40
   Energy =     -800.9065074624  kJ/mol
O    1.6846202   0.6769302  -2.9976236
H    1.2979290   1.5446999  -3.1129357
H    2.1116363   0.4914967  -3.8337593
O   -2.1163464   0.2801124   2.6570033
H   -2.7470913   0.3831333   3.3693227
H   -1.2914455   0.0718522   3.0952012
O    0.2790809   3.6642168   1.8282905
H    0.8404393   3.1402894   2.3994543
H    0.8179559   3.8390141   1.0569859
O    2.6813802   1.2830447  -0.3683191
H    2.7308368   0.9637121  -1.2691143
H    1.9092293   0.8516650  -0.0028797
O   -0.4487767  -0.6826746  -1.8356774
H    0.2789556  -0.4288363  -2.4029719
H   -0.8434562  -1.4361041  -2.2743384
O    4.1404971   1.8439407   1.8702763
H    4.9571236   1.3949111   2.0878651
H    3.8790193   1.4717622   1.0282764
O    0.3869264   3.1150601  -2.6847280
H    0.8954773   3.5784406  -2.0195170
H    0.1774646   3.7842925  -3.3359614
O    1.9589907   2.0526379   3.4676263
H    2.7840754   1.9542340   2.9928600
H    2.1970770   2.5197804   4.2682161
O    0.5028314  -0.2787014   3.3780233
H    0.8054006  -0.9691681   3.9675645
H    1.0621828   0.4711677   3.5797001
O   -1.7666058   1.7860629  -1.3639490
H   -1.1374262   2.3383072  -1.8276413
H   -1.4638737   0.8921711  -1.5225746
O    0.4272821   0.2230348   0.6290536
H    0.0652775  -0.3994014  -0.0013249
H    0.4878004  -0.2710442   1.4464119
O    1.8756987   3.8421249  -0.4966389
H    2.5797388   4.4896480  -0.4667612
H    2.3225542   2.9985439  -0.4292403
O   -1.7778596   2.3479151   1.1246768
H   -1.9080201   1.5622600   1.6885829
H   -0.9814457   2.8459787   1.3889554
H   -1.7469369   2.1051190   0.1800714
40
   Energy =     -799.9769068055  kJ/mol
O    4.0201882  -3.9914138  -2.2388880
H    3.9186184  -3.0406283  -2.1996234
H    4.7790906  -4.1284455  -2.8055808
O   -0.5617760   0.2956613   0.6268384
H   -1.0848093   0.7695602   1.2731412
H   -1.1621804   0.1433647  -0.1026626
O   -0.7915910  -3.9099270   0.4810176
H   -1.2276729  -3.6909024  -0.3422152
H   -0.1754639  -4.6044141   0.2487974
O    1.5384779  -5.2668777  -2.9611353
H    2.3899757  -4.8439048  -2.8520633
H    1.3291453  -5.6120849  -2.0934585
O    3.3996024  -1.3823681  -1.7095095
H    3.8948672  -0.6063595  -1.9709949
H    2.5089835  -1.2131799  -2.0161437
O   -0.2523778  -3.4917441  -3.7603455
H    0.3636811  -4.1911612  -3.5432319
H   -0.3815355  -3.5705430  -4.7053113
O    3.6240698  -4.7620085   0.3570982
H    3.9744900  -4.6184379  -0.5217900
H    4.3389772  -5.1822543   0.8347510
O   -2.1528184  -3.1324068  -1.8747628
H   -1.6113150  -3.3715514  -2.6267171
H   -2.9668613  -3.6195724  -2.0006795
O   -1.8399125  -0.3750132  -1.7086076
H   -2.5027342   0.1464767  -2.1608983
H   -2.1579619  -1.2753263  -1.7728890
O    2.9377872  -2.0650075   0.9807364
H    3.1376155  -1.7004956   0.1187324
H    3.2137543  -2.9796178   0.9243331
O    0.8060100  -1.3906926  -2.2383133
H    0.1072970  -0.7397034  -2.1761490
H    0.4951839  -2.0143952  -2.8942352
O    1.1327991  -5.8598537  -0.1968291
H    0.9773811  -6.7436345   0.1357788
H    1.9971631  -5.6251679   0.1402893
O    0.4507410  -1.9294283   1.4479357
H    0.0682162  -1.0831616   1.1484477
H   -0.0253573  -2.6894832   1.0634457
H    1.4060923  -1.9748432   1.2544751
40
   Energy =     -799.6890328609  kJ/mol
O    3.4722767   3.0046093   0.7672157
H    3.1149073   3.6696626   1.3552994
H    3.9470547   3.5026292   0.1020741
O   -1.0330476   2.7456039   5.7508548
H   -1.6876256   2.5953981   5.0690799
H   -1.5048888   2.6053970   6.5715613
O    0.4660014  -0.6989340   3.7615538
H    1.1739264  -0.8021800   3.1259174
H   -0.3073768  -0.5094207   3.2306846
O    1.1988868   1.2680392   0.5285693
H    1.8922808   1.8869619   0.3005545
H    1.6633479   0.4914879   0.8401704
O    2.2476578   4.3707781   2.7845957
H    2.1274806   5.3100853   2.9228372
H    1.3590334   4.0165205   2.7581491
O   -1.4327709   0.7995508  -0.0750916
H   -0.4920386   0.9528395  -0.1609782
H   -1.7086782   0.5080670  -0.9438629
O    4.4531207   1.1358519   2.5376873
H    5.4021542   1.0322789   2.6044647
H    4.3311477   1.7946064   1.8543013
O   -1.9554716  -0.1559191   2.3828852
H   -2.5112245  -0.9346322   2.4072975
H   -1.8438180   0.0300466   1.4507900
O   -2.4945430   2.3310587   3.4395584
H   -2.5399700   1.4346763   3.1074646
H   -3.3228833   2.7284579   3.1716451
O    3.1161546   2.4737710   4.6973453
H    2.8669896   3.2475744   4.1923737
H    3.6518281   1.9569737   4.0958259
O    0.2239930   2.6900860   2.7372437
H    0.3868541   2.1525359   1.9624099
H   -0.7287396   2.7710765   2.7771501
O    2.5725692  -0.7670422   1.8542398
H    2.9009157  -1.6047920   1.5283332
H    3.3566310  -0.2934878   2.1314485
O    1.0087068   1.2005042   5.3693896
H    0.7979775   0.4899710   4.7346286
H    1.8006345   1.6992529   5.0931906
H    0.2454705   1.7933839   5.5041098
40
   Energy =     -799.3947727805  kJ/mol
O    1.0415295   3.6419705   1.7870661
H    1.9533821   3.4822032   2.0296573
H    0.9279197   3.1745581   0.9597393
O    0.5736250   2.1096169  -0.5249192
H    0.8264727   2.5041904  -1.3593238
H   -0.3785478   2.0286655  -0.5765435
O    0.7624370   1.6614211   5.4228745
H    0.8027079   0.7138094   5.2953537
H    1.6774298   1.9417784   5.4291325
O    1.5409835  -0.3288157   0.3193917
H    1.6282276  -0.9684262  -0.3871054
H    1.2236573   0.4640146  -0.1125521
O   -2.0586840   1.6298120  -0.3288939
H   -2.2632646   1.4285748   0.5840692
H   -2.7897409   2.1719270  -0.6247291
O    3.5599439   2.0463851   5.1338688
H    4.0745589   2.3525687   5.8803769
H    3.8361342   1.1387711   5.0081428
O    3.9059528   0.2443241   1.7796019
H    3.1460925   0.0271522   1.2398798
H    3.8996928   1.2000130   1.8293096
O   -0.3251822  -0.9815062   2.3507207
H    0.2259853  -1.0620957   3.1289051
H    0.2919051  -0.8381863   1.6334244
O   -2.0498609   0.9632223   2.4201055
H   -2.8449779   0.6962644   2.8809456
H   -1.4975093   0.1817142   2.4221323
O    1.1925625  -1.0223970   4.7523866
H    2.1415054  -1.0457254   4.6306719
H    1.0080366  -1.7543986   5.3405831
O    3.8456909  -0.5376029   4.2871195
H    3.9171859  -0.3692533   3.3477590
H    4.5612706  -1.1439060   4.4773657
O    3.6757533   3.0043008   2.5249624
H    3.7420842   2.8490879   3.4669605
H    4.3418469   3.6670549   2.3435025
O   -0.5325489   2.7393064   3.5404532
H    0.0702863   3.1063613   2.8666238
H   -1.1603548   2.1046302   3.1464589
H   -0.0366818   2.3361166   4.2778401
40
   Energy =     -799.0801411533  kJ/mol
O    4.2093202   0.2550262   2.0148852
H    5.0192656   0.5173670   1.5778303
H    3.5681797   0.1818361   1.3081792
O   -2.1587482   0.9032468   4.4661128
H   -3.0161378   0.8092393   4.8807173
H   -2.3543040   1.1738145   3.5692280
O   -0.8423300  -2.4001691   2.1644327
H    0.0351248  -2.6586723   1.8831847
H   -1.1523323  -1.8136921   1.4746541
O    2.0034635  -0.2013136   0.5150494
H    1.4137599   0.1731866   1.1691522
H    1.9402771  -1.1468688   0.6484061
O    2.7096084   1.6463638   3.9203481
H    3.4030914   1.3747991   3.3193612
H    3.0772622   2.3960926   4.3878827
O    0.0389751   0.2649303  -1.4050823
H    0.8731999   0.1231857  -0.9580602
H    0.2376595   0.1318581  -2.3317255
O    3.6097381  -2.0954333   3.3515556
H    4.3208691  -2.5953855   3.7517951
H    4.0446046  -1.3529911   2.9326022
O   -1.9157965  -0.6487660   0.2037244
H   -1.2930903  -0.4091121  -0.4823180
H   -2.6310701  -1.0815821  -0.2620063
O   -2.1385405   1.5875799   1.7857325
H   -2.5293760   2.3504196   1.3600865
H   -2.2387676   0.8800423   1.1491821
O    1.7584716  -0.7569970   5.0879877
H    2.0322419   0.1274116   4.8456605
H    2.3643525  -1.3321122   4.6210807
O    0.4699007   0.8512597   2.4758537
H   -0.2826871   1.3863648   2.2246062
H    1.0318804   1.4457182   2.9724917
O    1.8392215  -2.8819344   1.3694612
H    2.0505661  -3.6854539   0.8945495
H    2.4856637  -2.8425629   2.0740274
O   -0.6637699  -1.2121171   4.4113865
H   -1.2208636  -0.4115626   4.4421222
H   -0.7243535  -1.6530616   3.5430069
H    0.2623386  -1.0086243   4.6418197
40
   Energy =     -798.9829874898  kJ/mol
O    0.5451284  -2.3066987  -3.9851958
H    0.5673146  -2.8274346  -4.7878122
H    0.4888524  -2.9528049  -3.2814693
O   -2.2377983  -3.5121972  -0.7285841
H   -2.9364563  -4.1607679  -0.6444158
H   -1.9381140  -3.3646021   0.1682192
O   -1.7449172   0.1620803   0.5493995
H   -1.0075255   0.7087151   0.2786687
H   -1.3426035  -0.5674468   1.0203402
O    2.4268998  -0.5442234  -0.5027992
H    1.8639748   0.2044309  -0.3066270
H    2.5176504  -0.5330784  -1.4554226
O    2.3238350  -0.3620612  -3.3612014
H    1.8462745  -1.1261759  -3.6835614
H    3.1434629  -0.3653999  -3.8552157
O    1.4993491  -2.8758536   0.3583446
H    2.2188627  -3.3275612   0.7989257
H    1.8733028  -2.0383993   0.0850677
O    0.3920485   1.5501654  -3.1163816
H    0.3986923   2.3033271  -3.7067668
H    1.1734204   1.0516281  -3.3546458
O   -0.9350274  -2.4162331   1.4482526
H   -0.0202059  -2.6012557   1.2367823
H   -1.0169227  -2.6395808   2.3752155
O   -4.2019323  -5.3966433  -0.2536902
H   -4.0974373  -6.3103888  -0.5182676
H   -5.1400520  -5.2278850  -0.3391495
O   -1.5348179  -0.5104773  -3.5406701
H   -1.0079910   0.2817978  -3.4376903
H   -0.9023626  -1.1910081  -3.7702989
O    0.2994439  -3.9741304  -1.9612232
H    0.8223705  -3.6978253  -1.2088573
H   -0.6014522  -3.9791812  -1.6384046
O    0.5052558   1.5786132  -0.3488201
H    0.4393429   1.7818514  -1.2816657
H    0.6981111   2.4188226   0.0667593
O   -2.7581646  -1.0832954  -1.4027376
H   -2.6904823  -2.0350093  -1.1981760
H   -2.4386858  -0.5373773  -0.6597085
H   -2.2899847  -0.8644148  -2.2304360
40
   Energy =     -798.2874899027  kJ/mol
O   -0.7512776   1.7181307   0.1047002
H   -1.4072936   2.4146292   0.0851014
H   -0.0847048   2.0334472   0.7147063
O    1.1152493   2.5269358   1.9726731
H    1.6667963   3.2498589   1.6742953
H    1.7110470   1.7806532   2.0354317
O   -2.8901618   0.1991689   3.3146899
H   -3.0726876   1.1385614   3.3234873
H   -2.2334354   0.0759212   3.9997969
O    2.6028706   0.3952147   2.1155747
H    2.2641033  -0.2045887   2.7798968
H    2.5592075  -0.1017972   1.2989206
O    2.0513648  -1.1953394  -0.1413873
H    1.6580250  -0.6957361  -0.8566016
H    2.6964600  -1.7585738  -0.5685530
O   -2.8764988   3.0401784   3.3319344
H   -3.4814939   3.5312244   3.8875475
H   -2.0187244   3.1735822   3.7347716
O   -0.2498915   2.8636447   4.2865980
H    0.1757840   3.5228494   4.8344125
H    0.3014225   2.8077074   3.5063575
O   -0.0602695  -2.1557369   1.4143223
H    0.6544839  -1.9868099   0.8007731
H    0.3307888  -2.0301736   2.2787055
O    0.5916063   0.2986815  -1.8751541
H    0.1061769   0.9805487  -1.4111856
H    0.8177851   0.6952549  -2.7162391
O    1.1908679  -1.3821298   3.8369510
H    1.6131454  -2.0150075   4.4174670
H    0.5938432  -0.8961585   4.4054972
O   -0.6862265   0.2534756   5.1249104
H   -0.8535325   0.1724142   6.0636804
H   -0.4447005   1.1713868   5.0026180
O   -2.3984164   3.7937811   0.6308254
H   -2.7548405   3.6435798   1.5061840
H   -3.1311010   4.1547788   0.1321218
O   -1.8335182  -0.3934238   1.0768079
H   -1.1707198  -1.1014001   1.1847590
H   -2.2759560  -0.1900578   1.9224299
H   -1.4369507   0.4063990   0.6828494
40
   Energy =     -798.2465914380  kJ/mol
O    4.3908417  -2.6313168   1.4757493
H    4.4053756  -1.6793666   1.5728611
H    5.1830261  -2.8338958   0.9785000
O    0.0656243   1.5920503   3.0808455
H   -0.8357761   1.5869244   2.7594388
H    0.5996077   1.4471746   2.2999972
O   -0.8185624  -2.3795976   3.7455704
H   -1.2391874  -2.1515928   2.9167522
H   -0.2191072  -3.0914754   3.5225576
O    1.8160765  -3.3205705   0.4185970
H    2.7234710  -3.1095233   0.6375616
H    1.4817361  -3.7738217   1.1923096
O    3.9438485   0.0111791   2.0952052
H    3.2210577   0.3796634   1.5876189
H    4.6013565   0.7062379   2.1158872
O    0.3424478  -1.2427660  -0.2494904
H    0.2318894  -1.2768003  -1.1994745
H    0.8842904  -2.0042449  -0.0435591
O    3.5443584  -3.5656341   3.9240387
H    4.1417081  -4.0633047   4.4820250
H    4.0446727  -3.3991483   3.1254028
O   -1.9335904  -1.5052466   1.3110284
H   -1.2268015  -1.4521510   0.6680031
H   -2.5929959  -2.0619469   0.8973613
O   -2.3198405   1.2629099   1.7857364
H   -2.4429003   0.3228280   1.6555306
H   -3.1790505   1.5814146   2.0617150
O    2.9584665  -0.8634457   4.6273521
H    3.1468368  -1.7984000   4.5484321
H    3.3289718  -0.4762745   3.8344614
O    1.6734203   0.9170602   0.8106127
H    1.2152359   0.2091551   0.3580769
H    1.7097766   1.6272800   0.1702086
O    1.0626505  -4.3521947   2.9606708
H    0.8136064  -5.2653903   3.1017457
H    1.8939927  -4.2557669   3.4248077
O    0.4487240  -0.3583414   4.6264883
H   -0.0516289  -1.1364331   4.3159953
H    1.4038860  -0.5501020   4.6819770
H    0.2756413   0.4213031   4.0657901
40
   Energy =     -798.1852638451  kJ/mol
O   -1.3493141   0.7389928   2.4160779
H   -0.6018740   0.6575167   3.0081473
H   -1.5642002  -0.1620153   2.1755375
O    3.0296041   1.8270358   2.5399622
H    3.3207884   2.5953375   3.0306510
H    2.4247664   1.3796370   3.1314493
O   -1.6159180   1.0124860  -1.7028272
H   -0.9924953   1.0972824  -2.4239409
H   -1.6127509   0.0791332  -1.4914185
O    1.5947441  -1.1097263  -0.2541445
H    1.8092227  -0.1913429  -0.0915957
H    1.7040576  -1.5357202   0.5958149
O    1.0641515   0.2222436   3.8211292
H    1.2198136  -0.6641472   3.4956574
H    1.0478530   0.1287649   4.7734145
O   -1.5225859  -2.0182240   1.7042063
H   -2.2757655  -2.5401660   1.9801564
H   -1.5424246  -2.0551415   0.7481233
O    1.3237776  -1.7085453  -2.8933586
H    1.9124478  -2.2164779  -3.4513219
H    1.7870597  -1.6359639  -2.0591206
O    1.1482103  -2.1608550   2.3899537
H    1.5038300  -2.9902532   2.7085200
H    0.2189087  -2.3379631   2.2454454
O    1.8950547   1.5796068   0.1280938
H    2.3012021   2.0080089  -0.6251440
H    2.4347592   1.8424089   0.8734161
O    0.5224469   0.8566567  -3.5642372
H    0.3242176   0.9383595  -4.4969114
H    0.8287731  -0.0442186  -3.4620649
O    2.5750961   2.3672037  -2.3347893
H    1.9035741   1.9814594  -2.8970266
H    2.7288580   3.2357892  -2.7059600
O   -0.9950626  -1.6108953  -0.9231577
H   -0.0704974  -1.4211554  -0.7649514
H   -0.9921778  -2.2189792  -1.6621279
O   -0.5974133   2.0478348   0.3666088
H   -0.9174533   1.5816746   1.1618790
H    0.3739037   1.9934649   0.2906291
H   -1.0352449   1.7152434  -0.4395376
40
   Energy =     -797.8651652850  kJ/mol
O   -2.0814144  -0.4138746   1.9694832
H   -2.3990123  -1.2799535   1.7147476
H   -2.5118418  -0.2368577   2.8056940
O    0.6285363  -2.3331606  -1.5824907
H    0.9682915  -2.5619130  -2.4474127
H   -0.2562173  -2.0092358  -1.7502260
O   -1.9419126  -1.4708321  -1.7395221
H   -2.0947378  -0.5990353  -1.3755631
H   -2.3880963  -2.0644475  -1.1358731
O   -2.2935345   0.9784174  -0.4021468
H   -2.3431437   0.6905226   0.5091747
H   -3.0525754   1.5502767  -0.5147748
O   -1.1981087  -0.8837070  -4.4602221
H   -1.6995191  -1.1983818  -3.7082788
H   -0.5163851  -1.5432722  -4.5870210
O    0.3088613   1.7177394  -1.2154069
H    0.2428238   1.6799936  -2.1693805
H   -0.5937826   1.6333092  -0.9088832
O    1.2080175  -2.4496585  -4.2461006
H    1.5712306  -3.1247310  -4.8189922
H    1.8387681  -1.7313840  -4.2917814
O    0.7346518  -0.9176441   1.9694641
H   -0.1619603  -0.6014488   2.0788193
H    0.6441674  -1.8647621   1.8663557
O    0.1477712  -3.5349843   0.8325236
H    0.4486034  -3.3838203  -0.0633005
H    0.5334234  -4.3762008   1.0764055
O   -2.5224845  -2.8413251   0.7347650
H   -1.6823261  -3.2896050   0.8297935
H   -3.1754124  -3.5073975   0.9489706
O    0.1932520   1.3503796  -3.9640672
H   -0.0297804   2.0558173  -4.5710808
H   -0.3956858   0.6343916  -4.2014793
O    2.5049332  -0.1514686  -3.7532478
H    3.3446530   0.2081784  -4.0385125
H    1.8691163   0.5348370  -3.9546743
O    1.5856041  -0.2791871  -0.3597584
H    1.1330447   0.5180294  -0.6941557
H    1.3521154  -0.4551672   0.5712086
H    1.4020021  -1.0539603  -0.9238528
40
   Energy =     -797.0576491700  kJ/mol
O    3.8506326  -2.7648047   0.6350431
H    3.7387812  -1.8150064   0.6700255
H    4.5596469  -2.8999207   0.0066374
O   -0.3463733   1.5330188   4.3826257
H   -0.9983531   1.9208063   4.9660591
H   -0.7968932   1.4471541   3.5426791
O   -0.7612341  -2.6062378   3.9274940
H   -0.1896932  -3.3115034   3.6245208
H   -1.2435159  -2.3359249   3.1463496
O    1.2458911  -3.8691717   0.1625140
H    2.1448924  -3.5419232   0.1861017
H    1.0926868  -4.2133749   1.0422321
O    3.1366757  -0.1600201   1.1587829
H    2.3135429   0.0713428   0.7289284
H    3.6990319   0.6029885   1.0267810
O   -0.5059097  -2.0306180  -0.5325432
H   -0.8440302  -2.2676885  -1.3958643
H    0.1189039  -2.7239180  -0.3208965
O    3.6369775  -3.5470268   3.2608553
H    4.3738665  -3.9716045   3.6996943
H    3.9358018  -3.4177059   2.3609490
O   -2.1368791  -1.6884652   1.6580106
H   -1.7201168  -1.9150292   0.8268492
H   -3.0422605  -1.9828003   1.5605293
O   -1.3506406   1.0404178   1.9554599
H   -1.7825239   0.1882726   1.8990986
H   -0.6428892   0.9936702   1.3130006
O    2.9859161  -0.8577981   3.9211810
H    3.2718986  -1.7662997   3.8279605
H    2.9810183  -0.5149172   3.0277271
O    0.6980042   0.3754841  -0.0215504
H    0.3042959  -0.4378937  -0.3366085
H    0.6878603   0.9570603  -0.7814961
O    1.0574125  -4.5470341   2.9249292
H    0.9080959  -5.4506793   3.2023839
H    1.9575263  -4.3600352   3.1907822
O    0.6428822  -0.7383502   4.9197410
H    0.0872262  -1.4488765   4.5474718
H    1.5524926  -0.7789594   4.5688201
H    0.2437919   0.1393416   4.7695093
40
   Energy =     -796.9691758680  kJ/mol
O   -3.0848983   1.5297449  -2.7083224
H   -3.2266269   1.7659487  -1.7918225
H   -3.1177455   2.3625864  -3.1785855
O    0.4142546   2.2650065  -0.4820933
H    0.2453243   1.6061614  -1.1553220
H    1.3374991   2.4908629  -0.5937167
O   -5.2113413  -0.6772792   1.8467582
H   -4.5696306  -0.8450312   2.5366263
H   -5.3354407   0.2715482   1.8600697
O   -1.2228878   1.4674081   1.5413584
H   -0.8771494   0.5941556   1.7250600
H   -0.5515277   1.8822926   1.0000657
O   -0.7021179   0.2609469  -2.1532877
H   -0.2600929  -0.1460777  -2.8981341
H   -1.4590467   0.7039280  -2.5362731
O   -5.0718248   2.1534389   2.0680358
H   -4.4139407   2.3287871   2.7405630
H   -5.7833511   2.7627569   2.2637732
O   -2.7728697   2.0365455   3.6470428
H   -2.4765197   2.6368300   4.3309188
H   -2.0784727   2.0609343   2.9889628
O   -1.8132563  -1.7391281  -0.4645829
H   -1.4560989  -1.6160702   0.4147047
H   -1.4034370  -1.0510692  -0.9884859
O   -5.2496695  -0.2193911  -2.4515745
H   -4.5659753   0.3665349  -2.7757724
H   -5.5078399  -0.7332781  -3.2165055
O   -0.9232211  -1.2176884   2.1827426
H   -1.6131690  -1.2497520   2.8451587
H   -0.2070016  -1.7301324   2.5572851
O   -3.1154872  -0.7144593   3.8098434
H   -3.3149465  -1.0983780   4.6634673
H   -3.0120906   0.2205757   3.9855419
O   -3.4552448   1.3968197  -0.1213293
H   -4.1104697   1.8403354   0.4170250
H   -2.6624556   1.3996624   0.4147009
O   -4.3514936  -1.5342991  -0.4033596
H   -4.6962012  -1.0318363  -1.1655233
H   -3.3774770  -1.5887844  -0.4259115
H   -4.6661093  -1.1586316   0.4404866
40
   Energy =     -796.8845563000  kJ/mol
O    5.2873132  -1.2537530  -2.9730750
H    5.9949830  -1.7443268  -3.3906778
H    4.6146758  -1.9100104  -2.7921426
O   -1.1075967  -3.4107515  -2.9594858
H   -0.3404265  -3.9330761  -2.7260803
H   -1.2098214  -3.5423920  -3.9018616
O   -0.4195364  -1.2323503   0.4663020
H    0.2484442  -0.6065900   0.7457253
H   -0.0461802  -2.0893549   0.6712401
O    3.6206471  -1.4755781   0.6069099
H    4.3883492  -0.9725819   0.3358389
H    2.9971024  -0.8164299   0.9111579
O    5.2511108   0.3323398  -0.8163904
H    6.0751957   0.7646795  -0.5931918
H    5.4520953  -0.1765054  -1.6015866
O    3.0886447  -3.9158654   1.7304218
H    3.4454090  -4.1557434   2.5854242
H    3.4908071  -3.0706299   1.5311894
O    2.8415267   1.6053379  -1.2053355
H    3.7517407   1.3163425  -1.1433398
H    2.8979917   2.5153553  -1.4960781
O    0.5653080  -3.8634029   0.8337605
H   -0.0530990  -4.3605639   1.3687885
H    1.3956720  -3.9270108   1.3052483
O    1.1382946  -4.5370034  -1.7646148
H    1.4055808  -5.4483875  -1.8820384
H    0.9043410  -4.4729439  -0.8388646
O    1.5587043  -0.2860716  -2.9402333
H    2.1203962  -1.0180021  -2.6860068
H    1.9280773   0.4696388  -2.4838162
O    3.0107125  -2.4041735  -1.9408695
H    3.1288117  -2.2191895  -1.0093735
H    2.5005558  -3.2135848  -1.9619572
O    1.7226373   0.5237230   1.0696893
H    1.6504881   1.1023463   1.8285311
H    1.9903772   1.0993865   0.3536040
O   -0.6709731  -1.0361368  -2.0488282
H   -0.6245761  -1.0842712  -1.0753211
H    0.1579443  -0.6860848  -2.4263799
H   -0.8989533  -1.9022767  -2.4361424
40
   Energy =     -796.8683097995  kJ/mol
O   -3.1646313  -2.8405502   1.3946653
H   -3.8732285  -3.0130777   2.0143229
H   -3.3143366  -1.9413694   1.1032663
O   -1.7181612   0.0829119  -1.7558296
H   -1.3569972  -0.7889405  -1.9148431
H   -1.9737656   0.3984498  -2.6224053
O   -1.4414033  -0.4416598   4.1983062
H   -2.3713513  -0.4618209   4.4233428
H   -1.3342239   0.3639805   3.6930265
O   -3.0193459  -0.2435749   0.6956330
H   -2.8976203  -0.0525274  -0.2341708
H   -3.6597604   0.4030455   0.9916102
O   -0.5587738  -2.3847282  -1.6388643
H   -0.0041090  -2.7597205  -2.3226618
H   -1.2271843  -3.0509202  -1.4799086
O   -4.2773375  -0.2673255   4.4230372
H   -4.6376705   0.0315470   5.2577147
H   -4.4099088   0.4694733   3.8268799
O   -4.1405783   1.6801793   2.4424780
H   -3.2430704   2.0050800   2.5115460
H   -4.6757208   2.4692677   2.3599356
O    0.6401996  -1.5870014   0.7943369
H    0.3484997  -1.9724824  -0.0315970
H    0.5126218  -0.6456942   0.6780791
O   -2.6043403  -4.0164307  -1.0432245
H   -2.9276238  -3.8111247  -0.1661906
H   -2.6067313  -4.9726397  -1.0820803
O   -0.0743774   1.1233352   0.2129031
H    0.6135508   1.6826055  -0.1474062
H   -0.6397362   0.9270616  -0.5338883
O   -1.3924462   1.8896238   2.5728012
H   -0.8433652   2.6135960   2.8731770
H   -1.0195394   1.6403819   1.7274195
O   -5.0092352  -2.7974253   3.3713080
H   -5.9452078  -2.9965654   3.3835497
H   -4.9413040  -1.9380947   3.7869852
O   -0.9660831  -2.3653981   2.6073838
H   -1.1187704  -1.6552445   3.2589619
H   -1.8013532  -2.6498150   2.1907106
H   -0.3092658  -2.0967701   1.9375960
40
   Energy =     -796.6362176530  kJ/mol
O    2.4545296  -1.4021657   0.2762823
H    2.8125844  -1.8728496   1.0286815
H    1.5112778  -1.3767057   0.4359037
O   -0.2226485  -1.3449416   1.0176119
H   -0.5215544  -0.4389193   1.0926464
H   -0.8192836  -1.7427295   0.3838590
O    4.3758206   1.6244572   2.3820532
H    3.7523307   2.2969809   2.6555918
H    4.2770765   0.9276930   3.0306058
O    1.0979565   0.0078486   4.8197030
H    0.7727585  -0.8025385   4.4280778
H    2.0506006  -0.0638181   4.7632720
O    0.4428530  -2.3882889   3.4086987
H    0.0307544  -2.1225590   2.5868631
H   -0.1709956  -3.0133876   3.7937867
O    3.0912353  -2.6545258   2.7683155
H    2.1931834  -2.8071579   3.0616711
H    3.4940409  -3.5226256   2.7670205
O    1.4186869   2.6216067  -0.0202976
H    0.6069462   2.1865968   0.2398845
H    1.6406543   3.1805179   0.7241485
O   -0.7972843   1.3738825   1.2663881
H   -1.6782512   1.6837779   1.0573105
H   -0.6436840   1.6738726   2.1620801
O   -1.9985981  -2.2369050  -0.9370710
H   -1.6748635  -2.3999426  -1.8227719
H   -2.7249099  -2.8508420  -0.8302823
O    0.1035181   2.1860904   3.7196096
H   -0.4578688   2.5882564   4.3821490
H    0.4572598   1.4059412   4.1463240
O    2.2400963   3.5090833   2.5681064
H    2.4000639   4.4011139   2.8755851
H    1.5124687   3.1968729   3.1056324
O    3.8552057  -0.4351725   4.2398987
H    4.5068935  -0.5745604   4.9267214
H    3.7826846  -1.2831650   3.8022909
O    3.3572790   0.9703896   0.1476094
H    2.6348769   1.6030589  -0.0257410
H    3.8417297   1.2001465   0.9629037
H    3.0254465   0.0532787   0.1789226
40
   Energy =     -796.2072115671  kJ/mol
O    2.9993824  -4.5378777  -0.1936037
H    3.1743068  -4.4133448  -1.1262045
H    3.8285686  -4.8523287   0.1661491
O   -0.4293107  -0.7950743  -2.8213914
H   -0.6235731  -0.1106109  -3.4614094
H   -0.8839998  -1.5692930  -3.1525931
O    0.2046032  -5.0011592  -2.8957330
H    0.2188869  -5.3989090  -2.0254213
H    1.0854985  -4.6455282  -3.0114968
O    0.5416165  -5.8270533  -0.1839083
H    0.5341623  -6.7480733   0.0759336
H    1.4467972  -5.5470912  -0.0492965
O   -1.7090171  -3.2080125  -3.2490125
H   -1.0332704  -3.8774514  -3.1438023
H   -2.1660616  -3.4527793  -4.0534072
O   -1.2643127  -4.1112316   1.1477538
H   -1.9196431  -3.9515174   0.4688689
H   -0.6622775  -4.7436669   0.7560518
O   -1.6796681  -0.4920721  -0.3350526
H   -2.3687112  -1.1426909  -0.4683417
H   -1.2197424  -0.4544762  -1.1734476
O    2.1707418  -1.8757451   0.4228965
H    2.2001613  -1.5515243  -0.4770294
H    2.4968585  -2.7736170   0.3652314
O    2.1871971  -1.2404967  -2.3310751
H    2.6895249  -0.4714073  -2.5994397
H    1.2876795  -1.0421040  -2.5906124
O    2.8310841  -3.8459018  -2.8449579
H    3.4369608  -4.0053949  -3.5683712
H    2.7130349  -2.8962537  -2.8357865
O   -0.7621693   1.4291016  -4.4513889
H   -1.2684204   2.1655778  -4.1090968
H   -0.8339394   1.5099241  -5.4022664
O   -2.9972700  -2.9886520  -0.8155233
H   -2.7086243  -3.1603633  -1.7116539
H   -3.9301270  -3.2022358  -0.8188377
O   -0.2259728  -1.7967726   1.2949888
H   -0.7728903  -1.2104160   0.7388837
H   -0.6043226  -2.6950044   1.3420691
H    0.6991531  -1.8175478   0.9853179
40
   Energy =     -796.2060329673  kJ/mol
O   -0.2758739  -0.1530866   3.0782141
H   -0.2920018  -1.0900558   2.8841008
H   -0.5613452  -0.0919180   3.9895954
O    2.1016645  -1.8333729   0.3979285
H    1.6870792  -1.7503370  -0.4606025
H    3.0337228  -1.9339485   0.2055665
O   -1.5066326  -1.5674074  -0.3692747
H   -1.6817630  -0.6855364  -0.0414271
H   -1.2230604  -2.0581435   0.4018390
O   -1.5532655   1.0102627   0.8616820
H   -2.3804197   1.4594510   1.0345895
H   -1.2320192   0.7575384   1.7270042
O    0.6155762  -1.5946889  -1.9431313
H   -0.2342295  -1.6008857  -1.5030823
H    0.5724565  -2.3263303  -2.5585116
O    0.3227299   2.5459347  -0.6401323
H   -0.3470555   2.0734416  -0.1461800
H    0.4512136   2.0228344  -1.4311502
O    3.9234343   1.1801776  -1.4739574
H    3.2029255   0.9525817  -2.0612549
H    4.2775672   0.3373954  -1.1908332
O    2.3095395   0.2927898   2.0917341
H    2.1478523  -0.4308675   1.4867311
H    1.5243568   0.3291282   2.6376451
O    5.0881742   0.0573031   2.1087078
H    4.2289304   0.1212961   2.5251886
H    5.7073072   0.0351427   2.8381147
O   -0.0345608  -2.6309846   1.9072607
H    0.8273629  -2.6431450   1.4915795
H   -0.1280347  -3.5025367   2.2913323
O    1.3664628   0.9171185  -2.7068097
H    1.0293574   0.0254829  -2.6219743
H    1.2223876   1.1416723  -3.6258686
O    4.7580374  -1.2644123  -0.2373256
H    5.0925178  -0.9101062   0.5863498
H    5.4794765  -1.7895435  -0.5831783
O    2.5997103   2.2288815   0.4150605
H    3.2046256   1.9189926  -0.2851052
H    1.7246865   2.4605923   0.0506034
H    2.5222586   1.5723517   1.1328038
40
   Energy =     -795.9403295338  kJ/mol
O    3.7123543  -1.3536175   1.0031719
H    3.2745351  -0.5301746   1.2178983
H    4.6038239  -1.0971337   0.7679075
O    1.2416886  -5.0419433   1.8697427
H    2.0079581  -4.5804959   2.2099613
H    0.6447678  -5.0982593   2.6156417
O   -1.4566177  -1.9502661   1.2812321
H   -2.0704418  -2.4698247   1.8000098
H   -0.9737331  -1.4343824   1.9266294
O    1.9526094   0.7832827   1.3553886
H    1.5439433   0.8344858   0.4915475
H    2.2277294   1.6802251   1.5442131
O    3.2660955  -3.3550878   2.9336054
H    4.0811911  -3.7041963   3.2935968
H    3.5462458  -2.6778879   2.3181646
O    0.0368762  -0.3938689   3.0265807
H   -0.4785243   0.2618519   3.4958822
H    0.6778132   0.1148750   2.5303644
O    0.7918391   0.4175380  -1.0721952
H   -0.1581415   0.3547153  -0.9750279
H    0.9182935   0.9871454  -1.8307516
O   -2.7625706  -3.3774025   3.1169406
H   -2.1133623  -3.9688135   3.4972206
H   -3.5607283  -3.9022738   3.0594453
O   -0.4870514  -4.6886275   4.0484815
H    0.0105533  -3.9541318   4.4073085
H   -0.5431372  -5.3154664   4.7694382
O    1.9246045  -2.1775656  -1.0615447
H    2.6407334  -1.9971029  -0.4529037
H    1.5419053  -1.3193847  -1.2429784
O    1.0711114  -2.5864981   4.5988770
H    1.9037796  -2.7637962   4.1617497
H    0.7457958  -1.7893012   4.1811472
O   -1.8148361   0.1403335  -0.4901945
H   -1.9595728  -0.6298184   0.0591401
H   -2.5462714   0.1357662  -1.1073110
O    0.1630457  -3.5672875   0.1401007
H    0.8373007  -3.0677488  -0.3579223
H    0.5747779  -4.1686171   0.7889958
H   -0.4774101  -2.9684287   0.5683183
40
   Energy =     -795.9017602410  kJ/mol
O    4.0470072  -0.6714267   2.1063350
H    4.8236649  -0.8147770   1.5658678
H    3.9180012   0.2767633   2.0943149
O   -1.3563635   1.9007238   3.2794847
H   -0.6581287   1.8515926   2.6268703
H   -1.9408571   1.1752543   3.0605955
O   -0.9089536  -1.4404664   5.2249452
H   -1.4212972  -1.4263072   4.4167653
H   -0.1415779  -1.9716773   5.0132830
O    1.3040222  -1.4689821   1.7931766
H    2.2372405  -1.3822506   1.5997017
H    1.2740307  -1.9519067   2.6188495
O    3.1424639   1.8873178   2.4491845
H    2.3192491   1.9039989   1.9614443
H    3.5550679   2.7280646   2.2523241
O   -1.0652382  -1.6941379   0.4538369
H   -1.3152467  -2.5145560   0.0292652
H   -0.1670638  -1.8410771   0.7497133
O    3.6638164  -1.2791963   4.7627663
H    4.4201958  -1.4628112   5.3195671
H    4.0343155  -1.1487603   3.8900876
O   -2.3534312  -0.8034762   2.8286583
H   -3.2874226  -1.0119099   2.8204889
H   -2.0259084  -1.1367251   1.9934785
O   -0.6841919   0.8543469  -0.7416278
H   -0.6176063   0.9880369  -1.6869026
H   -0.9460143  -0.0612288  -0.6466465
O    2.3130943   1.2269912   5.0916779
H    2.7718402   0.3879798   5.1299323
H    2.5752266   1.6057495   4.2528215
O    0.7166083   1.2716915   1.5492172
H    0.3642974   1.3232593   0.6609217
H    0.8160649   0.3342174   1.7138441
O    1.4075384  -2.7601936   4.2733880
H    2.2345100  -2.4182487   4.6125678
H    1.4790962  -3.7087412   4.3782128
O   -0.2302260   1.0148831   5.3585830
H    0.7375629   1.1042438   5.2714909
H   -0.6947677   1.4590932   4.6243732
H   -0.4947345   0.0783750   5.4305086
40
   Energy =     -795.8237763893  kJ/mol
O   -1.4623426   3.0070864  -2.4882182
H   -1.1388773   3.4858202  -3.2511306
H   -1.9972502   3.6437482  -2.0145232
O   -1.9918832   1.2668954   1.3979463
H   -1.7812995   2.1878196   1.5509308
H   -2.7374968   1.2876551   0.7983793
O   -5.0475018   3.4243107   0.1555919
H   -5.9668408   3.6437600   0.0055620
H   -5.0011322   2.4783467   0.0182846
O   -2.8405927   0.6115676  -2.6998723
H   -2.3701575   1.4406721  -2.7842983
H   -3.1781883   0.4367402  -3.5781182
O   -4.1931651   0.8528552  -0.2783179
H   -3.8899741   0.7238512  -1.1768079
H   -4.3329462  -0.0324412   0.0571859
O   -1.4618788  -1.3412251  -1.1638858
H   -2.1548305  -1.5545036  -0.5392408
H   -1.8758877  -0.7444133  -1.7869938
O    0.5605987  -0.7559452   2.5060825
H   -0.3236940  -0.9615047   2.8087756
H    1.0788781  -1.5261331   2.7385652
O    0.5165453   2.3496715  -0.5098318
H   -0.0370096   2.5392389  -1.2671246
H    0.1472325   2.8799206   0.1960685
O   -1.0886395   3.9299645   1.2237528
H   -1.6910003   4.4052128   0.6517810
H   -0.8298867   4.5711155   1.8854352
O   -2.8647669   4.6701831  -0.7825931
H   -3.0661135   5.5733095  -1.0268746
H   -3.7064579   4.3000576  -0.5172355
O   -3.5574000  -1.7464629   0.7061445
H   -3.9906696  -2.5984359   0.7537977
H   -3.1817830  -1.6192510   1.5771097
O   -2.1912547  -0.8313864   2.9530443
H   -2.2248656   0.0696447   2.6323192
H   -2.5624813  -0.7865078   3.8339688
O    0.4723078  -0.1558020  -0.0114804
H   -0.2791625  -0.6019253  -0.4455910
H    0.4463902   0.8082165  -0.1604176
H    0.5077954  -0.3666041   0.9406166
40
   Energy =     -795.8137523491  kJ/mol
O    2.9283310  -0.8109905   1.7750440
H    3.6213733  -1.1570095   2.3370177
H    3.3929714  -0.4033073   1.0444587
O   -1.4521567  -0.4691138   2.3040902
H   -0.6106808  -0.0765154   2.5356848
H   -1.9840600   0.2658004   1.9994081
O   -1.9868698  -1.3771174  -1.7370063
H   -2.4637033  -0.5567623  -1.6125131
H   -1.2597917  -1.1466870  -2.3150292
O    3.7243254   0.3113609  -0.5128098
H    3.4451756  -0.2936103  -1.1997862
H    4.5891887   0.6101640  -0.7931301
O    1.0019569   0.8998215   2.6768802
H    1.2033121   1.1852233   3.5678646
H    1.7408593   0.3438992   2.4302531
O   -0.3171019   1.9396478  -1.9776945
H   -1.2662509   1.8781460  -1.8719356
H    0.0104338   2.1297262  -1.0988078
O    2.4507525  -1.5878970  -2.0903396
H    1.7352730  -1.1780672  -2.5761171
H    2.8663922  -2.1729608  -2.7234234
O   -3.0158252   1.2392961  -1.3928122
H   -3.8249476   1.5231080  -1.8178098
H   -3.1145018   1.5137991  -0.4813506
O   -2.5818242   1.9266158   1.2547100
H   -1.7653516   2.4204793   1.1817539
H   -3.1398523   2.4668195   1.8138485
O    1.4070660  -2.6955084   0.2767029
H    1.7317615  -2.4409412  -0.5867898
H    1.9130423  -2.1627920   0.8899341
O    0.0184987   2.6970508   0.8154344
H    0.4168173   3.5657894   0.8653014
H    0.5204462   2.1670671   1.4343183
O    0.2565031  -0.3777147  -3.1497384
H    0.1950602  -0.2435634  -4.0952962
H    0.1761671   0.5001036  -2.7771362
O   -1.0827032  -2.2166749   0.4788611
H   -1.4452226  -1.9114154  -0.3741231
H   -0.1330786  -2.4286623   0.4049688
H   -1.2465622  -1.5656655   1.1870436
40
   Energy =     -795.7994028045  kJ/mol
O    2.1925803   3.6959991  -2.1307069
H    2.5443724   4.4020894  -1.5889228
H    2.4761712   3.9111309  -3.0190457
O    3.2382874   1.5008742   3.6309430
H    4.0775634   1.1794032   3.9597643
H    3.4712906   2.0886568   2.9125612
O    0.8585410   4.2910622   1.2174269
H    0.3469877   4.1900937   2.0199043
H    0.2738745   3.9926437   0.5210343
O   -0.3671193   3.4315907  -1.1483093
H   -1.0488292   3.9118136  -1.6178931
H    0.4139110   3.5300197  -1.6925101
O   -0.5846772   3.5123252   3.4841499
H    0.0379826   3.3275933   4.1870156
H   -1.2467491   4.0710141   3.8908177
O   -0.9359980   0.7772453  -0.3513794
H   -0.8118974   1.6487667  -0.7267468
H   -1.1825346   0.9408676   0.5587298
O    1.4186497  -0.3981337   2.5605310
H    0.5961852   0.0436380   2.7708670
H    2.0953895   0.1595404   2.9437727
O    3.1325645   1.3263321  -0.7754186
H    2.8361293   1.9421950  -1.4452622
H    3.3191034   1.8731022  -0.0124658
O    3.2939378   3.0551666   1.3889812
H    2.4061534   3.4113204   1.3599202
H    3.8563838   3.7934014   1.1554966
O    2.8968218   5.5055661  -0.1262156
H    2.1019989   5.5322803   0.4061322
H    3.1459155   6.4235395  -0.2317067
O   -1.1048340   0.9650840   2.4886406
H   -1.0690591   1.8327982   2.8906898
H   -1.8344581   0.5275011   2.9268428
O    1.2540888   2.6427915   5.2359867
H    2.0419636   2.3029794   4.8121562
H    1.5705350   3.0413709   6.0464480
O    1.3406361  -0.2991874   0.0162996
H    0.4541137   0.0367065  -0.2148690
H    2.0419547   0.2882745  -0.3231506
H    1.4279857  -0.4363835   0.9784497
40
   Energy =     -795.7287885845  kJ/mol
O    0.7596778   2.8898463  -4.5254805
H    1.5464737   3.3534683  -4.2393719
H    0.5918360   3.2232220  -5.4066962
O    3.3854896  -0.3556977  -2.6811061
H    3.9704064   0.3844311  -2.8421432
H    3.8426906  -1.1086426  -3.0551282
O    2.2325621   4.3250728  -0.8668992
H    1.2926890   4.4225927  -0.7153082
H    2.4994665   3.6222826  -0.2747005
O   -0.5630182   4.2017846  -0.3182769
H   -1.0656869   4.9618741  -0.0259767
H   -0.5545282   3.6146873   0.4374321
O    2.6743642   2.2246574   1.0603906
H    3.4155356   2.3994329   1.6400196
H    2.8516768   1.3562909   0.6993490
O   -1.4132303   2.8952302  -2.6711550
H   -1.1989381   3.3708247  -1.8688210
H   -0.7139944   3.1275883  -3.2818351
O   -0.1673032  -0.1166702  -0.0673809
H    0.7727549  -0.2959199  -0.0707998
H   -0.2662773   0.6341169   0.5177466
O    0.9579309   0.0941991  -4.0759260
H    1.0405333   0.9948341  -4.3887914
H    1.7888544  -0.0841050  -3.6358975
O    4.8214791   1.8913269  -2.9000563
H    4.2905949   2.6459478  -3.1541438
H    5.6383100   1.9976572  -3.3872239
O    3.0141552   3.9636852  -3.3694858
H    2.7318323   4.1417724  -2.4725856
H    3.3701165   4.7964314  -3.6788020
O   -0.0268807   2.2252615   1.5534543
H   -0.3467447   2.1765188   2.4540999
H    0.9250625   2.2732798   1.6391846
O    2.6593127  -0.3058586  -0.0450775
H    3.0319825  -1.0559359   0.4179047
H    2.9955695  -0.3836175  -0.9376783
O   -0.9625807   0.4067135  -2.4355610
H   -1.2388942   1.3394954  -2.5114195
H   -0.2678470   0.1888094  -3.0852136
H   -0.6774488   0.1942078  -1.5268659
40
   Energy =     -795.5918880007  kJ/mol
O   -1.7513963  -2.3046327  -1.3272131
H   -1.1265116  -2.6247109  -0.6768898
H   -1.2180919  -2.1128614  -2.0983561
O    0.7183319  -0.6157448   1.7775113
H    0.6094932  -1.5185501   1.4792698
H    1.0005313  -0.6963368   2.6884007
O   -2.9516803   1.4267820  -2.5495328
H   -2.9871817   2.3343383  -2.2479826
H   -2.1054068   1.3533292  -2.9903016
O    2.4503569   0.1885244  -0.3403663
H    2.0672723   0.9545993  -0.7672463
H    1.9425715   0.0830372   0.4639207
O    0.4514057  -2.9876470   0.3394638
H    1.1638116  -2.9097821  -0.2947807
H    0.5249257  -3.8811055   0.6743936
O    0.1383856  -1.5989623  -3.3560138
H    0.1539605  -2.1608410  -4.1305466
H    0.9491387  -1.8072266  -2.8921638
O    1.1922273   2.3950515  -1.6482732
H    0.7021263   2.0339231  -2.3866759
H    1.8079415   3.0098905  -2.0466705
O    2.1769103  -2.0974662  -1.6092269
H    2.3860345  -1.2534588  -1.2095148
H    3.0267049  -2.4665266  -1.8490076
O   -1.6178906   0.9114073   1.3206380
H   -1.2583679   1.7504552   1.0332474
H   -0.8504447   0.3865709   1.5474085
O   -2.6185154   3.9911610  -1.6516870
H   -2.0766085   3.9648303  -0.8633375
H   -3.3238126   4.6016012  -1.4377483
O   -0.6274178   3.3267035   0.2537718
H   -0.2298639   3.9614017   0.8495572
H    0.0628402   3.1254179  -0.3777971
O   -0.3016234   1.1256795  -3.6144437
H   -0.2385119   1.3987794  -4.5294763
H   -0.0966940   0.1909805  -3.6283366
O   -2.9204863  -0.1534308  -0.5870320
H   -2.9829136   0.4626218  -1.3411988
H   -2.5113818  -0.9985962  -0.8525780
H   -2.4442182   0.2509120   0.1625421
40
   Energy =     -795.4949530652  kJ/mol
O    2.1940866   3.4548031  -0.8894137
H    2.7328084   3.6845446  -1.6462815
H    2.8238667   3.2878276  -0.1884519
O    0.4699393   0.5446945   2.8453006
H    0.6058393   1.4627186   2.6116038
H    1.1757495   0.0766377   2.3996484
O    0.9740126   3.2905593   2.5761960
H    0.5434827   3.5258027   3.3978747
H    0.6088619   3.8966804   1.9318875
O    0.2167222   4.8847288   0.3975642
H    0.8895470   4.5833105  -0.2126037
H    0.2684929   5.8395620   0.3592939
O   -0.8158871   3.4708765   4.7083624
H   -0.8972520   4.1228768   5.4041545
H   -0.6813531   2.6432387   5.1696297
O   -2.3114870   3.6304004   0.1746296
H   -2.5185731   3.5657046   1.1067139
H   -1.5075550   4.1486042   0.1428604
O   -2.1328009   0.1653853   1.9694287
H   -1.2456668   0.1099735   2.3240749
H   -2.5319542   0.8999472   2.4352042
O    0.7296364   0.9883346  -0.9544240
H    1.1673746   1.8307605  -1.0750692
H    1.2810536   0.5188299  -0.3288397
O    2.5675389   0.0797842   1.0369329
H    3.1134853   0.8466092   1.2094824
H    3.1915346  -0.6295412   0.8841647
O    3.3915931   2.7145585   1.5086380
H    2.7084750   3.0130886   2.1087053
H    4.2068990   3.0326120   1.8958969
O   -2.8417186   2.8429821   2.8639015
H   -2.2464874   3.1197544   3.5602837
H   -3.7157748   3.0215713   3.2102870
O   -0.4686688   0.9155971   5.4046065
H    0.0292178   0.5379386   4.6798070
H   -0.1603331   0.4446983   6.1785798
O   -1.7515872   1.1929120  -0.3076411
H   -2.0132904   2.1299668  -0.2326380
H   -0.8121479   1.1060488  -0.5568282
H   -1.9472941   0.7033544   0.5134665
40
   Energy =     -795.3660044556  kJ/mol
O    3.1634866   3.1183864  -2.8696882
H    3.3473976   2.1807918  -2.9239496
H    3.9280134   3.5361705  -3.2656762
O    0.3782297   0.5775280  -2.6515150
H   -0.4156445   0.1466492  -2.9676769
H    0.2151583   0.7277921  -1.7205586
O    2.6988329   3.3653674  -0.0648758
H    2.9087183   2.4546901   0.1411976
H    2.8997635   3.4530208  -0.9964310
O    0.1584417   3.4864283   0.6494609
H    0.0800259   3.9152510   1.5014077
H    1.0666516   3.6367117   0.3878868
O    0.0299383   0.8292906   0.0622233
H    0.8370679   0.3965193   0.3398959
H    0.1142826   1.7255445   0.3869791
O   -2.0761948   3.6265981  -0.9931827
H   -1.2745087   3.7496765  -0.4852434
H   -2.3491367   2.7304990  -0.7973250
O   -3.3453111   2.1165977  -4.5347650
H   -3.3924201   2.0158606  -5.4852827
H   -3.0519953   1.2627857  -4.2172400
O    0.5698814   2.9358186  -4.0428948
H    1.3867262   3.3549526  -3.7728159
H    0.5565291   2.1064419  -3.5656032
O    3.0702125   0.3090593  -2.5946281
H    2.1492849   0.1529988  -2.8029279
H    3.5466525  -0.3390017  -3.1131578
O    2.8540007   0.4823161   0.2044957
H    3.1063101   0.2435835  -0.6872430
H    3.4800205   0.0212999   0.7625410
O   -2.3466176  -0.1106380  -3.1218010
H   -2.6092637   0.0793560  -2.2213730
H   -2.7008735  -0.9823818  -3.2962050
O   -2.5975670   0.8041070  -0.5241983
H   -1.7850926   0.5603352  -0.0811274
H   -3.2883661   0.5691689   0.0950368
O   -1.7232903   3.8346730  -3.4897235
H   -1.8574425   3.8105013  -2.5234914
H   -0.8094970   3.5880100  -3.7270520
H   -2.3735774   3.2729540  -3.9520914
40
   Energy =     -795.1843306121  kJ/mol
O    3.5973105  -1.2192957   2.3215516
H    4.3717683  -1.7514331   2.1401784
H    3.6856969  -0.4620103   1.7431417
O    0.0547199  -1.0214402   5.2190665
H   -0.4175475  -0.2518303   5.5361080
H    0.9722076  -0.7498134   5.2021367
O   -1.9725740   0.7645397   2.0361055
H   -2.8369067   0.6859614   2.4393494
H   -1.5729428   1.5180630   2.4700972
O    3.1010403   0.9958358   0.7525536
H    2.4998437   0.7068403   0.0663353
H    3.6775536   1.6237885   0.3176293
O    2.7391646  -0.1746741   4.7658363
H    3.3943788  -0.0693739   5.4553705
H    3.1889351  -0.6691387   4.0809549
O    1.3845312   1.5224326   2.9746843
H    1.9211105   1.1302389   3.6632465
H    1.9585340   1.5496801   2.2094199
O    1.1636579  -0.1795628  -0.7785838
H    0.3356989   0.3003440  -0.7835490
H    1.2646700  -0.4930566  -1.6771212
O   -3.9281171   0.7839319   3.9065370
H   -4.6770138   0.2296167   4.1250311
H   -3.3802476   0.7672033   4.6910180
O   -0.8412703   2.7678643   3.5829113
H    0.0802342   2.6029803   3.3841803
H   -0.9543227   3.7066228   3.4352535
O    1.0875532  -2.0852495   1.2838889
H    1.9457829  -1.9317662   1.6785228
H    1.0766793  -1.5252807   0.5078940
O   -1.6860626   1.1701079   5.6623678
H   -1.3792916   1.8947484   5.1177221
H   -1.8060513   1.5560322   6.5298448
O   -1.1361344   1.2244768  -0.5725247
H   -1.8042641   1.3024542  -1.2532402
H   -1.6295728   1.0544520   0.2296358
O   -0.7717694  -1.3580153   2.8487413
H   -1.2060173  -0.5443202   2.5301274
H   -0.0515760  -1.6330529   2.2505261
H   -0.4515396  -1.2536566   3.7645730
40
   Energy =     -795.0782904248  kJ/mol
O   -2.3590759  -3.6832391   1.0301287
H   -1.4978467  -3.3876211   1.3246547
H   -2.3086081  -4.6383896   1.0616201
O   -2.3429295   1.4103641   2.1139464
H   -1.6262600   1.0190851   1.6148104
H   -2.5536572   2.2149989   1.6406516
O   -0.2688023   0.0889669   0.8100132
H    0.5814052   0.5273277   0.8389643
H   -0.1232834  -0.7463878   1.2537001
O   -3.2076019  -2.3759221  -1.3162238
H   -2.9127055  -2.9306652  -0.5943183
H   -3.4201845  -2.9896495  -2.0190742
O   -1.5980626  -0.0515058  -1.7529675
H   -2.0203088  -0.9092141  -1.7094263
H   -1.0530461  -0.0122177  -0.9673055
O   -5.0463784  -0.3782303  -0.4719257
H   -4.5344125  -1.1129258  -0.8095123
H   -4.7235033   0.3816561  -0.9558426
O   -1.3160234   0.9072314   4.6300991
H   -1.5859575   1.4431387   5.3756125
H   -1.7222721   1.3279298   3.8725860
O   -3.8898355  -2.3161177   3.0130318
H   -3.5085389  -2.8869572   2.3462436
H   -3.1816130  -2.1741003   3.6408082
O   -1.5080856  -1.7644769   4.4410015
H   -1.4552059  -0.8257417   4.6194146
H   -1.3520972  -2.1790950   5.2893002
O   -0.1725601  -2.3657519   2.1565724
H   -0.4910388  -2.1906832   3.0418822
H    0.6862866  -2.7677123   2.2856512
O   -3.6197893   1.7055780  -1.6990403
H   -2.8327405   1.1802707  -1.8420705
H   -3.8469304   2.0386945  -2.5669640
O   -3.1530209   3.3602481   0.4843711
H   -3.3081918   2.9609453  -0.3713920
H   -2.8302702   4.2386843   0.2842886
O   -4.4341013  -0.0684091   1.9498195
H   -4.7117735  -0.1785641   1.0208686
H   -4.2698739  -0.9310114   2.3754158
H   -3.6555444   0.5156070   2.0202470
40
   Energy =     -794.9296429453  kJ/mol
O    4.0676038   2.5734231   0.6992229
H    3.4212135   3.1376943   1.1230495
H    4.6701478   3.1798352   0.2690410
O   -1.3420283   1.4343957   3.4950554
H   -0.9176300   1.7517892   2.6981873
H   -2.0606589   0.8854711   3.1818413
O    0.9519712  -1.9301315   3.1659527
H    0.2382893  -2.0132738   2.5338160
H    1.7366029  -1.8210798   2.6290057
O    0.9857593  -0.1524165  -0.0757555
H    1.1744780   0.0328356  -0.9954936
H    1.8094282  -0.4909146   0.2747297
O    1.9919512   3.6300095   2.2056309
H    1.8226078   4.5459398   2.4252801
H    1.1895730   3.3339378   1.7762335
O   -0.9496760  -1.7941486   1.0201594
H   -0.3790373  -1.2902871   0.4402057
H   -1.1410810  -2.5948098   0.5321461
O    4.5488137   0.6390895   2.4724192
H    5.4475634   0.5349974   2.7842927
H    4.5960830   1.3547244   1.8387917
O   -3.0023145  -0.0154718   1.7166265
H   -2.4423862  -0.7480317   1.4603304
H   -3.8560870  -0.4135877   1.8852311
O   -2.3231634   1.8981026  -0.2793386
H   -2.8057910   1.3259134   0.3169176
H   -2.9858779   2.4926322  -0.6303307
O    2.6036924   1.7344230   4.2325768
H    2.3519645   2.4618449   3.6639454
H    3.3272075   1.3094217   3.7724126
O   -0.0392352   2.1807132   1.1713719
H    0.3828930   1.4201631   0.7723450
H   -0.7882598   2.3642142   0.6046790
O    3.0332647  -1.3124790   1.3393893
H    3.6684668  -0.6997619   1.7094532
H    3.5649924  -2.0269104   0.9890970
O    0.5923400   0.1987457   4.5360138
H    1.3778204   0.7747953   4.4779354
H   -0.2087243   0.6588168   4.2216633
H    0.7311394  -0.6394441   4.0560574
40
   Energy =     -794.6709991662  kJ/mol
O   -1.6308353   1.1366613   2.6641488
H   -1.9669822   0.3129217   2.3115731
H   -0.9132465   0.8756668   3.2410365
O    2.6170742   0.8680041   2.5264329
H    3.4831082   0.9198628   2.9303476
H    2.0337380   0.6139532   3.2412953
O   -1.4782846   1.6084635  -1.4969616
H   -1.7802348   0.7113981  -1.3557129
H   -0.7206349   1.5184490  -2.0746428
O    1.1309905  -0.6591446   0.5951864
H    1.8930662  -0.1238788   0.8156007
H    1.2626479  -0.8978176  -0.3221755
O    0.5199253  -0.0466702   4.1280443
H    0.4661834  -0.1165762   5.0809746
H    0.4374805  -0.9477194   3.8163323
O   -2.2740409  -1.4764634   1.6555704
H   -1.4957775  -1.9320662   1.9758568
H   -3.0064257  -1.9321099   2.0701185
O    0.4353611  -1.6063130  -2.0320862
H   -0.4853736  -1.6545404  -1.7756237
H    0.6251852  -2.4658667  -2.4075666
O    0.2234860  -2.2335494   2.4789822
H    0.6060988  -3.1064609   2.5654938
H    0.7063676  -1.8303151   1.7578173
O    1.7073881   2.9140353   0.8662956
H    2.0282058   2.3829336   1.5948958
H    2.0906340   2.5101065   0.0879542
O    0.8114880   0.9049775  -3.0331902
H    0.8343463   1.0815108  -3.9734906
H    0.7201171  -0.0455312  -2.9696624
O    2.8035085   1.3050158  -1.1174066
H    2.2554746   1.2652844  -1.9009444
H    3.6728340   1.5360846  -1.4441046
O   -2.1179877  -1.1452647  -1.0950814
H   -2.2206876  -1.3210633  -0.1599884
H   -2.9384669  -1.4438509  -1.4868868
O   -0.7973760   2.6195734   0.7492715
H    0.1684634   2.7502708   0.7967910
H   -1.0630959   2.2501896  -0.1139400
H   -1.1167082   2.0647583   1.4857447
40
   Energy =     -794.4086139180  kJ/mol
O   -1.2857936  -1.9023193  -1.7836816
H   -0.4053838  -1.7147240  -2.1085476
H   -1.8673526  -1.4350887  -2.3831279
O    4.1395403  -1.1137269   0.8551091
H    3.7615295  -0.3850088   0.3632463
H    5.0671910  -1.1062930   0.6200346
O   -1.2198582  -3.2589960   2.2493675
H   -0.5076006  -3.8558177   2.0205789
H   -1.0038354  -2.9542069   3.1304402
O    0.2306862   0.5717943   1.2876490
H    0.5587352   0.4330122   2.1758915
H    1.0115833   0.5380433   0.7354609
O    2.4006604   0.5372926  -0.5663814
H    2.1040904  -0.0331314  -1.2752637
H    2.5266903   1.3902789  -0.9815705
O   -0.1190890  -2.3668041   4.7093472
H   -0.5881473  -2.5338086   5.5266262
H    0.6581540  -2.9227632   4.7608649
O    3.4324133  -1.4631404   3.5927720
H    3.7367082  -1.3019625   2.6998681
H    2.7621962  -0.7964837   3.7418664
O    1.8823517  -2.6551951   0.2172841
H    2.7550232  -2.4096414   0.5238770
H    1.7053067  -3.4934729   0.6436603
O    1.4388197  -1.5579673  -2.1304660
H    1.8687819  -1.9070109  -2.9109482
H    1.6619130  -2.1777098  -1.4362039
O    1.1458099  -4.7689041   1.9200049
H    1.6075995  -4.5994957   2.7409205
H    1.1745950  -5.7202754   1.8204298
O    2.2125269  -3.7185288   4.2306002
H    2.7537541  -2.9708002   3.9779613
H    2.7422391  -4.1925455   4.8713532
O    1.0446353   0.0513044   3.9377030
H    0.9372771   0.7808234   4.5477256
H    0.5282895  -0.6584256   4.3191760
O   -1.4261704  -1.2565154   0.7112426
H   -0.7700111  -0.5667096   0.9252716
H   -1.3897113  -1.4997049  -0.2330641
H   -1.3170069  -2.0393872   1.2834145
40
   Energy =     -794.3925750193  kJ/mol
O    3.1153829   0.4460669   4.4017282
H    3.4544036   0.7542602   5.2419265
H    3.6671554   0.8754876   3.7482787
O    6.5373396  -1.6301485  -1.2267215
H    7.1808746  -1.2771095  -1.8407879
H    5.8804871  -2.0494476  -1.7822252
O    1.1717272  -2.4165178   0.1448432
H    0.8561521  -2.3873563   1.0478455
H    1.7654787  -3.1667187   0.1222849
O    3.0973023  -2.3876663   3.9178656
H    3.1916416  -1.4701286   4.1729656
H    2.1835060  -2.4681594   3.6451964
O    4.3481524   1.5291240   2.1909351
H    4.7438141   0.8436872   1.6529022
H    5.0062372   2.2234515   2.2171078
O    4.7345438  -3.0131999   1.9453428
H    5.5490502  -3.3703077   2.2987612
H    4.1900466  -2.8501404   2.7152685
O    0.5593781   0.5719381   3.3932431
H    1.3390879   0.6407965   3.9438450
H   -0.1049177   1.0851944   3.8527323
O    3.2631342  -4.2796405   0.0180221
H    3.2028507  -5.2330966   0.0740451
H    3.8415870  -4.0329968   0.7394169
O    4.1706011  -2.6887327  -2.1312506
H    3.8896950  -3.4016206  -1.5578975
H    3.8658243  -2.9461581  -3.0011325
O    1.7001688   1.6360319   1.0136772
H    1.1560858   1.3322112   1.7399815
H    2.5249610   1.8954301   1.4238986
O    4.8859038  -0.6261347   0.5975630
H    5.5512304  -0.7492982  -0.0792107
H    4.8940261  -1.4444154   1.0937504
O    0.4537642  -2.1603337   2.8693606
H   -0.3088469  -2.6372127   3.1962583
H    0.2724425  -1.2445526   3.0798805
O    2.5200236  -0.3414112  -0.3802955
H    2.1476644   0.4359350   0.0771617
H    3.4554322  -0.4800582  -0.1395187
H    1.9878409  -1.1414398  -0.2102326
40
   Energy =     -794.1826077519  kJ/mol
O    3.1332709   2.5987638  -1.6138910
H    3.8101385   3.2551438  -1.7778017
H    3.2003621   2.4136172  -0.6773704
O    4.2666096  -0.9188420   0.8094886
H    4.0808298   0.0185745   0.8603546
H    3.7360574  -1.3066863   1.5051483
O    1.4528515  -3.1219741  -1.3438042
H    1.2169511  -3.2763690  -0.4292745
H    0.7368116  -2.5895293  -1.6896953
O    0.4475279   2.7425033  -2.3994823
H    1.3475904   2.9263941  -2.1312976
H    0.0837121   3.5992012  -2.6220986
O    3.2785940   1.7451499   1.0279832
H    2.4285039   1.5302976   1.4114365
H    3.6989629   2.3089810   1.6770100
O   -0.6392562  -0.6625525   0.6779774
H   -0.4515747  -1.5735613   0.9031214
H   -0.6641202  -0.6520405  -0.2786430
O    0.5752121   0.4711829  -3.8258772
H    0.4190539   1.3513385  -3.4841289
H    0.3565336   0.5324702  -4.7555411
O    0.5563131  -3.1704209   1.3306675
H    1.1935640  -2.8473399   1.9673631
H    0.1957114  -3.9608234   1.7320171
O    2.3585007  -1.6283205   2.7996751
H    2.6478877  -1.7849760   3.6983216
H    1.8820299  -0.7994489   2.8420849
O    3.2835967   0.1733671  -3.0779971
H    2.4019883   0.1854951  -3.4501137
H    3.3539664   0.9998650  -2.6007124
O    1.0244883   0.7081372   2.1918852
H    0.4112782   0.3203437   1.5678332
H    0.4748875   1.2322737   2.7741834
O   -0.5763133  -1.3326344  -2.0919561
H   -1.4097610  -1.6637457  -2.4259943
H   -0.2793391  -0.7138604  -2.7588716
O    3.6032062  -1.7944593  -1.4987781
H    3.5009234  -1.0525789  -2.1243477
H    3.8787161  -1.4794674  -0.6172680
H    2.7881564  -2.3283709  -1.4456959
40
   Energy =     -794.1543522626  kJ/mol
O    1.9436878  -1.4244234  -1.2603761
H    1.8948756  -2.3708390  -1.1270865
H    2.6077884  -1.3117952  -1.9401823
O    3.9342471   2.3023722  -0.8088412
H    3.6779086   3.1321081  -0.4067466
H    3.6356007   2.3726587  -1.7153297
O    3.1761248   1.9400683  -3.4810520
H    3.4395231   1.0218881  -3.5395140
H    3.6093856   2.3616763  -4.2229300
O   -0.3616677   0.1500009  -1.5245511
H    0.3545225  -0.4832929  -1.4814020
H   -1.1099464  -0.3552595  -1.8417925
O    0.4629439   2.5189334  -2.8622969
H    1.3411734   2.3364884  -3.1958806
H    0.1412608   1.6708854  -2.5570333
O   -0.6054742   1.8731344   0.7324886
H   -0.6298688   1.2190643   0.0343135
H   -0.4240574   2.6979387   0.2823363
O    2.4599571   3.6039202   2.9052213
H    2.5144755   4.1298722   2.1075663
H    2.0393191   4.1793798   3.5437831
O    3.0817475   0.2121468   0.7584125
H    2.6871692  -0.4523515   0.1939648
H    3.3454757   0.9101329   0.1591511
O    5.8196136   0.2864986  -1.3003644
H    5.4529209   1.1012667  -0.9575222
H    6.1383978  -0.1775015  -0.5264576
O    3.9638061  -0.6757824  -2.9781738
H    4.3357996  -1.2556823  -3.6423938
H    4.6999314  -0.4652345  -2.4040306
O    2.6801286   4.6009192   0.3315413
H    3.0158063   5.4782021   0.1483842
H    1.8249864   4.5768285  -0.0974141
O    0.2386879   4.1082257  -0.7649823
H   -0.3977894   4.7964147  -0.9577097
H    0.3414238   3.6379469  -1.5921065
O    1.3754069   1.3720419   2.2169907
H    2.0337790   0.8592818   1.7112151
H    1.7604594   2.1987600   2.5640603
H    0.5778803   1.5490876   1.6833318
40
   Energy =     -793.7886485119  kJ/mol
O    2.6573013   2.0881942  -1.2158356
H    3.3180090   2.7491473  -1.4218880
H    2.7930333   1.8941738  -0.2885901
O    3.8475938  -1.4366220   1.1528356
H    3.2822476  -1.7955713   1.8364951
H    3.7153726  -0.4902097   1.2045323
O    1.0319941  -3.6612245  -1.0056368
H    0.3100521  -3.1630204  -1.3883162
H    0.7803956  -3.7837508  -0.0904665
O   -0.0152085   2.0558565  -1.8497089
H    0.8862164   2.3186803  -1.6647549
H   -0.5053556   2.8775593  -1.8699981
O    3.0480860   1.3127768   1.4322935
H    3.5663631   1.8523982   2.0289919
H    2.2298797   1.1533135   1.9023586
O   -0.0013346  -0.0782017   0.0493763
H   -0.2046598   0.6654757  -0.5175928
H   -0.4708072  -0.8142261  -0.3426887
O    0.0979430  -0.0691073  -3.6078812
H   -0.0636868   0.0650718  -4.5415423
H   -0.0752152   0.7835945  -3.2094253
O    0.1432752  -3.7414575   1.5952796
H    0.7333914  -3.3220267   2.2211327
H   -0.0617031  -4.5889858   1.9896536
O    1.8883167  -2.0886068   3.0874261
H    1.4148049  -1.2573061   3.1114485
H    2.1379522  -2.2489240   3.9972787
O    2.8125311  -0.3207660  -2.7428003
H    2.8381727   0.4920873  -2.2383568
H    1.9383244  -0.3341787  -3.1319455
O    0.7103687   0.3601164   2.5454540
H    0.2432888   0.1840239   1.7289498
H    0.0656564   0.7976396   3.1011254
O   -1.0270568  -1.9225607  -1.8573909
H   -1.8897217  -2.2829476  -2.0617968
H   -0.8006459  -1.3936290  -2.6221265
O    3.1420305  -2.2968236  -1.1502201
H    2.3312707  -2.8368554  -1.0934773
H    3.0307269  -1.5546639  -1.7739156
H    3.4201683  -1.9812901  -0.2697295
40
   Energy =     -793.6675363770  kJ/mol
O    0.2567378  -3.2130169   0.3771191
H   -0.0298744  -3.7774155  -0.3406267
H    1.1921543  -3.3944472   0.4661723
O    4.5106346   0.2609729   3.1594825
H    4.3026508   1.1949815   3.1445812
H    4.1269333  -0.0831776   2.3531420
O    0.9188873   1.0931127   4.2253322
H    1.3483994   1.6184328   3.5504919
H    0.1700572   0.6966990   3.7804043
O    0.4017412  -0.3769793   0.5127269
H    0.2338588  -1.2818771   0.2503783
H   -0.1955462  -0.2246499   1.2447752
O    2.9076241  -3.1975384   1.0901539
H    3.2395539  -2.3412122   0.8211200
H    3.6116300  -3.8075149   0.8707097
O    0.6329653   1.9216389  -1.0228533
H    0.2409926   1.9772985  -1.8941228
H    0.3649890   1.0639727  -0.6935380
O   -0.6815577  -3.0043960   2.9644855
H   -1.2292899  -3.6975805   3.3323659
H   -0.5393040  -3.2679282   2.0555489
O    2.8220929   2.4992142   2.5906275
H    2.8678216   3.4268473   2.8214023
H    2.8821066   2.4863129   1.6355970
O    3.1738349   2.0857227  -0.1608242
H    3.7797892   2.6305673  -0.6626359
H    2.3429903   2.1556742  -0.6305638
O    2.0422161  -2.9075882   3.8079998
H    2.4419936  -3.0596110   2.9518934
H    1.1010677  -2.9770982   3.6490680
O    3.1502954  -0.5264651   0.8391049
H    3.4618579   0.1549038   0.2436921
H    2.2042982  -0.3896650   0.8862896
O   -1.1436008  -0.2740067   2.8271433
H   -2.0445918   0.0369026   2.9131774
H   -1.1923050  -1.2087943   3.0262696
O    2.7364219  -0.6216006   4.7260186
H    2.4666344  -1.5062158   4.4148011
H    3.5287777  -0.3055151   4.2522594
H    2.0027438   0.0179111   4.6558264
40
   Energy =     -793.5196215075  kJ/mol
O    0.0116340   0.0321398   1.4136135
H   -0.0107776  -0.6359106   0.7287356
H   -0.0456009  -0.4609959   2.2317776
O    3.2634657   4.2419782  -2.1559844
H    2.3935342   4.4695305  -2.4835367
H    3.8671749   4.6262378  -2.7913826
O    0.0915772   2.4491208  -1.5525767
H    0.2226469   1.6253049  -2.0216176
H   -0.6347126   2.2721019  -0.9550663
O   -1.6314801   2.0730226   0.6179562
H   -1.2273021   1.2994352   1.0104534
H   -2.5719072   1.9016636   0.6636088
O    0.6033772   4.7931650  -2.6122822
H    0.2449199   3.9412149  -2.3642085
H    0.1791057   4.9986945  -3.4451102
O   -0.4793471   4.3774702   1.7684366
H   -0.9633358   3.6328958   1.4117644
H   -0.4442628   5.0076534   1.0490692
O    3.0548634   5.5223448   0.3983968
H    3.2985631   5.0907441  -0.4202500
H    2.2674975   6.0212023   0.1814928
O    2.4345715   1.4583198   1.1857587
H    1.6330134   0.9376280   1.2330443
H    2.6668791   1.4573854   0.2573819
O   -0.0463504  -1.4948058  -0.7961565
H    0.4975313  -1.0955824  -1.4748793
H    0.1382766  -2.4315932  -0.8609133
O    1.2908964   0.1303605  -2.6486570
H    1.4014408  -0.1363584  -3.5610671
H    2.1422746   0.4888191  -2.3986293
O    0.3646575   6.2376274  -0.2497363
H   -0.0157588   7.1143921  -0.2989119
H    0.3057622   5.9000615  -1.1432864
O    3.3853122   1.5244305  -1.5060741
H    3.3716032   2.4384532  -1.7893157
H    4.3128216   1.2887394  -1.5008557
O    1.9937268   3.8274406   1.9893273
H    2.4808217   4.4779128   1.4491329
H    1.0371168   4.0197791   1.9987510
H    2.1690455   2.9154849   1.6896845
40
   Energy =     -793.4844644862  kJ/mol
O   -1.9017019   1.7378052   3.1492802
H   -2.3903218   2.5461413   3.3032112
H   -1.9046234   1.6331206   2.1980264
O   -5.1582700  -1.2779547   1.3610701
H   -4.5009867  -1.2393936   0.6665609
H   -5.9099953  -1.7102587   0.9562573
O   -2.2769329  -4.0304316   2.5646671
H   -2.0609573  -3.9003399   1.6414760
H   -1.4486569  -3.8990001   3.0256832
O    0.9117675   0.2117934   1.1054205
H    1.0494060   0.4535883   2.0210853
H    1.0230973  -0.7385661   1.0888736
O    0.6705802   1.0946354   3.8519007
H   -0.1649106   1.5329294   3.6915737
H    1.2477889   1.7878992   4.1713797
O    1.1063643  -2.6475564   1.1072557
H    1.9666864  -2.9657481   0.8343983
H    1.0042303  -2.9698103   2.0025614
O   -0.0849187  -1.1525201   5.2218292
H    0.1506968  -1.1505095   6.1493704
H    0.3235504  -0.3623471   4.8687983
O   -1.3472194  -3.3692419  -0.0019013
H   -1.3309520  -3.9930470  -0.7274727
H   -0.4255261  -3.1788423   0.1715366
O   -3.0978353  -1.1068617  -0.3148725
H   -2.4805010  -1.8376054  -0.2872473
H   -2.5728504  -0.3404354  -0.0850184
O   -2.8131863  -0.4825756   4.6488520
H   -1.9463676  -0.7608143   4.9439110
H   -2.6444878   0.2761055   4.0904658
O   -1.5264070   1.1213614   0.5258303
H   -1.4953549   1.7875767  -0.1604963
H   -0.6237935   0.8124346   0.6013579
O    0.3029249  -3.4046720   3.6494820
H    0.7258523  -4.0953682   4.1593078
H    0.2538392  -2.6600387   4.2486173
O   -4.0009882  -2.3286212   3.3503787
H   -3.3557032  -2.9961096   3.0499588
H   -3.5677614  -1.6253795   3.8699470
H   -4.5023493  -1.9573369   2.6000650
40
   Energy =     -793.4458823147  kJ/mol
O    2.4080591   0.5979535   1.5245117
H    2.7299301   1.4049320   1.1232188
H    2.3580197  -0.0264271   0.8009813
O   -1.2542131  -1.0364236  -1.1440741
H   -0.7829877  -1.7278563  -1.6085294
H   -2.1090829  -0.9990728  -1.5726224
O   -0.4687056  -3.8500383   1.9227546
H    0.0848694  -4.1947258   1.2223285
H    0.1024178  -3.8263061   2.6902870
O    3.7741445  -3.5444327   3.2385776
H    4.4202182  -3.9994533   3.7783889
H    2.9354987  -3.7298442   3.6606522
O    3.4991013  -0.6730654   3.7941093
H    3.7955259  -1.5352589   3.5032382
H    3.3093212  -0.1989475   2.9847596
O    3.5607323  -3.9126961   0.5249067
H    3.7268545  -3.8853753   1.4669832
H    4.4124494  -4.1121303   0.1367633
O    1.1419894  -1.0659450   4.9083843
H    2.0399542  -0.8380655   4.6684232
H    1.0340682  -0.7169037   5.7929036
O    1.0960140  -4.8634761  -0.2302281
H    1.0123573  -5.8109566  -0.3357442
H    2.0148606  -4.7279435   0.0004301
O    0.5613854  -2.8690082  -2.1204841
H    0.6857384  -3.1102155  -3.0382022
H    0.6606280  -3.6911144  -1.6407513
O   -0.0958783   0.2463973   2.7258894
H    0.7086995   0.5032412   2.2758482
H    0.2020279  -0.1308059   3.5534285
O    2.0049165  -1.5755070   0.0066718
H    2.6499825  -2.2743399   0.1133190
H    1.6493497  -1.7091879  -0.8717091
O    1.1923507  -3.6825951   4.2142049
H    1.0808296  -2.8109845   4.5932949
H    0.8933680  -4.2816878   4.8979800
O   -1.3167704  -1.5078410   1.3979255
H   -0.8312480  -0.8268613   1.9006385
H   -1.2974089  -1.3225440   0.4400759
H   -0.9775360  -2.4017332   1.5930210
40
   Energy =     -793.2603930222  kJ/mol
O    1.0301268  -1.5091353   4.0822513
H    0.8361264  -0.7445265   4.6240894
H    0.8808250  -2.2570172   4.6603801
O   -0.0646088   1.5886375  -1.1699555
H    0.8590007   1.8264769  -1.2488813
H   -0.3972712   2.1478971  -0.4682321
O    2.8407512   1.9136915   3.5175189
H    2.0967160   1.7273112   4.0898171
H    3.1721083   1.0517296   3.2663705
O    3.3825232  -0.7893875   2.7857840
H    2.6866570  -1.2252806   3.2773312
H    4.1842828  -1.2352032   3.0583296
O    2.2392204   3.4698068   1.4630563
H    2.6924630   4.3008780   1.6035668
H    2.4847108   2.9323499   2.2158683
O    2.8169938  -0.7699047   0.0044922
H    3.0596749  -0.8331802   0.9280469
H    2.9873351   0.1430850  -0.2263432
O   -0.4545437   3.2650979   1.1445659
H    0.4674305   3.4664672   1.3035161
H   -0.8659835   4.1179584   1.0060107
O   -0.8344816  -1.0228830   1.9803741
H   -0.2263793  -1.3338497   2.6507193
H   -1.1235339  -0.1672693   2.2969579
O   -1.4064811   1.5432664   3.0647515
H   -2.3291870   1.7301112   3.2366642
H   -1.1376228   2.2166895   2.4401974
O    0.5168387   1.0435644   4.9707341
H   -0.2406221   1.3305522   4.4610848
H    0.3517616   1.3749414   5.8532250
O    4.4622562   2.9846108  -2.6742562
H    4.1469420   3.2753877  -3.5297543
H    5.2974537   2.5556703  -2.8594761
O    2.6755504   1.8956936  -0.8130458
H    3.2838544   2.2277793  -1.4729977
H    2.7238890   2.5323612  -0.1001861
O    0.3008955  -0.7747290  -0.2977360
H   -0.1441811  -0.8924336   0.5626349
H    0.0716104   0.0837621  -0.7009814
H    1.2673650  -0.8803809  -0.2143096
40
   Energy =     -793.1886560030  kJ/mol
O   -2.5922522  -2.0304888  -0.7966180
H   -1.9168659  -2.3775967  -1.3790446
H   -2.3166793  -2.3016776   0.0788062
O   -1.0127967  -0.1996703   2.9666000
H   -1.1806311  -1.0926911   2.6662725
H   -1.5957322  -0.0853180   3.7169073
O   -1.6120948   1.1659255  -3.2453210
H   -1.0143862   1.9064102  -3.1439398
H   -1.0617557   0.4571367  -3.5778816
O    1.0819093  -0.3860139  -0.7400139
H    0.6122965   0.1623896  -0.1118669
H    1.2982755  -1.1796374  -0.2509344
O   -1.3289039  -2.7142683   1.6446697
H   -1.6256143  -3.4830357   2.1313020
H   -0.4819617  -2.9723765   1.2814614
O   -0.3764990  -2.9527660  -2.3138123
H   -0.5486000  -3.6423475  -2.9546788
H   -0.0528505  -2.2173757  -2.8337201
O    2.2160955   0.8445097  -2.7407366
H    3.1683029   0.9026958  -2.8166755
H    2.0677557   0.4426255  -1.8849705
O    0.9551883  -3.1118056   0.1152976
H    0.6221653  -3.2676686  -0.7682485
H    1.6339762  -3.7754550   0.2364082
O   -0.6280237   1.1931013   0.7066376
H   -0.4228641   2.1275772   0.7293427
H   -0.7807715   0.9586789   1.6218236
O    0.4751869   3.0103499  -2.7342958
H    1.2153801   2.4048243  -2.7704073
H    0.6901304   3.6903617  -3.3724452
O    0.1273109   3.6765925   0.0238410
H    0.2385286   3.6235163  -0.9251926
H   -0.2738816   4.5329065   0.1708861
O    0.3408968  -0.7899294  -3.9721276
H    0.4969408  -0.9381673  -4.9046119
H    1.1140824  -0.3122029  -3.6724398
O   -2.4448663   0.4986765  -0.9392097
H   -2.1665231   0.7715526  -1.8337762
H   -2.5533056  -0.4693623  -0.8815263
H   -1.8262803   0.8272284  -0.2598050
40
   Energy =     -792.9459399453  kJ/mol
O    2.5760873   1.2845850  -2.7872397
H    3.4036618   1.6540699  -2.4799085
H    1.9138976   1.6685066  -2.2128180
O    4.9439727   0.6711474   0.6620986
H    5.6257781   0.8420438   1.3115500
H    5.1771255   1.2257333  -0.0821632
O    0.4884885  -2.1972390  -1.6518984
H   -0.1045268  -1.5036905  -1.3634983
H    0.6118751  -2.7450602  -0.8769668
O    2.1669862   0.3112994   0.6795104
H    3.0744901   0.5337845   0.8863638
H    1.8082839   1.1070914   0.2872108
O    5.2100122   1.7810815  -1.8378387
H    5.6916907   1.0653125  -2.2519787
H    5.6912446   2.5698775  -2.0869721
O   -1.0719923  -0.1479140  -0.4112341
H   -0.8842844  -0.3871661   0.4961663
H   -2.0257068  -0.1903195  -0.4781794
O    0.2161950  -0.9774693   1.9046851
H    1.0027513  -0.4719543   1.7006385
H    0.0335148  -0.7770103   2.8224516
O    4.6358405  -1.7292796  -0.7294121
H    4.7426599  -1.0255245  -0.0897484
H    4.4139180  -2.4984722  -0.2050607
O    6.3877508  -0.5460311  -2.5678761
H    6.5850787  -0.9431048  -3.4159594
H    5.9892772  -1.2520168  -2.0592955
O    3.7427261  -3.6230130   0.9928908
H    2.7884229  -3.6942687   0.9839838
H    4.0499148  -4.5253128   1.0785723
O    0.9075013  -3.4422585   0.8518658
H    0.6350285  -2.7071413   1.4006940
H    0.3482230  -4.1680740   1.1280015
O    0.6146650   2.0417515  -0.8777915
H    0.2222254   2.9123799  -0.8157546
H   -0.1277934   1.4398824  -0.8292088
O    2.7220517  -1.2116962  -2.3510715
H    1.8639891  -1.5818485  -2.0701777
H    2.6533618  -0.2553144  -2.5321824
H    3.4205450  -1.3991912  -1.6959849
40
   Energy =     -792.8854950521  kJ/mol
O   -1.7221760  -2.2460622  -1.2904484
H   -1.1869418  -2.6591329  -0.6131388
H   -1.0909990  -1.9389533  -1.9409489
O    0.7502527  -0.6525544   1.5901398
H    1.2022180  -0.6506393   2.4336888
H    0.6145535  -1.5790915   1.3927422
O   -3.0151440   1.4481256  -2.5084768
H   -3.0507863   2.3521549  -2.1965283
H   -2.1893692   1.3924790  -2.9889460
O    1.9221802  -0.0531944  -0.8696406
H    1.9151087   0.8709373  -1.1182000
H    1.5719986  -0.0648170   0.0209149
O    0.4345188  -3.1199072   0.4066791
H    1.1794656  -3.1593173  -0.1927809
H    0.4110657  -3.9839797   0.8173858
O    0.3448692  -1.1554906  -2.8280910
H    0.8988568  -0.8460935  -2.1116955
H    0.8511964  -1.8570087  -3.2371830
O    1.2149562   2.5373211  -1.8262771
H    1.8164887   3.1777630  -2.2055449
H    0.6764564   2.2484268  -2.5627615
O    2.4925346  -2.6729237  -1.4120814
H    2.7840366  -1.7868546  -1.1981667
H    3.3016029  -3.1745650  -1.5101412
O   -1.5680401   0.9597733   1.3175305
H   -1.1904302   1.7784605   0.9965737
H   -0.8116056   0.4077169   1.5147407
O   -2.6747082   4.0061303  -1.5752073
H   -3.3726803   4.6015168  -1.3028081
H   -2.0818674   3.9720915  -0.8247192
O   -0.5467729   3.3439209   0.1947456
H   -0.1412335   3.9862091   0.7768580
H    0.1141693   3.1780877  -0.4771964
O   -0.4101072   1.3083602  -3.7068534
H   -0.1343113   0.3930152  -3.6629056
H   -0.4202425   1.5112624  -4.6420428
O   -2.9312591  -0.1279102  -0.5430775
H   -2.5217986  -0.9732159  -0.8076261
H   -2.4445774   0.2863064   0.1943173
H   -3.0102663   0.4805347  -1.3018517
40
   Energy =     -792.8464672240  kJ/mol
O   -1.0141889   2.1138626   0.1438852
H   -1.8387909   2.5957260   0.2046355
H   -0.3656822   2.7768694  -0.0921492
O    0.7821361   4.1710472  -0.4518144
H    1.5257768   4.3360241   0.1275234
H    1.1019459   4.4007005  -1.3240714
O   -5.2248967  -0.3479008   2.5931839
H   -4.6155670  -0.7109805   3.2356337
H   -5.1123470   0.5997720   2.6645991
O   -0.4927884   1.0942229   2.6993859
H   -0.5199948   0.1442730   2.5866637
H   -0.6342677   1.4443378   1.8200370
O   -1.6957025   0.0535864  -1.5085775
H   -1.1687647  -0.0569000  -2.2997668
H   -1.2801067   0.7790153  -1.0428692
O   -4.5007429   2.3884363   2.9143273
H   -3.7667117   2.2838744   3.5194027
H   -5.1246884   2.9390762   3.3869148
O   -2.3741732   1.6236211   4.4388464
H   -2.0183120   2.1266639   5.1710773
H   -1.6387288   1.5270856   3.8341533
O   -2.3555454  -2.1405918   0.1671565
H   -1.9190729  -2.0663962   1.0155892
H   -1.9191207  -1.4918957  -0.3847295
O   -4.4200093   0.8606948  -1.3116279
H   -3.5388417   0.6728706  -1.6342994
H   -4.3176397   1.6496151  -0.7796726
O   -1.1225440  -1.7013542   2.6675737
H   -1.7789905  -1.6585381   3.3626248
H   -0.5118842  -2.3795232   2.9557277
O   -3.1625414  -1.0042266   4.4376481
H   -3.3923279  -1.4351700   5.2606531
H   -2.8943709  -0.1224237   4.6952514
O   -3.6541492   3.0398640   0.3540607
H   -3.9276105   3.9227787   0.1060045
H   -3.9692003   2.9343611   1.2515367
O   -4.6920851  -1.1505886   0.2298531
H   -4.6951149  -0.4018851  -0.3959420
H   -3.8396912  -1.6251873   0.2107147
H   -4.9147457  -0.8580340   1.1337446
40
   Energy =     -792.8155185382  kJ/mol
O    3.3499434   0.1612209  -2.3532058
H    4.0054535   0.6463144  -2.8540472
H    3.3059842  -0.6939405  -2.7805439
O   -0.2685463  -0.8137339  -5.5675228
H   -0.9470945  -0.8668478  -6.2402802
H    0.0963149  -1.6974036  -5.5244470
O   -1.3885967  -2.1042839  -1.7736278
H   -1.0438271  -1.9330917  -0.8974552
H   -0.8989466  -2.8676341  -2.0792264
O    2.4497982  -2.6351835   0.8549356
H    2.7061137  -2.9521726   1.7207714
H    2.9357742  -1.8181196   0.7450035
O    3.5025197  -0.1181040   0.3379791
H    4.3398023   0.1719680   0.6994585
H    3.6006251  -0.0137276  -0.6082408
O    2.5659209  -4.1918721  -1.4140382
H    3.1609267  -4.9309392  -1.2891414
H    2.5680835  -3.7371398  -0.5719782
O    0.9705342   1.0480473   0.6186888
H    0.8010030   1.7527453   1.2435977
H    1.8951629   0.8346660   0.7427108
O    0.1356335  -4.3499048  -2.7133976
H   -0.3523470  -5.1631496  -2.5854941
H    0.9182195  -4.4520076  -2.1721164
O    1.0515063  -3.1969341  -5.0495530
H    0.6467669  -3.7453156  -4.3777532
H    1.2847841  -3.8071309  -5.7489045
O    0.8158335   1.3738895  -2.1854921
H    0.7558677   1.3924497  -1.2305518
H    1.6763302   0.9952952  -2.3645537
O    3.2478713  -2.2668552  -3.4208582
H    3.1261356  -2.9404568  -2.7520588
H    2.5851247  -2.4633116  -4.0826913
O   -0.2447847  -1.5643672   0.6291159
H   -0.0148261  -0.6397051   0.7183920
H    0.5761463  -2.0316734   0.7825708
O   -0.9939048  -0.0779794  -3.1996784
H   -0.3086486   0.4955931  -2.8077291
H   -0.7637257  -0.3317518  -4.1133538
H   -1.1589481  -0.8633038  -2.6445100
40
   Energy =     -792.7674533470  kJ/mol
O    3.6355144  -2.4615749   1.6481142
H    4.4890120  -2.8189293   1.8924315
H    3.3428803  -1.9864077   2.4255669
O   -0.2858137  -1.7819099   3.4226869
H    0.6433696  -1.6572854   3.6148807
H   -0.6175643  -0.8992131   3.2594718
O   -1.1365445  -1.8038359  -0.6491036
H   -0.3595522  -1.9710950  -1.1821688
H   -1.0834529  -0.8730642  -0.4330097
O    3.2213560  -0.9547258  -0.6853289
H    4.0193669  -0.7091899  -1.1530275
H    3.5317320  -1.4236341   0.0890373
O    2.4679036  -1.0951759   3.7692176
H    2.8035649  -1.1779856   4.6615882
H    2.3934547  -0.1516644   3.6274617
O    1.7765723   1.3031442   0.1236579
H    2.0039037   1.4198240   1.0459146
H    2.3010915   0.5545978  -0.1599072
O    5.6349559  -0.2291837  -1.8948697
H    6.0558727  -0.6920670  -2.6190378
H    5.8255035   0.6944612  -2.0574214
O   -0.8331874   0.8834180   0.1188246
H   -1.2890337   1.5081019  -0.4449356
H    0.0945101   1.0872628   0.0018802
O   -0.8641240   0.9230367   2.8320102
H   -1.0414018   0.9991147   1.8946544
H   -1.6130827   1.3447099   3.2528473
O    1.6425418  -4.2538827   0.6743230
H    1.6640874  -3.9441205  -0.2309032
H    2.3447136  -3.7711011   1.1099009
O    1.8245435   1.4677117   3.0262147
H    2.1030536   2.2786010   3.4513522
H    0.8699823   1.4769168   3.0938875
O    1.3624040  -2.6864012  -1.6848647
H    2.0643121  -2.0525834  -1.5384023
H    1.4748656  -2.9631307  -2.5940536
O   -0.6002402  -3.2542642   1.3609583
H    0.2241349  -3.7320412   1.1504342
H   -0.4975840  -2.7058172   2.1614914
H   -0.9045147  -2.7210130   0.6025087
40
   Energy =     -792.5403948905  kJ/mol
O   -3.3017532  -1.5535074  -0.4477418
H   -4.1019435  -1.6416954   0.0697228
H   -3.3788245  -0.6954377  -0.8644284
O   -3.0326277   0.8720719  -1.8036419
H   -2.1789346   0.6971370  -2.1991886
H   -3.5961448   1.1035143  -2.5417030
O   -1.8326855  -0.9823126   3.5168261
H   -2.7813015  -0.8968452   3.6099615
H   -1.4916429  -0.1133344   3.7275820
O   -2.6004155   1.5554749   0.8533755
H   -2.9676674   1.5805076  -0.0299991
H   -3.2875132   1.9223925   1.4093606
O   -0.5315276  -0.1028100  -2.4469057
H   -0.0000770   0.1094439  -3.2139519
H   -0.7844609  -1.0167514  -2.5756970
O   -4.5961816  -0.3735892   3.6144392
H   -5.0789236  -0.5621056   4.4189720
H   -4.5063025   0.5791464   3.6062039
O   -3.7645025   2.2534093   3.3410902
H   -2.8847480   2.2616400   3.7176743
H   -4.1765698   3.0493280   3.6765976
O    0.5941654  -0.1537098   0.1646161
H    0.5220451   0.7189812   0.5506992
H    0.3718972  -0.0272113  -0.7575803
O   -1.7019039  -2.5454140  -2.5187127
H   -2.3898348  -2.5604842  -1.8535998
H   -1.3515369  -3.4359672  -2.5217391
O   -0.1311457   2.2652824   1.4665938
H    0.2058043   3.1216273   1.2039355
H   -1.0197867   2.2381703   1.1124282
O   -1.1127316   1.7298355   3.9794092
H   -0.5781228   1.9440755   4.7437036
H   -0.5821251   2.0029528   3.2312682
O   -5.5222406  -1.2780568   1.0842173
H   -6.2618370  -1.8797472   1.1667837
H   -5.3170112  -1.0252122   1.9841071
O   -1.2719754  -1.5916026   1.1154526
H   -1.4889811  -1.3426661   2.0336708
H   -2.0579767  -1.5415134   0.5393636
H   -0.5402371  -1.0496419   0.7647059
40
   Energy =     -792.5150258366  kJ/mol
O   -0.7506502   1.0602523   2.7848475
H   -0.8290778   1.1892369   3.7298677
H   -0.2069575   1.7895034   2.4874549
O   -0.9640530   1.8803679  -2.2602894
H   -0.4794996   1.9542907  -3.0822351
H   -0.4141702   1.3263918  -1.7065831
O    0.9392893   0.7559061  -0.5671998
H    0.7928723   0.0341768   0.0439632
H    1.0880712   1.5178038  -0.0075329
O    0.2135278  -1.1143003   1.3787800
H    0.7760778  -1.7294394   1.8488785
H   -0.1059244  -0.5167123   2.0545686
O    1.2872035   0.1586772  -3.1826322
H    2.0775903   0.1494687  -3.7221275
H    1.6023191   0.3455955  -2.2985423
O   -1.7549669  -2.0563170  -0.4369204
H   -1.2705638  -2.0351420  -1.2620001
H   -1.1036354  -1.8379974   0.2293792
O   -3.5170991   0.7671707  -2.7457324
H   -3.4280108   0.1099921  -3.4356823
H   -2.6549161   1.1792732  -2.6941261
O   -3.0695858   1.5622818   1.1884169
H   -2.3851931   1.3310292   1.8160953
H   -2.7095664   2.3046774   0.7035602
O   -1.6161665   3.5807960  -0.2390737
H   -1.4403778   3.2167608  -1.1064998
H   -2.0301392   4.4259297  -0.4129326
O    0.5909925   2.9233034   1.2535266
H   -0.1012387   3.3850567   0.7808205
H    1.2001638   3.6117239   1.5196822
O   -2.6149465  -1.0514345  -4.5795006
H   -3.0886254  -1.6881871  -5.1143143
H   -1.9338396  -1.5634233  -4.1438263
O   -0.4626723  -1.9927293  -2.9600881
H   -0.0091810  -2.8099867  -3.1657264
H    0.1941369  -1.3114476  -3.1025951
O   -3.6109857  -0.3050315  -0.4869457
H   -3.6703274   0.0800402  -1.3815875
H   -2.9325376  -1.0052241  -0.4466446
H   -3.4501424   0.3835819   0.1854580
40
   Energy =     -792.4780097516  kJ/mol
O    3.8148391   2.0702317   2.1657692
H    4.4712768   2.7665453   2.1751568
H    2.9936159   2.5174059   1.9621056
O    3.9585160  -2.3150977   2.9984929
H    3.2166529  -2.7668273   3.4002773
H    3.9660876  -1.4518504   3.4115280
O    1.3549995  -2.9113463  -0.2138442
H    0.7909219  -2.1514834  -0.3562384
H    0.9521674  -3.3750498   0.5200199
O    1.3224668   2.8853898   1.3410189
H    1.2635056   2.6287794   0.4209504
H    0.9027972   3.7446768   1.3778233
O    3.6929749   0.2350836   4.2642485
H    3.7131798   0.9156083   3.5916943
H    4.3973216   0.4725036   4.8670575
O    0.7581955   0.2448664   2.1690628
H    0.6165073  -0.0222511   3.0770407
H    0.7520126   1.2014506   2.1966229
O    1.3926105   1.5157085  -1.0395944
H    0.7330672   0.8280292  -0.9504255
H    1.3069978   1.8143544  -1.9447642
O   -0.0080627  -3.8259835   1.9945343
H   -0.3904066  -4.7029183   2.0200233
H    0.4740158  -3.7503971   2.8177829
O    1.5988417  -3.2389568   4.2637836
H    1.6782351  -3.8323628   5.0103875
H    1.3129028  -2.4094637   4.6459240
O    3.8719285   0.4073016  -0.1756619
H    3.9650811   0.9385487   0.6148761
H    3.0703796   0.7289804  -0.5878431
O    1.1257208  -0.5723090   4.8916745
H    2.0014846  -0.1864921   4.8858215
H    0.7162955  -0.2260850   5.6843605
O   -0.1962564  -0.5347777  -0.2013581
H   -1.1386974  -0.6502153  -0.3210678
H   -0.0930400  -0.3577043   0.7334374
O    3.6208027  -2.0561493   0.4777924
H    2.7521805  -2.4036351   0.2004216
H    3.7308784  -1.1236882   0.2121133
H    3.7582915  -2.1700417   1.4371208
40
   Energy =     -792.3696969085  kJ/mol
O   -1.9104202   3.0685577  -1.2405899
H   -1.6162177   3.6830775  -0.5685323
H   -1.7075369   3.5033406  -2.0686318
O   -1.5732884   0.6784690   3.1101480
H   -2.1310130   1.3031372   3.5733802
H   -0.8071909   1.1888722   2.8485481
O   -3.6540776   3.8413201   2.0966194
H   -3.7801123   3.2275884   2.8200141
H   -4.1233176   3.4460984   1.3621366
O   -4.4711402   2.4975179  -0.2759101
H   -3.6887599   2.6964338  -0.7898796
H   -5.2003822   2.7555224  -0.8393736
O   -3.8579911   1.9000960   4.1779426
H   -4.1518479   2.1935414   5.0401428
H   -4.3474663   1.0931632   4.0194350
O   -4.4632682  -0.2115674   0.4909830
H   -4.5577312  -0.2536439   1.4423807
H   -4.5200592   0.7213317   0.2852522
O   -1.5177082  -3.0098679   1.4039722
H   -0.6335091  -3.3736645   1.3628004
H   -1.6129969  -2.7126719   2.3086522
O   -0.4803251   0.7355112  -0.4658963
H   -0.9144063   1.4764117  -0.8883784
H   -0.1060944   1.1016499   0.3351936
O    0.3636059   2.2195527   1.7960942
H    1.2775521   2.4250965   1.9918116
H   -0.0452395   3.0703604   1.6385413
O   -1.2560357   4.3277619   1.1013427
H   -1.0516342   5.2551701   1.2196021
H   -2.0853581   4.2041295   1.5626349
O   -4.6680312  -0.6244348   3.3007352
H   -5.4362951  -1.1540520   3.5131675
H   -3.9230811  -1.1761675   3.5384150
O   -2.1642442  -1.7849710   3.7922429
H   -1.7376195  -0.9310662   3.7237637
H   -1.9001835  -2.1170122   4.6500727
O   -2.2045182  -1.1105935  -0.2011165
H   -1.5371133  -0.3999944  -0.2436059
H   -1.9165125  -1.8326542   0.3886856
H   -3.0765961  -0.7624791   0.0643683
40
   Energy =     -792.3432867902  kJ/mol
O    0.5360582  -1.8540539  -0.5003595
H   -0.1838328  -2.1742149  -1.0435953
H    1.3261210  -2.0850644  -0.9885050
O   -3.1035254  -0.1558983   0.7396885
H   -3.8451571   0.2231099   1.2110552
H   -3.1502670   0.2328334  -0.1335549
O   -3.3394796  -2.8281115   0.1458875
H   -3.3744850  -1.9146134   0.4289900
H   -3.0410928  -3.3074969   0.9185494
O    0.2824849  -2.6168149   2.1430872
H    1.1021671  -3.0360170   2.4043186
H    0.3967282  -2.4256738   1.2123537
O   -2.2562199  -3.5705375   2.7131788
H   -1.3258535  -3.4174001   2.5494154
H   -2.2968441  -4.4666811   3.0465370
O   -0.4514187  -0.2651816   3.5467205
H   -0.0982053  -1.0263120   3.0865336
H   -1.3144790  -0.5469734   3.8493285
O   -3.0528977   2.7532827   2.1260666
H   -3.0758522   3.5645516   2.6331831
H   -3.6486227   2.1642324   2.5886492
O   -0.1039920   0.9394724  -0.4629847
H    0.2430001   0.0477352  -0.4470961
H   -0.8742406   0.8871752  -1.0285228
O   -2.3868067   0.2540353  -1.9389320
H   -2.2447385  -0.6644089  -2.1672477
H   -2.7065020   0.6554057  -2.7467364
O   -1.7281603  -2.4493032  -1.8756880
H   -2.3382226  -2.7507315  -1.2027718
H   -1.8104860  -3.0923847  -2.5796197
O   -3.0048826  -1.3295320   4.2106470
H   -3.1181149  -1.5781099   5.1278376
H   -2.9062399  -2.1609644   3.7471375
O   -4.6023621   0.6204281   2.9726974
H   -5.5267521   0.5903839   3.2185666
H   -4.1941188  -0.0744774   3.4887352
O   -0.7114362   1.6542238   1.8972997
H   -0.6112107   0.9174586   2.5292155
H   -0.5167407   1.3678009   0.9850271
H   -1.5976962   2.0575933   1.9607177
40
   Energy =     -792.2571693327  kJ/mol
O    2.2042943  -1.0304881  -4.3421168
H    1.5732311  -1.7272978  -4.5211889
H    2.9553610  -1.2384157  -4.8975591
O   -0.8970419  -4.5487542  -0.1307387
H   -0.4132747  -4.3692320   0.6752343
H   -0.2397855  -4.4879611  -0.8236814
O   -0.8095101  -0.9039100   1.2190535
H   -0.3041110  -0.2518589   0.7340253
H   -0.1586057  -1.5392304   1.5166146
O    2.1740499  -1.3964499  -1.5131737
H    1.6983264  -0.6391658  -1.1724991
H    2.3854430  -1.1606087  -2.4162480
O    1.0306236   1.5176247  -4.4506358
H    1.4661579   0.6762273  -4.5855861
H    0.9852865   1.9070786  -5.3236315
O    3.1241281  -3.2535712   0.2282125
H    4.0081938  -3.3437560   0.5833824
H    3.1495427  -2.4399195  -0.2749538
O   -0.9277716   1.1676679  -2.6636604
H   -1.6330060   1.8131650  -2.7064295
H   -0.3484260   1.3967700  -3.3901053
O    0.7943433  -3.2059797   1.7654759
H    1.6631815  -3.2383137   1.3655686
H    0.9425365  -3.4428630   2.6807771
O    1.1620939  -3.9320645  -1.9355390
H    1.9051595  -4.4923406  -1.7123897
H    1.4303725  -3.0561531  -1.6586689
O   -1.8166634  -1.5019756  -2.7992527
H   -1.5255962  -0.5909720  -2.8339444
H   -1.1720496  -1.9798423  -3.3207581
O    0.2048750  -2.9387679  -4.2656136
H   -0.1347790  -3.4889666  -4.9711402
H    0.5368650  -3.5587049  -3.6165281
O    0.6828699   0.7361894  -0.5085529
H    0.1073053   1.0490630  -1.2061822
H    1.1305950   1.5222373  -0.1962676
O   -2.1293467  -2.3500600  -0.4031023
H   -1.7805493  -3.2558752  -0.3029788
H   -1.7222204  -1.7402147   0.2407321
H   -2.0185065  -2.0264860  -1.3169950
40
   Energy =     -791.6543091878  kJ/mol
O    0.0571945   0.2492743   1.6319672
H    0.6788330   0.1732502   2.3555950
H   -0.7990923   0.1084968   2.0354593
O   -0.7763398   0.3444669  -2.3214959
H   -1.2755403   0.1271809  -3.1085391
H    0.0498077   0.6974837  -2.6512092
O   -0.1093441  -1.5477812  -0.5219913
H   -0.3587851  -0.9352587  -1.2136896
H    0.0532342  -0.9942180   0.2415448
O   -2.6092143  -0.4307954   2.0751217
H   -2.6723443  -1.2624483   1.6058464
H   -3.0727124  -0.5839807   2.8982591
O   -2.5258235  -2.4336454   0.1535243
H   -1.6221155  -2.2867017  -0.1249910
H   -2.5884018  -3.3808157   0.2751946
O   -3.7585531   1.2966723   0.1263079
H   -3.9953391   0.5892731  -0.4731669
H   -3.4002121   0.8510323   0.8936723
O   -2.3713173   2.6957746  -3.5922478
H   -2.9630220   3.3414906  -3.9779781
H   -2.7620427   1.8504404  -3.8126906
O    0.2940016   2.4700851  -0.1559482
H    0.2685378   1.7989912   0.5258405
H    0.8771515   2.1109991  -0.8244126
O    1.8062428   1.2502173  -2.1993182
H    2.4591065   1.7598921  -2.6787468
H    2.2760679   0.4671762  -1.9130277
O    2.6197145  -1.1330592  -1.1435813
H    1.7987842  -1.6055012  -1.0067480
H    3.2192933  -1.7907724  -1.4953908
O   -4.1977827  -0.9793221  -1.5272154
H   -5.0810342  -1.3464653  -1.4968193
H   -3.6588921  -1.6109248  -1.0512677
O   -3.0518838  -0.0051039  -3.8990546
H   -3.3251600  -0.4676417  -4.6910333
H   -3.5459702  -0.4234805  -3.1942915
O   -2.0706611   2.8406951  -1.0097514
H   -2.1503176   2.7774427  -1.9802356
H   -2.7084681   2.2529267  -0.5626316
H   -1.1574051   2.6612903  -0.7165569
40
   Energy =     -791.6174102731  kJ/mol
O    3.8073879  -4.1173865  -0.8067742
H    3.9498115  -4.0028581  -1.7461623
H    4.6542305  -4.4088318  -0.4694781
O    0.1211589  -1.5328658  -3.2250797
H   -0.4250566  -1.5038099  -4.0103539
H    0.2550302  -2.4660232  -3.0603167
O    0.8168686  -4.2199142  -3.1504491
H    1.7097119  -4.1355268  -3.4844564
H    0.9094100  -4.7259063  -2.3434427
O    1.3523823  -5.4006062  -0.6756539
H    1.3596078  -6.3352176  -0.4699824
H    2.2604180  -5.1220935  -0.5583805
O   -1.6824394  -3.7329336  -4.1002878
H   -0.8777495  -4.2476149  -4.0417335
H   -2.1875875  -4.1555674  -4.7945913
O   -0.5715736  -3.6689724   0.5007840
H   -1.2116357  -3.5627856  -0.2027046
H    0.0362046  -4.3321023   0.1741105
O   -0.6141960   0.5088186   0.7268616
H   -1.1791648   0.8770150   1.4058998
H   -1.2155422   0.2493409   0.0290755
O    2.9322736  -1.4835144  -0.1292649
H    2.8329586  -1.1437109  -1.0183776
H    3.3036683  -2.3576736  -0.2465808
O    2.7335587  -0.9025362  -2.9121253
H    3.0669874  -0.0589106  -3.2170392
H    1.8087726  -0.8981893  -3.1583023
O    3.5544980  -3.4623242  -3.4700421
H    4.1601478  -3.6114690  -4.1958489
H    3.4321674  -2.5133698  -3.4507544
O   -1.8434375  -0.5314952  -1.3890609
H   -2.3431067  -1.3420383  -1.2931351
H   -1.1290971  -0.7589642  -1.9838943
O   -2.5409668  -3.3039332  -1.4821605
H   -2.3709747  -3.5177144  -2.3993581
H   -3.3728866  -3.7342405  -1.2857010
O    0.7343534  -1.5866482   1.1662839
H    0.2125450  -0.7687292   1.0618325
H    0.2185166  -2.3722250   0.9036678
H    1.5762851  -1.5351219   0.6756907
40
   Energy =     -791.4543827955  kJ/mol
O    0.4047673  -1.8544380  -1.5249447
H   -0.2121475  -2.5497979  -1.7524135
H    0.5377085  -1.9505867  -0.5821121
O   -0.8487008  -0.4003779   3.1818205
H   -1.3454688  -0.1022312   3.9435168
H   -0.0321752  -0.7413409   3.5463495
O    2.0083829   2.4190171   1.9269981
H    2.4279801   2.6427138   1.0964866
H    2.5803351   1.7564778   2.3139910
O    3.1994541   2.5422861  -0.6048403
H    2.5645662   2.6385903  -1.3144135
H    3.9249376   3.1151145  -0.8526155
O    2.9887995  -1.5158772  -2.4115222
H    3.4144163  -2.3082547  -2.7383854
H    2.0973842  -1.7922585  -2.1997597
O    3.5639048  -0.1350498   0.0424002
H    3.6565451  -0.6916179  -0.7305817
H    3.5048945   0.7537157  -0.3075498
O    2.7821265   0.7596700  -4.0382472
H    2.6918563   0.5504723  -4.9677303
H    2.8708875  -0.0907554  -3.6084223
O    3.7112973   0.2450271   2.7451062
H    4.5404807   0.4315087   3.1850276
H    3.9643201  -0.0421591   1.8679775
O    1.6978781  -1.4900475   3.6569462
H    2.4766368  -0.9395308   3.5774633
H    1.9456308  -2.1666900   4.2867278
O   -0.5693983   0.8252434  -1.0309806
H   -0.3367209  -0.0790290  -1.2407514
H   -0.0094469   1.3548513  -1.5982735
O    1.1279504  -1.1949392   0.9034189
H    1.9710098  -0.7970116   0.6871881
H    1.2713081  -1.6149812   1.7512777
O    1.2710711   2.3764621  -2.5264457
H    1.6991158   1.8536011  -3.2041221
H    0.8887056   3.1154322  -2.9992788
O   -0.2956948   1.4480868   1.4367983
H   -0.5067025   0.7252276   2.0573915
H    0.5844806   1.8272901   1.6203239
H   -0.3678439   1.1519003   0.5098389
40
   Energy =     -791.1883162882  kJ/mol
O    0.9047387   4.6821443   2.0066093
H    0.7809393   4.0628598   1.2875741
H    1.7819922   5.0385780   1.8679277
O    0.1555151   2.7334231   0.1402363
H    0.0606584   2.9660848  -0.7831932
H   -0.7418231   2.6163916   0.4515866
O    2.9694848   2.4071335   4.8411815
H    2.9314448   1.4559251   4.9391954
H    3.4996320   2.5464993   4.0567248
O    2.0278095   0.9220025   1.2433415
H    1.4479676   1.4242068   0.6711305
H    1.4374386   0.4673664   1.8438575
O   -2.1705414   2.6684581   1.6067708
H   -3.0518510   2.4160569   1.3321106
H   -2.2468873   3.5941996   1.8370427
O    4.0363502   2.5358311   2.3018859
H    4.8031582   1.9758497   2.1823973
H    3.3133698   2.0369062   1.9221169
O    4.3645299  -0.3432524   1.9198424
H    4.8918005  -1.0202956   1.4962277
H    3.6377467  -0.1921937   1.3158401
O   -1.0305165   1.6544078   4.0111949
H   -0.5799914   0.8407943   3.7855594
H   -1.5373023   1.8728364   3.2293327
O   -1.7755604   5.2165316   2.4007842
H   -0.8703984   5.4565003   2.2034313
H   -2.2590354   6.0408074   2.3490873
O    0.6137320  -0.5011778   3.2175153
H    0.2419272  -1.3703056   3.0684197
H    1.3699927  -0.6574674   3.7827538
O    3.0884369  -0.4424685   4.4037351
H    3.6623336  -0.5231179   3.6421647
H    3.4796513  -1.0176660   5.0609644
O    3.4759878   5.0979768   1.3379435
H    3.9330648   4.3171423   1.6497599
H    4.0862946   5.8159664   1.5048797
O    0.7370307   3.4570013   4.2614580
H    0.0324070   2.7833850   4.2175038
H    1.5908901   3.0606302   4.5183620
H    0.8121739   3.9468059   3.4208447
40
   Energy =     -790.9259432654  kJ/mol
O   -2.8354096  -1.0702844  -2.8423881
H   -3.1552471  -1.8058071  -3.3644624
H   -3.5021216  -0.3921465  -2.9495107
O   -0.0597320   2.3498384  -3.7712696
H    0.1637157   2.6428204  -4.6544932
H    0.4939292   2.8776107  -3.1961463
O   -2.5142367   2.8220603  -2.5342052
H   -2.3396039   3.6888253  -2.1680453
H   -1.7300856   2.6135080  -3.0416146
O   -3.2941648   1.5635529  -0.2002209
H   -2.9730453   1.8617065  -1.0510075
H   -4.2411831   1.4867207  -0.3146955
O   -1.3941756   4.9377877  -0.9906930
H   -1.6209936   5.8638817  -0.9085059
H   -1.5486483   4.5746369  -0.1188496
O   -2.2826012  -1.0488315  -0.0218398
H   -2.6735258  -0.1812756   0.0800224
H   -2.5910375  -1.3522648  -0.8754477
O    0.6419625   1.8558593   0.3108618
H    0.8722497   2.4720220  -0.3842372
H   -0.1112609   2.2551944   0.7456459
O   -0.0624405  -0.3848795  -3.1366768
H   -0.9953591  -0.5702375  -3.2423017
H    0.0385222   0.5176890  -3.4383850
O    3.3550559   5.2189885  -1.4988941
H    3.9071137   5.5232650  -2.2189631
H    3.9698646   5.0179912  -0.7935846
O   -4.5955764   1.1065774  -2.8512356
H   -4.0843898   1.8873052  -3.0633764
H   -5.3803223   1.1787473  -3.3942058
O   -1.6965479   3.2635058   1.1891192
H   -1.8399406   3.4579861   2.1151144
H   -2.4310943   2.7004630   0.9456533
O    1.0159246   3.7296258  -1.7233905
H    0.3559982   4.3846275  -1.4968484
H    1.8454126   4.2062762  -1.6987861
O    0.1197825  -0.4691357  -0.6000341
H    0.3353417   0.4137954  -0.2448547
H   -0.7492551  -0.7772629  -0.2806333
H    0.1632395  -0.4794267  -1.5748116
40
   Energy =     -790.3741788130  kJ/mol
O    0.7710830  -0.3686437   0.2142289
H   -0.0094314  -0.9177234   0.1423961
H    0.8237831   0.0846803  -0.6269437
O    1.3081044   1.3897521  -1.8571022
H    2.0869255   1.7992045  -1.4807545
H    1.5456853   1.2136186  -2.7672580
O   -2.3191457   1.6419558   2.2681759
H   -2.7150394   1.5742138   1.3995388
H   -2.4984942   2.5405691   2.5441823
O   -0.9054840   2.6756705  -0.6493711
H   -0.2461439   2.3362554  -1.2542838
H   -1.6707840   2.1189384  -0.7915559
O    3.2538301   2.4045467  -0.2095445
H    3.5211571   1.6148554   0.2603226
H    4.0762796   2.8313754  -0.4488045
O   -2.1917081  -1.0391370   2.9159488
H   -2.4616569  -0.1269106   3.0199778
H   -2.6602600  -1.5082082   3.6060811
O   -3.0622802   0.8882657  -0.3193663
H   -3.9460084   0.8614421  -0.6856399
H   -2.7918821  -0.0287948  -0.2777013
O    1.4921675   3.5117453   1.7613089
H    2.1429359   3.3462380   1.0794297
H    0.8991573   4.1563062   1.3756518
O    3.3730769   0.0571310   1.1436501
H    2.6399268  -0.4972265   0.8771354
H    4.0592895  -0.5590404   1.3991812
O   -0.6594325   4.9701679   0.7144814
H   -0.8675883   4.3203472   0.0434706
H   -0.6852301   5.8082121   0.2531056
O   -2.6586125   4.2953716   2.5845312
H   -2.6826121   4.8111445   3.3902940
H   -1.9768018   4.7087343   2.0552707
O   -1.8015716  -1.5094878   0.2882511
H   -1.9967606  -1.5376930   1.2247110
H   -2.0141687  -2.3874545  -0.0277050
O    0.2190087   1.3478920   2.0810112
H    0.4428271   0.7065467   1.3804634
H    0.7006637   2.1878272   1.9597552
H   -0.7441953   1.4956983   2.1317742
40
   Energy =     -789.9695678497  kJ/mol
O   -4.5349588  -2.0994656   2.9329900
H   -4.4015875  -2.2166125   1.9925965
H   -4.7559059  -1.1734358   3.0304713
O   -3.9529369   0.5805642   0.0280783
H   -4.4635379   0.9910197  -0.6695349
H   -4.4680298   0.7280735   0.8210295
O   -1.1688572  -0.5113744   4.7638571
H   -0.2847699  -0.2952339   4.4680124
H   -1.7075196   0.2212159   4.4655192
O   -1.4279096   1.4174961   0.9884798
H   -0.8388781   0.6840756   0.8124473
H   -2.2021089   1.2366500   0.4557871
O   -3.5567878  -2.2164571   0.3147276
H   -3.9323418  -2.7948551  -0.3487980
H   -3.7129119  -1.3337254  -0.0203263
O   -2.5101641   1.5745061   3.4981219
H   -2.2161036   2.4116094   3.8567831
H   -2.0739757   1.5109238   2.6486819
O   -0.0627176   3.0409320   2.7076254
H   -0.4020635   2.8468301   1.8341152
H    0.3573276   3.8960658   2.6172964
O   -1.0507386  -2.8707255   1.3763068
H   -1.8016728  -2.6426352   0.8286537
H   -0.4243633  -2.1617257   1.2319995
O   -4.7058132  -3.8211463  -1.6645905
H   -5.4908974  -4.3312650  -1.4664166
H   -4.1683473  -4.4056882  -2.1987182
O    0.5506388  -0.5519580   1.0259218
H    1.2722568  -0.6013106   0.3992775
H    0.9560485  -0.2396786   1.8346095
O    1.1268613   0.6350614   3.4481232
H    0.8633367   1.5428463   3.2986827
H    1.9669879   0.7006682   3.9017027
O   -4.9422426   0.7201789   2.6252474
H   -4.2441447   1.1846811   3.0864937
H   -5.7497422   1.1229066   2.9440044
O   -2.1400345  -2.5885653   3.6546664
H   -1.7545453  -1.8180018   4.1127228
H   -3.0922175  -2.4599473   3.4844001
H   -1.6566680  -2.7898424   2.8312406
40
   Energy =     -789.8601776513  kJ/mol
O    2.0164721   1.0714044  -3.3479006
H    2.9231039   0.9149797  -3.0844595
H    1.6376751   1.5666027  -2.6218545
O    5.3727240   0.1853322  -0.0837674
H    5.5754871  -0.7030867   0.2085513
H    6.0900167   0.7195441   0.2567617
O   -0.5316526  -1.6691337  -1.4527766
H   -0.7689769  -0.8409083  -1.0361580
H   -0.1536197  -2.1931566  -0.7468428
O    2.6043612   0.4039635   0.2648646
H    3.5594154   0.4589488   0.2913128
H    2.3265890   1.2363329  -0.1170452
O    4.5753140  -0.0600589  -2.7297867
H    4.9756536   0.0971206  -1.8748749
H    5.2806592   0.0962318  -3.3574112
O   -0.9384558   0.6907621   0.1097227
H   -0.5298683   0.4004406   0.9249656
H   -1.8347768   0.9165346   0.3576880
O    0.7973273  -0.4072823   1.9751287
H    1.5841523  -0.0559013   1.5588486
H    0.9020826  -0.1964247   2.9027152
O    3.1690900  -3.7000097  -0.2039986
H    2.3437782  -3.4590545   0.2163016
H    3.1571083  -4.6566968  -0.2253887
O    3.3056822  -2.6148409  -2.8232442
H    3.9135584  -1.8804130  -2.7398573
H    3.2738255  -3.0005039  -1.9479726
O    5.5995384  -2.4461129   0.4797940
H    6.0694130  -2.8999039   1.1791815
H    4.7759050  -2.9257510   0.3936165
O    0.6887085  -2.8998033   0.8190952
H    0.7385791  -2.1283616   1.3832245
H    0.1510854  -3.5213303   1.3095203
O    1.0252583   2.3313143  -1.0130689
H    0.8799078   3.2771217  -0.9999215
H    0.2091329   1.9584892  -0.6802145
O    1.1738577  -1.3283925  -3.3273751
H    0.5163212  -1.4581251  -2.6181496
H    1.4272678  -0.3895678  -3.4084733
H    1.9559622  -1.8964565  -3.1939530
40
   Energy =     -789.7451109636  kJ/mol
O    1.8122575   3.1338022   3.9017257
H    0.9729511   3.3936963   3.5224224
H    2.4615518   3.6490557   3.4234141
O   -1.8364849   1.1214530   3.9154459
H   -2.1488252   1.0823428   4.8191965
H   -1.2792836   0.3492045   3.8205229
O    5.5084886   1.9117424   3.0067447
H    6.4114891   1.7564721   3.2830282
H    5.3120475   1.1887174   2.4113482
O    0.7116589   1.8352448   0.7875754
H    0.1604675   2.4451959   1.2774723
H    1.4071961   2.3812654   0.4215962
O   -0.7019856   3.2833762   2.7147741
H   -1.1908213   2.6079201   3.1845080
H   -1.3167102   4.0124400   2.6345817
O    4.0175458   4.0826559   2.3477470
H    4.4035445   4.9491252   2.4745819
H    4.6907571   3.4734604   2.6502675
O    3.8128931   0.4601966   1.3204649
H    3.5964926   1.1489606   0.6922721
H    3.5273445  -0.3491204   0.8970038
O    0.1147437  -0.6895231   3.0246011
H    0.4157614  -1.5761769   3.2222992
H   -0.0690182  -0.7023292   2.0854958
O    1.6088266  -2.9556861   2.8892415
H    2.0221903  -2.8591669   2.0315319
H    1.5674567  -3.9012840   3.0306077
O    0.0219618  -0.6353853   0.2369608
H    0.1378984   0.3126192   0.1761542
H   -0.7334526  -0.8209723  -0.3204958
O    2.4920634  -1.8380569   0.3805086
H    1.6317571  -1.5053995   0.1254335
H    2.7875986  -2.3441361  -0.3760586
O    3.2140829   2.8574820   0.0357031
H    3.5430721   3.1993757  -0.7953962
H    3.5585906   3.4587708   0.6957163
O    2.2520751   0.7000716   3.3739055
H    2.0709262   1.6357871   3.5832070
H    1.4248994   0.2008666   3.2369369
H    2.8473789   0.6175697   2.6051451
40
   Energy =     -789.1824880701  kJ/mol
O   -1.9796253  -2.0706151   0.9337704
H   -2.2022456  -1.9666635   1.8586950
H   -2.7568390  -1.7680883   0.4644435
O    2.4098313  -1.5446493  -0.5032628
H    2.3757691  -2.4706561  -0.7424334
H    3.2262108  -1.4535246  -0.0122720
O    1.9403605  -1.5956167   5.0545965
H    2.6315319  -1.0261415   4.7172075
H    1.2085168  -1.0051895   5.2325056
O    0.5535256  -1.1395804   1.2944503
H    1.1471258  -1.2751415   0.5561325
H   -0.3174903  -1.3099088   0.9364406
O    2.1082896  -4.3421683  -0.5681422
H    2.2699916  -4.9535306  -1.2864316
H    1.1850158  -4.4674442  -0.3496870
O   -0.2572727   0.2084358   4.8216751
H   -0.5868519   0.8360937   5.4645394
H    0.1050654   0.7504177   4.1210911
O    1.1098529   1.1249865   2.5902387
H    0.8428324   0.4341462   1.9841933
H    0.9780644   1.9371135   2.1014312
O    3.2910437  -4.0476819   1.9811398
H    3.8850019  -3.3154758   1.8170086
H    3.0248946  -4.3406951   1.1098424
O   -0.3992144  -4.4188739   0.5616635
H   -1.0627963  -3.7301587   0.5960405
H   -0.8685492  -5.2166265   0.8049061
O    4.5314640  -1.5508513   1.4235658
H    4.3243196  -0.9288781   2.1207687
H    5.4623097  -1.4138800   1.2485904
O    3.5614240   0.1506341   3.4690858
H    4.1470547   0.8019722   3.8546330
H    2.8283609   0.6607557   3.1252170
O   -1.8900960  -1.8219101   3.6439380
H   -1.4763085  -1.0797235   4.0841541
H   -2.4102212  -2.2459841   4.3262006
O    1.2564365  -2.9544708   3.0131594
H    1.4966671  -2.4869636   3.8352980
H    0.8689372  -2.3436286   2.3582534
H    2.0207770  -3.4341008   2.6417778
40
   Energy =     -789.0894755938  kJ/mol
O    3.7765724  -0.6245122  -3.6526511
H    4.1773660  -0.8069824  -4.5023101
H    4.3248758   0.0606802  -3.2709102
O    0.4831433  -3.7363684  -0.8718849
H   -0.2340159  -4.2179013  -0.4599867
H    1.2205872  -3.8443070  -0.2715708
O   -0.1444028   0.0072711   0.9234297
H    0.4528077   0.7539923   0.8834501
H    0.2450568  -0.5768962   1.5737534
O    3.8784974   0.0106260   0.2847561
H    3.4136035  -0.5986694  -0.2883793
H    3.2150548   0.6496946   0.5441524
O    4.7854855   1.3534205  -1.9313322
H    5.6486809   1.7662742  -1.9141082
H    4.7078197   0.9240910  -1.0795720
O    3.7799831  -1.9535330   2.2249108
H    3.9991580  -1.2053233   1.6699370
H    4.4802571  -1.9822084   2.8765589
O    2.2639529   2.5159761  -2.0264835
H    3.1983079   2.3299560  -2.1171944
H    2.1344744   3.3339084  -2.5061432
O    0.9849701  -1.8850336   2.5824657
H    0.6606306  -1.9620567   3.4795290
H    1.9377692  -1.8769386   2.6716830
O    3.0110634  -3.9484417   0.3890844
H    3.3258111  -3.4386983   1.1353731
H    3.4579303  -4.7909779   0.4684191
O    1.0625644   0.1132709  -3.1011744
H    1.3076857   0.9838943  -2.7884736
H    1.8816721  -0.2675899  -3.4171788
O    2.8486707  -1.8383710  -1.3622685
H    3.1027099  -2.7020626  -1.0376884
H    3.2854416  -1.7627855  -2.2104249
O    1.8774896   1.9707299   0.6509855
H    1.9015128   2.3744552  -0.2163553
H    1.8947932   2.7088979   1.2598040
O   -0.1605298  -1.2404938  -1.2728140
H   -0.1714729  -0.7507203  -0.4289018
H    0.3649597  -0.7714607  -1.9481320
H    0.1573257  -2.1546055  -1.1481014
40
   Energy =     -789.0414531333  kJ/mol
O    0.4839627  -2.7424960   0.8487004
H    0.1115984  -2.5924582  -0.0200256
H    0.1343665  -2.0316313   1.3856408
O    0.1934885   1.5495436   1.1731507
H    0.9959574   1.9486411   1.5087341
H   -0.4156517   2.2811537   1.0754462
O    3.8699309  -2.0819729   3.1643029
H    3.1286460  -1.7657756   3.6804107
H    4.5082790  -1.3698702   3.1999786
O    2.4471484   2.5630387   2.1133774
H    2.6569820   2.2985701   3.0088535
H    3.2186054   2.3167315   1.6034381
O    1.1343046   0.3808159  -1.2584062
H    0.5318853  -0.3171025  -1.5150228
H    0.7177027   0.7907981  -0.5006406
O    1.6960284  -0.8666373   4.5402727
H    0.9548991  -0.7887521   3.9398458
H    1.3481635  -1.3500444   5.2893781
O    3.2253146   1.4312254   4.6414715
H    2.6219103   0.7043343   4.7943888
H    3.1721527   1.9588417   5.4381183
O    3.6242076  -0.5727481  -0.6910732
H    2.7944682  -0.1657999  -0.9396229
H    4.0908025   0.1092156  -0.2083041
O   -0.3599589  -2.0969629  -1.8330272
H   -1.2751754  -2.1422030  -2.1090407
H    0.1182929  -2.5780593  -2.5080626
O    4.7877151   1.4664861   0.9102266
H    5.2210366   1.1119593   1.6863673
H    5.4512660   2.0175373   0.4956255
O    5.4000781   0.3108890   3.3714994
H    6.2479504   0.2754586   3.8138889
H    4.8322166   0.7848295   3.9787597
O   -0.2876864  -0.6636362   2.6162536
H   -1.1957556  -0.6923074   2.9169850
H   -0.2113477   0.1759004   2.1632613
O    3.0332858  -2.5025493   0.7887921
H    3.2850553  -1.7637946   0.2030966
H    3.3818910  -2.3742487   1.6911218
H    2.0664610  -2.6342946   0.7976620
40
   Energy =     -788.8703003468  kJ/mol
O    4.1795408  -3.6349983   0.2227369
H    5.0849850  -3.6970952  -0.0808519
H    4.0610802  -2.7097355   0.4365292
O   -1.8806322  -0.8677404   0.6677149
H   -2.8240439  -0.7776483   0.8007906
H   -1.7891201  -1.0898563  -0.2586442
O   -1.3435171  -4.9765454   1.4470888
H   -1.7087258  -4.8836376   0.5674059
H   -0.5335184  -5.4700327   1.3197167
O    1.6765192  -4.2655550  -1.0829434
H    1.4781078  -4.9946885  -0.4957053
H    2.6170170  -4.1225791  -0.9786693
O    3.2486484  -1.2110863   1.0419551
H    3.6566416  -0.3457811   1.0672447
H    2.4831493  -1.0990521   0.4786516
O   -0.3517822  -3.8141135  -2.8833384
H    0.4730267  -4.0399886  -2.4537782
H   -0.2537000  -4.1402307  -3.7776978
O    3.0467758  -4.8442352   2.4225511
H    3.6254706  -5.1892832   3.1021874
H    3.6395487  -4.5064195   1.7514683
O   -2.4030760  -4.3964150  -1.0320803
H   -1.7985348  -4.3523477  -1.7726471
H   -3.1368581  -4.9207468  -1.3522229
O   -1.0100150  -1.2141315  -2.0145351
H   -0.9150840  -2.0321242  -2.5021080
H   -1.1525703  -0.5488278  -2.6875138
O    1.5815721  -2.4293098   3.0412610
H    2.1014807  -1.8430824   2.4918215
H    2.0336934  -3.2711443   2.9887995
O    0.9543889  -1.7450226  -0.0973582
H    1.1087976  -2.6291789  -0.4294379
H    0.4351196  -1.3197799  -0.7795453
O    1.1774032  -6.1580154   0.9051186
H    1.2539199  -7.1097450   0.8402551
H    1.8351266  -5.9080792   1.5537965
O   -0.8729979  -2.6447422   2.2960551
H   -1.1638676  -1.9780592   1.6455828
H   -1.0592037  -3.5500916   1.9832365
H    0.0703535  -2.5339117   2.5196404
40
   Energy =     -788.5391448811  kJ/mol
O   -3.9936177  -2.9530290   0.9033942
H   -4.3232592  -2.5253305   1.6934965
H   -4.1016041  -2.2986442   0.2134879
O   -4.0442821  -1.2855813  -1.3199479
H   -3.5335972  -1.8229707  -1.9251460
H   -4.8655409  -1.1184389  -1.7819530
O   -0.6152338  -2.5973791   3.3734991
H   -1.2904068  -2.5965612   4.0517262
H   -0.4240477  -1.6716397   3.2241482
O   -2.5371702   0.9051045  -0.3159179
H   -3.0861917   0.2446098  -0.7380238
H   -2.8712886   0.9583836   0.5792790
O   -2.3776872  -3.0944074  -2.5239182
H   -2.2646652  -3.2669472  -3.4584273
H   -2.7712791  -3.8951875  -2.1779588
O   -2.6990367  -2.2636847   5.1302159
H   -3.5150595  -2.1364011   4.6467316
H   -2.9363766  -2.8445262   5.8528113
O   -3.0435023   0.8015675   2.5316115
H   -2.1244578   0.6348762   2.7399919
H   -3.2401594   1.6332391   2.9623082
O   -0.2009254  -2.6417241  -0.7350926
H   -0.7820191  -2.7174450  -1.4916953
H   -0.0943985  -1.6992350  -0.6077443
O   -3.7588622  -4.9715429  -1.0950773
H   -4.0918622  -4.6285436  -0.2660334
H   -3.6865125  -5.9151099  -0.9526061
O   -0.0431877   0.0707275  -0.0313160
H    0.5944030   0.6069476  -0.5022697
H   -0.8908851   0.4552600  -0.2535663
O   -0.3485714   0.1342528   2.6920714
H   -0.0630790   0.1797296   1.7797791
H    0.3129382   0.6288400   3.1754346
O   -4.5823653  -1.4289015   3.1702719
H   -5.4789955  -1.1784421   3.3920275
H   -4.1330397  -0.5985632   3.0137598
O   -1.5008545  -3.5466598   1.2336871
H   -1.1507398  -3.2012699   2.0764867
H   -2.4439380  -3.3219269   1.1228985
H   -0.9708894  -3.2357197   0.4756377
40
   Energy =     -788.4698536920  kJ/mol
O    0.7820749   2.3528781  -2.4860137
H    0.3668221   2.4953278  -1.6356465
H    1.7048142   2.2039858  -2.2805032
O    4.5800383  -2.9448427  -0.4538914
H    5.0895623  -3.7540031  -0.4152125
H    4.1667005  -2.8802002   0.4068202
O    0.4635561  -3.3891379  -1.3493207
H   -0.1619346  -2.7523273  -1.6944077
H    0.4497018  -3.2502704  -0.4025498
O   -0.5968589   2.6426087   0.1443571
H   -0.1405386   3.2195303   0.7565535
H   -1.4652287   3.0332290   0.0484355
O    3.3758542   1.3773907  -2.0643657
H    4.2051693   1.8501559  -1.9966845
H    3.3295116   0.8580984  -1.2618452
O   -0.1748407  -0.2180160   0.2400204
H   -0.4144681   0.6925994   0.4109287
H   -0.6470882  -0.4440976  -0.5610544
O    0.1262180   0.2210846  -3.9314681
H   -0.1921541   0.4684281  -4.7994034
H    0.2753116   1.0539256  -3.4842564
O    0.3974219  -2.6092411   1.4187656
H   -0.2336100  -3.0362336   1.9978403
H    0.0379398  -1.7338964   1.2759527
O    3.1368753  -2.2595259   1.8312841
H    2.2165609  -2.5149009   1.8917511
H    3.4471622  -2.2642286   2.7365748
O    2.7756712  -0.8060847  -3.7466823
H    3.1478130  -0.0680708  -3.2642952
H    1.8802707  -0.5344555  -3.9474974
O    2.5892733  -0.4244022  -0.2769120
H    2.9365858  -0.7970085   0.5332669
H    1.6546797  -0.3088308  -0.1065319
O   -1.2061175  -1.2490399  -2.1024901
H   -2.1220570  -1.4132966  -2.3259308
H   -0.8599071  -0.7634901  -2.8509759
O    2.7723137  -2.9004434  -2.3181630
H    2.7766291  -2.0735445  -2.8362415
H    3.4530549  -2.8844438  -1.6192202
H    1.8880337  -3.0820795  -1.9477002
40
   Energy =     -788.1969293223  kJ/mol
O    0.8586935  -3.1279842  -3.2464538
H    0.5216145  -3.3931581  -2.3909354
H    0.9819554  -3.9498353  -3.7210256
O   -2.9603362  -4.3474709  -1.6614791
H   -3.7897620  -4.8037224  -1.8019739
H   -2.7825243  -4.4550996  -0.7273216
O   -2.7380565  -0.4797819  -0.1073185
H   -2.9467017  -0.9975846   0.6699838
H   -1.8078051  -0.2743985  -0.0162081
O    2.0571305  -1.4849482   0.0853676
H    2.7344897  -1.4433010   0.7601278
H    2.5307971  -1.3666007  -0.7377272
O    2.6318293  -1.1569755  -2.5920670
H    3.4692484  -1.1294664  -3.0544779
H    2.1819429  -1.9194088  -2.9555900
O   -0.6633944  -0.2939122   2.8515824
H   -0.6586108   0.3282733   3.5787093
H   -0.4951704   0.2415845   2.0764725
O    0.5908517   0.7823245  -2.5827310
H    1.4156817   0.3045232  -2.6676589
H    0.7305440   1.5914347  -3.0743386
O   -2.6990785  -2.0144928   2.2678909
H   -2.0056222  -1.4659043   2.6339786
H   -3.4007773  -1.9796984   2.9177057
O   -1.9685599  -4.3234440   0.9264005
H   -2.2266022  -3.6007358   1.4982032
H   -1.8881603  -5.0759322   1.5121894
O   -1.0947516  -1.1824518  -3.8120827
H   -0.4574151  -1.8958835  -3.7862235
H   -0.6261424  -0.4289768  -3.4535689
O   -0.0435123  -3.0984651  -0.7559226
H   -0.5354869  -3.6662368  -0.1630925
H    0.6716626  -2.7549705  -0.2207708
O   -0.1065633   0.3081443   0.1995039
H    0.6026009  -0.3333294   0.1614409
H    0.0253629   0.8577717  -0.5727373
O   -2.9696833  -1.8106886  -2.2247516
H   -2.9065597  -1.2868308  -1.4039142
H   -2.2596276  -1.5750034  -2.8512172
H   -2.9718810  -2.7678878  -2.0351459
40
   Energy =     -787.9589587990  kJ/mol
O    1.5473999   0.8284608   0.9273743
H    1.6839335   1.3175265   0.1161872
H    2.4019623   0.4445694   1.1228269
O    1.5430457   1.8156599  -1.7450902
H    0.6565695   1.5939528  -2.0294444
H    1.6445858   2.7392562  -1.9742426
O    0.2670588  -2.9245383   2.0918525
H    0.9947910  -2.7082910   2.6745137
H    0.5112372  -3.7649841   1.7047103
O    3.8829314  -2.2965229  -0.8431492
H    3.7063963  -1.5486237  -1.4135293
H    3.9151447  -1.9240781   0.0378153
O   -0.8011437   0.5497189  -2.4214338
H   -1.6647491   0.7952779  -2.7527007
H   -0.7302668  -0.3864399  -2.6069989
O    2.6743083  -2.4401871   3.4688729
H    3.0821431  -3.3005798   3.3727147
H    2.6749180  -2.2784360   4.4121054
O    3.6053145  -4.7938948   2.6060729
H    2.8962809  -5.1844161   2.0955675
H    4.0128967  -5.5338134   3.0557934
O    2.8255257  -0.4108365  -2.6940086
H    3.1775463  -0.3554256  -3.5821879
H    2.5520770   0.4828525  -2.4881032
O    0.5806040  -1.9069636  -2.0240514
H    1.3742688  -1.4586457  -2.3155279
H    0.8323496  -2.8285755  -1.9683117
O    1.3635982  -5.2566207   0.9900261
H    1.6055871  -5.0335742   0.0913922
H    0.8417884  -6.0545366   0.9069843
O    2.1090978  -4.1976604  -1.4184335
H    2.8202755  -3.6031674  -1.1804090
H    2.4950822  -4.7859199  -2.0671385
O    3.7653458  -0.7700901   1.5738721
H    4.6119688  -0.4154041   1.8445724
H    3.4751637  -1.2943339   2.3200718
O    0.0083509  -1.0995269   0.3694979
H    0.1013427  -1.8120464   1.0296903
H    0.5576541  -0.3271710   0.6017004
H    0.2102015  -1.4206932  -0.5295540
40
   Energy =     -787.8114419368  kJ/mol
O   -1.6482130  -1.2681898  -1.0031863
H   -1.5568432  -0.7977251  -0.1748350
H   -1.0719940  -0.8021122  -1.6086569
O    2.5340296   0.1547232  -1.5724898
H    3.0540688   0.9476608  -1.7015653
H    1.7355479   0.3065809  -2.0776804
O   -1.3537544  -4.3963063   1.7553733
H   -0.4746448  -4.7331985   1.9271909
H   -1.4245825  -3.6179131   2.3075858
O    1.4353693  -0.9966998   0.8040763
H    1.9452650  -0.5364039   0.1377540
H    0.6660921  -0.4442962   0.9416048
O    0.1188556  -0.0177301  -2.8611957
H    0.2488268  -0.7904104  -3.4106717
H   -0.2920813   0.6228907  -3.4413570
O   -0.9653257  -2.0657708   3.3786657
H   -1.3316383  -2.0712459   4.2627677
H   -0.0192655  -2.1242838   3.5105657
O    1.7813405  -2.2976987   3.0829342
H    1.8813479  -1.7315622   2.3178595
H    2.4620561  -2.0050441   3.6885998
O    3.0565004  -2.4290080  -2.3989512
H    3.9553348  -2.6692993  -2.6230229
H    3.1113858  -1.5092393  -2.1403697
O    0.6516078  -2.4584793  -3.7964504
H    1.5668166  -2.6276595  -3.5736901
H    0.5200563  -2.9101820  -4.6298232
O    1.4586715  -4.2659123  -0.9739228
H    1.7115875  -4.3703680  -0.0568766
H    2.0266856  -3.5688785  -1.3015738
O    1.4787084  -4.7615608   1.8397279
H    1.7587367  -4.0190110   2.3745692
H    1.9585159  -5.5087579   2.1965647
O   -1.1157237  -0.0389718   1.4873054
H   -1.2431206  -0.6223252   2.2351825
H   -1.5216261   0.7855444   1.7542655
O   -1.0311224  -3.7274534  -0.6918412
H   -1.2573876  -4.0182949   0.2117078
H   -1.2377673  -2.7827601  -0.8223711
H   -0.0976919  -3.9185687  -0.9024784
40
   Energy =     -787.7329394872  kJ/mol
O    2.3815548  -3.7063700   0.8985950
H    1.4962999  -3.5124692   0.5910605
H    2.2528022  -4.1445761   1.7395763
O    3.2175441  -0.3965641  -2.3752858
H    4.0476094  -0.8728149  -2.3699939
H    3.3750986   0.3538186  -2.9479581
O    1.1192055  -4.3528423  -2.7334073
H    0.8066941  -5.1326286  -3.1917971
H    1.9945668  -4.5891721  -2.4272341
O    0.1257789  -3.0276534  -0.4752197
H    0.2553192  -3.5006383  -1.2970201
H   -0.7678511  -3.2457172  -0.2111652
O    0.8856938  -1.5247518  -3.1948297
H    0.9285447  -2.4559116  -3.4115239
H    1.7858448  -1.2886931  -2.9715461
O    0.0346026  -0.1258607  -0.7211524
H   -0.0820134   0.3230322  -1.5582588
H    0.1312910  -1.0487470  -0.9552114
O    3.2387826   2.6367731  -0.9562927
H    2.9941624   3.5132009  -0.6598360
H    2.9599646   2.6064544  -1.8712750
O    3.8328295  -1.2536563   0.7915106
H    3.3448640  -2.0551029   0.9797241
H    4.3573792  -1.4676577   0.0202115
O    5.1212324  -2.2640984  -1.5559668
H    4.7586944  -3.1474242  -1.6204103
H    6.0685714  -2.3891196  -1.6085955
O    3.5846571  -4.6421370  -1.3815930
H    3.2466449  -4.5020967  -0.4972923
H    4.0204433  -5.4931391  -1.3399157
O    2.5130381   2.0545663  -3.5543908
H    2.7014813   2.5790413  -4.3323794
H    1.5952424   1.8016536  -3.6520509
O   -0.0169929   0.9451953  -3.4401902
H   -0.8080497   1.2308352  -3.8967975
H    0.1013540   0.0351592  -3.7116302
O    2.1977619   0.6620857   0.3518776
H    2.8308224  -0.0709769   0.4703650
H    2.5983416   1.3994293  -0.1461646
H    1.3742091   0.3543573  -0.0715013
40
   Energy =     -787.3766550428  kJ/mol
O    3.2720665   0.1028207   3.3033171
H    4.0772457  -0.0093997   3.8082371
H    2.9825973   0.9917931   3.5077357
O   -1.3596993   3.5985853  -0.0343658
H   -0.7111420   3.5240162  -0.7341258
H   -2.1479037   3.9208463  -0.4710957
O   -0.8126910  -0.5665489  -0.3945153
H   -0.3769398  -1.2360720   0.1324676
H   -0.1325567  -0.2476167  -0.9874325
O    0.8687335  -1.2635874   3.6859263
H    0.7359447  -1.7535759   4.4971782
H    1.7607435  -0.9237161   3.7541685
O    1.9035887   2.4806325   3.5381444
H    2.1300335   3.3005813   3.9766167
H    1.8135955   2.7187669   2.6156237
O    2.6085071  -0.1724396   0.4805593
H    3.2289169  -0.0572267   1.2000515
H    2.0974016  -0.9435243   0.7256119
O    0.5856627  -2.5388445   6.1514511
H    0.5502269  -3.4821487   6.3088446
H   -0.0261950  -2.1665336   6.7861683
O    1.4358069   0.4283481  -1.9251034
H    1.6856098  -0.0262497  -2.7293363
H    2.1323809   0.2170889  -1.3038101
O    0.8951274   3.1694366  -1.6554399
H    1.0818705   2.2965533  -2.0004805
H    1.2943887   3.7675208  -2.2868960
O   -0.6134300   1.1087371   3.4762107
H   -0.2115256   0.2490197   3.5995401
H    0.1053690   1.7290567   3.5961398
O    1.2846994   2.2522292   0.9904042
H    1.3619648   2.7876851   0.2009941
H    1.6905871   1.4180886   0.7552106
O    0.8418930  -2.1945030   1.1722658
H    0.7662351  -2.0755610   2.1188280
H    0.9448712  -3.1388885   1.0565818
O   -1.6293396   1.2940083   1.1462987
H   -1.3204631   0.5766056   0.5613934
H   -1.1996256   1.2479369   2.0211752
H   -1.4999139   2.1686080   0.7333701
40
   Energy =     -787.1222168450  kJ/mol
O    2.4349886  -0.2010348  -0.2078919
H    2.4638780  -0.1700419   0.7481709
H    3.3263509   0.0139233  -0.4819675
O   -0.6407334  -0.2965513   1.9754585
H   -1.3585997  -0.6496880   2.5006381
H   -0.5877045  -0.8797687   1.2185591
O    4.4493556   2.6426763  -2.9127779
H    4.7258223   2.4016030  -3.7966902
H    4.7353697   1.9124039  -2.3643717
O    2.8914086   2.3013282   3.3105880
H    2.5827643   1.3988187   3.2326994
H    3.2639324   2.3524058   4.1906268
O    2.0107152  -0.2110662   2.5954939
H    1.0593950  -0.3101534   2.5635099
H    2.3199443  -1.0038844   3.0332930
O    4.8911790   0.8541611  -0.7704813
H    4.9169320   1.5379647  -0.1014516
H    5.7279016   0.3985318  -0.6802126
O    2.0057540   3.5418503  -2.0864679
H    2.2881489   4.1061840  -1.3670015
H    2.8198175   3.2512122  -2.4971762
O   -0.6938186   2.3049120   0.8014729
H   -0.8326733   1.5201057   1.3312366
H   -0.1923010   2.8910643   1.3678269
O    0.1252496  -1.8230628  -0.1373135
H   -0.3217034  -2.1934229  -0.8981799
H    0.9812773  -1.5535057  -0.4695886
O    1.0336422   4.0331680   2.2447587
H    0.6066117   4.6248802   2.8639299
H    1.6256092   3.5085838   2.7834959
O    2.8410446   4.8765875   0.2566764
H    3.0597989   5.8076704   0.2237778
H    2.1666073   4.8123098   0.9325861
O    4.6517586   2.7949900   1.0517559
H    4.2072942   3.5673916   0.7029029
H    4.1773614   2.5883185   1.8567934
O    0.8078920   1.5856100  -1.1195324
H    0.1932323   1.8697789  -0.4169463
H    1.2711984   2.3479692  -1.5149324
H    1.4395855   0.9190241  -0.7896655
40
   Energy =     -787.0618286690  kJ/mol
O   -2.0466156  -1.4881786   3.4656938
H   -2.5378915  -1.8639298   4.1959748
H   -1.7760976  -0.6247825   3.7774927
O   -1.0928837   1.2678381   0.0256511
H   -0.6718961   1.6743650  -0.7315521
H   -0.3692776   0.9065854   0.5372583
O    0.9009923   0.3084229   1.7518156
H    0.5954973   0.8197568   2.5008561
H    0.7704303  -0.6026646   2.0139691
O    0.2671041  -2.3673242   2.2810712
H    0.7841498  -3.0163184   2.7578537
H   -0.5418193  -2.2869677   2.7860832
O    4.3951877  -0.8376830  -1.7590825
H    5.2366515  -0.4269035  -1.5614714
H    4.6190277  -1.7324972  -2.0141402
O    0.0207885  -2.2963609  -0.5345911
H    0.0911388  -2.4913976   0.3996801
H    0.6814982  -1.6215294  -0.6892406
O   -2.1629918   0.4578915  -2.8431205
H   -2.3373384   0.1541765  -3.7337448
H   -1.2703568   0.8012530  -2.8771321
O   -3.5330669  -0.7154809   1.1296728
H   -3.4839676   0.2271200   1.2876096
H   -3.1301658  -1.1096571   1.9030725
O   -2.8359400   1.9623975   1.8524886
H   -2.2556593   2.0360832   1.0950614
H   -3.3868373   2.7437583   1.8096070
O   -1.1001938   1.0753827   3.7708446
H   -1.7282228   1.5661756   3.2411719
H   -1.0356466   1.5709349   4.5870020
O    1.8506429  -0.1761357  -0.8366384
H    2.7535484  -0.3973358  -1.0639786
H    1.9051985   0.1689290   0.0543192
O    0.3558858   1.5440817  -2.3748349
H    1.0383836   0.9793115  -2.0127814
H    0.8318782   2.1976650  -2.8868029
O   -2.2998023  -1.3792818  -1.0160150
H   -2.7431313  -1.0806637  -0.1996374
H   -2.2612008  -0.6652503  -1.6799837
H   -1.4114213  -1.7359231  -0.8268806
40
   Energy =     -786.4937228841  kJ/mol
O   -0.2611026   0.6158770   3.3217920
H    0.5187683   0.5784436   2.7683921
H   -0.0470238   0.0664759   4.0755690
O    1.9398688   0.0756829   1.7162182
H    2.7469529   0.5884921   1.7548606
H    1.7120718   0.0564579   0.7869227
O   -2.7153519  -0.3180428   5.4267819
H   -3.4898174  -0.5130264   5.9540730
H   -2.6928725   0.6374317   5.3776458
O    1.8372290  -2.7965527   2.0250775
H    1.2513188  -3.0147237   2.7496200
H    1.9856954  -1.8551148   2.1117007
O    0.9458812  -0.4285349  -0.8243035
H    1.2898885  -0.0759145  -1.6447723
H    1.0742472  -1.3740975  -0.8970003
O   -0.1837460  -1.0659221   5.5333297
H   -1.0953380  -0.8624688   5.7417954
H    0.2977128  -0.8573824   6.3336795
O   -2.3830307  -2.9210483   2.5578146
H   -2.1678111  -3.2623132   1.6900185
H   -1.6425471  -3.1777746   3.1070203
O   -1.8727385  -0.4179184  -0.4171082
H   -1.9829000  -1.3528233  -0.5893534
H   -0.9510281  -0.2456570  -0.6084906
O   -1.8736234   2.2469298   4.9962195
H   -1.2621356   2.1159418   4.2718052
H   -2.2834506   3.0924033   4.8143748
O    0.9769569  -3.1358186  -0.4478945
H    1.5218812  -3.7728939  -0.9094613
H    1.3117458  -3.1385686   0.4486322
O   -1.7696743  -3.2544159  -0.2138141
H   -0.8402070  -3.4129673  -0.3775310
H   -2.2220548  -3.9086222  -0.7459957
O   -0.0505394  -3.3701167   4.0723324
H    0.0669105  -4.1811672   4.5665529
H   -0.0556709  -2.6822932   4.7377072
O   -2.2812142  -0.4276296   2.0919520
H   -1.5297157  -0.0268288   2.5681812
H   -2.1751614  -0.3415716   1.1257572
H   -2.4101627  -1.3590115   2.3528843
40
   Energy =     -786.2360797704  kJ/mol
O    2.8897862   0.7649009   1.7717416
H    2.9079617  -0.1893020   1.8425772
H    3.7925115   1.0351388   1.9388041
O   -2.3898853  -3.3377931   2.4285625
H   -2.4711753  -2.8751516   3.2623527
H   -3.2121508  -3.8193801   2.3402187
O   -2.6718527   0.6922133   1.2444359
H   -2.6407082   0.7792698   2.1969601
H   -2.0322399   1.3280501   0.9243448
O   -0.5612698   2.3794213   0.6827926
H   -0.7227670   3.3038390   0.4951179
H    0.0824114   2.1104750   0.0276639
O    2.3340436  -1.9237073   1.7574040
H    2.8807965  -2.6844135   1.9529512
H    1.6202989  -1.9714367   2.3931254
O    0.3046216   1.3867252   3.0666875
H    0.0807608   1.8286813   2.2479004
H    1.2614647   1.3834897   3.0837746
O    1.5043191   1.0548478  -0.6030150
H    2.0162538   1.2698343  -1.3824731
H    2.1438836   1.0446493   0.1088168
O   -2.1978868   0.9620147   4.0926590
H   -1.2944593   1.2731368   4.0390582
H   -2.6602686   1.6492156   4.5720432
O   -2.0920945  -1.7620847   4.7308763
H   -2.2348018  -2.0107297   5.6439270
H   -2.3004395  -0.8285138   4.7010587
O    0.4714217  -1.6058453  -0.3913953
H    0.7588854  -0.7200298  -0.6117290
H    1.1044161  -1.9086136   0.2593740
O    0.0335019  -1.3919910   2.9010741
H   -0.4467211  -1.6739941   3.6793487
H    0.0562189  -0.4374597   2.9659223
O   -1.2382780   5.0512485   0.2342975
H   -1.9323219   5.2960625  -0.3774381
H   -0.7051509   5.8412593   0.3209565
O   -1.9168561  -1.6241769   0.5277210
H   -2.2071756  -0.7321107   0.7962691
H   -0.9886938  -1.6192551   0.2265963
H   -2.0536463  -2.2722169   1.2443229
40
   Energy =     -786.2074366951  kJ/mol
O    0.4923641   1.8895337   2.6396717
H    0.8333513   2.7174529   2.3018421
H    1.0572534   1.6833066   3.3841325
O    1.5378481   3.9847912   1.0033352
H    1.2631529   4.8967237   1.0969994
H    1.2129560   3.7236092   0.1418943
O    1.3784955  -2.1031315   1.6830191
H    1.5398179  -2.0748340   2.6259006
H    2.2426577  -2.2414237   1.2957851
O    4.1367293   0.8166666   2.5449468
H    3.6298926   0.9630704   3.3434040
H    4.2451654   1.6888489   2.1662769
O    1.1011161   2.8229740  -1.4382079
H    1.6667474   2.0728680  -1.6205632
H    0.3993779   2.7573148  -2.0855901
O    1.9416706  -1.8342650   4.4362982
H    1.3597499  -2.3540377   4.9904244
H    2.7904216  -2.2712791   4.5033181
O    5.6038384  -1.3612215   2.2521793
H    6.5543197  -1.2691757   2.1892180
H    5.2894025  -0.4778878   2.4437594
O    4.0798191   2.9750897   0.7813692
H    3.3086213   3.5348030   0.8698356
H    4.7526322   3.5495529   0.4164501
O    2.9440118   0.8182573  -0.6124251
H    3.4799511   1.4508055  -0.1344051
H    3.4116361  -0.0114829  -0.5190984
O    3.8134268  -1.7938609   0.1684687
H    4.0694858  -2.4816275  -0.4457479
H    4.5438418  -1.7380186   0.7842827
O    4.3591249  -2.9845300   4.1686745
H    4.9487490  -3.3301437   4.8385595
H    4.9260248  -2.4755651   3.5895109
O    2.2441117   0.8960788   4.6173519
H    2.0797971  -0.0417888   4.7135620
H    2.2921219   1.2245762   5.5149240
O    0.8618712   0.1991152   0.7880416
H    0.9907218  -0.7023207   1.1387501
H    0.7032148   0.8398134   1.5067345
H    1.6132000   0.4726593   0.2286988
40
   Energy =     -786.1357788397  kJ/mol
O   -1.2610676  -1.2860463   3.4930813
H   -0.5451231  -1.8913938   3.3011722
H   -2.0480848  -1.7443290   3.1990879
O    1.1363060  -2.5803419   3.0172695
H    1.7191484  -1.9334452   3.4143471
H    1.4046611  -3.4139573   3.4031739
O   -4.2839293   0.1220105   1.7351299
H   -4.3895398   0.3856968   0.8212550
H   -4.9794491   0.5860947   2.2006719
O    0.9579196  -2.3967698   0.1714971
H    1.1400996  -2.5241814   1.1023182
H    0.0311720  -2.6156642   0.0762316
O    2.3129037  -0.3312742   4.0443395
H    1.6748506  -0.0809193   4.7122182
H    3.1621513  -0.2287845   4.4734381
O   -3.4272766  -2.3535172   2.1162435
H   -4.0629593  -3.0079663   2.4051297
H   -3.9427628  -1.5568700   1.9918312
O   -1.4814563   0.2479798  -0.4009977
H   -0.5893535   0.3450183  -0.7335447
H   -1.6397604  -0.6957889  -0.4105758
O    1.4678900   1.3908639   1.9457209
H    1.6857752   0.9905462   1.1042204
H    1.9329779   0.8596269   2.5917331
O    0.0551109   0.2290130   5.4374708
H   -0.1561780   0.3849599   6.3577364
H   -0.6414830  -0.3485013   5.1258854
O    1.2990673   0.1460586  -0.5713046
H    1.3327766  -0.7957536  -0.4048577
H    1.9002061   0.2819929  -1.3034284
O   -4.1698298   0.6678321  -0.9421630
H   -4.6174497   1.3426408  -1.4521835
H   -3.2387596   0.8461765  -1.0731319
O   -1.8970751  -2.4777728  -0.1793040
H   -2.5020788  -2.5909258   0.5535113
H   -2.3098880  -2.9446787  -0.9055517
O   -0.9902751   0.8558686   2.0556837
H   -1.1259772   0.0703534   2.6184771
H   -0.0603632   1.1508246   2.0769062
H   -1.2897409   0.6929329   1.1413764
40
   Energy =     -785.9341404735  kJ/mol
O    1.5284485   0.7206858  -1.7377783
H    2.4664218   0.8125800  -1.9039495
H    1.3904674   1.1534811  -0.8954596
O    5.3979297  -1.9111280  -0.4201612
H    6.1709664  -2.3061813  -0.0174227
H    5.6703524  -1.7091126  -1.3150505
O   -0.5783177  -2.0986974   0.5435802
H   -0.5011262  -1.3734198   1.1631488
H   -0.1188870  -2.8245344   0.9654041
O    3.3273824  -0.5238870   0.8351236
H    4.1728350  -0.6044593   0.3940237
H    3.0937592   0.3991989   0.7392902
O    4.2902058   0.9554961  -1.8606980
H    4.7095758   0.3026530  -2.4208551
H    4.6055744   1.7954673  -2.1936277
O    0.1215152  -0.1399048   2.4824431
H    0.8263707  -0.6251321   2.9109107
H   -0.4923370   0.0643359   3.1876539
O    2.3634314  -1.6664467   2.9943902
H    2.9040009  -1.2290634   2.3368707
H    2.8980559  -1.6590013   3.7880983
O    3.4743551  -3.0235610  -3.6233129
H    3.2813245  -3.5252532  -2.8315457
H    3.3465033  -3.6460096  -4.3388986
O    5.4800039  -1.2803482  -3.0780054
H    4.8509366  -1.9022996  -3.4431109
H    6.1995943  -1.2686802  -3.7088023
O    3.0198350  -3.2834166  -0.8907664
H    2.6599406  -3.6859862  -0.1006620
H    3.8071599  -2.8292041  -0.5913306
O    1.5278401  -3.8385928   1.4818136
H    1.8760264  -3.2510980   2.1522369
H    1.4338349  -4.6809029   1.9262550
O    1.5681727   1.6776682   0.9077995
H    0.9623784   1.2373766   1.5036248
H    1.5057444   2.6032381   1.1429048
O    0.9924977  -1.7187752  -1.4279173
H    0.3323051  -1.8445042  -0.7204404
H    1.2124541  -0.7751964  -1.5439505
H    1.7932333  -2.2519542  -1.2644293
40
   Energy =     -785.5083827754  kJ/mol
O    1.9101002   1.4221622  -1.3769688
H    2.6375581   1.0963187  -1.9065745
H    2.3289698   1.8344194  -0.6216916
O   -1.0541487   1.5958287   2.1158381
H   -0.2649768   1.1356399   2.4009435
H   -0.7279899   2.3545521   1.6322986
O    0.0547705   3.8188936   0.7569235
H   -0.0116538   3.7638251  -0.1961801
H   -0.6251405   4.4433581   1.0091464
O   -0.0104994   3.3139993  -1.9925723
H    0.6842675   2.6578816  -2.0441447
H    0.1713692   3.9134190  -2.7160853
O   -2.5878406   4.7510501   0.6448820
H   -2.9351691   5.5322810   0.2148908
H   -3.1872118   4.5918259   1.3737531
O   -2.6061923   2.5448477  -1.1297941
H   -1.8118271   2.7768366  -1.6104357
H   -2.7060297   3.2411927  -0.4809587
O   -3.7497193  -0.4479729   1.7558852
H   -3.7626671   0.2446704   2.4161343
H   -4.6724281  -0.6120373   1.5621260
O    0.1784616  -0.5050063  -0.1209951
H    0.5566695  -0.3947744   0.7511626
H    0.7279880   0.0330025  -0.6905725
O    1.4723595   0.3747826   2.2735902
H    1.9707841  -0.1277077   2.9177391
H    2.0506830   1.0987917   2.0344166
O    2.4972751   2.6745310   1.0612106
H    3.2727465   3.1892278   1.2838823
H    1.7710354   3.2943375   1.1265327
O   -4.3381920   4.0832086   2.6044028
H   -4.6479269   4.6680764   3.2956662
H   -4.0728848   3.2871762   3.0646156
O   -3.3026715   1.6558703   3.5353967
H   -2.3964814   1.7148440   3.2334153
H   -3.2321182   1.4486170   4.4670187
O   -2.2993244   0.1585022  -0.2950668
H   -1.3575024  -0.0628448  -0.1679356
H   -2.8222323  -0.0450457   0.5032572
H   -2.4114332   1.0896682  -0.5644126
40
   Energy =     -785.4896930353  kJ/mol
O   -1.8444119  -1.2134910   0.8331182
H   -2.3422784  -0.3962258   0.8255173
H   -1.4058011  -1.2351653  -0.0171771
O   -0.2477762  -1.6436740  -1.3872057
H    0.1195085  -2.4930812  -1.1433600
H   -0.5546022  -1.7639456  -2.2856732
O    0.9178559   1.3126695   2.7043984
H    0.6892973   1.7841102   3.5052454
H    0.4916906   1.8074317   2.0047952
O    1.2654692   0.7172693  -0.8896400
H    0.8645578  -0.1184147  -1.1278701
H    1.9712510   0.4818568  -0.2877228
O    0.6389980  -3.8807650  -0.0864071
H    0.9890111  -4.6980666  -0.4404695
H   -0.1558662  -4.1415683   0.3783766
O   -2.7750534   1.3988508   0.9239144
H   -1.9944159   1.8772488   0.6453616
H   -3.4912057   1.8019177   0.4334919
O   -0.2769671   2.3871973   0.4586476
H   -0.0962778   3.2943038   0.2129641
H    0.2335446   1.8648830  -0.1597511
O    1.9202476  -2.4571863   2.0006863
H    2.4980930  -1.7880466   1.6343558
H    1.6744000  -2.9985696   1.2508100
O   -1.6521817  -3.9505026   1.3615145
H   -2.1387288  -3.1381783   1.2227617
H   -2.3257406  -4.6055194   1.5435105
O    2.9942227   0.0950995   1.3153168
H    2.5596074   0.6474441   1.9648368
H    3.9151315   0.3515997   1.3598793
O   -0.3840561   2.7687264   4.5163427
H   -1.2171506   2.2990807   4.4811622
H   -0.2714651   2.9886692   5.4408964
O   -2.4906400   1.1225450   3.7394661
H   -3.3034795   0.9573140   4.2167940
H   -2.7742736   1.3507493   2.8544090
O   -0.0568712  -1.0431259   2.6985339
H    0.6796958  -1.6527542   2.5035776
H    0.2580255  -0.1239034   2.7882879
H   -0.7616327  -1.1124865   2.0272023
40
   Energy =     -785.4015269586  kJ/mol
O    1.7896925   0.2167678   0.5306906
H    2.6612803  -0.1605907   0.6481068
H    1.2789589  -0.1263057   1.2637002
O   -1.8525286   0.9627601   1.0256210
H   -2.8060477   0.8843156   1.0032809
H   -1.5699873   0.7054127   0.1482420
O    5.5242956   1.5183415   0.6015677
H    6.2604625   1.7245716   0.0259127
H    5.7356582   1.9542232   1.4269066
O    1.3627199   1.0890861   4.3969846
H    0.8026841   0.5192179   3.8702384
H    2.2496479   0.7659615   4.2395034
O   -0.0434621  -0.4875589   2.4835487
H   -0.8213249  -0.0843219   2.0986064
H   -0.3085548  -1.3873451   2.6731850
O    4.2963278  -0.7430882   1.2651033
H    4.6485711  -1.5703898   0.9374632
H    4.8943556  -0.0769309   0.9268010
O    5.3612857   2.4187778   3.2206766
H    5.0484110   1.6380135   3.6771499
H    5.9737181   2.8256065   3.8332680
O   -0.5610335   3.4642390   1.3446406
H   -1.1414214   2.7035883   1.3243521
H   -0.3264342   3.5625021   2.2672233
O   -0.4852690   0.1017282  -1.1538814
H    0.4360102   0.0289226  -0.9052948
H   -0.4654947   0.3700184  -2.0722934
O    0.8868275   3.6600566   3.7585238
H    0.6214660   4.1804344   4.5165749
H    1.0186623   2.7785244   4.1069083
O    3.2037803   3.9320251   2.2069056
H    3.9314767   3.4384598   2.5846655
H    2.5618586   3.9921185   2.9141372
O    4.0608202   0.0824373   3.9043915
H    4.3230972  -0.5457606   4.5770204
H    4.1705635  -0.3897290   3.0792451
O    1.7171218   2.8158724   0.4850294
H    0.8101853   3.1090583   0.6940598
H    2.3713899   3.2431903   1.0694251
H    1.7922798   1.8435950   0.5198663
40
   Energy =     -785.3566590483  kJ/mol
O   -1.3769917   0.5243092  -3.2761714
H   -0.5020204   0.7475002  -3.5931293
H   -1.7290735  -0.0677229  -3.9405414
O    1.5133003   2.2466652   0.4796827
H    2.0772105   1.5440391   0.1569243
H    0.8608840   2.3667115  -0.2100950
O    0.2614316   3.3717914  -1.7950326
H   -0.6573622   3.5247042  -2.0147754
H    0.5747318   4.2164877  -1.4722598
O   -2.3939869   2.9565741  -2.4036480
H   -2.2532425   2.1059007  -2.8188553
H   -3.0462480   3.3878724  -2.9553622
O   -1.1499140   4.9515403   1.4238989
H   -0.2692653   5.0689080   1.0681826
H   -1.5361597   5.8268606   1.4019935
O   -2.7558736   2.8381984   0.4165414
H   -2.2178958   3.5778750   0.6981612
H   -2.7409096   2.8808377  -0.5393923
O    0.1719511   1.2892117   2.7670961
H   -0.0617575   2.0287108   3.3277855
H    0.7680770   1.6601567   2.1168001
O   -0.7122783  -0.6180283  -0.7318566
H    0.2367606  -0.5094368  -0.7900306
H   -1.0403808  -0.3193491  -1.5797899
O    2.0288775   0.0384046  -1.2154439
H    2.6860237  -0.6555755  -1.2644525
H    1.9930169   0.3979039  -2.1016298
O    1.2175927   1.4841338  -3.4703883
H    1.7172381   1.7150095  -4.2532690
H    1.0490524   2.3210079  -3.0378526
O   -0.3934694   3.7317698   3.8991981
H   -0.8808804   3.9203616   4.7008931
H   -0.8255362   4.2576073   3.2263947
O    1.4004577   4.9808540   0.2638268
H    1.8101087   4.1602937   0.5371732
H    2.0470760   5.6539322   0.4752548
O   -1.7187029   0.6567150   1.2556473
H   -2.1586618   1.4711013   0.9467837
H   -1.3607675   0.1417664   0.5080540
H   -1.0256695   0.8556903   1.9131420
40
   Energy =     -785.3181914915  kJ/mol
O    1.5224279   2.8694290   1.2126675
H    1.7295188   3.7246119   0.8363339
H    1.0477946   2.4108802   0.5196254
O   -2.2713346   3.0616311  -0.7870858
H   -3.0778205   3.4246505  -1.1526657
H   -1.9417804   2.4754927  -1.4680315
O   -2.4450292  -0.8033996   0.8512759
H   -2.2959163  -0.9385841  -0.0843211
H   -1.6519098  -1.1358512   1.2711436
O    2.7706367  -1.3807999   0.5438584
H    3.5028735  -1.9904853   0.6331019
H    3.0577688  -0.5920492   1.0035091
O    3.1878899   0.9317527   2.1530025
H    2.7612340   1.6982255   1.7704643
H    4.0692053   1.2327249   2.3733435
O    1.2236599  -0.9251908  -1.7558166
H    1.8734189  -1.1575149  -1.0927254
H    1.7155391  -0.9033573  -2.5764441
O    1.1159156   0.2890264   3.9165691
H    1.2727890   0.0175194   4.8207406
H    1.9815075   0.5244261   3.5831191
O   -1.5417623  -1.3056081  -1.8311911
H   -1.8849366  -2.1013396  -2.2372627
H   -0.5944799  -1.4390594  -1.8047703
O   -1.4342300   1.3429165  -2.8040364
H   -1.7189349   1.4794871  -3.7074426
H   -1.6428060   0.4267056  -2.6226390
O   -0.6323797   2.3674254   2.9978473
H    0.0701775   2.7579831   2.4784925
H   -0.2065408   1.6634216   3.4866122
O    0.0835578   1.1378394  -0.1512039
H    0.3886784   0.7735635  -0.9818999
H    0.1211043   0.4033210   0.4611066
O    0.1974488  -1.0316832   1.6550023
H    0.4340072  -0.7283821   2.5313012
H    0.9611367  -1.5260170   1.3579060
O   -2.5052430   1.6972376   1.3683121
H   -2.4944484   0.7403146   1.1776092
H   -1.8074105   1.9395624   2.0058810
H   -2.4350454   2.2227934   0.5491363
40
   Energy =     -785.1522257455  kJ/mol
O    2.1943019  -1.8397330  -1.4078176
H    1.3510848  -2.2684866  -1.2628815
H    2.2826387  -1.7997494  -2.3598938
O   -0.5390283  -3.7954831   4.2490570
H    0.3903092  -3.7692385   4.4759805
H   -0.9614408  -4.1885122   5.0125668
O    0.1614448   0.3159093   4.8360986
H    1.0195851  -0.0761808   4.9964482
H    0.3464497   1.0878319   4.3015335
O    2.3043683  -0.2685000   0.8076284
H    2.5231179  -0.7127917  -0.0112762
H    1.5760389   0.3090975   0.5801010
O   -0.1580672  -2.8665252  -0.1928646
H   -0.5906484  -3.6855153  -0.4336549
H    0.2921147  -3.0652551   0.6279240
O    3.5306076   0.9129826   2.8393076
H    4.4123797   1.2619957   2.7107813
H    3.3192417   0.4838447   2.0104431
O    0.0829880   1.4093704   0.7318932
H    0.3011167   1.9376319   1.4994939
H   -0.1682427   2.0478457   0.0647473
O    2.8177253  -0.7078666   5.0126083
H    3.2144287  -0.2298173   4.2846341
H    3.3096592  -0.4236763   5.7827305
O    2.2530224  -3.4163084   4.4641098
H    2.9269328  -4.0429106   4.7269133
H    2.5727602  -2.5723991   4.7826002
O   -1.6291590  -0.8557183   1.1826673
H   -1.2331463  -1.5322190   0.6336938
H   -1.1358706  -0.0615604   0.9781410
O    1.0798128  -2.3974523   2.1193248
H    1.6094847  -1.6806154   1.7708370
H    1.6776652  -2.8836525   2.6868044
O    1.1633342   2.3577770   3.1216941
H    1.2046186   3.2587540   3.4416742
H    2.0780403   2.0838992   3.0572346
O   -1.3426177  -1.3866609   3.6596623
H   -1.0282972  -2.2939783   3.8333383
H   -0.7772877  -0.7250425   4.1010791
H   -1.4108099  -1.2123226   2.7019872
40
   Energy =     -785.1354415203  kJ/mol
O   -2.5029462  -1.1728679   2.6649427
H   -3.1419621  -1.8802566   2.7492699
H   -2.9534854  -0.4005920   3.0061988
O   -1.2332887   2.2079326  -0.5770744
H   -0.2891950   2.1503528  -0.7227547
H   -1.5745121   2.6150383  -1.3731164
O    0.4464882   1.3510271   2.5899131
H   -0.3054416   1.9369427   2.6745053
H    0.2583330   0.6308231   3.1913738
O    0.0214602  -1.1341530   3.7889052
H   -0.8812306  -1.3107581   3.5246869
H    0.0673083  -1.4287974   4.6982643
O    2.8318487   2.0838689   1.8107828
H    3.2173355   2.9125457   2.0945890
H    2.0609549   1.9747970   2.3672694
O    1.7488984  -1.9494199   1.6933113
H    2.5863419  -1.4925863   1.7697493
H    1.2817520  -1.7305770   2.4993717
O    4.0007208   0.7756116  -1.3824202
H    4.2025257   0.2062070  -0.6401908
H    4.4366394   0.3622838  -2.1273942
O   -1.8764072  -0.6043928  -0.0081402
H   -1.9678720   0.3433105  -0.1048036
H   -2.1443177  -0.7805710   0.8935452
O   -3.3778241   1.2367353   3.4834964
H   -4.2805728   1.5157197   3.6353641
H   -3.0002478   1.9299688   2.9424651
O   -1.7771693   3.0150470   2.0219348
H   -1.8372327   3.9616585   2.1490971
H   -1.6579213   2.9067665   1.0785862
O    4.0426411  -0.3291710   1.2970117
H    4.8806419  -0.5372239   1.7097101
H    3.8162470   0.5364027   1.6366867
O    1.5247459   1.5571502  -0.5978380
H    1.9220153   1.8409019   0.2252739
H    2.2637939   1.4485114  -1.1960495
O    0.6374774  -0.8351260  -0.2819765
H    1.0049196   0.0593205  -0.4128859
H    1.0526197  -1.2808570   0.4803662
H   -0.3338289  -0.8096984  -0.1919584
40
   Energy =     -784.9036369642  kJ/mol
O    0.1102830  -2.9973585  -1.5096615
H   -0.4947059  -3.7310987  -1.4025870
H    0.3619919  -2.7616799  -0.6169412
O   -0.8256611   0.1732843   2.2293909
H   -1.2466130   0.7948385   2.8229574
H   -0.0514917  -0.1264790   2.7054738
O    2.3406555   1.9472491   0.0969095
H    2.8349843   1.4156321   0.7205070
H    2.7658371   1.7866361  -0.7452754
O    3.7203781  -1.2624134  -0.6124395
H    3.6572181  -2.0353339  -1.1732032
H    3.7863288  -0.5280722  -1.2225582
O    2.5075989  -2.7979644  -2.8094185
H    2.8113318  -3.5526542  -3.3134433
H    1.6828526  -3.0863987  -2.4189693
O    3.7852759   0.1236504   1.7794769
H    4.6057057   0.3990704   2.1879986
H    4.0477768  -0.5277663   1.1293994
O    1.7792353  -0.3416248  -3.8125262
H    1.6289344  -0.2800116  -4.7556406
H    2.0542266  -1.2474390  -3.6720567
O    2.0492234  -2.2442757   5.5562021
H    1.7593770  -1.8868171   6.3952872
H    2.0155075  -3.1932542   5.6751742
O    1.5087617  -0.9577963   3.1194537
H    1.6287976  -1.4270106   3.9448509
H    2.3564690  -0.5465509   2.9517606
O   -0.5302106  -0.2689587  -2.0970132
H   -0.5209372  -1.2007538  -1.8790150
H    0.1629853  -0.1681834  -2.7490677
O    1.1288857  -1.5995084   0.4466091
H    2.0209052  -1.4231403   0.1482021
H    1.2008583  -1.6534243   1.3993757
O    3.5922291   0.9945659  -2.2487531
H    3.0142864   0.7087819  -2.9559737
H    4.3069966   1.4506883  -2.6924997
O   -0.0901035   1.1865601  -0.0329740
H   -0.3730127   0.7739745   0.8048334
H    0.8400958   1.4779647   0.0117280
H   -0.2384792   0.5892022  -0.7901620
40
   Energy =     -784.8799727149  kJ/mol
O    2.3729776  -1.1156088  -1.7986531
H    2.4244434  -2.0070929  -2.1428313
H    2.3320905  -0.5599883  -2.5767696
O    3.6321737   3.1001009  -0.9698187
H    3.6229449   4.0090296  -0.6704616
H    2.7107705   2.8857616  -1.1144775
O    0.9882364   2.3970279  -1.6233133
H    0.6870278   1.5798916  -1.2265602
H    1.2441217   2.1520540  -2.5123362
O    0.4177926   0.0169300  -0.2742076
H    0.9971527  -0.5900358  -0.7344094
H   -0.4124933  -0.4532139  -0.2004419
O    1.5728587   0.3620768  -6.2864890
H    1.0517629   0.9658571  -6.8154123
H    2.0478297  -0.1684226  -6.9258826
O    1.5700500   1.5556204   1.7736522
H    1.1378978   0.9200784   1.2034049
H    1.2603609   2.4061909   1.4630500
O    5.2007578   3.6902666   1.6849360
H    4.5444304   4.3641170   1.5088361
H    5.5384813   3.9055888   2.5540911
O    4.7129605  -0.0156971  -0.5814029
H    3.9652377  -0.5188955  -0.9031997
H    4.9562547   0.5483781  -1.3152137
O    4.8455587   1.7046754  -2.8520236
H    4.6037431   2.4611396  -2.3180401
H    5.6271392   1.9863066  -3.3270679
O    2.3145694   0.8714565  -3.6250363
H    2.1035393   0.7298392  -4.5476750
H    3.2186832   1.1851325  -3.6311024
O    3.1884341   5.3673633   0.6621663
H    3.1872488   6.3224614   0.6018544
H    2.2655244   5.1316309   0.7544652
O    0.7158281   4.0399450   0.5557289
H   -0.1362623   4.4035132   0.7957527
H    0.6000952   3.7299664  -0.3422524
O    4.0960372   1.3423222   1.4917520
H    4.3257665   0.8668816   0.6711630
H    4.5237827   2.2187321   1.5252942
H    3.1290477   1.4153997   1.6002714
40
   Energy =     -784.4578910229  kJ/mol
O    3.2257267  -5.2722888  -2.2079271
H    3.3536521  -4.4932916  -2.7488983
H    3.6483585  -5.9770501  -2.6983810
O   -1.1006154   3.0042951  -0.7493816
H   -0.9617464   3.7884502  -1.2801052
H   -1.0443151   3.3133230   0.1546003
O   -0.0591075  -2.4301879   1.2734341
H   -0.7334886  -2.7542909   0.6767610
H    0.4818447  -3.1965056   1.4631162
O    0.9107467  -2.3582196  -2.3508535
H    0.6835080  -3.1920015  -1.9397310
H    0.0798685  -2.0214516  -2.6856368
O    3.3429843  -2.7412762  -3.2365557
H    2.4155966  -2.5052442  -3.2461643
H    3.6829503  -2.4122241  -4.0684205
O    0.4704836  -4.9095156  -1.2380909
H    0.8311687  -4.9898054  -0.3553050
H    1.1168766  -5.3351317  -1.8010103
O    3.9819443  -4.3143113   0.2578698
H    3.8960494  -4.7683631  -0.5801697
H    4.8458386  -4.5690654   0.5813483
O   -1.8655413  -3.5626186  -0.6775083
H   -1.3036839  -4.2552988  -1.0244400
H   -2.6504809  -4.0191517  -0.3753519
O   -1.7389318  -1.4075052  -2.4887679
H   -2.4365428  -1.3115983  -3.1368358
H   -2.0521495  -2.0927535  -1.8986995
O    3.6497795  -1.5918449  -0.6271620
H    3.6349039  -1.7924176  -1.5627904
H    3.8420769  -2.4290587  -0.2053257
O    0.0707850   0.6112680  -1.6153926
H   -0.2887491   1.4391020  -1.2971515
H   -0.6969380   0.0925806  -1.8550090
O    1.5104953  -4.7805758   1.3435808
H    1.4525698  -5.4382699   2.0363538
H    2.4493565  -4.6739807   1.1918294
O    1.3962772  -0.6377573   0.1631316
H    0.9043204  -0.1663463  -0.5353925
H    0.8438852  -1.3224337   0.5853483
H    2.2271988  -1.0155983  -0.1818191
40
   Energy =     -784.3373629377  kJ/mol
O   -0.0985595  -2.0586855   2.2443205
H   -0.0149738  -2.7234681   2.9276423
H   -1.0349924  -2.0320052   2.0487883
O   -2.4461745  -0.9391923  -1.2532132
H   -2.5744940  -1.3334248  -0.3906785
H   -2.8927352  -0.0944567  -1.1997667
O    0.8346510   1.6263567  -1.2082249
H    0.1095917   2.1400021  -0.8528255
H    1.4796334   1.6009027  -0.5016833
O    0.6731184   0.6101534   2.9074927
H    0.4486625  -0.3058038   2.7447251
H    1.3749967   0.7994489   2.2850899
O   -2.7486020  -1.7355112   1.4739527
H   -3.4016527  -2.4133275   1.6469878
H   -3.1290187  -0.9369677   1.8392782
O   -1.4377378   2.2130877   2.6557729
H   -1.3797230   2.8742749   3.3452053
H   -0.6714443   1.6562871   2.7922225
O    3.9956883  -1.1860705   0.1132105
H    4.6296110  -1.6328894   0.6738763
H    4.4100758  -1.1664042  -0.7491975
O   -1.2476460   2.9527841  -0.1063332
H   -2.0883292   2.6104716  -0.4095247
H   -1.2717932   2.8412916   0.8438445
O   -3.6964795   1.4813289  -0.5422050
H   -3.9518589   1.3337724   0.3682124
H   -4.4854134   1.8263637  -0.9597999
O    1.3213316  -2.3372991  -0.1693209
H    0.9014770  -2.3239377   0.6905599
H    2.2192308  -2.0513616  -0.0023835
O   -3.6580551   0.7706823   2.1694423
H   -4.3363774   0.9101322   2.8299601
H   -2.9162583   1.2934673   2.4732262
O    2.6918504   1.2152558   0.9420709
H    3.2836048   1.9329041   1.1671467
H    3.2715701   0.4902072   0.7095177
O    0.0495080  -0.7001917  -1.6905512
H    0.5453807  -1.3433884  -1.1496317
H   -0.9125240  -0.7884252  -1.5530921
H    0.3497508   0.2124860  -1.5200831
40
   Energy =     -784.2189357903  kJ/mol
O   -0.0798664   1.2061136  -4.3402625
H    0.5895646   1.6906282  -3.8576042
H    0.4125426   0.6750165  -4.9658187
O   -1.7867055   2.3292399   0.6199054
H   -1.7160632   2.6178377  -0.2898046
H   -0.9605434   1.8784824   0.7934714
O   -1.3235580   3.5115955  -1.8509320
H   -1.7898881   3.2019429  -2.6271425
H   -1.6995685   4.3734657  -1.6730357
O   -2.5111798   2.4632666  -4.0715635
H   -1.7715695   2.1134179  -4.5679844
H   -3.0662828   2.8804808  -4.7300801
O   -3.1296482   5.4453220  -1.0782172
H   -3.3263128   6.3645028  -1.2578861
H   -3.1676511   5.3737713  -0.1246515
O   -4.7715791   3.1884318  -1.9034052
H   -4.1620606   3.9237538  -1.8430729
H   -5.2920788   3.2418638  -1.1021085
O   -4.0605844   0.6630511   0.9130048
H   -4.7457304   1.2974112   1.1227988
H   -3.2440700   1.1549846   0.9976031
O   -1.5372537   0.0450543  -2.1799446
H   -1.1406190   0.3578749  -2.9927640
H   -0.8850702   0.2353953  -1.5059430
O    0.4699310   0.9056612  -0.3255676
H    0.9849196   1.4709754  -0.9009439
H    1.1005507   0.2713179   0.0146950
O    1.1868724   2.6964650  -2.3438578
H    0.4298377   3.2587834  -2.1809230
H    1.9246071   3.3018993  -2.4149069
O   -5.5454951   3.1106569   0.8758181
H   -6.3698851   3.3391481   1.3047985
H   -4.8984539   3.6925438   1.2740599
O   -3.1736089   4.4699238   1.5289374
H   -2.5328133   3.7643186   1.4431849
H   -2.9399716   4.9081025   2.3470232
O   -3.9524440   0.7025341  -1.6140183
H   -3.0342054   0.5007466  -1.8753714
H   -4.0940586   0.5398937  -0.6623466
H   -4.1982205   1.6147594  -1.8581996
40
   Energy =     -784.1521730898  kJ/mol
O    2.9377908   0.0509657   1.0630359
H    2.5309185   0.8999552   1.2348586
H    3.8148912   0.2650718   0.7456959
O    0.8774081  -3.7719088   2.1326126
H    1.5210592  -3.1263097   2.4237589
H    0.2324111  -3.8030489   2.8389131
O   -2.7113355  -2.5818144   0.1893888
H   -2.9583521  -2.6489148   1.1115231
H   -2.9604390  -1.6925549  -0.0616413
O   -0.7687519   1.0261585   0.3654801
H   -1.5676292   1.1390781  -0.1491999
H   -1.0421923   0.5084078   1.1224582
O    2.5765105  -1.7177415   3.1348078
H    3.4370738  -1.9937825   3.4495830
H    2.7656185  -1.0678282   2.4582710
O   -1.1670418  -0.6465350   2.4358082
H   -0.6656969  -0.5606898   3.2464469
H   -1.9842377  -1.0671553   2.7024928
O    1.4173015   2.2236207   1.5388189
H    0.5996549   2.1036928   1.0561982
H    1.6401641   3.1450780   1.4080517
O   -3.1668973  -2.5552018   2.9904663
H   -2.5592186  -3.0574604   3.5329734
H   -4.0197689  -2.6811757   3.4059080
O   -0.9120751  -3.5099252   4.3422028
H   -0.4919275  -2.7401157   4.7252440
H   -0.8615929  -4.1765085   5.0270164
O    0.9414030  -0.7993082  -0.7905191
H    1.7548055  -0.6469056  -0.3098934
H    0.3510372  -0.1095895  -0.4878516
O    0.4308773  -1.1208066   4.7448995
H    1.2917798  -1.2121926   4.3370431
H    0.5839913  -0.5606426   5.5055727
O   -3.2825297   0.1008418  -0.8672415
H   -3.2561322  -0.0166661  -1.8166341
H   -4.1482927   0.4705897  -0.6952177
O   -0.1758595  -2.9407297  -0.0372541
H    0.2689684  -2.1298111  -0.3482602
H    0.2172190  -3.2635827   0.7954769
H   -1.1377857  -2.8046116   0.0541548
40
   Energy =     -784.0589101815  kJ/mol
O   -0.5719251   1.2289342  -0.4552425
H   -1.0925310   1.8672677   0.0319445
H    0.3139306   1.3253064  -0.1062106
O    2.0595418   1.1005522   0.4569910
H    2.7437270   1.6588659   0.0881716
H    2.2836132   0.2187160   0.1603293
O   -3.2429022   0.0656754   2.2391025
H   -3.1100366   0.9889356   2.0251200
H   -2.8627786  -0.0355348   3.1115209
O    1.6092550   1.3640324   3.2554235
H    1.4772104   0.4668831   3.5612644
H    1.8482649   1.2705057   2.3334808
O    2.0489132  -1.5060006  -0.3902289
H    1.5088278  -1.4101770  -1.1744336
H    2.7790856  -2.0588363  -0.6678475
O   -2.1785139   2.5230455   1.4041432
H   -2.7004276   3.3053729   1.2268830
H   -1.6667378   2.7470168   2.1811718
O   -0.6921075   2.5652388   3.7736398
H   -0.5542388   3.3586914   4.2906277
H    0.1900789   2.2513033   3.5760466
O    0.1066417  -2.3586702   1.5318740
H    0.8908474  -2.2103391   1.0037921
H    0.3374833  -2.0319728   2.4012601
O    0.1858192  -0.7857418  -2.2655815
H   -0.1906684   0.0809295  -2.1139595
H    0.0103093  -0.9653724  -3.1890425
O    0.5978406  -1.1901902   4.0434308
H    0.9474808  -1.7446837   4.7406681
H   -0.2278602  -0.8563805   4.3936316
O   -1.7417228   0.1992754   4.6473460
H   -2.1942784   0.1807782   5.4903778
H   -1.4453947   1.1044329   4.5539065
O   -3.6818817   4.8699226   1.0876584
H   -3.5254125   5.5247866   0.4075689
H   -4.6328461   4.8571676   1.1942193
O   -1.6897236  -0.9046736   0.4939464
H   -1.0217511  -1.4931129   0.8936183
H   -2.3421947  -0.6077681   1.1559994
H   -1.2708440  -0.1466824   0.0443079
40
   Energy =     -783.8506070065  kJ/mol
O   -2.1077733  -0.4564213   1.1799873
H   -1.3518858  -0.2569907   0.6279794
H   -2.7793612   0.1657012   0.9010885
O    0.3194153  -0.0433613  -0.1077851
H    0.5180820  -0.4741699  -0.9389210
H    0.9074500  -0.4573451   0.5236291
O   -3.1949816   2.5067478   3.6370188
H   -2.6536771   3.2832178   3.4958269
H   -3.6610640   2.3855662   2.8100161
O    0.3285630   2.8127998  -0.0992969
H    0.7525638   3.0443270   0.7268204
H    0.4139540   1.8612090  -0.1543824
O    1.5049224  -1.1262859   2.1141449
H    2.3452145  -1.5767895   2.1966488
H    0.8528144  -1.7944093   2.3244243
O   -2.1354415   3.8069512   0.2061937
H   -2.3277846   4.4414174  -0.4839571
H   -1.2872940   3.4368229  -0.0377368
O   -2.6020247   5.8158561  -1.6937166
H   -3.3928483   5.9439799  -2.2171989
H   -1.8910758   6.1294154  -2.2523609
O    0.7117641   0.9982752   3.8628242
H    0.9016560   1.8451612   3.4596166
H    1.1825834   0.3642263   3.3223036
O   -0.7896770  -2.5735129   2.4995303
H   -1.5245194  -2.2794323   1.9615948
H   -1.0286146  -3.4605009   2.7678817
O    0.9940882   3.4913505   2.6056175
H    0.2004240   4.0007691   2.7682249
H    1.7077525   4.0611405   2.8917537
O   -1.5508078   4.5946600   2.7084498
H   -1.7506781   5.4992024   2.9486708
H   -1.8004244   4.5304124   1.7868126
O   -3.7954915   1.7890431   0.9198353
H   -4.6475037   1.7907337   0.4840330
H   -3.3104818   2.4999718   0.5012695
O   -1.7394133   0.4359177   3.5848154
H   -0.7990749   0.6522697   3.7302156
H   -2.3047413   1.2245126   3.6882955
H   -1.8757484   0.0135365   2.7157973
40
   Energy =     -782.8637400025  kJ/mol
O   -3.3474643  -2.7321839   0.2449138
H   -3.9536586  -2.3022072   0.8478233
H   -3.2179367  -2.0967617  -0.4588705
O   -2.6063735  -1.1108725  -1.9037887
H   -1.8805791  -1.6393360  -2.2351496
H   -3.1832274  -0.9953333  -2.6586010
O   -1.3661761  -1.8985780   3.8603451
H   -2.2449344  -1.9261427   4.2383337
H   -1.1865583  -0.9665255   3.7384154
O   -1.7384232   1.1808449  -0.4775929
H   -2.0435025   0.4754701  -1.0478773
H   -2.4024309   1.2383268   0.2091682
O   -0.5298734  -2.8744317  -2.2196075
H   -0.0268984  -3.0926748  -3.0039782
H   -0.9889754  -3.6838155  -1.9960578
O   -4.0969242  -2.2004764   4.7787162
H   -4.2864865  -3.1160470   4.9827941
H   -4.4396244  -1.7119626   5.5268887
O   -3.2711975   1.2022536   1.9517599
H   -2.4968656   1.2274540   2.5135662
H   -3.7459520   2.0063323   2.1613235
O    0.7339571  -2.2028788   0.2608957
H    0.5003301  -2.3566876  -0.6543161
H    0.7356808  -1.2501527   0.3512354
O   -2.1358529  -4.8159775  -1.1641905
H   -2.8854127  -4.4223597  -0.7180107
H   -2.4568989  -5.6640782  -1.4699777
O    0.4691476   0.5340977   0.8011950
H    1.2083965   1.0948141   0.5667605
H   -0.2492314   0.8404397   0.2480788
O   -0.8183990   0.7750356   3.2041373
H   -0.3569078   1.3074976   3.8517184
H   -0.2298056   0.7509191   2.4499308
O   -4.7133805  -1.2686567   2.0537677
H   -4.6788531  -1.5891531   2.9548455
H   -4.2832657  -0.4143771   2.0863093
O   -1.2145057  -3.0798675   1.6057123
H   -1.2698522  -2.6374815   2.4737083
H   -2.0336922  -2.9538462   1.0906998
H   -0.4316781  -2.7818234   1.1051762
40
   Energy =     -782.4789686874  kJ/mol
O   -2.8388656   0.3103798   0.9146024
H   -3.0035443   1.2500899   0.8392566
H   -2.8385947  -0.0063335   0.0115277
O   -0.5721599   2.6737400  -0.3373997
H    0.1313278   3.3220149  -0.3110185
H   -0.4386177   2.2082117  -1.1628094
O   -0.1966368   1.6789560   3.8629749
H   -0.7678194   2.4285398   3.6964639
H    0.6876074   2.0449025   3.8561463
O    1.4762580   4.3999558   0.0287548
H    2.1800186   3.7927831   0.2566001
H    1.2739903   4.8511616   0.8481158
O   -0.0895059   0.5495553  -2.1579422
H    0.3128236   0.4391121  -3.0192114
H   -0.8528852  -0.0273735  -2.1739555
O   -1.6804661   3.9772959   3.1489876
H   -2.3447884   4.2723112   3.7714770
H   -2.1729045   3.7593244   2.3578846
O    0.7629356   5.2379929   2.7237106
H    0.7901808   6.1581722   2.9852045
H   -0.1453546   4.9740013   2.8692047
O    1.3540892   0.0801539   0.2889763
H    0.9796560   0.3033491  -0.5629831
H    1.9326323   0.8137150   0.4964063
O   -2.4858747  -0.9586193  -1.7060037
H   -3.2082480  -0.9182064  -2.3324181
H   -2.3815804  -1.8915388  -1.5198985
O    3.0538319   2.2261338   1.0498139
H    2.9533448   2.4347101   1.9783878
H    3.9898492   2.0589023   0.9413872
O    2.2483211   3.0900502   3.5822491
H    2.8035075   3.2015904   4.3537270
H    1.8801186   3.9590823   3.4239410
O   -2.8405857   3.1359245   0.8089518
H   -2.0804940   3.1433403   0.2275252
H   -3.4880591   3.6827512   0.3644182
O   -0.5292610  -0.0061622   1.9896664
H   -0.3929980   0.6281647   2.7185336
H   -1.4036330   0.1143968   1.5735839
H    0.1879929   0.0517035   1.3305882
40
   Energy =     -782.4419773159  kJ/mol
O    1.2051723  -3.8667312   2.9439896
H    0.3622465  -4.3115296   3.0304869
H    1.6638520  -4.0608149   3.7611773
O    4.3048719  -2.9882852   2.1225432
H    5.2026040  -3.2598248   1.9322948
H    4.1223339  -3.3527782   2.9883816
O   -2.5471309  -2.1223069   2.5708472
H   -2.2348612  -1.5332931   1.8842602
H   -3.4591553  -1.8674620   2.7091107
O    2.4515697  -2.7895625  -0.0482545
H    1.5978675  -3.2216647  -0.0300472
H    2.9161336  -3.1440623   0.7096119
O    3.3451536  -3.5324409   4.6685366
H    3.7623148  -4.0378383   5.3659613
H    3.3334091  -2.6338353   4.9975068
O   -1.3647830  -4.5364724   2.2095473
H   -1.9076417  -5.3114330   2.3530458
H   -1.9412700  -3.7992815   2.4097062
O   -0.7457947  -1.0590384   0.7456277
H   -0.5259170  -0.3089245   0.1935097
H   -0.6232444  -1.8192927   0.1774323
O    3.2635939  -0.4389458   2.2514684
H    3.2483165  -0.0116186   1.3953088
H    3.7718493  -1.2377266   2.1119088
O    3.1718651  -0.8133334   5.0528777
H    3.4015523  -0.2432101   5.7863997
H    3.3925723  -0.3029239   4.2740185
O    2.8725453  -0.1622630  -0.4923520
H    3.5277100  -0.0209880  -1.1754712
H    2.7246508  -1.1077666  -0.4935978
O    0.2654619   0.7290295  -0.9791435
H    1.2131474   0.6196297  -0.9031496
H    0.1401021   1.6724934  -1.0792038
O   -0.2870241  -3.6110064  -0.1787592
H   -0.5785658  -4.0395270  -0.9832620
H   -0.6851801  -4.1240099   0.5241992
O    0.8977090  -1.3711314   2.6641294
H    0.9730270  -2.3233644   2.8635412
H    1.7730140  -0.9736878   2.4966022
H    0.2877057  -1.2120670   1.9192937
40
   Energy =     -782.4323053347  kJ/mol
O   -0.5925662   0.9547390   1.6436831
H   -0.0481145   1.3258443   0.9496338
H   -0.1109655   1.1377421   2.4501705
O    3.9069551   1.2697287   1.1324946
H    3.1304123   1.8055306   0.9720298
H    4.6287100   1.8972613   1.1660218
O   -0.4550199  -2.4617064   3.9872308
H    0.3107930  -3.0156573   4.1372986
H   -0.3917952  -1.7789341   4.6548205
O    3.2764878  -0.5046602   3.2852305
H    3.3512634  -1.3201578   2.7900300
H    3.6616281   0.1592970   2.7136720
O    1.4451630   2.0021873  -0.0788736
H    1.6797366   1.3711886  -0.7590700
H    1.1963407   2.7915363  -0.5593597
O    0.2918638  -0.5872178   5.9876647
H   -0.1583450  -0.4491844   6.8207974
H    1.1856069  -0.8243719   6.2343071
O    2.9788273  -1.4149911   5.8338975
H    3.2935380  -0.9404261   5.0647444
H    3.6742569  -1.3085354   6.4826626
O    1.4046096  -2.3885081   0.2361765
H    1.8722963  -1.6792986  -0.2044394
H    2.0450293  -2.7565666   0.8446556
O    2.8485602  -0.2420634  -0.9932027
H    3.5435682   0.1082149  -0.4363183
H    3.2906988  -0.4792938  -1.8081177
O    3.2777205  -3.1126764   2.2190206
H    4.0489244  -3.6319296   1.9921464
H    2.9162144  -3.5452635   2.9923466
O    2.0534231  -3.7235353   4.6049854
H    2.4435583  -3.0900114   5.2068935
H    2.0381534  -4.5441572   5.0971213
O    0.9947547   1.1229816   3.8226994
H    0.5896300   0.8217121   4.6356951
H    1.6722303   0.4730588   3.6370156
O   -0.6027220  -1.5542472   1.5904537
H   -0.6400916  -0.5791735   1.5859511
H    0.1425920  -1.8829470   1.0531929
H   -0.5645721  -1.9033641   2.5008643
40
   Energy =     -782.2730951054  kJ/mol
O   -0.4655615  -1.1153194   2.4236698
H   -0.5552070  -0.9784279   1.4807617
H   -1.2320654  -1.6352042   2.6645906
O   -0.4433999  -0.3941411  -0.2712448
H   -0.1640993  -1.0070947  -0.9510466
H    0.2471288   0.2679942  -0.2467859
O   -3.5558755  -1.5137691   5.8130738
H   -2.9367570  -1.8250099   6.4731289
H   -4.4161944  -1.7426992   6.1642060
O   -3.1145778   0.5511193  -0.3918068
H   -3.0495952   1.4716818  -0.1384430
H   -2.2067976   0.2542681  -0.4523527
O    1.3756912   1.5154065   0.4780199
H    2.0583821   1.9494206  -0.0332687
H    1.8533356   1.0049355   1.1315690
O   -2.8554207  -2.2099272   3.0304123
H   -3.5049958  -1.7164806   2.5299985
H   -3.1317235  -2.1148280   3.9417103
O   -2.9814201   1.1717384   4.8956901
H   -3.2411519   0.3247383   5.2576038
H   -3.6595948   1.3757682   4.2520270
O   -0.4416462   2.9914509   2.1144476
H   -1.2711639   3.1081204   1.6516952
H    0.1648682   2.6771905   1.4441999
O    2.1666476  -0.1789605   2.4706102
H    1.5122594  -0.8629025   2.6115026
H    2.9964690  -0.5861204   2.7185389
O   -3.0219371   3.0693597   0.9676276
H   -3.3430392   3.9016507   0.6211650
H   -3.6676257   2.8193675   1.6282647
O   -4.7319522   1.7934859   2.8031127
H   -4.8992144   0.9712255   2.3429361
H   -5.6020387   2.1326313   3.0123523
O   -4.6122636  -0.5664736   1.4841232
H   -4.0861463  -0.2679877   0.7425317
H   -5.3449366  -1.0354237   1.0852154
O   -0.7213233   1.0638914   3.7276070
H   -0.5880521   1.8350489   3.1447343
H   -1.5833185   1.1082981   4.1827751
H   -0.6226760   0.2267241   3.2360735
40
   Energy =     -781.7208683724  kJ/mol
O    1.7249976  -4.6652307   1.6995046
H    1.3986961  -4.0586256   2.3638907
H    1.1003369  -5.3901857   1.7090072
O   -0.2474057  -0.7921836   1.5948330
H    0.0047652  -1.4751659   2.2159580
H    0.2373731  -0.0178259   1.8798081
O    1.2008077   0.4749661  -2.3157818
H    0.8102489   0.4784158  -3.1894541
H    2.1418897   0.4028370  -2.4739376
O    4.4565453  -4.5016243   1.5436434
H    5.0604827  -5.0924790   1.9930894
H    3.5878114  -4.8521946   1.7392273
O    0.9333691  -2.6415372   3.4459202
H    0.4346118  -2.8318885   4.2401864
H    1.6697946  -2.1095353   3.7467571
O    4.5312512  -1.7848523   1.6544062
H    4.3414065  -1.3954987   2.5077608
H    4.4674347  -2.7283110   1.8015942
O    4.7667436  -2.1900695  -1.0994582
H    5.0491063  -2.0080541  -0.2033594
H    5.3913527  -2.8402002  -1.4204640
O    2.7891892   0.0236640   0.4006380
H    3.2709884   0.3796597  -0.3456782
H    3.3486917  -0.6768958   0.7353379
O    1.6916492   1.0688231   2.5480257
H    1.5929846   2.0082648   2.7015372
H    2.1790509   1.0098241   1.7265575
O    2.1367590  -3.3520491  -0.7877396
H    2.0796880  -3.8411958   0.0328271
H    3.0407658  -3.0395051  -0.8183866
O    3.0005531  -0.8658912   3.9676990
H    2.6030646  -0.0526134   3.6571622
H    3.3255815  -0.6552247   4.8428147
O    3.9848718   0.2738562  -2.1506764
H    4.4079316  -0.5775984  -2.0416044
H    4.6416048   0.8135228  -2.5903501
O    0.4259425  -1.4734768  -0.7802254
H    0.7173980  -0.7227601  -1.3312822
H    1.0909335  -2.1875694  -0.7735588
H    0.2071226  -1.1843465   0.1257035
40
   Energy =     -781.6758199735  kJ/mol
O    4.5027638  -2.0802059  -1.1618371
H    4.8400120  -1.3137839  -0.6984666
H    4.8536492  -1.9981958  -2.0484064
O    2.4990675   1.1298989   3.6011694
H    1.9310320   1.7803808   4.0135530
H    2.2673825   1.1628662   2.6732220
O   -0.1033724  -1.7431016   2.6440016
H   -0.3099468  -2.5712735   2.2112089
H   -0.3345353  -1.0724721   2.0016069
O    1.8526138  -1.8040868  -0.2120898
H    2.6571402  -1.8856032  -0.7238941
H    1.8810971  -2.5403591   0.3986008
O    4.8325587  -0.0775044   0.6935489
H    4.0416576   0.4612523   0.6853058
H    5.5387795   0.5361139   0.8949839
O   -0.6611259  -2.0790478  -1.1000593
H    0.2947778  -2.0410618  -1.0744362
H   -0.8726626  -2.1743964  -2.0285054
O    4.4990592  -4.2579523   0.6162708
H    4.6954667  -3.6984777  -0.1349039
H    5.2504420  -4.8472544   0.6795025
O   -0.8532575  -3.9425377   0.9818408
H   -1.6573801  -4.4321030   1.1537827
H   -1.0262400  -3.4766129   0.1640130
O   -0.7273510   0.1359851   0.5977583
H   -0.9182418  -0.4738681  -0.1146257
H   -1.5431245   0.6200994   0.7242426
O    4.2637757  -2.1964186   2.5773828
H    4.5522227  -1.5018449   1.9855914
H    4.2527654  -2.9846945   2.0348415
O    2.1803984   0.7013895   0.8794885
H    1.9216444  -0.1898095   0.6456896
H    1.5071709   1.2573146   0.4876169
O    1.8745770  -3.9356144   1.4162882
H    1.0603867  -4.4081429   1.2440610
H    2.5635191  -4.5253607   1.1106588
O    2.1558122  -1.4050323   3.7977459
H    2.2721776  -0.4458422   3.9341237
H    1.3217006  -1.5979266   3.3295202
H    2.9212044  -1.7924211   3.3326756
40
   Energy =     -781.5309753319  kJ/mol
O   -0.1443088   0.4629601   0.8927331
H    0.0956978   1.1308668   0.2507450
H   -0.2157472   0.9395577   1.7195357
O    0.8339993   1.8226314  -1.3374878
H    0.8421198   1.0799084  -1.9409345
H    0.4455902   2.5372597  -1.8417654
O    3.3508014  -0.1070354   3.2456538
H    3.2905281   0.8467500   3.1955372
H    2.9026673  -0.3332894   4.0604152
O    3.0283402   1.7249886   0.4078731
H    3.8317591   1.4072929  -0.0037563
H    2.4372509   1.9010654  -0.3238794
O    0.9749945  -0.6746584  -2.4676064
H    0.9079879  -0.9347016  -3.3861590
H    0.2286099  -1.0975700  -2.0434518
O    1.4001341  -0.2327734   5.3478197
H    1.5523080   0.1727833   6.2011766
H    0.9521059  -1.0541455   5.5489909
O    2.8607272   2.5594591   2.8996684
H    3.0006978   2.5592235   1.9529586
H    3.3357903   3.3291685   3.2122603
O    3.1084849  -1.5807291  -0.7983963
H    2.5338215  -1.3101144  -1.5142043
H    3.8710746  -1.0073780  -0.8730739
O   -0.9580796  -1.5845982  -0.7932267
H   -1.8402738  -1.9188041  -0.9541338
H   -1.0725009  -0.9245550  -0.1097781
O    5.2189528   0.2087123  -0.4458638
H    5.5949784  -0.0761871   0.3867756
H    5.9765777   0.4043583  -0.9968433
O    5.9076960  -0.5332105   2.0902979
H    6.3992424  -1.3176435   2.3329873
H    5.1443414  -0.5402703   2.6674385
O    0.1869863   1.6512383   3.3143075
H    0.3435794   1.0374106   4.0316257
H    1.0047570   2.1420775   3.2356995
O    1.8663654  -1.0542217   1.3368476
H    1.1076202  -0.4685320   1.1539298
H    2.3608467  -1.2591039   0.5209449
H    2.4508612  -0.6744119   2.0197055
40
   Energy =     -780.7222646160  kJ/mol
O    5.2825772  -1.6824470   2.8228082
H    5.7753020  -2.4871093   2.9827835
H    4.7746656  -1.8652055   2.0325700
O    2.9753677   4.3659391  -0.0987229
H    2.3845176   5.0641326  -0.3802780
H    3.0815945   3.8144730  -0.8736114
O    0.6497920   1.0181631   0.9914365
H    0.9103785   0.7475723   0.1112510
H    0.7858465   0.2401123   1.5317859
O    3.4828911  -1.5771413   0.7941521
H    3.3176138  -2.0146530  -0.0407839
H    2.6460762  -1.6187221   1.2566055
O    6.1990371   0.9123843   2.3165619
H    7.1106752   1.1690488   2.4540047
H    6.1719630  -0.0139525   2.5553469
O    2.6621462  -2.3698921  -1.8507328
H    3.2928142  -2.5367130  -2.5509327
H    1.9508468  -2.9884039  -2.0161037
O    3.2690047  -0.5738895   4.3919319
H    3.2688695  -0.7322896   5.3357331
H    4.0272007  -1.0592702   4.0672849
O    1.4468664   0.3471118  -1.5528273
H    2.0404044   1.0208223  -1.8840042
H    1.8830825  -0.4793656  -1.7589872
O    3.4648932   2.3522968  -1.9370315
H    4.0099680   1.8942662  -1.2975375
H    4.0427962   2.4951720  -2.6863419
O    3.8818525   2.0981903   3.4927167
H    4.7201468   1.8757190   3.0882165
H    3.5969416   1.2882380   3.9153921
O    4.2556968   1.1229267   0.2709377
H    5.0681978   1.1327670   0.7765033
H    3.9110709   0.2378167   0.3878330
O    1.3460272  -1.2910734   2.5290797
H    1.8334869  -1.0870643   3.3269610
H    0.6495704  -1.8806440   2.8175337
O    2.0891964   2.9082868   1.8401854
H    2.8064113   2.5845269   2.4172191
H    2.4395974   3.4553662   1.1120996
H    1.5472782   2.1712279   1.5006940
40
   Energy =     -780.7182581597  kJ/mol
O    1.4622204   1.0969477   3.1913282
H    0.7300669   1.7042811   3.0866924
H    2.0380161   1.5224134   3.8263791
O   -3.3623917   2.1991455  -1.5542249
H   -3.4265145   1.8509317  -2.4433181
H   -4.2607225   2.4350426  -1.3235615
O    5.4981463   1.3051903   3.2504625
H    5.5869325   1.7651466   2.4159516
H    6.3880422   1.0280357   3.4675381
O    1.1021760   4.7651659   1.2549994
H    1.8378407   4.7494255   1.8668824
H    0.4657401   4.1562856   1.6292525
O   -0.6384030   2.7701640   2.3584437
H   -1.0645320   2.2716625   1.6614777
H   -1.3568654   3.0579695   2.9213212
O    3.4834304   2.4621698   4.6357962
H    4.2748961   2.0115403   4.3419147
H    3.5413816   2.4505829   5.5909708
O    4.5886400   2.7663943   1.0881007
H    4.2674890   3.5187206   1.5848085
H    4.7458247   3.1090340   0.2084745
O    1.1430123   1.4684296  -0.9324975
H    0.2351092   1.3881109  -0.6407577
H    1.2378049   2.3904432  -1.1707336
O   -1.4632262   1.2323496   0.2036589
H   -2.1600324   1.5359649  -0.3778308
H   -1.6907640   0.3229929   0.3963975
O    1.7078471   4.1540281  -1.2742319
H    1.2566312   4.7561037  -1.8656374
H    1.4927531   4.4723996  -0.3977472
O    4.5159600   4.0777042  -1.2554280
H    4.9262030   3.8985625  -2.1012768
H    3.5817589   4.1460159  -1.4515229
O    3.4554579   4.5629221   2.8660696
H    3.4590659   4.0134481   3.6495979
H    3.8714122   5.3789707   3.1433746
O    2.7283671   1.0137636   0.9910634
H    3.4515112   1.6687408   1.0069705
H    2.2465519   0.9969491   1.8394484
H    2.1227923   1.1723726   0.2425262
40
   Energy =     -780.6672812659  kJ/mol
O   -0.4923556  -1.5204403  -3.8631715
H   -0.3080395  -1.9997883  -3.0556417
H   -0.7442929  -2.1968556  -4.4915354
O   -3.1283698  -2.9129334   0.2877039
H   -4.0045364  -3.1316068   0.6045088
H   -2.5471107  -3.1412308   1.0128725
O   -0.5813207  -0.1629310   1.7170928
H   -0.7346050  -0.9877545   2.1775507
H    0.3437931  -0.1922442   1.4738716
O    1.5441280   0.2562373  -1.1655837
H    0.9882987   1.0062958  -0.9550671
H    1.7725442   0.3779569  -2.0869206
O    1.2730702   0.5790664  -3.9847602
H    1.9167768   0.5951542  -4.6927392
H    0.7647572  -0.2166467  -4.1406763
O    2.1985968  -0.8026982   1.1771526
H    2.9098061  -0.4690938   1.7237243
H    2.3303974  -0.3810788   0.3282022
O   -0.6622709   2.4513613  -3.3012449
H    0.0500933   1.9812654  -3.7341401
H   -0.9593139   3.0880606  -3.9510377
O   -1.1134825  -2.9553191   2.2580673
H   -0.2966914  -3.2761950   1.8763053
H   -1.1735769  -3.3989889   3.1038788
O    1.2410249  -3.3618365   0.8629865
H    1.7909838  -2.6000779   1.0449761
H    1.8462896  -4.1030316   0.8746396
O   -2.2745312   0.2334045  -2.5029565
H   -1.8016054  -0.4022092  -3.0397876
H   -1.8554342   1.0713288  -2.6981277
O   -0.1011623  -1.9897921  -1.2906911
H    0.2809428  -2.6857918  -0.7564333
H    0.4802126  -1.2408396  -1.1605965
O   -0.2675794   2.2064931  -0.5947913
H   -0.4280450   2.6516722  -1.4266072
H   -0.1738502   2.9145818   0.0421361
O   -2.5041255  -0.4204439  -0.0407588
H   -1.7283725  -0.2470044   0.5252020
H   -2.3205914  -0.1957415  -0.9724292
H   -2.8085046  -1.3432971   0.0480154
40
   Energy =     -780.6389392383  kJ/mol
O    0.8388824   1.7681911   2.2152808
H    0.0275279   1.4907320   2.6402179
H    1.1942621   0.9672550   1.8304980
O    3.9953442   1.8759033   0.2755372
H    3.9254355   2.3580001   1.0992767
H    4.9353552   1.8343385   0.1008860
O   -1.9327245   3.0585626  -0.7642038
H   -2.2745267   2.2372841  -0.4113241
H   -1.7967719   2.8817017  -1.6948425
O    0.0111264   0.3186338  -0.9182531
H    0.1160750   0.0947265  -1.8427544
H    0.8005612  -0.0217777  -0.4978200
O    3.2124349   3.1420842   2.5238904
H    2.3977281   2.7309565   2.8121231
H    3.6422145   3.4166525   3.3336762
O   -2.3703773   0.4843680   0.3133457
H   -3.0357934  -0.1654574   0.0879581
H   -1.5763272   0.1758765  -0.1227377
O    0.0657883   0.2031838  -3.7676204
H    0.7836137   0.7787648  -4.0308399
H    0.1392701  -0.5533232  -4.3491260
O    2.2175796  -0.1607988   0.7542569
H    2.5722459  -0.9731368   1.1150476
H    2.9884993   0.3707435   0.5567806
O    2.2635261   3.4926521  -1.3014714
H    2.0429799   3.1025621  -2.1470720
H    2.9422396   2.9209479  -0.9432068
O   -1.4255950   2.5606140  -3.5401582
H   -1.3098920   1.6304018  -3.7329516
H   -2.1490395   2.8342766  -4.1037077
O    1.3527654   2.6738286  -3.8742601
H    0.4559643   3.0075243  -3.8899503
H    1.8100933   3.1833362  -4.5429188
O   -1.5005586   0.6815284   2.9786347
H   -1.9923741   0.6072487   2.1610460
H   -2.1395813   1.0022494   3.6147474
O    0.3199664   3.4595443   0.3505461
H    1.0504174   3.4861409  -0.2959209
H   -0.5350376   3.2883425  -0.0874536
H    0.4939860   2.8076419   1.0554759
40
   Energy =     -780.5847377837  kJ/mol
O    3.9151042   1.6035080   2.4711151
H    4.7769768   1.2145967   2.3235522
H    4.0940494   2.5300260   2.6304708
O    2.6707899  -2.2962751   2.5494116
H    2.1982630  -3.0277849   2.9462275
H    2.4082866  -1.5334988   3.0643054
O   -0.8324494  -1.7989503   0.6986434
H   -1.3374587  -1.0296325   0.4360275
H   -0.9631748  -1.8602926   1.6446874
O   -2.6752072   0.4509184   3.0610073
H   -2.4872908  -0.4473438   3.3324176
H   -3.4127086   0.7179332   3.6093193
O    1.9324380   0.0132443   3.9048488
H    1.2413962   0.5678103   3.5432286
H    2.7250100   0.5459262   3.8421511
O   -0.0478374   1.6647357   3.1139512
H   -0.9402513   1.3438323   3.2422854
H   -0.0486796   2.0286531   2.2288440
O   -0.1526124   2.3210646   0.3517303
H   -0.9511791   1.8360285   0.1446496
H   -0.2772679   3.1756957  -0.0604807
O   -1.4585922  -1.9572530   3.4737628
H   -1.7229417  -2.8730949   3.5586399
H   -0.7806467  -1.8405577   4.1390623
O    0.9782206  -3.9519165   4.0530653
H    1.2576169  -4.8139875   4.3606731
H    0.9663341  -3.4083826   4.8406444
O    2.2816206   0.9138143   0.1256716
H    1.4812557   1.4384575   0.1297815
H    2.7705613   1.2160504   0.8908132
O    0.4960688  -1.6242349   5.4677116
H    1.1165092  -0.9522033   5.1861473
H    0.2766125  -1.3860109   6.3682334
O   -2.3229857   0.5867243   0.3389342
H   -3.0876097   0.5705830  -0.2363404
H   -2.6883712   0.6210072   1.2227721
O    1.6781868  -1.5646449   0.3608037
H    0.7102524  -1.6736355   0.4191952
H    1.9220623  -0.6297784   0.2239273
H    2.1247389  -1.9363969   1.1447535
40
   Energy =     -780.1397694063  kJ/mol
O   -1.6072497   1.0792552   2.6327101
H   -1.9676633   0.2606806   2.2922853
H   -0.8945607   0.8059136   3.2099535
O    2.7222594   0.6906617   2.5989573
H    3.5526844   0.7699071   3.0679623
H    2.0778847   0.5048993   3.2816906
O   -1.5273837   1.5149842  -1.5179376
H   -0.7876991   1.3970306  -2.1135925
H   -1.8705819   0.6317767  -1.3837333
O    1.2293601  -0.9779504   0.8178983
H    0.9022909  -1.6120825   1.4556705
H    1.9799078  -0.5695316   1.2488548
O    0.5193282  -0.0693029   4.1467765
H    0.3301681  -0.9804934   3.9236136
H    0.4437382  -0.0351105   5.1001748
O   -2.4197824  -1.4398094   1.6462225
H   -3.3268088  -1.6955452   1.8128163
H   -2.3431722  -1.4350545   0.6923045
O    0.4014243  -1.6005188  -1.7417417
H    0.6435679  -0.8641693  -2.3029967
H    0.8722134  -1.4434827  -0.9234822
O   -0.1613544  -2.4049049   2.8609288
H   -1.0359956  -2.2881116   2.4905057
H   -0.1221448  -3.3317573   3.0960001
O    1.8445090   2.6338671   0.7792648
H    2.2756493   2.3989803  -0.0421958
H    2.1987153   2.0182907   1.4207122
O    0.7752681   0.9497146  -3.0876517
H    0.7404827   1.0430396  -4.0394561
H    1.5424793   1.4577105  -2.8246341
O    2.9595036   2.3826765  -1.9189274
H    3.0766679   3.3044597  -2.1479242
H    3.8236052   1.9918739  -2.0471960
O   -2.1134849  -1.2045674  -1.0563627
H   -1.2384544  -1.4773654  -1.3315972
H   -2.7069060  -1.6801660  -1.6373176
O   -0.7146878   2.4524460   0.6931344
H   -1.0274425   2.0949161  -0.1592402
H   -1.0603603   1.9332908   1.4435836
H    0.2592394   2.5072175   0.7186594
40
   Energy =     -778.5482068396  kJ/mol
O   -0.4867049   2.1226402  -1.6196567
H   -0.8626629   2.9637201  -1.3606364
H    0.3877950   2.1208215  -1.2309436
O    2.0697773   1.6073189  -0.6403335
H    2.8754774   2.0795798  -0.8493029
H    2.2012746   0.7338329  -1.0085480
O   -2.6060223  -0.4466316   3.6380491
H   -3.1801077  -1.0149021   4.1512214
H   -2.5369306   0.3552239   4.1558380
O    0.1960100   1.3007878   1.4011413
H    0.3070538   0.5595243   1.9961615
H    1.0561827   1.4155475   0.9976759
O    1.7534872  -0.9293164  -1.6484132
H    1.2603858  -0.7066251  -2.4377870
H    2.4318487  -1.5325138  -1.9514477
O   -3.3867257   0.8459003   1.2476275
H   -3.3079796   0.2438414   1.9873406
H   -2.9847341   1.6580142   1.5554020
O   -1.8181778   2.9814155   2.0511182
H   -1.8538726   3.7337214   1.4606836
H   -0.9911457   2.5490601   1.8391322
O   -0.3751529  -1.8032742   0.0454233
H    0.4593077  -1.6550048  -0.3990348
H   -0.1722121  -1.7058492   0.9755709
O    0.2419020   0.2160861  -3.6033857
H   -0.1846156   1.0005481  -3.2590698
H   -0.3817969  -0.1375042  -4.2372822
O   -0.0749945  -1.1252907   2.7746122
H    0.4529263  -1.5633373   3.4418948
H   -0.9324448  -1.0109321   3.1839439
O   -2.1548369   2.0167054   4.6435348
H   -2.6159011   2.5116871   5.3204870
H   -2.1047827   2.6167387   3.8996895
O   -1.6867678   4.5291897  -0.5080221
H   -2.5622204   4.7043962  -0.8526040
H   -1.2187407   5.3577530  -0.6094363
O   -1.8682051   0.1295394  -0.6339667
H   -1.3022344  -0.6202462  -0.3699887
H   -2.4695394   0.3913855   0.0885423
H   -1.3339500   0.8856977  -0.9421578
40
   Energy =     -778.5123116620  kJ/mol
O    1.9556854   5.0198059   0.8297123
H    1.6674955   4.2660640   0.3152504
H    2.8917697   4.8740634   0.9651985
O    0.5737809   2.9432710  -0.4162703
H   -0.3059129   3.3171977  -0.3696996
H    0.6587860   2.6417990  -1.3205601
O    2.4595999   3.6482805   4.8335516
H    1.9230930   3.0492960   5.3524245
H    3.0595976   3.0780996   4.3531894
O    1.3800569   1.9008564   2.0566422
H    0.6551383   1.4815870   2.5198457
H    1.0571653   2.0203078   1.1637125
O   -1.6825286   4.3263440   0.2931689
H   -2.5397150   4.3548724  -0.1314119
H   -1.3575721   5.2248115   0.2383004
O    3.0607727   0.1007347   5.2767340
H    3.7918102  -0.1967897   5.8179500
H    3.4729731   0.5874622   4.5632647
O    3.8242412   1.7037440   3.0022554
H    4.4530567   1.1448034   2.5461548
H    3.0086120   1.5958588   2.5134191
O   -1.3894757   3.8741653   3.0973425
H   -1.6666714   3.9207003   2.1825484
H   -1.3305631   2.9371630   3.2828342
O   -0.2679803   6.6373904   0.4040167
H   -0.3498716   7.5030982   0.0043980
H    0.6680924   6.4423528   0.3642752
O   -0.7173019   1.2148214   3.7854320
H   -0.2790343   1.2416235   4.6357580
H   -1.2921834   0.4513885   3.8357577
O    0.9249901   1.5822980   5.9770020
H    0.6382327   1.5929889   6.8899682
H    1.6268644   0.9321640   5.9535596
O    4.4685000   4.1485567   1.5350905
H    4.3968631   3.4268028   2.1594228
H    5.2296078   4.6473822   1.8312986
O    0.9340850   4.8956976   3.1916346
H    0.0360469   4.5144675   3.1722221
H    1.5114672   4.4114591   3.8115770
H    1.3238693   4.9304565   2.2977411
40
   Energy =     -778.2673595549  kJ/mol
O    3.8954650  -0.4042210  -0.9028788
H    3.3722018  -0.7363810  -1.6320679
H    3.5087940  -0.8084327  -0.1263805
O    2.6295224  -1.0872031  -3.3362105
H    2.9834354  -1.7868653  -3.8849086
H    2.8168696  -0.2838169  -3.8213115
O    3.4404119  -2.6043239   3.5666938
H    3.6040208  -2.2433398   4.4377701
H    4.1006628  -3.2892710   3.4629276
O    0.6630821  -0.4448807  -1.5148653
H    1.0471424  -0.9553388  -2.2274533
H    0.3019404  -1.0999899  -0.9179903
O    3.2947173   1.4866623  -4.1200182
H    3.4224964   1.8074044  -5.0125697
H    4.1719731   1.4855587  -3.7375626
O    2.5317363  -0.9611886   1.4818940
H    1.6401685  -1.2886389   1.3647006
H    2.8987209  -1.5077502   2.1764758
O    1.9386662   1.7656167   1.8311695
H    0.9993272   1.8051566   1.6524795
H    2.1192724   0.8347965   1.9608095
O    1.8615283   3.0473941  -2.1946739
H    0.9569927   2.7467730  -2.1092716
H    2.1846778   2.6144805  -2.9846179
O    5.5865752   1.0071543  -2.6925475
H    6.3791865   1.4952339  -2.4702932
H    5.4322310   0.4425658  -1.9354022
O   -0.6367354   1.8493726  -1.6141022
H   -1.4039077   1.9566328  -2.1760569
H   -0.3443856   0.9525757  -1.7757752
O   -0.7859098   1.4295525   1.1192608
H   -1.4642056   1.9041125   1.5994263
H   -0.8872994   1.7182519   0.2124950
O   -0.2351902  -1.3165023   0.9550186
H   -0.8468445  -1.9355508   1.3531508
H   -0.6056110  -0.4554604   1.1480121
O    3.2360308   2.0217113  -0.3292664
H    2.7549504   2.0071120   0.5195764
H    3.5299584   1.1272393  -0.5856100
H    2.7006950   2.4342637  -1.0331143
40
   Energy =     -772.9403961272  kJ/mol
O    2.6188687  -0.4352397  -0.0224458
H    2.6916706  -0.4792011   0.9307690
H    3.5155246  -0.2932659  -0.3252707
O   -0.5463172  -0.4720572   1.9908777
H   -1.3091833  -0.8307873   2.4438669
H   -0.4992184  -0.9656984   1.1723721
O    3.9580495   1.9390725  -2.9888715
H    3.6504007   2.7766665  -2.6429816
H    4.2794605   2.1453511  -3.8663653
O    2.6302443   2.1487776   2.1356779
H    2.4721452   1.3519069   2.6414970
H    2.0887833   2.8138862   2.5602974
O    2.1053800  -0.5284502   2.7253069
H    1.1577044  -0.6524444   2.6764435
H    2.3982903  -1.1701424   3.3720573
O    5.0629733   0.5133274  -0.9358386
H    4.8373525   0.9339618  -1.7653043
H    5.8440970  -0.0030850  -1.1333613
O    2.9100686   3.6650982  -1.0619342
H    2.5195387   4.4989535  -0.8011221
H    3.6142402   3.5218326  -0.4298989
O   -0.5577730   2.1906222   0.9469447
H   -0.2374511   2.8232631   1.5896038
H   -0.6755624   1.3817417   1.4446286
O    0.1025689  -1.5555008  -0.4085917
H   -0.1490984  -2.3483235  -0.8818222
H    1.0526286  -1.5055812  -0.5122536
O    0.7220647   4.2422802   2.4609395
H    1.0178540   4.9027642   1.8347440
H    0.3327277   4.7462448   3.1752837
O    1.7786918   5.9630292   0.3817460
H    1.1563262   6.5362485  -0.0653917
H    2.4854895   6.5458116   0.6586088
O    4.7890938   2.9442010   0.6255664
H    5.1557898   2.1592934   0.2189888
H    4.2364645   2.6122045   1.3328361
O    1.3112492   1.6889223  -0.7029127
H    1.8073982   0.8930208  -0.4335382
H    0.5973485   1.8928506  -0.0697108
H    1.9058605   2.4529498  -0.8249164
40
   Energy =     -772.3434626168  kJ/mol
O    2.3098674  -0.9154409  -0.2094705
H    3.0932832  -0.3672663  -0.1692766
H    2.6103773  -1.7350356  -0.6016561
O   -1.9676649   1.4112955   0.5805252
H   -2.8453976   1.3780104   0.2006190
H   -1.4164407   0.9451957  -0.0477694
O    4.5480335   0.7593490   0.2305008
H    5.3735483   0.7109332  -0.2511967
H    4.5602497   1.6236298   0.6412569
O    0.2608925   2.5580830   4.4017781
H   -0.3013435   1.8838060   4.0208679
H    1.1328304   2.1638870   4.4153843
O   -1.2353754   0.4349329   3.0343745
H   -1.7043557   0.7259703   2.2525779
H   -1.8781060  -0.0797968   3.5220240
O    1.2563746  -0.0817389   2.1616791
H    0.3453340  -0.2089070   2.4256573
H    1.4189290  -0.7728104   1.5199256
O    3.7498718   3.0085338   1.9097396
H    3.6247207   3.9430530   2.0736370
H    3.6756382   2.6015362   2.7726959
O   -0.2630277   3.6782994   0.7415398
H   -1.0550432   3.1416335   0.7650447
H   -0.2973927   4.1922067   1.5481187
O   -0.1750325   0.1905844  -1.1286637
H    0.6946835  -0.1475501  -0.9162719
H   -0.0834225   0.5515586  -2.0102285
O    0.1970266   4.9208196   3.1442082
H   -0.3391414   5.5666276   3.6038898
H    0.1896756   4.1527942   3.7151146
O    2.9492687   5.4381963   2.7412020
H    3.1322413   6.3203327   2.4183897
H    2.0020906   5.4241431   2.8772437
O    2.8394690   1.3080077   3.9930007
H    3.3482156   0.9357834   4.7130544
H    2.5136908   0.5479141   3.5113602
O    1.6748092   2.0885188   0.8176857
H    0.9260574   2.7142540   0.8142358
H    2.4776631   2.4984169   1.1913096
H    1.4459952   1.2644585   1.2875308
