.3453950
H   -1.9500967  -2.1786283   4.6522133
H   -1.2601867  -2.8977321   3.3860521
H   -0.3471933  -2.3286632   4.5855745
19
   Energy =     -408.4451412583  kJ/mol
O   -2.5777079  -0.5691986  -0.8307814
H   -3.3922495  -1.0667331  -0.9002978
H   -1.8883767  -1.2324939  -0.8574848
O   -1.9578512   3.5323463  -1.5175049
H   -2.1690165   4.2537630  -2.1098043
H   -1.1804830   3.8295169  -1.0450226
O    0.2411466   4.2143511  -0.0121965
H    0.0501450   4.6027931   0.8413153
H    1.0082421   4.6921608  -0.3270196
O    0.5779183   0.4539385  -2.9686063
H    0.6312626  -0.3921673  -2.5246349
H    0.9168375   0.2854707  -3.8475850
O    0.0345669  -1.7636384  -1.1914277
H    0.1671454  -2.6742134  -1.4543482
H    0.5319736  -1.6736818  -0.3788111
O   -1.8484268   1.2137136  -2.5390034
H   -1.8662829   2.1018744  -2.1352246
H   -0.9444503   0.9655977  -2.8100211
H   -2.2358087   0.5453794  -1.9428069
19
   Energy =     -408.4018344589  kJ/mol
O   -4.8585779  -4.8041716   0.0688221
H   -5.7305507  -5.1196199  -0.1678359
H   -4.2839021  -5.5553944  -0.0769974
O   -2.6808976   2.2949181   2.6239649
H   -3.2227592   2.6776745   3.3137003
H   -2.1121348   3.0105622   2.3407448
O   -1.5883646  -0.2715794   3.3738867
H   -1.7283727   0.6717798   3.2943731
H   -0.6519817  -0.3611706   3.5499880
O   -3.7413372   0.9453954   0.2962748
H   -4.6596195   0.9818979   0.0292982
H   -3.6744818   1.5763923   1.0126717
O   -4.5768114  -2.8377880   1.9575676
H   -4.5144535  -3.2367983   2.8251813
H   -4.6658223  -3.5787864   1.3585270
O   -2.7400849  -1.2196304   1.2767157
H   -3.1204902  -0.4482689   0.8157615
H   -2.2028396  -0.9448970   2.0435759
H   -3.4339735  -1.8536493   1.5388690
19
   Energy =     -407.7788592008  kJ/mol
O   -0.4134359   0.6295899  -4.0904659
H    0.0226978   1.4235314  -4.3991658
H   -1.1205054   0.4844661  -4.7188312
O   -3.9624176  -0.0554925  -2.5738650
H   -4.7573475   0.4170513  -2.3276129
H   -3.9479435  -0.0187792  -3.5300522
O   -0.5562674  -1.1346108  -0.2764748
H   -0.2487876  -0.8435187   0.5817634
H    0.1415147  -1.7034543  -0.6010799
O    0.6959938   2.8856268  -5.2427808
H    1.4991695   2.7843224  -5.7531702
H    0.7688170   3.7557110  -4.8509881
O   -3.0132988  -0.0722539  -5.2767256
H   -3.3788590   0.4749977  -5.9715152
H   -3.0215257  -0.9578224  -5.6394268
O   -1.5935232   0.6509244  -1.8795413
H   -1.2006524  -0.0195214  -1.2893374
H   -1.0862975   0.7339423  -2.7090085
H   -2.5339176   0.4599385  -2.0566525
19
   Energy =     -407.4705048437  kJ/mol
O   -1.0906657  -2.9058761   3.8218347
H   -0.7085699  -2.2890757   4.4458630
H   -0.5213230  -3.6739177   3.8644043
O   -3.5912265  -5.5790460  -1.3028028
H   -3.7518412  -6.5161583  -1.4117741
H   -3.3008002  -5.2834822  -2.1654417
O   -1.6726828  -2.0844787   1.1091545
H   -1.2288870  -2.2263079   1.9450857
H   -1.3111056  -1.2609277   0.7822339
O   -5.2648453  -4.2035670   0.3920698
H   -6.0389409  -3.9435672  -0.1069567
H   -4.7095051  -4.6540438  -0.2439484
O   -3.9553720  -2.9722885   4.2194495
H   -4.4380720  -3.7151115   4.5814800
H   -3.0344072  -3.2083093   4.3288537
O   -4.1590826  -2.3457178   1.7268944
H   -3.2527925  -2.1551638   1.4194649
H   -4.5680428  -3.0605481   1.2034873
H   -4.1739907  -2.5515699   2.6806178
19
   Energy =     -406.2522417074  kJ/mol
O    3.0395569  -2.0684418   4.6769683
H    3.6597548  -1.3424077   4.6130908
H    3.4257404  -2.6576054   5.3247336
O    0.0693453  -1.5769522   4.6336550
H    0.9796610  -1.5859895   4.9287732
H   -0.3418062  -0.8804065   5.1451525
O    0.2708770  -1.7784088   1.8059227
H   -0.4491686  -2.2244615   1.3604762
H   -0.0730566  -1.5773895   2.6760676
O   -1.1247287  -3.9877281   3.6917822
H   -1.9490658  -4.3391731   4.0276483
H   -0.8961866  -3.2870364   4.3022336
O    1.1789229  -5.3897889   3.3049920
H    0.2647293  -5.1410609   3.4400313
H    1.1350621  -6.1911860   2.7837530
O    2.2159563  -3.2688600   2.4303358
H    2.6817638  -2.8408138   3.1732930
H    1.8746457  -4.1469498   2.6846013
H    1.5042899  -2.6989720   2.0825655
19
   Energy =     -405.9465412179  kJ/mol
O   -3.6983503   3.8860753   0.2008143
H   -3.8516393   4.5346366   0.8876344
H   -4.3622057   4.0766460  -0.4616283
O   -3.3488937   1.0068400  -2.2220847
H   -3.5334623   0.1454136  -2.5958899
H   -2.4534517   1.2013329  -2.4981416
O   -3.9925959  -1.4541732  -3.1687291
H   -4.3287636  -1.6187758  -4.0494949
H   -3.5422580  -2.2637352  -2.9286116
O   -5.3997623   3.0844089  -1.9398640
H   -4.7863340   2.4865497  -2.3666207
H   -5.7872381   3.5838164  -2.6584083
O   -6.5169724   1.2062132  -0.1161475
H   -6.5969690   1.9433178  -0.7212331
H   -7.2208132   1.3392739   0.5184816
O   -3.9990987   1.3543471   0.2560801
H   -3.7963453   2.2936374   0.4258160
H   -4.9604975   1.1891358   0.2806399
H   -3.6092100   1.0541601  -0.5865707
19
   Energy =     -405.3949685993  kJ/mol
O    4.2399688  -1.8612131   3.6791165
H    5.1755928  -1.8702158   3.4781740
H    4.1947794  -1.6044416   4.5999192
O    0.6004959  -0.8375160   0.5252337
H    1.2120125  -1.3514044  -0.0018501
H    1.0244024   0.0150666   0.6214496
O    2.4963034  -3.6074827   2.5443018
H    2.5765349  -4.4574305   2.9767402
H    3.1446005  -3.0544926   2.9799210
O    1.7856891  -3.2830903  -0.2657078
H    2.3212338  -3.5396813   0.4847615
H    2.3052140  -3.5355496  -1.0287343
O   -0.7167911  -4.4092169   0.6679148
H   -1.5708419  -4.4454554   0.2376414
H   -0.1017164  -4.2056681  -0.0364305
O    0.1117581  -2.6202676   2.2777936
H    0.9761798  -2.9606789   2.5762578
H    0.2152098  -1.8119759   1.7409995
H   -0.3912902  -3.3037425   1.7961402
