61
   Energy =    -1143.976815      kJ/mol
O   -3.8513557  -1.6197740   0.7807905
H   -3.5274721  -0.7755405   0.4673889
H   -4.7816683  -1.6177986   0.5563674
O   -1.5880478  -5.2017280   2.5901712
H   -2.1425280  -5.9811576   2.5602969
H   -1.7255815  -4.7772352   1.7435652
O   -1.7378954  -3.5317260   0.3011672
H   -2.4773863  -2.9250946   0.2695020
H   -1.3599817  -3.4949055  -0.5772842
O    0.5039735  -3.7245326   4.2493145
H    0.4567914  -3.2072880   3.4455215
H   -0.2249644  -4.3408177   4.1808061
O    2.6427168  -2.3668627   0.1831166
H    1.8293663  -2.2842132   0.6805915
H    2.5395624  -3.1796431  -0.3114523
O   -2.4659218   0.7697976  -0.0733827
H   -1.7380705   0.4255768  -0.5906793
H   -2.7313631   1.5659306  -0.5333441
O    3.8630781  -2.3133681   2.8415994
H    3.7209898  -3.1856047   3.2088397
H    3.5807578  -2.3881840   1.9302548
O   -0.2250521  -3.2902939  -2.1690241
H   -0.4757188  -3.4945766  -3.0697383
H    0.5106164  -3.8745753  -1.9866556
O   -2.9580443  -2.4534085   3.4650396
H   -3.3077721  -2.1964271   2.6121021
H   -2.6130084  -3.3352640   3.3267197
O    2.5961290   0.3767660  -0.7134596
H    3.3258857   0.6919548  -1.2463407
H    2.8240247  -0.5295035  -0.5070848
O    1.2764339  -5.7112820   1.4267250
H    1.8880955  -5.5641818   2.1478928
H    0.4107972  -5.6157993   1.8234710
O   -0.7501433   0.6636247   2.2970724
H   -1.2485702   0.5481854   3.1058342
H   -1.4154715   0.8022078   1.6232888
O    0.2782125  -2.0598351   1.8524637
H   -0.4013898  -2.4872066   1.3315554
H   -0.0513915  -1.1727469   1.9948962
O    2.0125179   1.1653825   2.0349177
H    2.2415405   0.9767297   1.1250771
H    1.0566462   1.1234773   2.0550313
O    1.9809061  -4.8915205  -1.2119855
H    1.7536911  -5.2974880  -0.3756751
H    2.5755702  -5.5156288  -1.6275751
O    0.8770600  -0.9996943   5.2725921
H    0.0069416  -0.6093592   5.1926935
H    0.7326090  -1.9363593   5.1397615
O    3.0905830  -4.9721513   3.8070415
H    3.4853813  -5.4833115   4.5132290
H    2.2844235  -4.6224874   4.1861106
O   -0.2425546  -0.4757913  -1.3064859
H    0.6583077  -0.1728168  -1.1946615
H   -0.1554930  -1.3642409  -1.6513464
O   -1.8973616  -0.1635885   4.8260391
H   -2.5083337   0.1919583   5.4711366
H   -2.3350910  -0.9437132   4.4859658
O    2.7580504  -0.3478272   3.8247303
H    2.4756099   0.2588007   3.1145080
H    2.0095346  -0.5914261   4.4014185
H    3.1975280  -1.1394494   3.4608908
61
   Energy =    -1143.941848      kJ/mol
O    0.1441762  -0.4465822  -4.4534693
H    0.4838463  -0.6024925  -5.3344730
H   -0.4468455  -1.1815281  -4.2909909
O   -3.2333242  -0.6061658   3.7977686
H   -3.5918552  -0.3960828   4.6598429
H   -2.5706684  -1.2747279   3.9702889
O   -4.8161640  -0.4467655   1.3193453
H   -4.3837565  -0.5541537   2.1663062
H   -4.8427078  -1.3293271   0.9502494
O   -1.8531245  -2.8313232   0.9723545
H   -1.5790240  -2.7631420   1.8867239
H   -1.7783266  -1.9397692   0.6326665
O    0.0801515  -3.4771298  -1.1684332
H   -0.4688225  -3.4355040  -0.3856522
H    0.4824643  -4.3447396  -1.1330933
O   -1.0534038  -2.5038903   3.7966565
H   -0.8756438  -3.2258646   4.3991561
H   -0.1904078  -2.1441351   3.5925353
O   -4.4243477  -2.3193764  -2.6625801
H   -4.5907877  -2.7036740  -1.8020778
H   -5.0876123  -2.7094774  -3.2315728
O    1.2537593   1.5839620   2.4755424
H    0.2969355   1.5755501   2.4919357
H    1.4969065   2.3088328   3.0511230
O    1.2874153   1.8337972  -0.4472008
H    1.3516689   1.7450181   0.5035048
H    1.3251015   0.9354194  -0.7748412
O   -1.4319951   1.7577070  -3.4151198
H   -2.2413601   1.3047588  -3.1792860
H   -0.8934910   1.0849777  -3.8314129
O   -4.6070778  -3.2055681   0.0915141
H   -3.7072067  -3.2560179   0.4132875
H   -5.0375245  -3.9758915   0.4618773
O   -1.5617018  -2.4664249  -3.4154341
H   -2.4897633  -2.4754172  -3.1820412
H   -1.1263268  -2.9030474  -2.6835457
O   -1.5644942   1.1402046   2.1397533
H   -2.1276910   0.6412030   2.7310722
H   -1.5669682   0.6375299   1.3254049
O    1.3678668  -1.3681612   2.7872431
H    1.4251956  -0.4159340   2.7109017
H    2.2777666  -1.6592012   2.8440701
O   -5.1287139   1.8967413  -0.2481024
H   -6.0073491   2.2712275  -0.1880066
H   -5.1439266   1.1522485   0.3530217
O   -3.6689833   0.4386147  -2.2986360
H   -4.2864269   0.8922714  -1.7252161
H   -4.0701374  -0.4162107  -2.4542002
O    1.0443124  -0.7345183  -1.6484963
H    0.9124739  -0.6428779  -2.5919325
H    0.9374704  -1.6707505  -1.4814474
O   -1.5585268  -0.2383245  -0.3793685
H   -2.2393997  -0.0399905  -1.0219625
H   -0.7660746  -0.3640254  -0.9009718
O   -2.5201440   3.1556873   0.2200228
H   -3.4029126   2.8620649  -0.0043803
H   -2.2682371   2.6100918   0.9648180
O   -0.6796753   2.9595034  -1.4127427
H   -0.9629101   2.4930582  -2.2216880
H   -1.4138586   3.0412702  -0.7751889
H    0.0954950   2.5272172  -1.0072489
61
   Energy =    -1143.752448      kJ/mol
O   -4.0164330   1.2929554   0.9289436
H   -4.5739994   1.4449044   1.6917558
H   -3.1832099   1.7057880   1.1551289
O    2.1649605  -0.4116462  -4.9016321
H    2.3391361  -1.1020733  -4.2622383
H    2.7339552  -0.6215509  -5.6419268
O    1.3591404   2.3604198  -4.2456632
H    1.7128212   1.4978593  -4.4618818
H    1.8047509   2.6057910  -3.4350612
O    1.5904782   0.2239001  -1.2466436
H    1.9000977  -0.5716028  -1.6792659
H    0.7407006   0.4006375  -1.6497481
O    0.1073112  -0.3705269   1.2293426
H    0.7446749  -0.2787535   0.5213904
H    0.5947493  -0.7907840   1.9376076
O    2.2005944  -2.2857926  -2.6928779
H    2.7807955  -3.0098664  -2.4584957
H    1.3296495  -2.5813856  -2.4284331
O    0.2046604   4.2488118  -0.3479695
H    0.3966126   5.1011670   0.0425380
H    1.0489843   3.9398657  -0.6758730
O   -2.2297058  -3.1097368  -4.2158149
H   -1.7504913  -2.3781992  -4.6044760
H   -2.4329483  -3.6827255  -4.9548871
O   -3.9453749  -1.4544269  -2.5544611
H   -3.4435028  -1.4032019  -1.7412258
H   -3.4512416  -2.0633285  -3.1030251
O   -4.3651015   2.4333217  -1.7266289
H   -4.3292364   2.1074848  -0.8275209
H   -3.5613685   2.9425847  -1.8291752
O    2.5377504   2.9628030  -1.5096804
H    2.4013114   2.0371166  -1.3088315
H    3.4727665   3.1045303  -1.3630192
O   -1.3399133   2.2090141   1.1396620
H   -0.7420465   1.4699548   1.2501058
H   -0.8107325   2.8839127   0.7150082
O   -0.7609701  -0.6764474  -4.7195093
H    0.1749643  -0.6164608  -4.9099818
H   -0.8571888  -0.2675568  -3.8596246
O   -0.4988534  -2.7970298  -1.8025949
H   -1.0529120  -3.0286124  -2.5477391
H   -1.0660795  -2.2752877  -1.2352405
O   -1.0192151   3.6792817  -5.0560749
H   -0.1580504   3.2919617  -4.9004157
H   -0.8568228   4.3776560  -5.6899151
O   -1.8372537   3.5761485  -2.2693998
H   -1.5521869   3.7792222  -3.1601014
H   -1.1545638   3.9450921  -1.7093404
O   -2.3836697  -0.9515853  -0.1324699
H   -3.0367390  -0.3726567   0.2602049
H   -1.6155300  -0.8637151   0.4315261
O   -1.1643837   0.7253901  -2.2246821
H   -1.6464958   0.3353618  -1.4957808
H   -1.3970315   1.6532593  -2.1966645
O   -2.7886426   1.3571471  -5.3143652
H   -2.3118851   2.1863511  -5.2831517
H   -2.1058159   0.6870791  -5.2897143
O   -4.3872052   0.7683206  -3.5336324
H   -4.3971801   1.4352134  -2.8213543
H   -3.7561197   1.0106255  -4.2373406
H   -4.2014304  -0.1228792  -3.1822974
61
   Energy =    -1143.203697      kJ/mol
O   -3.4779772  -0.3135924   2.9577021
H   -3.2637448  -1.1301891   2.5070076
H   -4.1972937  -0.5455053   3.5447723
O   -0.2205721  -3.1546393   3.3925106
H   -1.0360716  -3.0532749   2.9020647
H   -0.4519441  -3.7222107   4.1274806
O   -2.3129050  -2.5596284   1.4956614
H   -1.6582958  -2.0375159   1.0322644
H   -2.8597899  -2.9285104   0.8023402
O    2.1623396  -1.9371823   2.2433758
H    2.6397250  -2.6108241   1.7594737
H    1.5138255  -2.4224759   2.7530528
O    0.0637174  -2.5357841  -2.0767303
H   -0.0254132  -2.0709784  -1.2449475
H   -0.3670060  -3.3773843  -1.9282792
O   -3.3922977   1.4166981   0.6081730
H   -4.0857681   2.0749413   0.5673560
H   -3.5632147   0.9385673   1.4193632
O    2.9076447  -1.9946226  -1.5852693
H    2.0267140  -2.2563694  -1.8522914
H    3.1665397  -2.6502286  -0.9379630
O   -3.7881218  -3.4385012  -0.9381350
H   -3.6608362  -2.5385118  -1.2375823
H   -4.7059620  -3.6279431  -1.1318678
O   -0.6118283  -0.0068474   3.8472554
H   -0.3297851  -0.9213423   3.8458456
H   -1.5463135  -0.0439916   3.6442553
O   -0.9379341  -0.2351557  -3.5234614
H   -0.5755246  -1.0757997  -3.2444843
H   -0.9911751  -0.3016591  -4.4766634
O    0.6462898  -4.8422287   0.8659580
H   -0.0696284  -4.9254415   0.2363644
H    0.2545776  -4.3962922   1.6166599
O   -0.5423927   1.7909047   0.4174202
H   -1.4884014   1.8088339   0.5609377
H   -0.1691553   2.1055497   1.2405506
O   -0.0174689  -1.0851828   0.4094415
H    0.7201698  -1.2805869   0.9869859
H   -0.1324922  -0.1377326   0.4798612
O    0.8847123   1.4679234  -2.0019221
H    0.3325978   1.6880746  -1.2518858
H    0.3156383   0.9559556  -2.5762870
O   -1.3681348  -4.9784642  -1.2760027
H   -2.2537596  -4.6180140  -1.2360562
H   -1.4640425  -5.7962330  -1.7637599
O    2.8748447   0.6930293   1.4347548
H    2.2975644   1.2874195   1.9136066
H    2.7265510  -0.1619363   1.8383563
O    3.3441137  -3.9869384   0.4857328
H    2.5099440  -4.4515105   0.5504235
H    4.0070845  -4.6700625   0.5840309
O   -3.0608232  -0.7288257  -1.4286678
H   -2.4419038  -0.4437410  -2.1006178
H   -3.1619050   0.0323963  -0.8575506
O    0.8820816   2.2358481   2.9120595
H    1.0241711   2.9201382   3.5658247
H    0.4087762   1.5497625   3.3822933
O    2.8680204   0.3941567  -1.0057693
H    2.0926104   0.8200987  -1.4174712
H    2.8788784   0.5349910  -0.0402469
H    2.9093935  -0.5555661  -1.2259976
61
   Energy =    -1143.033589      kJ/mol
O   -0.9730560   0.0862439  -1.3504014
H   -1.3066767   0.6074708  -0.6204213
H   -1.0541727  -0.8202009  -1.0543792
O   -2.8893052  -1.3608215   1.5682807
H   -2.4493024  -1.9004002   0.9116959
H   -3.7781644  -1.7128725   1.6111837
O   -0.9828951  -2.7385522  -0.1400812
H   -0.6914678  -3.3074884  -0.8522841
H   -0.1756006  -2.4721329   0.2994044
O   -0.6332508  -1.7574961   3.4766727
H   -1.4554891  -1.6101406   3.0097018
H    0.0215450  -1.8514982   2.7851111
O    3.1223146  -4.2626274   1.3084359
H    3.8436810  -3.9866645   0.7433464
H    2.6932378  -4.9667239   0.8226453
O    1.6945633   0.3052203  -2.3573174
H    0.7562854   0.3113036  -2.1690392
H    1.7824694   0.8280130  -3.1540680
O    2.8782885  -3.6245012   4.0574313
H    2.9800408  -3.9797712   3.1746624
H    1.9997981  -3.8942740   4.3245053
O    0.5351234  -4.4060474  -2.0671569
H    0.3149092  -4.8158616  -2.9034639
H    0.8262259  -5.1309889  -1.5143727
O   -1.9992261   1.4146317   1.1829402
H   -2.7367476   2.0209299   1.1172464
H   -2.3990648   0.5741736   1.4056744
O    5.0858214  -2.8557375  -0.3188787
H    5.8621654  -3.0474498  -0.8446045
H    4.4004818  -2.6730535  -0.9613641
O   -0.5504575  -5.2139537   1.8164924
H   -0.3737635  -4.9557902   2.7209161
H   -0.8381509  -4.4075384   1.3889670
O    2.4699273   0.5335411   0.4357801
H    2.2463312   0.5946541  -0.4927247
H    1.8906664   1.1637586   0.8637217
O    1.3388063  -1.9697495   1.4207319
H    1.9764111  -2.6737827   1.3039042
H    1.7595452  -1.1996436   1.0389375
O    4.6101590  -0.8026282   1.7179827
H    4.0103895  -0.2545431   1.2122847
H    4.8848196  -1.4851486   1.1059543
O    1.4099803  -6.2598818   0.0073349
H    1.5144828  -7.2100406   0.0534728
H    0.7385901  -6.0607131   0.6595759
O    1.4827169   0.2234232   4.1252202
H    0.7115503  -0.3415613   4.0811094
H    1.3047263   0.9214301   3.4951750
O    0.0973235  -4.3249422   4.6348522
H   -0.2537646  -3.4493096   4.4740544
H   -0.2829251  -4.5852602   5.4735994
O    2.6988670  -2.3860781  -1.7630779
H    2.3556929  -1.5461385  -2.0673544
H    2.0078575  -3.0156503  -1.9680071
O    0.6760620   2.1377488   2.0496220
H    0.7421457   3.0839439   2.1768975
H   -0.2351293   1.9932530   1.7952547
O    3.4615290  -1.2370815   3.8523330
H    3.2129179  -2.1760440   3.9457539
H    3.9273658  -1.0757803   3.0102144
H    2.6848067  -0.6537600   3.9451990
61
   Energy =    -1142.597227      kJ/mol
O    0.3230058   2.9284064  -1.3605828
H    0.9044956   3.2618729  -0.6775594
H    0.3865826   3.5729516  -2.0651186
O   -1.3817753  -1.7522666  -1.9013076
H   -1.5635155  -1.8962230  -2.8298001
H   -0.6718137  -1.1106022  -1.8927878
O    0.8051254   0.0626111  -1.4334070
H    1.7381822  -0.1482316  -1.4617211
H    0.7716722   1.0145598  -1.5257428
O   -2.2451706  -1.7073232   0.9891897
H   -1.3899356  -1.3034563   1.1351892
H   -2.3582118  -1.6922391   0.0390079
O    2.3480803  -2.2822573   2.1806404
H    2.6210575  -2.7525405   1.3931327
H    1.7070122  -1.6439689   1.8684372
O    2.0327669   3.5839996   0.8792240
H    2.5810930   4.3413732   1.0831232
H    2.6221859   2.8339325   0.9556168
O    0.1217215  -3.2185252   3.8338246
H    0.8999739  -3.0453582   3.3044971
H   -0.4657810  -3.6948056   3.2474382
O    3.5715602  -0.7862677  -1.1083921
H    3.4905123  -1.7269713  -0.9523176
H    4.3082790  -0.7064488  -1.7139709
O   -2.2015028   1.8873630  -0.2831542
H   -2.8257117   1.7660709  -0.9983483
H   -1.4272627   2.2628759  -0.7019545
O    3.7810999  -0.3146884   3.7299591
H    4.5362800  -0.6057876   4.2406602
H    3.4439376  -1.1132210   3.3243504
O    0.2271299  -3.8892906  -0.5436129
H   -0.3272944  -4.1801589   0.1801693
H   -0.3104057  -3.2547605  -1.0171932
O    0.2415755   2.2503171   2.7775226
H   -0.6687420   2.5341920   2.6963542
H    0.7290934   2.8421434   2.2048804
O    0.3096461  -0.3600487   1.4244017
H    0.4964218  -0.1540799   0.5086818
H    0.2930071   0.4905033   1.8627347
O    1.2005527   0.5403977   4.8013416
H    2.0773100   0.2682389   4.5310129
H    0.9597596   1.2259098   4.1784908
O    3.0366642  -3.5364082  -0.4014125
H    3.5035198  -4.3610268  -0.5352080
H    2.1156640  -3.7575605  -0.5381657
O   -2.5830970  -0.1945407   3.4790209
H   -2.6671043  -0.6787399   2.6578357
H   -2.6339150   0.7255963   3.2209188
O   -1.6344357  -4.4208613   1.8386894
H   -2.3777681  -5.0079218   1.9753211
H   -2.0314038  -3.5819216   1.6053491
O    3.4854562   1.1644906   1.0992819
H    3.6484292   0.7170666   1.9294041
H    3.5878453   0.4827577   0.4354988
O   -2.6265821   2.5464237   2.4589501
H   -2.6355675   2.4351179   1.5084862
H   -3.2805234   3.2246429   2.6269702
O   -0.6605197  -1.0689791   4.7422441
H    0.0797243  -0.4338545   4.7712454
H   -1.4184772  -0.7075555   4.2451938
H   -0.3759144  -1.9287843   4.3790354
61
   Energy =    -1142.378470      kJ/mol
O   -4.2992916   0.7522544  -1.0250945
H   -5.1003443   0.9270406  -1.5186688
H   -3.7117720   1.4703160  -1.2597421
O   -3.5325053  -3.6445675   1.0663124
H   -4.2643004  -4.1894027   0.7773803
H   -3.3731176  -3.0494251   0.3340198
O   -2.6604224  -1.6038179  -0.7606385
H   -2.0057299  -1.7045568  -1.4513487
H   -3.2079381  -0.8757160  -1.0538030
O   -2.6986806  -1.7957930   3.2109626
H   -2.0798902  -1.3778157   2.6124272
H   -3.1139519  -2.4803219   2.6867287
O    1.5980833  -1.4081571   0.8638967
H    0.7050816  -1.0764339   0.9553237
H    1.5053431  -2.2054621   0.3427871
O   -2.2109407   2.6996507  -1.4915163
H   -1.4349391   2.1703513  -1.6745874
H   -2.1262939   3.4571424  -2.0702153
O    1.4427980  -1.4545063   3.7927492
H    0.8686172  -2.1829686   4.0283556
H    1.5924435  -1.5614238   2.8535867
O   -0.3186555  -1.8939779  -2.4599560
H    0.1605776  -2.5878695  -2.0075166
H   -0.2494841  -2.1203425  -3.3872238
O   -4.6732015   0.4108587   1.8953146
H   -4.1627979  -0.3504710   2.1704811
H   -4.5497183   0.4521698   0.9472131
O    2.4901610   1.2077998  -0.0118557
H    2.4277848   0.2965936   0.2739132
H    3.4169733   1.3322053  -0.2153095
O   -0.6767919  -4.3903728   1.4301367
H   -1.6170605  -4.2668605   1.3017198
H   -0.5437033  -4.2580960   2.3685617
O   -1.5468013   2.5787661   1.3540465
H   -1.8681170   2.7847507   0.4764487
H   -2.2890841   2.7611060   1.9299107
O   -1.0616208  -0.3077288   1.3224831
H   -1.5426959  -0.6388276   0.5643330
H   -1.2179674   0.6363549   1.3118525
O    1.0883885   2.3026471   2.3076661
H    1.6146293   1.9963666   1.5693476
H    0.2457668   2.5382411   1.9199351
O    1.0340424  -3.8070135  -0.7611674
H    1.6413691  -4.5253967  -0.9370402
H    0.4687443  -4.1366715  -0.0628730
O   -1.9006190   0.6988941   4.6095376
H   -2.4724609   1.3897933   4.2756120
H   -2.2989782  -0.1134502   4.2976754
O   -0.5216405  -3.5302498   4.3577447
H   -1.3080074  -2.9984028   4.2368433
H   -0.6613733  -3.9784385   5.1916829
O    0.0010822   0.9386064  -1.7211354
H    0.8246547   1.0530476  -1.2473393
H    0.0074446   0.0215531  -1.9946750
O   -3.6702185   2.6645314   3.3407828
H   -4.3152889   3.2537023   3.7314402
H   -4.1930679   2.0021182   2.8894641
O    0.5214348   0.7981863   4.1700347
H   -0.4415548   0.7783501   4.3263778
H    0.8762313  -0.0997825   4.0287650
H    0.7479773   1.3897163   3.4277704
61
   Energy =    -1142.074024      kJ/mol
O   -3.3750612  -2.8015662   2.8530086
H   -3.9797302  -3.1673008   3.4983496
H   -2.6987228  -2.3709080   3.3754559
O    1.0460103  -4.0436775   3.5536302
H    0.2659805  -4.2214205   3.0284520
H    1.0229967  -4.7024610   4.2474068
O   -1.0531257  -4.1749642   1.6483453
H   -1.2600324  -4.6082574   0.8205181
H   -1.8941533  -3.8427946   1.9616936
O    2.6262529  -1.6956755   2.9379257
H    2.2725340  -2.5106627   3.2936363
H    3.4200336  -1.9612995   2.4740212
O    1.4593108  -2.5169132  -1.7743509
H    1.5147119  -3.4722612  -1.7839578
H    1.0638544  -2.3083261  -0.9282086
O   -3.9713363  -1.3024091   0.4434597
H   -4.8895263  -1.0540357   0.3381550
H   -3.9526889  -1.8138775   1.2521027
O    3.6042212  -0.8079742  -0.7491901
H    3.0012943  -1.4117600  -1.1825181
H    4.0923740  -1.3562665  -0.1352408
O   -1.4653489  -5.2669720  -1.0600681
H   -2.1406757  -5.8590514  -1.3905632
H   -1.7492711  -4.3979359  -1.3429385
O   -1.0841742  -1.6857982   4.1554064
H   -0.8525377  -0.7621182   4.0604804
H   -0.2444217  -2.1447809   4.1540900
O   -0.3614370  -0.7338539  -3.1487494
H   -0.2807318  -0.6677794  -4.1000497
H    0.3264010  -1.3476945  -2.8919812
O    2.8553628  -4.6974534   1.1224144
H    2.3462663  -5.0111720   0.3752513
H    2.2250705  -4.6559051   1.8413418
O   -1.5870934   0.3213840   0.9470780
H   -0.9563283  -0.3981957   0.9609260
H   -2.4310336  -0.1026866   0.7928693
O    0.4479622  -1.7697769   0.8821007
H    1.1787160  -1.7436245   1.4994873
H   -0.0547612  -2.5426953   1.1384552
O    0.1971254   1.3242101  -1.1484632
H    0.0438067   0.7307311  -1.8833968
H   -0.4893075   1.1071377  -0.5179549
O    1.4079141  -5.4390108  -1.3264812
H    1.7165525  -6.1697798  -1.8618038
H    0.4564491  -5.5402200  -1.3085243
O    2.0195390   1.0340551   2.4702256
H    1.1590088   1.1909040   2.8584750
H    2.2539320   0.1512316   2.7557671
O    4.8050748  -2.6184658   1.1741422
H    5.7102715  -2.9031439   1.2983540
H    4.3070254  -3.4316909   1.0937505
O   -2.1463104  -2.5542775  -1.5020576
H   -2.7887211  -2.0716569  -0.9822143
H   -1.7191995  -1.8851552  -2.0365695
O   -0.6779969   1.2315656   3.5528560
H   -1.1158510   1.1120830   2.7103247
H   -1.0960796   2.0040551   3.9327482
O    2.3499103   1.1492087   0.0366505
H    2.8667780   0.3795423  -0.2677293
H    1.5040731   1.2209727  -0.4445927
H    2.2075287   1.1214482   1.0016077
61
   Energy =    -1141.985665      kJ/mol
O    0.5681244  -3.8803805  -4.1298363
H    0.4246321  -4.7429957  -4.5186244
H   -0.2418641  -3.6935326  -3.6556445
O    0.1888825   3.8400830   0.0868246
H    0.1475186   3.2303035   0.8232411
H    0.3997658   4.6839071   0.4859993
O   -1.5316248   3.5908554  -2.2843477
H   -2.3496220   4.0530779  -2.1024624
H   -1.0126969   3.6995942  -1.4876414
O   -1.3244378   0.1491986  -0.1838280
H   -1.0098295   0.6744499   0.5516881
H   -0.5743377   0.0916441  -0.7753418
O   -1.3600256  -2.7068563   0.5041637
H   -1.4306689  -1.7572973   0.4082543
H   -2.0847076  -2.9438428   1.0825447
O    0.1360085   1.6473943   1.9610640
H    0.8695753   1.0577540   1.7876991
H    0.0410825   1.6382221   2.9133015
O   -1.5676611  -2.9655595  -2.5100444
H   -1.5110159  -3.0375259  -1.5574356
H   -2.0902508  -2.1780274  -2.6601929
O    4.4680503   0.8822804  -0.5448400
H    3.8469760   1.5483252  -0.8389529
H    5.2381733   1.3783748  -0.2679789
O    4.2511555  -0.8231208  -2.9132579
H    3.6719452  -1.5066347  -2.5768425
H    4.4172649  -0.2573877  -2.1594642
O    1.1582722  -1.3653975  -5.4794427
H    0.3594784  -0.8771099  -5.2810620
H    1.0042489  -2.2359033  -5.1129078
O   -2.9798645  -0.2947459  -2.5774168
H   -2.6289198   0.0093383  -1.7406242
H   -3.9209482  -0.1322022  -2.5158358
O    1.5109970  -3.0509788   0.6561801
H    0.5563319  -3.0519262   0.7230000
H    1.7936580  -3.7436254   1.2530006
O    2.1752955   2.3736147  -1.5080864
H    1.6959157   1.5584917  -1.6551263
H    1.5820026   2.9088498  -0.9814194
O    2.1435594  -0.1768676   1.0934495
H    2.0361986  -1.1168891   0.9496279
H    2.9420700   0.0488188   0.6166921
O   -0.4683823   3.1445804  -4.8991394
H   -0.7821364   3.7725013  -5.5496200
H   -0.8470807   3.4455703  -4.0734010
O   -0.9402288   0.2883723  -4.5445672
H   -1.7276341   0.1898353  -4.0096516
H   -0.8903670   1.2264912  -4.7270446
O    2.2248982  -2.6145532  -2.0992754
H    1.9881129  -2.9228057  -1.2247673
H    1.7468473  -3.1917541  -2.6943870
O    0.8079196  -0.0577954  -2.2046887
H    0.2941672  -0.0130276  -3.0108559
H    1.2155797  -0.9233105  -2.2280991
O    2.3027143   2.3722054  -4.4374704
H    1.4268815   2.6535761  -4.7012862
H    2.3205985   2.5017702  -3.4894491
O    3.0605925   0.0707638  -4.8788259
H    3.5446729  -0.2732480  -4.1045471
H    2.3207968  -0.5164220  -5.1239804
H    2.7529161   0.9843174  -4.7273640
61
   Energy =    -1141.818328      kJ/mol
O   -0.8088617   2.5827659  -1.4007505
H   -1.5469450   3.1298034  -1.6687695
H   -0.0637504   2.9282311  -1.8919878
O   -1.2154652  -0.6467290   1.6319823
H   -1.1368736  -0.6975175   0.6795668
H   -2.1095080  -0.9353043   1.8143637
O   -0.4734686  -0.2913681  -1.1589036
H   -0.6679637   0.6160517  -1.3925963
H   -0.2874604  -0.7193767  -1.9944040
O    1.5906465  -1.2972735   2.3605955
H    1.8555661  -0.9989582   1.4907238
H    0.6390428  -1.1961319   2.3690847
O    3.7635949  -2.2266316  -1.6683136
H    3.2270554  -1.5544778  -1.2485684
H    3.1328501  -2.8708001  -1.9893419
O    1.6738871   3.2966999  -2.7053997
H    1.9021366   3.9735807  -3.3422558
H    1.9422270   2.4771062  -3.1202625
O    5.0246640  -2.5315159   0.9474849
H    4.4066548  -3.0231690   1.4880338
H    4.6500557  -2.5618664   0.0673720
O    0.5690366  -1.6067756  -3.5491167
H    0.8639191  -2.4817506  -3.2974932
H    0.0895363  -1.7413102  -4.3663261
O   -0.2141242   2.2069944   1.4706483
H   -0.5902596   1.3443081   1.6442738
H   -0.4485025   2.3920028   0.5614233
O    5.2566061  -0.2472676  -3.1555482
H    4.9259153  -1.0497411  -2.7523967
H    5.9511198  -0.5431960  -3.7437049
O    1.2026272  -4.7673961   0.1733271
H    1.7453055  -4.5429093   0.9289442
H    0.6321894  -5.4684967   0.4878267
O    3.2546771   2.5960391  -0.3395312
H    2.7284241   3.0050138  -1.0262981
H    2.9303524   2.9831067   0.4733916
O    2.3079370  -0.1847996  -0.2429890
H    1.4142630  -0.1444262  -0.5829420
H    2.6159460   0.7208602  -0.2705933
O    5.6451166   1.1348956  -0.6058583
H    4.8987792   1.7339070  -0.6017017
H    5.6006809   0.7026322  -1.4585160
O    1.6845155  -4.0918829  -2.5605637
H    1.4712783  -4.4059289  -1.6820671
H    1.9131961  -4.8825990  -3.0487487
O    3.6575782   0.7244745   2.9323019
H    2.9226272   0.1117571   2.9156980
H    3.2590443   1.5809218   2.7789395
O    2.8928132  -3.8610678   2.4755446
H    2.4361408  -3.0308238   2.6096951
H    3.0291549  -4.2048869   3.3581830
O    2.4155514   0.7183442  -3.6376616
H    3.3172480   0.4091589  -3.5528152
H    1.8882736  -0.0802454  -3.6468357
O    2.2866432   3.2211947   2.3251252
H    2.2094653   3.9913045   2.8879980
H    1.3825169   2.9623344   2.1479297
O    5.4291547  -0.1588264   1.4753517
H    5.2674182  -1.1031899   1.2904072
H    5.5217509   0.3532896   0.6499131
H    4.7328791   0.2145907   2.0480169
61
   Energy =    -1141.683861      kJ/mol
O    4.4310796   1.5622540  -1.0324063
H    5.3605699   1.6735563  -1.2311796
H    4.1521458   0.8360253  -1.5897563
O   -3.7790306  -1.1896077  -0.5582798
H   -4.4754592  -1.8066061  -0.3343348
H   -2.9872764  -1.7257620  -0.5972040
O   -3.0065359   0.2559082  -3.0908566
H   -2.4699883  -0.4490548  -3.4527890
H   -3.4211501  -0.1303210  -2.3196411
O   -1.0250484  -2.1634757  -0.8612570
H   -0.6249711  -2.7004780  -0.1775772
H   -0.5906941  -1.3142472  -0.7838062
O    2.7349904  -2.3893274   0.0274026
H    2.0214407  -2.8703740   0.4460818
H    3.4863845  -2.9794534   0.0822613
O    0.3739491  -3.5176531   1.3340519
H    0.1907754  -4.3707799   1.7270828
H    0.3632577  -2.9071011   2.0709123
O    1.0952795  -0.4868281  -4.4371161
H    0.3562292  -1.0867362  -4.3382918
H    1.3887340  -0.6146722  -5.3389983
O   -1.2318950   0.8743247   3.5429306
H   -1.8142276   1.2471239   4.2045655
H   -1.7330900   0.9208751   2.7289969
O    1.0620038   2.2812713   2.3830843
H    1.6086529   1.5667808   2.0566960
H    0.3291292   1.8437763   2.8159171
O    2.2178480   3.4212342  -1.3076587
H    1.7303160   2.9883017  -2.0081823
H    3.0107611   2.8949397  -1.2068908
O   -1.2065784  -2.1037590  -3.7637876
H   -1.5338669  -2.9139332  -4.1541095
H   -1.1236134  -2.3033785  -2.8315214
O    3.1496446  -0.6332691  -2.3135558
H    2.8800717  -1.2939618  -1.6758513
H    2.4749766  -0.6653019  -2.9915295
O   -2.2780622   0.9349178   0.8499863
H   -1.4508227   0.7611802   0.4012755
H   -2.8892582   0.2976353   0.4809853
O    0.5511818  -1.4442980   3.2858545
H    1.0886892  -1.4664066   4.0773393
H   -0.0806171  -0.7432807   3.4447763
O   -2.2001042   2.9728423  -3.1433336
H   -2.7021346   3.4939402  -3.7696513
H   -2.5941433   2.1017762  -3.1860918
O    0.5299445   1.9776165  -3.0502035
H   -0.3480714   2.3070868  -3.2409620
H    0.6493424   1.2479863  -3.6578507
O    2.6712089   0.3798957   1.0301479
H    3.3494023   0.7794963   0.4858828
H    2.7682177  -0.5605580   0.8818665
O    0.1918704   0.4859002  -0.5540131
H    1.0452687   0.4912292  -0.1209610
H    0.3327731   0.9704360  -1.3671692
O   -1.6938682   3.5703968  -0.3334108
H   -1.8640775   3.4697366  -1.2697587
H   -2.0502540   2.7749947   0.0617803
O    0.6108555   3.8124070   0.5055117
H    0.7665277   3.2125756   1.2592716
H    1.2677430   3.6705516  -0.2019921
H   -0.2999481   3.7262480   0.1661018
61
   Energy =    -1141.574913      kJ/mol
O    0.5075714   2.6725035  -2.1799209
H   -0.4018461   2.3748520  -2.1652680
H    0.5592504   3.2474321  -2.9432279
O   -1.7463592  -2.9270836   3.9524323
H   -1.9949495  -2.9696139   3.0292610
H   -1.9824470  -3.7853125   4.3039388
O   -2.9901634  -0.1912312   4.2164536
H   -3.6101225  -0.2759757   3.4923539
H   -2.6051502  -1.0628309   4.3055044
O   -2.2743240  -2.3133656   1.1263978
H   -2.0047667  -2.9097634   0.4281859
H   -1.6577723  -1.5836510   1.0695479
O   -1.2381727  -1.3816251  -2.5712588
H   -1.2985617  -2.2568509  -2.1889182
H   -1.4017553  -1.5160407  -3.5045457
O   -1.1667116  -3.9076763  -1.0894322
H   -1.2218661  -4.8271918  -1.3488557
H   -0.2454793  -3.7766463  -0.8657953
O   -3.9927034   1.7574787   0.3578332
H   -4.3392824   0.9675620   0.7722796
H   -4.7654266   2.2929932   0.1790196
O    3.1764897  -2.4296848   1.9201792
H    3.8505388  -2.8576188   2.4477979
H    2.4757346  -2.2319098   2.5412094
O    3.1939468   0.1618976   0.5924521
H    3.2779589  -0.6896269   1.0210536
H    2.6062922   0.0016843  -0.1456841
O    0.8572368   3.4044865   0.6111787
H   -0.0221182   3.2299392   0.9460209
H    0.7872888   3.2606006  -0.3323548
O   -4.6330148  -0.7201559   1.7093247
H   -5.4463441  -1.2238050   1.7354853
H   -3.9700927  -1.3500486   1.4271533
O   -1.9758912   1.3503903  -1.7615725
H   -2.6770891   1.4358895  -1.1159235
H   -1.9427037   0.4140818  -1.9567036
O    0.7822480  -1.5375347   3.2803515
H    0.0588939  -2.0627283   3.6220848
H    0.4168337  -1.0964909   2.5136677
O    1.4525474  -2.9651387  -0.4604759
H    1.4894366  -2.0749468  -0.8098308
H    2.0251943  -2.9456476   0.3060402
O   -1.4580016   2.1560845   4.6119718
H   -2.0174281   1.3796466   4.6180915
H   -1.7488841   2.6669554   5.3671205
O   -1.5662721   2.4933079   1.7283005
H   -2.4549790   2.3626865   1.3981652
H   -1.6594332   2.4758325   2.6805961
O    1.1566630  -0.1432931  -1.4933100
H    1.1374994   0.7674206  -1.7867116
H    0.4351727  -0.5615128  -1.9627727
O   -0.3494581  -0.0814166   1.0669086
H   -0.7421448   0.7736366   1.2416442
H    0.0755385   0.0195881   0.2154234
O    1.2511352   1.2673864   4.0241274
H    0.3957609   1.6207210   4.2677272
H    1.1069422   0.3247298   3.9437636
O    2.3726712   2.0357250   1.9746906
H    2.7090072   1.2775959   1.4605856
H    1.7867353   2.5985696   1.4342550
H    1.9267691   1.7406775   2.7909650
61
   Energy =    -1141.474051      kJ/mol
O   -0.0320510   1.4900414  -1.7410370
H   -0.7243767   2.0726296  -1.4293844
H    0.2083344   1.8407424  -2.5984021
O    1.6070365  -2.1224027   0.3666331
H    2.4541053  -2.4276267   0.0423430
H    1.7521909  -1.2025268   0.5871097
O    1.5391342   0.7842583   0.6058859
H    1.8047807   1.5582237   1.1021325
H    1.1350946   1.1353143  -0.1874381
O   -0.0565307  -3.8019672   2.0719989
H   -0.0443655  -4.6509702   1.6305271
H    0.5212585  -3.2498385   1.5455344
O   -0.2861231   1.3012785   4.9558389
H   -0.4039369   0.9748555   4.0639762
H    0.6587168   1.4263453   5.0423669
O   -2.1082817   3.0214689  -0.4283308
H   -1.7141964   3.3174185   0.3920117
H   -2.6419711   3.7610305  -0.7182886
O   -1.3087916  -1.3576754   5.7587384
H   -0.6750098  -2.0427126   5.5468519
H   -0.8380247  -0.5391794   5.6028728
O    1.9992603   3.0099537   2.4435118
H    2.3390448   2.5638003   3.2189761
H    2.5700187   3.7704589   2.3352622
O   -0.7041768  -1.3656206  -1.3901343
H    0.0495542  -1.6717876  -0.8861476
H   -0.5049350  -0.4505733  -1.5872193
O   -2.4187690   3.2264485   4.6395944
H   -1.7211259   2.6745719   4.9925497
H   -2.6560040   3.8052640   5.3638481
O    1.7776944  -1.1259401   3.6502168
H    0.9548587  -0.8772126   3.2295894
H    1.5754593  -1.9411106   4.1089642
O   -3.1584094   0.6710318   0.9701963
H   -3.3293870  -0.0608422   0.3777620
H   -2.9151591   1.3946660   0.3931052
O   -0.6250644   0.0194403   2.3604352
H    0.0117838   0.3446366   1.7244140
H   -1.4747806   0.1672168   1.9457114
O   -3.9334001   0.9229908   3.6585660
H   -3.7695570   0.9709295   2.7169140
H   -3.5074241   1.7019246   4.0158584
O    2.6978652   1.3823569   4.7330509
H    3.4202984   1.3343048   5.3588564
H    2.5821593   0.4816619   4.4310379
O   -2.7444961  -2.6827426   2.2407294
H   -2.9906513  -2.4267011   1.3520778
H   -1.8489604  -3.0095184   2.1565590
O    0.4724657  -3.5048794   4.9264152
H    0.2482691  -3.7922605   4.0415427
H    0.6215604  -4.3163487   5.4113272
O   -0.8747181   3.5929823   2.0572813
H    0.0404215   3.4230774   2.2797743
H   -1.3367616   3.5499962   2.8942516
O   -3.3416029  -1.8354381  -0.4658982
H   -2.4908828  -1.7564106  -0.8970378
H   -3.9113899  -2.2237876  -1.1295086
O   -3.2535714  -1.3691606   4.2364696
H   -3.0722415  -1.8871796   3.4296478
H   -2.4882579  -1.3762715   4.8418045
H   -3.5250247  -0.4574825   4.0188879
61
   Energy =    -1141.417772      kJ/mol
O    0.5749745  -4.9027792  -2.2932552
H   -0.2901640  -4.5252014  -2.1357060
H    0.4122044  -5.8402378  -2.3958642
O    0.3310327   3.9904739  -1.1343498
H    0.4412510   4.9410432  -1.1453632
H    0.2237156   3.7724064  -0.2087252
O   -0.9776685   2.6410266  -3.4092978
H   -1.6838830   2.1116686  -3.0393081
H   -0.6270729   3.1276943  -2.6635843
O   -1.3603223   0.7184079  -0.0410633
H   -1.0421719   1.4193441   0.5275490
H   -0.5754364   0.3910648  -0.4799845
O   -2.0448812  -1.9705534   0.7953305
H   -1.9562116  -1.0314858   0.6336491
H   -2.8895468  -2.0590439   1.2364210
O    0.0885586   2.8191470   1.5055597
H   -0.0412969   3.2015101   2.3731928
H    0.7483471   2.1390521   1.6397288
O   -1.6572688  -3.1726409  -1.9121570
H   -1.6412924  -2.4492190  -2.5384610
H   -1.8284366  -2.7551771  -1.0681921
O    4.3341452   0.7550997  -0.1073379
H    3.8240066   1.3170515  -0.6902787
H    5.1192753   1.2652038   0.0906918
O    4.1930775  -1.6602964  -1.7445736
H    3.5288617  -2.1500320  -1.2599834
H    4.3391488  -0.8724307  -1.2213317
O    1.2126030  -2.8242594  -4.2640057
H    0.4000166  -2.3189439  -4.2494847
H    1.0420022  -3.5689579  -3.6876631
O   -2.9269572   0.5607150  -2.4521521
H   -3.8726732   0.6767926  -2.3627176
H   -2.5903980   0.6397055  -1.5597735
O    0.6828388  -2.2338068   1.8618137
H    0.7373692  -2.6660578   2.7138916
H   -0.2524630  -2.2197884   1.6596620
O    2.3390588   1.9672356  -1.8302377
H    1.7589693   2.7003404  -1.6255314
H    1.7875544   1.1911028  -1.7337389
O    1.7875725   0.5260170   1.5253807
H    2.6374237   0.4785543   1.0879432
H    1.5266548  -0.3873411   1.6417862
O    0.0957806   1.2581520  -5.6490329
H   -0.2818583   1.8652929  -5.0129355
H   -0.1256834   1.6347693  -6.5004813
O   -1.0106305  -0.9400160  -3.9897090
H   -0.6678281  -0.3368388  -4.6488865
H   -1.7347674  -0.4643858  -3.5831959
O    1.9355697  -2.9347838  -0.6356109
H    1.5319353  -2.8900071   0.2309487
H    1.5262537  -3.6931911  -1.0516999
O    0.7829483  -0.4590127  -1.6849744
H    0.2717152  -0.6551122  -2.4698547
H    1.1200746  -1.3082011  -1.4002353
O    2.7483088   0.8881961  -4.5277846
H    2.6653973   1.3689091  -3.7044426
H    1.9207104   1.0459122  -4.9817204
O    3.2490653  -1.4632042  -4.0119874
H    3.0535242  -0.5341008  -4.2371898
H    3.6344913  -1.5378900  -3.1186484
H    2.4563550  -2.0247193  -4.1041647
61
   Energy =    -1141.348407      kJ/mol
O    0.0494971   1.2260954  -5.9019949
H   -0.0141942   1.3691462  -6.8460983
H   -0.3047017   2.0260089  -5.5140094
O    1.3990965  -2.6019313  -4.6531592
H    1.8815369  -3.2099166  -5.2130310
H    1.8827062  -1.7788766  -4.7206415
O    2.2642191   0.2159741  -4.3173264
H    1.6086733   0.5805237  -4.9116450
H    2.8949042   0.9248233  -4.1923453
O    0.5892418  -2.5302163  -1.8085713
H    0.6243573  -1.5738711  -1.8038722
H    0.7940754  -2.7730801  -2.7112959
O    2.7323463   1.6105849  -0.0278891
H    3.6068425   1.5037674  -0.4016506
H    2.1437259   1.2417126  -0.6861524
O   -0.9455915   3.4796133  -4.3785016
H   -0.1696790   3.6960410  -3.8618100
H   -1.3228952   4.3278102  -4.6109992
O    1.5569563  -0.5913458   1.5345766
H    1.9460833  -1.3828563   1.1631705
H    2.0514345   0.1266743   1.1398745
O    3.9464685   2.4795979  -3.5667052
H    4.5364098   2.1591065  -2.8847186
H    4.5015946   3.0186568  -4.1298231
O   -1.2633238  -1.1621318  -4.7745774
H   -0.9225073  -0.3759122  -5.2006691
H   -0.5378206  -1.7854267  -4.8061958
O    1.1788328   4.0302615   0.2241529
H    1.4563869   4.7016610   0.8470797
H    1.8121414   3.3217887   0.3374568
O    3.9947233  -1.1719000  -2.1476809
H    3.5722219  -1.7268247  -1.4923928
H    3.2921606  -0.9410439  -2.7551036
O   -1.8379455   1.7533893  -2.1816486
H   -1.7282546   2.3104019  -2.9520745
H   -2.4303392   1.0593469  -2.4701379
O    0.7405027   0.4045154  -1.8260417
H   -0.0947970   0.8560490  -1.9453860
H    1.1662706   0.4582152  -2.6814301
O   -1.1372895   2.2609678   0.5015849
H   -1.4521199   2.2251032  -0.4014360
H   -0.4128980   2.8859149   0.4781491
O    5.3398694   1.2223152  -1.3626898
H    6.2192665   1.1332666  -0.9958352
H    5.0823603   0.3284359  -1.5874568
O   -1.8664022  -1.6252040  -0.4340865
H   -1.1738577  -2.1228384  -0.8683599
H   -2.4198416  -1.3109176  -1.1487754
O    2.7520109  -2.8386470   0.0833234
H    2.9740252  -3.7136777   0.4009429
H    1.9850670  -2.9731334  -0.4730593
O    1.3753872   3.7163406  -2.7848012
H    2.2572227   3.3856192  -2.9546272
H    1.3599986   3.8850098  -1.8429068
O   -3.2718204  -0.6863594  -2.8181717
H   -4.1502830  -0.9250773  -3.1134146
H   -2.6985597  -0.9417452  -3.5406684
O   -0.8275003  -0.0837699   1.1779544
H    0.1138515  -0.3044237   1.3096900
H   -0.9395822   0.8495397   0.9161213
H   -1.2458528  -0.6854328   0.5336187
61
   Energy =    -1141.280470      kJ/mol
O    0.7364296  -3.3327853  -3.0565722
H    0.7624969  -4.2584320  -3.2981294
H   -0.1949775  -3.1377707  -2.9550766
O    0.7570682   5.2380946  -0.6005591
H    0.3819140   4.7973143   0.1615585
H    0.7883519   6.1616897  -0.3518732
O   -0.6709361   3.7592398  -2.7548255
H   -0.2914715   4.3888667  -2.1421038
H   -1.0065501   3.0562891  -2.1988807
O   -1.7473442   1.7592123  -0.8361180
H   -1.4462079   0.8922382  -0.5649647
H   -1.5466066   2.3262316  -0.0917762
O   -1.0847720  -0.9147052  -0.1445368
H   -1.2887467  -1.5787241  -0.8028107
H   -0.4139411  -1.3199077   0.4046881
O   -0.3373968   3.3571953   1.3420338
H   -0.6495420   3.4711546   2.2394913
H    0.3465107   2.6911311   1.4089694
O   -1.9658145  -2.4254671  -2.5685796
H   -2.3342377  -1.5776015  -2.8160458
H   -2.7243469  -3.0045145  -2.4965800
O    4.5869683   1.9604764   0.0799927
H    5.3898320   2.4086067   0.3453985
H    4.1467784   2.5811457  -0.5003983
O    4.5898937  -0.2115512  -1.9128109
H    4.6596352   0.4841141  -1.2593301
H    3.9312381  -0.8083681  -1.5580805
O    1.8002959  -1.1831384  -4.7503060
H    1.5462461  -1.9654437  -4.2611144
H    1.0251234  -0.6224946  -4.7250574
O   -2.9240720   0.3256800  -3.0815428
H   -2.7308667   0.8627711  -2.3133917
H   -3.7821569   0.6296314  -3.3767632
O    1.2618767  -1.6477123   1.4841444
H    1.4770732  -0.7205081   1.5833118
H    1.4183359  -2.0239522   2.3500631
O    2.7459374   3.3715660  -1.6678369
H    2.1481972   4.0423171  -1.3382145
H    2.2000229   2.5917880  -1.7667044
O    1.7395477   1.2456998   1.0046230
H    2.6623617   1.4972757   0.9733960
H    1.4971124   1.1098179   0.0888651
O    0.3792508   3.2955493  -5.3434076
H    0.0567202   3.8883684  -6.0219285
H   -0.0070886   3.6263791  -4.5327629
O   -0.3317976   0.6343130  -4.3523490
H   -1.2442842   0.6173571  -4.0643700
H   -0.2286657   1.4884102  -4.7715543
O    2.3388701  -1.7954484  -1.2079385
H    1.8454714  -2.4315584  -1.7254065
H    2.0226028  -1.9176576  -0.3130133
O    1.3590558   0.8555232  -1.9460255
H    1.6015569  -0.0588943  -1.8015086
H    0.7336582   0.8260536  -2.6698076
O    3.1075567   2.6311880  -4.5047269
H    3.0818427   3.0333702  -3.6367179
H    2.2605235   2.8473563  -4.8941589
O    3.7132599   0.2625859  -4.1791568
H    2.9673336  -0.3306586  -4.3885381
H    3.4675726   1.1986718  -4.3039227
H    4.0518615   0.1019814  -3.2781902
61
   Energy =    -1141.248709      kJ/mol
O   -0.1841865   2.8688358  -1.5393156
H    0.3640747   3.3242473  -0.9006755
H   -0.2977304   3.4991750  -2.2503934
O   -1.4032055  -1.5946746  -1.3197339
H   -1.7185824  -1.8508466  -2.1862007
H   -0.6396703  -1.0451440  -1.4954646
O    0.9434502   0.1766564  -1.2467138
H    0.8447980   0.1133144  -0.2969207
H    0.6782368   1.0720452  -1.4559794
O   -2.2174421  -1.9045021   1.4639534
H   -2.1182594  -1.9237915   0.5123011
H   -1.9576607  -2.7801120   1.7497370
O    2.5130566  -1.8536897   2.4874675
H    1.7982607  -1.3185047   2.1432365
H    2.8334827  -2.3418684   1.7292724
O    1.5208422   3.7589640   0.6173901
H    1.9710626   4.5857640   0.7893051
H    2.1871936   3.0880937   0.7649033
O    0.3632264  -2.7965110   4.2550067
H    1.1395345  -2.6010497   3.7306101
H   -0.1403853  -3.4085064   3.7186410
O    3.8022683  -0.4730451  -1.1305411
H    2.9084679  -0.2364302  -1.3774935
H    4.3371868  -0.1986893  -1.8751500
O   -2.4168033   1.3454429  -0.3458654
H   -1.7319893   1.8432019  -0.7920907
H   -2.2854981   0.4432554  -0.6368428
O    3.6852159   0.4095072   3.8443588
H    4.4559067   0.2563343   4.3906417
H    3.4448450  -0.4583114   3.5203774
O    0.3888186  -3.7838383  -0.0343014
H   -0.0637819  -3.1021736  -0.5306252
H    1.3174955  -3.5737602  -0.1306215
O   -0.1710787   2.4211945   2.6020642
H   -1.1018813   2.6103233   2.4850678
H    0.2699937   2.9885074   1.9700338
O    0.2715973  -0.2855531   1.6098095
H    0.0509516   0.5818847   1.9485104
H   -0.5550891  -0.7673273   1.6280955
O    1.0318866   1.1455091   4.8264241
H    0.7055058   1.7006068   4.1184740
H    1.9295683   0.9341742   4.5707750
O    3.2622183  -3.1267343  -0.0489335
H    3.5758179  -2.3462640  -0.5054121
H    3.9290587  -3.7905878  -0.2235008
O   -2.6225071  -0.1410569   3.6556567
H   -2.8192790   0.7183996   3.2835456
H   -2.6473151  -0.7374234   2.9076040
O   -1.0475792  -4.4659421   2.3400090
H   -0.5161710  -4.4309982   1.5448766
H   -1.3530719  -5.3717858   2.3844240
O    3.2567556   1.5583335   1.0853976
H    3.4683482   1.2076687   1.9503335
H    3.5865931   0.9009712   0.4730796
O   -3.0510923   2.3788569   2.2361511
H   -3.0024560   2.0869158   1.3260653
H   -3.8209878   2.9465609   2.2648625
O   -0.6292588  -0.6705809   4.9919707
H    0.0367685   0.0408162   4.9418973
H   -1.4281710  -0.4450015   4.4790976
H   -0.2558827  -1.5263824   4.7084576
61
   Energy =    -1141.049607      kJ/mol
O   -3.4740508  -1.0692608   2.3722688
H   -4.2149284  -1.5462955   2.7456178
H   -2.9667777  -1.7371449   1.9113393
O    0.4370241  -3.6138696   2.6781708
H    0.2084600  -4.2524013   3.3533648
H   -0.3837867  -3.4524542   2.2133417
O   -1.7066998  -2.8164944   0.8564334
H   -1.1271804  -2.1231422   0.5413599
H   -2.0420770  -3.2286033   0.0604814
O    2.2377614  -1.3224967   2.2606392
H    2.9692966  -1.7525314   1.8181713
H    1.6982373  -2.0425322   2.5866972
O    1.0617054  -1.8321458  -2.3739982
H    0.8464183  -2.7646098  -2.3777027
H    0.7352017  -1.5141867  -1.5324826
O   -3.5744265   0.7947559   0.1065702
H   -4.4127976   1.2450252   0.0053636
H   -3.6997333   0.2222137   0.8631049
O    3.5846128  -0.7019630  -1.3888868
H    3.9094645  -1.3404925  -0.7543770
H    2.8422455  -1.1368969  -1.8079028
O   -2.5289420  -3.7556323  -1.8585766
H   -3.3379351  -4.1407048  -2.1948810
H   -2.5981710  -2.8259303  -2.0747081
O   -1.5327794   0.4838405   3.9862470
H   -2.1886239  -0.0344797   3.5203463
H   -1.6189305   0.2136757   4.9002711
O   -0.2890170   0.3122554  -3.7689676
H   -0.2087050   0.3326282  -4.7223753
H    0.2302811  -0.4455841  -3.5009003
O    1.9987292  -4.3803676   0.2436511
H    1.3953897  -4.5396222  -0.4819318
H    1.4310499  -4.2473256   1.0025261
O   -0.9342881   1.9225580   0.2928950
H   -1.8613900   1.6866177   0.3186937
H   -0.7539237   2.2807491   1.1618133
O    0.2461431  -0.7453720   0.1692796
H    0.9181577  -0.8427615   0.8436407
H   -0.0779591   0.1480893   0.2812438
O    0.8586647   2.2127485  -1.8673107
H    0.1646087   2.2175264  -1.2084369
H    0.5230489   1.6499692  -2.5648011
O    0.2233667  -4.6335759  -2.0963134
H   -0.7236129  -4.4954959  -2.1001472
H    0.3625731  -5.3565560  -2.7076829
O    2.4028880   1.4786578   1.8075534
H    2.3779645   0.5749536   2.1214782
H    1.6492253   1.8974475   2.2228350
O    4.2623819  -2.6960780   0.6000160
H    3.6239661  -3.3894105   0.4339843
H    5.0830664  -3.1602662   0.7638985
O   -2.5042024  -0.9140944  -2.0968695
H   -1.8801240  -0.4123357  -2.6209074
H   -2.8329317  -0.2883918  -1.4516684
O    0.0000780   2.6360561   2.9423605
H   -0.5170660   1.9961638   3.4311869
H   -0.0499037   3.4352041   3.4664936
O    2.8598778   1.5108714  -0.6071128
H    3.1737398   0.6346614  -0.9002550
H    2.0787039   1.7965654  -1.1173401
H    2.6798164   1.5203473   0.3518834
61
   Energy =    -1140.897546      kJ/mol
O   -3.4356434   2.2873845  -3.9122197
H   -3.9638241   2.7349355  -4.5729575
H   -4.0277249   2.1734462  -3.1690449
O    0.4398269  -2.1323367   2.8283804
H    0.7564314  -1.8755542   1.9625423
H    1.2343966  -2.2535330   3.3478240
O   -0.9473989   0.5184150   3.1639994
H   -1.8928311   0.3754486   3.1243794
H   -0.5705600  -0.3606707   3.1315657
O   -3.1445273  -1.8619102   0.7763091
H   -2.6278421  -2.6155514   1.0607605
H   -2.5063669  -1.2706156   0.3775945
O   -4.6840267  -1.4083359  -1.6916028
H   -5.4312234  -1.9859831  -1.8461086
H   -4.2937206  -1.7331941  -0.8804434
O   -1.4554573  -4.0795622   1.7204534
H   -1.7129459  -4.7611264   2.3409542
H   -0.7947735  -3.5679902   2.1869748
O   -4.3497868   2.4828759   1.2447025
H   -4.3023059   1.7481195   1.8560369
H   -4.9638232   3.0938233   1.6515857
O    1.2820239  -3.0552558  -2.2674536
H    0.6130629  -3.6802648  -1.9886954
H    2.0054416  -3.6003804  -2.5762534
O    0.3954012  -0.5754991  -3.4608946
H   -0.5576813  -0.6563882  -3.4915863
H    0.6977541  -1.4248814  -3.1399837
O   -0.9880710   3.0929702  -2.5776622
H   -1.2991449   3.1742279  -1.6762847
H   -1.7745007   2.8944558  -3.0855713
O   -3.9087646   0.0886267   2.8250579
H   -4.4538815  -0.2828742   3.5183730
H   -3.7889289  -0.6293788   2.2038020
O   -4.8027901   1.5469676  -1.5322345
H   -4.8630960   0.5936577  -1.4737995
H   -4.7115649   1.8373536  -0.6249279
O    0.8857736  -1.3487766   0.0873201
H    0.0873683  -0.9085560  -0.2035513
H    1.1161344  -1.9304042  -0.6368998
O   -0.8922050  -4.5076022  -1.1361950
H   -1.3184555  -5.3139460  -1.4259733
H   -1.0603205  -4.4726891  -0.1947230
O    0.4773643   2.6975119   2.0419535
H    0.0538895   1.9970636   2.5378290
H    0.8311367   3.2841095   2.7102345
O   -1.7203608   2.9319622   0.1499421
H   -1.0635698   2.9896906   0.8435878
H   -2.5574883   2.9152370   0.6133956
O   -2.4408409  -0.4361907  -3.3305168
H   -3.2085114  -0.8770781  -2.9669902
H   -2.7799212   0.3892328  -3.6762795
O   -1.4849808   0.1092818  -0.6082038
H   -1.8241354   0.0669917  -1.5020925
H   -1.5830411   1.0277552  -0.3579197
O    1.8389899   1.4368481  -0.2096661
H    1.4444187   1.9213420   0.5151998
H    1.6771504   0.5173388   0.0004812
O    0.9741321   1.6210264  -2.5231065
H    0.1981178   2.2106771  -2.5710593
H    1.3168867   1.5595568  -1.6115549
H    0.7714969   0.7381530  -2.8859551
61
   Energy =    -1140.849853      kJ/mol
O   -4.2173448   2.9873329   1.2459064
H   -3.3772282   2.8924450   1.6942943
H   -4.8076005   3.3352419   1.9140448
O    1.3889718  -1.0646787  -4.2167059
H    1.9222935  -1.1463864  -5.0071128
H    1.6333661  -0.2154046  -3.8494781
O    1.8712876   1.4527852  -2.9954805
H    2.1264933   1.6042898  -2.0856631
H    1.4720569   2.2771366  -3.2728086
O    0.5831727  -0.6807733  -0.1932856
H    0.7565099  -1.4544316  -0.7292504
H   -0.0009900  -0.1442721  -0.7287963
O   -1.6005684  -0.5915110   1.7897140
H   -1.4996418  -1.1647449   2.5493640
H   -0.8350183  -0.7769473   1.2462090
O    0.8721350  -2.9402880  -2.0792535
H    1.1290966  -2.4285580  -2.8460353
H    1.4729916  -3.6851448  -2.0759380
O    0.9634761   3.5059020   1.3196101
H    1.6259501   2.8946688   0.9980927
H    1.4588179   4.1561625   1.8172536
O   -3.5535152  -2.0122647  -3.8893147
H   -3.1344184  -2.5032332  -3.1828028
H   -4.0217394  -2.6749886  -4.3966750
O   -4.6566937   0.4008818  -2.6863186
H   -4.3610110  -0.4019657  -3.1151063
H   -4.4618202   0.2632897  -1.7595263
O   -3.4709594   4.0285206  -1.3535014
H   -2.5212447   4.0689072  -1.2427666
H   -3.8002743   3.7512045  -0.4988092
O    2.5599758   1.4743689  -0.0255007
H    3.4463036   1.1768542   0.1788500
H    2.0249616   0.6821654   0.0194952
O   -1.6115289   2.3490527   2.1900846
H   -1.4935647   1.4019068   2.1204407
H   -0.7490151   2.7131679   1.9917379
O   -1.3888158  -0.1270786  -4.2912723
H   -2.0245377  -0.8419811  -4.3162415
H   -0.5387354  -0.5594905  -4.3702314
O   -2.0282532  -2.9744001  -1.6839347
H   -2.2639296  -3.6496620  -1.0480657
H   -1.0843257  -3.0769794  -1.8036406
O    0.4233081   3.9630446  -3.8792681
H    0.7313606   4.8206905  -4.1714984
H    0.1187218   4.1101136  -2.9840312
O   -0.5537754   3.7408670  -1.1769729
H   -0.0609316   3.7779391  -0.3574718
H   -0.7692911   2.8147609  -1.2852858
O   -3.7530906   0.3433777   0.0064966
H   -3.1835841  -0.0975051   0.6366838
H   -4.0114238   1.1545832   0.4436019
O   -1.3779838   1.0185705  -1.6096658
H   -2.1977209   0.8040951  -1.1648258
H   -1.4668074   0.6262150  -2.4780083
O   -1.9853417   2.5891720  -4.8086946
H   -1.2055798   3.0905388  -4.5710944
H   -1.7039066   1.6753446  -4.7691348
O   -3.9656070   2.6675380  -3.3386333
H   -3.1874332   2.6514832  -3.9271682
H   -4.2492933   1.7645539  -3.1012990
H   -3.7973222   3.2068847  -2.5430386
61
   Energy =    -1140.530500      kJ/mol
O    1.4195765  -3.7886356  -3.3971636
H    1.2310515  -4.6972537  -3.6310923
H    0.6357431  -3.4926926  -2.9346983
O   -0.1382224   4.0876142  -1.1674398
H   -0.3724897   4.6789317  -0.4523778
H   -0.4287238   3.2255118  -0.8703880
O   -0.7426424   4.5252391  -4.0054895
H   -0.5868698   4.4513726  -3.0641448
H   -1.0772369   5.4139783  -4.1239817
O   -0.6524656   1.2700081  -0.5384718
H    0.1247523   0.8876700  -0.9454129
H   -0.5972082   1.0050866   0.3794685
O   -0.5227416  -2.4145905   1.1362422
H   -0.5470185  -1.5582461   1.5627819
H   -1.2197484  -2.9138850   1.5613749
O   -0.1949486   0.2825830   2.2120269
H    0.7511841   0.3361837   2.0785689
H   -0.3364448   0.6615406   3.0793338
O   -0.5825741  -2.5158311  -1.8389558
H   -1.1530371  -1.8023258  -2.1241456
H   -0.5959657  -2.4659657  -0.8833485
O    4.6544555   1.6215421  -0.2191766
H    4.0729773   2.2209603  -0.6865440
H    5.3392377   2.1844560   0.1414514
O    5.0222287  -0.3979616  -2.3130353
H    4.9946946   0.2892304  -1.6475578
H    4.4638100  -1.0922512  -1.9637765
O    2.2192143  -1.5430968  -5.0699867
H    1.4036289  -1.0442026  -5.0278389
H    2.0287683  -2.3538957  -4.5986198
O   -2.1534988  -0.0886298  -2.6732925
H   -3.1013457   0.0369081  -2.7142542
H   -1.8711982   0.4558902  -1.9386799
O    2.3791272  -2.7578751   1.2237925
H    2.7007071  -3.4228987   1.8322177
H    1.4262863  -2.8040737   1.3000229
O    2.5572904   2.9157291  -1.7892527
H    1.7964643   3.4448628  -1.5504801
H    2.2150920   2.0253841  -1.8669529
O    2.5182323   0.1996801   1.3590133
H    2.6916645  -0.7396919   1.3011108
H    3.2406841   0.6066265   0.8811962
O    0.5100190   2.7304739  -5.8079161
H    0.3567977   2.9670617  -6.7224656
H    0.0569367   3.4077562  -5.3060631
O    0.0227505   0.1629713  -4.5712241
H    0.0539809   1.0153543  -5.0051816
H   -0.8164338   0.1588882  -4.1112196
O    3.0394610  -2.2531093  -1.5204978
H    2.8314844  -2.5375473  -0.6307270
H    2.6025826  -2.8911622  -2.0843035
O    1.6020490   0.2445363  -2.1082589
H    1.9866617  -0.6109653  -1.9184134
H    1.1368626   0.1199224  -2.9352560
O    3.1410039   2.3581949  -4.6327018
H    2.3122654   2.5084604  -5.0870849
H    2.9896907   2.6820424  -3.7449640
O    4.0084440   0.0568852  -4.5223851
H    3.6605429   0.9667401  -4.5799582
H    4.4100340  -0.1145540  -3.6497342
H    3.3179146  -0.6005152  -4.7301819
61
   Energy =    -1140.336381      kJ/mol
O   -4.1699137   2.2287291  -0.3819540
H   -3.3976600   2.7891514  -0.4554547
H   -4.8620564   2.7145510  -0.8300240
O   -5.5205373  -1.2795337   1.5585698
H   -5.1535370  -1.2012664   0.6782084
H   -6.3408740  -1.7565502   1.4346573
O   -3.9141459  -0.6817059  -0.7853761
H   -3.9429031   0.2674728  -0.6666995
H   -3.4111441  -0.8074834  -1.5897519
O   -3.1928616  -1.5945759   3.2288157
H   -4.0172374  -1.6137609   2.7431329
H   -2.8624604  -2.4911531   3.1755648
O    0.8942142  -1.7120667   0.4752591
H    1.5303019  -1.0323762   0.2533029
H    0.1354181  -1.2314620   0.8055603
O   -1.6053700   3.6403605  -0.4244670
H   -1.2443602   4.3982131  -0.8840131
H   -1.1585687   2.8889005  -0.8137326
O    0.5992629  -2.6520050   3.2725307
H    0.8541562  -2.5170894   2.3600186
H   -0.1845781  -3.1988971   3.2240171
O   -1.8787428  -1.0311166  -2.9206513
H   -1.3542850  -1.8027329  -2.7075702
H   -2.0381892  -1.1021495  -3.8615989
O   -4.7698072   1.5199303   2.4053104
H   -4.5955251   1.8184049   1.5129036
H   -5.1355253   0.6421889   2.2972758
O    2.1739372   0.9329522  -0.1416990
H    2.8736752   1.2884022  -0.6893060
H    1.3743003   1.0880180  -0.6440800
O   -2.5435940  -3.1983062   0.1898711
H   -1.8709887  -3.2939322  -0.4841534
H   -2.9704314  -2.3663545  -0.0138877
O   -1.0464970   2.6353683   2.2762335
H   -1.7111453   2.8507123   2.9302372
H   -1.2967165   3.1426489   1.5042828
O   -1.3576180  -0.1305445   1.4374163
H   -2.0060011  -0.6158948   1.9472062
H   -1.3530285   0.7439840   1.8260422
O    1.4431916   1.3411327   2.6929566
H    1.8055597   1.1920704   1.8198466
H    0.6852206   1.9062023   2.5445398
O   -0.2989670  -3.1797159  -1.7776396
H    0.1932198  -3.9451173  -2.0738896
H    0.2460074  -2.7953402  -1.0912655
O   -1.7691208   0.1864429   4.9072828
H   -2.1747147   1.0485287   4.8169893
H   -2.3574540  -0.4054133   4.4388583
O   -1.8460250  -4.1660315   2.7838510
H   -2.1111462  -5.0707396   2.9483667
H   -2.0762582  -4.0116636   1.8678737
O   -0.6090758   1.0086081  -1.1652843
H   -0.9467734   0.4467309  -1.8624971
H   -0.9290673   0.6069759  -0.3577273
O   -3.0866523   2.7338123   4.3287413
H   -3.7909821   2.3962622   3.7757218
H   -3.5236281   3.3314646   4.9351364
O    0.5221211  -0.3712813   4.2254458
H    0.8932147   0.2821548   3.6029537
H   -0.3810265  -0.1252235   4.5010643
H    0.5452541  -1.2716152   3.8498803
61
   Energy =    -1140.317257      kJ/mol
O    3.2610331   1.5062754  -3.6792995
H    3.9892308   1.3076816  -4.2676361
H    2.4776284   1.3151118  -4.1946488
O   -3.4771805   2.5780984   1.8621161
H   -3.4199463   1.6276045   1.9577027
H   -4.1165791   2.8471505   2.5213822
O   -3.1703818   3.9055129  -0.7446882
H   -3.3814216   3.2564861  -1.4155664
H   -3.3618291   3.4653063   0.0832112
O   -1.9550541   0.2149603  -0.9576925
H   -2.3058399   0.0601794  -0.0808553
H   -1.3230550   0.9240851  -0.8412006
O    0.5597512  -1.4847472  -0.7777999
H   -0.2983944  -1.1238788  -0.9996363
H    0.4973116  -2.4111539  -1.0095827
O   -2.8700005  -0.2357530   1.8411391
H   -3.3533189  -0.9868196   2.1848739
H   -1.9555856  -0.4216325   2.0536137
O   -1.6329169   2.7900200  -4.7224957
H   -2.3536662   2.4459996  -4.1952180
H   -2.0568112   3.1533468  -5.4997721
O    1.4775642   1.6365410   3.2598015
H    1.5882697   1.8208206   4.1923445
H    0.7618467   2.2096247   2.9856215
O    3.2691438   2.3604415   1.0823826
H    3.0864445   1.6738739   0.4412140
H    2.7495711   2.1173285   1.8484057
O    2.7708240   4.1227479  -2.4790454
H    3.0283354   3.2937987  -2.8820123
H    1.8622300   4.2495634  -2.7514899
O   -3.5813097   1.7633867  -2.8418074
H   -4.4414041   1.3802416  -3.0129468
H   -3.1380598   1.1200044  -2.2891411
O    0.7087588   0.9859832  -4.8342368
H   -0.0570092   1.5599570  -4.8363864
H    0.5338512   0.3505168  -5.5280963
O   -0.5884674   3.1160011   1.8792292
H   -0.3852423   2.7897019   1.0028276
H   -1.5341967   2.9977391   1.9656093
O   -0.0566389  -0.6656406   2.0704411
H    0.3450067  -0.9308348   1.2432748
H    0.5435629  -0.0125496   2.4297199
O   -1.4706968   6.1388344  -1.1331646
H   -1.9487949   6.9617887  -1.2332628
H   -2.1494358   5.4870724  -0.9588923
O   -0.0152777   4.3299833  -2.8831409
H   -0.6098519   3.9504866  -3.5299136
H   -0.5372400   4.9997378  -2.4417391
O    2.5191158   0.6182364  -1.0207632
H    2.8371215   0.7474337  -1.9140895
H    2.0025161  -0.1861763  -1.0643070
O    0.1272809   2.2827284  -0.7836096
H    0.0948005   2.9425918  -1.4759799
H    0.9466458   1.8131225  -0.9384086
O    0.7004330   5.4939325   0.7227702
H    0.2393777   4.8177907   1.2188665
H    0.0499924   5.8207943   0.1015298
O    2.8176927   4.4986254  -0.0499194
H    2.8206147   4.3592605  -1.0157116
H    1.9828194   4.9074770   0.2467495
H    2.9949111   3.6670039   0.4288132
61
   Energy =    -1140.208419      kJ/mol
O   -1.5218636   0.4284755  -0.6915819
H   -0.8097284   0.8966237  -1.1269576
H   -2.2841395   0.5785074  -1.2503995
O    0.0719594  -1.7035166   3.0257932
H   -0.5514539  -1.0288329   2.7574479
H    0.8117030  -1.5976518   2.4279443
O   -0.2102796  -2.2228521  -0.4535326
H    0.0475493  -2.5150417  -1.3276040
H   -0.7370233  -1.4390448  -0.6085763
O    1.4626959  -2.2465727   5.4212987
H    0.7941939  -2.0762377   4.7580171
H    0.9809175  -2.2644842   6.2479909
O    3.9947657  -3.2629782  -0.4922771
H    3.3528771  -2.6628981  -0.1131542
H    3.4743057  -3.9993798  -0.8127226
O    0.8511420   1.6471189  -1.8434924
H    1.3719994   0.9242740  -2.1928547
H    0.9395639   2.3428009  -2.4946907
O    4.6848544  -3.3211060   2.3796371
H    4.5286865  -3.4556600   1.4451008
H    3.9352380  -3.7323848   2.8094932
O    1.0401300  -3.1927019  -2.9110916
H    0.6960342  -3.4462539  -3.7673396
H    1.3852072  -4.0051558  -2.5413733
O   -1.5386456   0.6363487   2.2052327
H   -1.6284536   0.6100477   1.2528178
H   -2.4343134   0.7343952   2.5277499
O    5.2779127  -1.0586779  -1.8498869
H    5.0531624  -1.9088881  -1.4724201
H    6.0756586  -1.2229289  -2.3523553
O    0.8537765  -4.5966466   1.0431004
H    1.2127180  -4.4250376   1.9134812
H    0.3474193  -3.8120256   0.8337596
O    2.5083375   1.5737445   0.5851989
H    1.9384503   1.7517523  -0.1627269
H    1.9803266   1.8049362   1.3491401
O    2.1920154  -1.3522133   0.8588330
H    1.4343552  -1.5685778   0.3157044
H    2.3292514  -0.4158477   0.7165762
O    5.0926041   0.4161869   0.6629567
H    4.2892751   0.9234070   0.5478847
H    5.2167174  -0.0294055  -0.1748348
O    2.1356413  -5.3851060  -1.3712301
H    1.6675059  -5.2854421  -0.5425156
H    2.2549674  -6.3298051  -1.4669177
O    2.9556499  -0.0468568   4.0919734
H    2.2742923   0.5341736   3.7543244
H    2.4786639  -0.7151903   4.5835688
O    2.3322594  -4.4414858   3.6450206
H    2.0673508  -3.8122319   4.3156280
H    2.3534615  -5.2827132   4.1008036
O    2.3810294  -0.6083744  -2.5886698
H    3.3162738  -0.7430492  -2.4369071
H    2.0346866  -1.4867430  -2.7447674
O    0.9739561   1.8216858   3.0430002
H    0.8466027   2.6432178   3.5170439
H    0.0876226   1.5143908   2.8537016
O    4.8208973  -0.8813620   2.7408480
H    4.0664498  -0.5492259   3.2630358
H    4.7477410  -1.8415976   2.5834271
H    4.9151653  -0.3908525   1.9025763
61
   Energy =    -1140.045873      kJ/mol
O    0.6998817  -1.0945558  -4.1952510
H    0.6715998  -0.2987404  -4.7260327
H   -0.2175304  -1.2861529  -4.0016100
O    0.1467647  -2.8535009  -1.0337020
H    0.9720810  -2.4685917  -1.3278944
H    0.3809556  -3.7386832  -0.7553890
O    2.3649220  -1.0623283  -1.9176576
H    3.2315591  -0.7102625  -2.1197494
H    1.9129612  -1.0851583  -2.7609022
O   -0.6471989  -0.5097618   0.6101416
H   -0.5140385  -1.3713305   0.2154026
H   -0.1608914   0.0903943   0.0451911
O    2.9958450   2.9454541  -0.0114707
H    3.7586659   2.3924046   0.1561356
H    2.3627133   2.3607229  -0.4275054
O    0.8667772   1.5241343  -5.5068393
H    1.0162529   1.7842814  -6.4155922
H    1.6445854   1.8282276  -5.0395140
O    0.7754028   3.0240231   1.9295219
H    1.5886008   3.0628661   1.4264797
H    0.7942300   2.1642651   2.3494181
O    4.8106805   0.4603907  -2.3936677
H    5.1321735   0.6613823  -1.5149779
H    5.5914711   0.1961398  -2.8798659
O   -1.9020052  -1.9809815  -2.9743502
H   -1.3113974  -2.3564156  -2.3215999
H   -2.3274138  -2.7381835  -3.3762506
O    2.6818934   4.8871457  -2.1353223
H    2.9208534   4.4253372  -1.3319033
H    3.1831712   5.7016626  -2.1016480
O    3.0641212  -0.6704554   0.9792241
H    2.6429763  -0.8299119   0.1347943
H    2.3487978  -0.4069363   1.5577753
O   -0.8412768   2.3809460  -3.3314812
H   -0.4011015   2.1265116  -4.1422587
H   -1.6263670   1.8344165  -3.3033730
O    0.8185641   1.3132987  -1.1617276
H    0.3170985   1.6712569  -1.8940182
H    1.3430657   0.6132731  -1.5499458
O   -0.1973523   4.5927519  -1.7070247
H    0.7313998   4.7756274  -1.8478345
H   -0.4213613   3.9549210  -2.3844042
O    5.2521616   1.0828645   0.4044936
H    5.9640693   1.1114570   1.0434155
H    4.6441198   0.4308009   0.7522716
O   -2.5237983   1.6677512  -0.0731832
H   -2.0873472   0.8829333   0.2576078
H   -2.7929938   1.4357123  -0.9617455
O    0.9185155   0.2753898   2.9177915
H    0.6972482  -0.0705986   3.7821896
H    0.2402085  -0.0728882   2.3394721
O    2.9236542   2.3108842  -3.7185194
H    2.9312825   3.1542798  -3.2663281
H    3.6125590   1.8031262  -3.2902167
O   -3.0901331   0.6555015  -2.7715906
H   -3.9620770   0.6711798  -3.1656963
H   -2.8082549  -0.2557093  -2.8496340
O   -1.0494351   3.5951648   0.3750267
H   -1.6272730   2.8333389   0.1803210
H   -0.3320756   3.3482969   0.9887345
H   -0.6951286   3.9898548  -0.4440413
61
   Energy =    -1140.033226      kJ/mol
O   -0.0905066   3.6332864  -2.9906740
H    0.3496220   4.3195103  -3.4919075
H   -0.9107791   3.4824356  -3.4599802
O   -5.3946532  -2.2680481   0.7546900
H   -5.8307921  -3.0332695   1.1289498
H   -5.7034731  -2.2350936  -0.1505147
O   -5.6275128   0.6573230   1.3899123
H   -6.0193133   0.8903543   0.5484611
H   -5.5864787  -0.2987306   1.3785548
O   -3.2236511  -1.7378233  -2.8241273
H   -2.8962981  -1.0590975  -2.2341930
H   -2.6615920  -2.4937064  -2.6550665
O   -1.9016857  -0.0336809  -4.8862319
H   -1.8599060  -0.3730153  -5.7800763
H   -2.3873125  -0.6994471  -4.3996384
O   -6.0366489  -1.6858054  -2.0666106
H   -6.5634997  -2.2209888  -2.6597871
H   -5.1471876  -1.7475699  -2.4143101
O   -4.1092017   2.5752803  -1.6579602
H   -4.9830676   2.2017298  -1.5454009
H   -4.0058400   3.1708988  -0.9160665
O   -0.1099534  -2.9543262   0.2745223
H   -0.9238435  -2.5866588   0.6184045
H    0.2608583  -3.4437313   1.0085745
O    1.0467420  -0.3333056  -0.3742423
H    0.8071226  -0.1352577  -1.2793449
H    0.7182134  -1.2201678  -0.2279700
O   -0.5547793   3.4246986  -0.1689364
H   -0.4311397   3.5669844  -1.1071897
H   -1.4382473   3.7472554   0.0079609
O   -6.5987536   1.1146404  -1.3788834
H   -7.4661199   1.3954333  -1.6698855
H   -6.5103244   0.2229339  -1.7148761
O   -2.5627122   2.7537371  -4.1260139
H   -2.4874825   1.8531478  -4.4408640
H   -3.1773026   2.7012186  -3.3943229
O   -2.5734916  -1.5697219   0.8851917
H   -3.4785049  -1.8789804   0.8511151
H   -2.5217520  -0.9040957   0.1995416
O   -1.4044808  -3.8851073  -2.2363722
H   -0.8794228  -3.7218754  -1.4530966
H   -0.9837326  -4.6359942  -2.6546916
O   -3.9420713   2.4485095   2.7789146
H   -4.5887926   1.8683301   2.3776732
H   -4.3064756   2.6548306   3.6394332
O   -3.2511071   4.2247735   0.5851410
H   -3.4560165   5.1362220   0.7928067
H   -3.4737572   3.7418463   1.3807914
O    0.1091423   0.6734988  -2.8546221
H    0.2242409   1.6168257  -2.9674845
H   -0.3857337   0.3984805  -3.6261880
O   -2.2329286   0.4504403  -1.0941734
H   -1.4700279   0.6449032  -1.6382487
H   -2.8258175   1.1872317  -1.2407080
O   -1.6342375   0.6522199   2.5376004
H   -2.0204561  -0.1138881   2.1136133
H   -2.3703983   1.2490801   2.6705535
O    0.1827113   1.4591318   1.0793104
H   -0.5380011   1.1431771   1.6563130
H    0.5115300   0.7460549   0.5000133
H   -0.0939636   2.2380158   0.5606809
61
   Energy =    -1139.936385      kJ/mol
O   -4.1520215   0.1835072   0.8675868
H   -3.7544216   1.0535792   0.8947943
H   -5.0624774   0.3437464   0.6201103
O   -2.7095930  -4.1312278   2.2494928
H   -3.2797445  -4.8766940   2.4367320
H   -2.4638956  -4.2421724   1.3312470
O   -1.8658769  -1.1696961  -0.3385305
H   -2.7358648  -0.8704530  -0.0750424
H   -1.9681732  -2.1110055  -0.4775389
O   -0.1228858  -3.3198248   3.4131103
H   -0.9509523  -3.7367010   3.1756836
H   -0.0840419  -2.5354412   2.8662239
O    2.1159740  -1.6566982   0.2589814
H    1.8379216  -2.4309604  -0.2299523
H    1.3487266  -1.4112647   0.7756487
O   -2.5321845   2.6153808   0.9848984
H   -1.8642634   2.3573551   0.3499532
H   -2.7190923   3.5307408   0.7774548
O    3.4342408  -2.0330839   2.8462532
H    3.2034429  -2.9105227   3.1506947
H    3.0981981  -1.9939579   1.9510461
O   -1.7546711  -4.1010153  -0.5078036
H   -0.8176502  -4.1981884  -0.6763279
H   -2.1771637  -4.5845188  -1.2174342
O   -3.3778505  -1.4009495   3.2189062
H   -3.2369201  -2.2897844   2.8933877
H   -3.6962116  -0.9149362   2.4584534
O    2.3493286   1.2431096  -0.0548626
H    3.0741136   1.5764124  -0.5834903
H    2.4608704   0.2927133  -0.0673762
O    2.6801771  -5.5596125   0.9664135
H    3.3597289  -6.2308128   0.9068257
H    2.6133491  -5.3686696   1.9017883
O   -0.8279252   1.6963364   3.1842826
H   -1.4626304   2.0767411   2.5774112
H   -1.3576465   1.3690744   3.9110193
O   -0.1003892  -0.8583295   1.8997882
H   -0.3167801  -0.0432354   2.3521684
H   -0.7682974  -0.9392462   1.2191984
O    1.9763126   1.7383600   2.7977194
H    2.1193640   1.6332260   1.8573288
H    1.0354728   1.8922970   2.8812362
O    1.1390836  -4.1799750  -0.9890717
H    1.6542884  -4.7251923  -0.3948046
H    1.4882284  -4.3766975  -1.8581226
O    0.3970122  -1.1355996   5.3154017
H    0.1507331  -1.9246880   4.8331805
H   -0.4177922  -0.6402533   5.3965017
O    2.3951207  -4.6365346   3.7417776
H    2.5044894  -5.0219281   4.6108930
H    1.5078816  -4.2779102   3.7486085
O   -0.5713749   1.4606193  -0.7423792
H    0.3681109   1.3931381  -0.5730746
H   -0.8712289   0.5533049  -0.7945273
O   -2.1992695   0.1933127   5.2571911
H   -2.7028791  -0.3657414   4.6658476
H   -2.8018146   0.3869856   5.9750222
O    2.4053058  -0.2457270   4.1984007
H    1.5948069  -0.5566095   4.6440791
H    2.8186216  -0.9590009   3.6762936
H    2.2278196   0.5397872   3.6473547
61
   Energy =    -1139.923602      kJ/mol
O    2.4872734   1.9013966  -4.3848723
H    2.9224620   2.0160834  -5.2294486
H    1.7117363   1.3772940  -4.5841459
O   -1.9332377  -0.2817363   3.0122045
H   -1.6253704  -1.1526627   2.7620923
H   -2.3511639  -0.4106284   3.8634247
O   -2.8943885   1.5657567   0.9401542
H   -2.6911690   0.9248459   1.6211729
H   -3.1656440   1.0389855   0.1886332
O   -1.1348144  -1.5597698  -0.8607676
H   -2.0139578  -1.2114373  -1.0078136
H   -1.1786118  -1.9626349   0.0061999
O    1.0348106  -2.0014566  -2.6916247
H    0.3100163  -2.0349965  -2.0676059
H    1.0464692  -2.8704802  -3.0922659
O   -0.7495227  -2.6540484   1.8519517
H    0.1861097  -2.5397151   1.6865090
H   -0.8355604  -3.5689529   2.1191568
O   -2.4380513   1.4419273  -3.6894163
H   -2.8580087   1.9173080  -4.4060055
H   -2.0450653   2.1250719  -3.1465289
O    3.1890011   0.2007285   2.5654421
H    3.6272593   0.3180864   3.4080619
H    2.3275454   0.5998093   2.6857739
O    3.7810745   1.7327129   0.1498076
H    3.5937675   1.1156199  -0.5572734
H    3.6572409   1.2240011   0.9508873
O    1.6410345   3.9120179  -2.4887366
H    1.9445025   3.2949987  -3.1543534
H    0.7101308   3.7151692  -2.3861688
O   -3.5612325  -0.0789120  -1.4447101
H   -4.4571300  -0.3721345  -1.6097537
H   -3.3141626   0.3950550  -2.2385382
O    0.1881012   0.2237545  -4.4862323
H   -0.6836607   0.5310179  -4.2382976
H    0.3371466  -0.5443377  -3.9351687
O    0.4999642   1.2033909   2.2893240
H   -0.2845021   0.7796042   2.6369860
H    0.4587114   1.0470454   1.3460820
O    1.9304928  -2.0222666   1.0425972
H    2.6074493  -2.5774261   0.6561012
H    2.4152946  -1.3685901   1.5461103
O   -2.1522802   4.3061733   0.7466258
H   -2.8315673   4.9390257   0.9788286
H   -2.5449272   3.4537219   0.9337255
O   -1.0665328   3.0951298  -1.7234761
H   -0.6318263   2.3658458  -1.2818581
H   -1.4888127   3.5849963  -1.0180955
O    2.9372504   0.1438325  -2.0458861
H    2.4894697  -0.6645456  -2.2946202
H    2.9256053   0.6782072  -2.8397119
O    0.4329958   0.8794560  -0.6067705
H    1.2456821   0.6959889  -1.0776548
H   -0.0765662   0.0731908  -0.6850913
O    0.6824074   3.9916396   1.4429024
H   -0.2115848   4.2510076   1.2207371
H    0.5874588   3.1330210   1.8547399
O    2.5150197   3.8119738  -0.1876005
H    1.7839040   3.9029144   0.4522317
H    3.0223779   2.9930692  -0.0321385
H    2.1898498   3.8585187  -1.1064497
61
   Energy =    -1139.809253      kJ/mol
O   -4.4125599   0.9371024  -4.3165390
H   -5.2699676   1.0653078  -4.7218372
H   -4.5619334   0.2715513  -3.6452860
O    3.3429378  -1.0062402  -0.4621985
H    4.2128173  -0.7685294  -0.1418013
H    3.1950873  -0.4248521  -1.2078387
O    0.8290466  -0.3122063   0.9899258
H    1.6770947  -0.4889197   0.5831850
H    0.7245729   0.6367592   0.9235870
O   -0.6070619  -2.9520416  -1.4093239
H   -0.8153466  -2.8177808  -0.4849632
H    0.3227646  -3.1784079  -1.4150036
O   -2.3879197  -3.0423294  -3.6439085
H   -2.7497095  -3.9107038  -3.8196506
H   -1.7832650  -3.1777758  -2.9145950
O    2.2356361  -3.3714462  -1.7868426
H    2.6941383  -2.6731759  -1.3198891
H    2.7486540  -4.1585186  -1.6046863
O   -3.7230540  -0.8451416   0.5137756
H   -4.4255114  -0.8580710   1.1635739
H   -3.0165153  -1.3510929   0.9146091
O    2.6185573  -0.1710746  -5.6142896
H    2.3416442  -1.0661789  -5.4194599
H    3.2812245  -0.2686724  -6.2978086
O    0.1526779   1.3798149  -5.5372622
H    0.9791468   0.9086352  -5.6411381
H   -0.5103957   0.6917799  -5.4844180
O   -2.6263625   2.8047468  -3.0027071
H   -3.2600250   2.2690539  -3.4795258
H   -2.5609269   2.3899638  -2.1427511
O   -1.2833306  -2.1713221   1.3615099
H   -0.5737902  -1.5291612   1.3557559
H   -1.1449155  -2.6741631   2.1639085
O   -4.2915021  -1.1228359  -2.3619600
H   -4.1500566  -1.1068726  -1.4156040
H   -3.7166336  -1.8194113  -2.6784411
O    2.3520529   0.4825000  -2.7380875
H    1.4351263   0.2109084  -2.7015517
H    2.6076490   0.3412974  -3.6494511
O    1.4491514  -2.5305018  -4.5080852
H    1.7348379  -2.8716522  -3.6608243
H    1.0260702  -3.2747784  -4.9357603
O    0.2306291   2.6387800   0.6488848
H    0.0608581   3.3040375   1.3155642
H   -0.6386728   2.3525008   0.3692247
O   -2.0607947   1.3489650  -0.5319491
H   -2.6739635   0.7407776  -0.1196586
H   -1.5244723   0.7986266  -1.1023324
O   -1.9171026  -0.4853418  -5.0194422
H   -2.7576859  -0.0385551  -4.9211946
H   -2.0987471  -1.3934117  -4.7780594
O   -0.4655048  -0.1986267  -2.4378921
H   -0.4777717  -1.0905428  -2.0912129
H   -0.9469671  -0.2556160  -3.2629967
O    1.2808403   3.1213845  -2.0398545
H    1.7710135   2.3136490  -2.1919892
H    0.9595663   3.0411984  -1.1419656
O   -0.3616618   3.1222909  -3.8918297
H   -1.2725167   3.0052530  -3.5619343
H    0.2820990   3.1346900  -3.1586149
H   -0.1335896   2.4412229  -4.5523712
61
   Energy =    -1139.651664      kJ/mol
O   -4.2904148  -1.5288965   0.9757277
H   -3.9093524  -0.6685430   0.8012729
H   -5.1785977  -1.4734144   0.6237274
O   -3.8536979  -2.9795895   3.4855444
H   -4.4612358  -3.7187093   3.5067780
H   -4.0500003  -2.5316166   2.6629649
O   -2.0512886  -3.0991135  -0.0916239
H   -2.8716204  -2.6497788   0.1108735
H   -1.8855652  -2.8924616  -1.0112336
O   -0.9412747  -3.4571737   3.7122507
H   -1.8975385  -3.4204979   3.7041543
H   -0.6752717  -2.9420218   2.9508623
O    2.1990696  -2.2958296  -0.4017785
H    1.9359272  -2.9723101  -1.0254623
H    1.4243890  -2.1576383   0.1428539
O   -2.8482565   0.9337893   0.3246772
H   -3.2174754   1.7526156  -0.0055531
H   -2.1642585   0.7080432  -0.3054313
O    3.0745040  -3.1151350   2.3179768
H    2.5160210  -3.8593437   2.5418101
H    2.9254404  -2.9763867   1.3828938
O   -0.9871038  -2.4696780  -2.7311199
H   -1.3419269  -2.5079967  -3.6190858
H   -0.2809050  -3.1155256  -2.7271972
O   -3.6303318  -0.8713700   5.5322228
H   -3.7857141  -1.5924412   4.9224983
H   -4.1914322  -1.0668120   6.2824361
O    2.2649516   0.5566418  -0.9454576
H    2.4427096  -0.3822217  -0.8926485
H    2.9642695   0.9020997  -1.4999525
O   -0.0321121  -5.2173794   0.2151688
H    0.3264046  -5.2615444   1.1013779
H   -0.7711734  -4.6134808   0.2854978
O   -0.7507575   0.8747721   2.3785681
H   -1.0596428   0.9402986   3.2819769
H   -1.5272118   1.0481769   1.8466840
O   -0.0236961  -1.7960341   1.4708050
H   -0.7217372  -2.0796147   0.8807442
H   -0.2660055  -0.9036009   1.7171797
O    2.0451391   0.8893318   1.9479624
H    1.1059089   1.0469260   2.0421010
H    2.1853864   0.8346532   1.0028740
O    1.1531251  -4.3689446  -2.2355525
H    1.6380693  -5.0402977  -2.7150996
H    0.7998663  -4.8270906  -1.4732128
O    0.6170513  -1.3267268   5.0148356
H    0.0082767  -0.5998002   5.1445376
H    0.0645046  -2.0538962   4.7288845
O    1.2054548  -5.2600076   2.9586856
H    1.3680684  -6.0281080   3.5058875
H    0.4926201  -4.7982168   3.3996700
O   -0.7055732   0.0844410  -1.3319064
H   -0.7224846  -0.7108696  -1.8639274
H    0.2223637   0.3090946  -1.2662159
O   -1.3681725   0.8014135   5.1886539
H   -1.3378926   1.5198113   5.8201909
H   -2.1763622   0.3331405   5.3969828
O    2.4980754  -1.0035238   3.4633699
H    1.7477573  -1.1204595   4.0761785
H    2.7091446  -1.8351601   2.9985942
H    2.3311502  -0.2776152   2.8329904
61
   Energy =    -1139.618599      kJ/mol
O    2.0918020   1.6229918  -4.4127738
H    1.2056797   1.2714927  -4.4969576
H    2.4128818   1.6813980  -5.3124113
O   -2.0052354  -0.2771987   2.9595298
H   -2.4307029  -0.5982058   3.7543777
H   -1.6786876  -1.0660809   2.5272305
O   -2.9171566   1.5611686   0.8409313
H   -2.7303929   0.9559611   1.5583534
H   -3.1350694   0.9952286   0.1006089
O   -0.7923986  -1.3617890  -1.6838430
H   -0.4380126  -0.5568173  -1.3066394
H   -0.0301106  -1.9291926  -1.7970742
O    1.9237556  -2.5885163  -1.6376474
H    2.2803856  -3.3845999  -2.0312426
H    2.1231773  -2.6720520  -0.7053900
O   -0.7421361  -2.2807243   1.3339896
H    0.2073147  -2.3878310   1.3880512
H   -0.9104362  -2.0981695   0.4097601
O   -2.9993937   1.9833647  -3.4264539
H   -3.3531662   1.3003430  -2.8570880
H   -3.7453479   2.2637397  -3.9563533
O    3.1296306   0.0073707   2.5168149
H    3.5416586   0.1839143   3.3623423
H    2.2628909   0.4074201   2.5844460
O    3.8315062   1.6747289   0.1879205
H    3.6789136   1.1483488   0.9724527
H    3.5886182   1.0996664  -0.5374483
O    1.7173106   3.8027778  -2.4827688
H    0.7630048   3.7735996  -2.4171909
H    1.9312647   3.1552249  -3.1541481
O   -3.4747756  -0.1895247  -1.5350048
H   -2.6968722  -0.7403270  -1.6206457
H   -4.2036041  -0.8085334  -1.4964232
O   -0.5201680   0.5016419  -4.1994339
H   -1.3227704   1.0130751  -4.0988518
H   -0.6102825  -0.2122349  -3.5684738
O    0.4932036   1.1139144   2.2488590
H   -0.2975213   0.7050331   2.6001731
H    0.3919014   1.0545920   1.2990854
O    2.2500030  -2.5315194   1.2562348
H    2.6076891  -3.2593233   1.7643818
H    2.6044541  -1.7484695   1.6770061
O   -2.0457567   4.2599973   0.6968627
H   -2.7066410   4.8828564   0.9987398
H   -2.4424837   3.4010921   0.8408798
O   -1.0199180   3.4251722  -1.8948257
H   -1.7408441   3.0535358  -2.4027658
H   -1.4405943   3.8029635  -1.1227141
O    2.7517581   0.2031347  -1.9758984
H    2.6665205   0.5272310  -2.8723065
H    2.5829262  -0.7364111  -2.0437265
O    0.3489899   1.1577576  -0.6302755
H   -0.0746199   1.8951486  -1.0692065
H    1.1464918   1.0036874  -1.1363431
O    0.7519220   3.9509089   1.4822005
H    0.6617199   3.0892118   1.8886398
H   -0.1392246   4.1908617   1.2289584
O    2.5649485   3.7611726  -0.1741401
H    3.0751049   2.9463162  -0.0070023
H    2.2377917   3.7924342  -1.0929311
H    1.8348477   3.8598599   0.4657030
61
   Energy =    -1139.441865      kJ/mol
O   -2.9902765  -1.0496188   1.9967673
H   -2.3483094  -1.0255602   2.7060984
H   -2.7783825  -1.8450690   1.5086985
O   -0.5389781  -3.9261702   2.8236111
H   -1.1081107  -3.9188135   2.0542704
H   -0.7303502  -4.7585684   3.2552837
O   -2.0634726  -3.4242560   0.4204407
H   -2.6568740  -3.6056088  -0.3081451
H   -1.3759452  -2.8784282   0.0393512
O    1.9582171  -3.0600165   1.5880285
H    1.2330983  -3.4926638   2.0384398
H    2.3514730  -3.7478592   1.0513037
O    0.4230456  -2.7362678  -3.0650484
H    0.2536699  -2.4130811  -2.1803375
H   -0.1090595  -3.5284664  -3.1367199
O   -3.1589535   0.9196103  -0.0675693
H   -3.9020195   1.5163324   0.0197626
H   -3.2538834   0.3100407   0.6640484
O    3.1823828  -2.5515518  -2.0666226
H    3.2643666  -3.3222103  -1.5051822
H    2.3465757  -2.6711348  -2.5171529
O   -3.5662397  -3.6287914  -2.1687760
H   -4.5080846  -3.6971785  -2.3240261
H   -3.3684422  -2.7017059  -2.3000766
O   -0.7300225  -1.2517530   4.0355769
H   -0.6034747  -2.1568627   3.7516519
H   -0.9763908  -1.3220916   4.9576433
O   -0.3212184  -0.1169571  -4.0859062
H   -0.2992580   0.0178447  -5.0331112
H   -0.0269744  -1.0195990  -3.9654520
O    0.5265917  -6.0717665  -0.8576505
H   -0.0819366  -5.8038933  -1.5459734
H    0.2838462  -6.9765615  -0.6620184
O   -0.2788910   1.0818403   0.1912876
H   -1.2335024   1.1494294   0.1916351
H   -0.0317446   1.1750265   1.1111171
O    0.2127510  -1.7392271  -0.3798608
H    0.8275018  -2.0716216   0.2739332
H    0.0669936  -0.8270488  -0.1297872
O    1.4119305   1.1092465  -2.0768226
H    0.8859445   0.7655692  -2.7986785
H    0.7865736   1.2351651  -1.3634331
O   -1.2598526  -5.1446777  -3.0093484
H   -2.1066603  -4.7426791  -2.8165659
H   -1.4138674  -5.6599032  -3.8009754
O    2.9289894  -0.4118805   1.3706811
H    2.3067611   0.1174563   1.8691646
H    2.6955622  -1.3161687   1.5795490
O    3.0814486  -4.9108974  -0.3512450
H    3.7789581  -5.5631816  -0.2891397
H    2.3006033  -5.4158629  -0.5773902
O   -2.6399125  -0.9414116  -2.3032942
H   -1.9740050  -0.5548450  -2.8716117
H   -2.8121694  -0.2691218  -1.6443517
O    0.7929406   0.9200807   2.8741994
H    0.3072509   0.2560116   3.3630440
H    0.9387920   1.6238647   3.5060749
O    3.1788249  -0.2934641  -1.0801600
H    3.1911223  -1.1921648  -1.4601225
H    2.4847200   0.2556921  -1.4910511
H    3.0815120  -0.3202096  -0.1095929
61
   Energy =    -1139.334441      kJ/mol
O   -0.8572251   3.7119777  -4.3315036
H   -0.9679319   4.0524464  -5.2190148
H   -1.1786740   2.8117964  -4.3783606
O   -0.4582201  -0.6841321   3.7804201
H    0.2715499  -1.2711093   3.5835835
H   -0.5633363  -0.7425323   4.7298363
O   -2.6179998  -0.2218154   1.8888820
H   -2.4475173  -0.8135625   1.1563370
H   -1.9864974  -0.4821394   2.5591711
O    0.8186991  -0.9018859  -0.5147532
H    0.4165498  -0.0390886  -0.4162241
H    1.6200209  -0.8536597   0.0062160
O    1.1631524  -0.1624581  -3.3479555
H    1.1520867  -0.5702343  -2.4822492
H    1.6627993  -0.7702507  -3.8927421
O    1.7713926  -2.2070618   2.8480623
H    2.2820356  -2.9328691   3.2062504
H    2.4026624  -1.6975253   2.3403988
O   -3.4949314  -0.3143779  -2.1726970
H   -4.2396460  -0.7842232  -2.5475262
H   -3.0453980  -0.9669306  -1.6360910
O    3.0804708   2.4143959   1.7740998
H    3.5439966   2.8518359   2.4879914
H    2.2050933   2.2480138   2.1232165
O    1.8208767   4.2055255  -0.2471105
H    1.7863531   3.6755271  -1.0432016
H    2.2842928   3.6573289   0.3858012
O   -1.9297107   4.5957356  -1.7915596
H   -1.6018070   4.3987739  -2.6687919
H   -2.5112181   3.8647320  -1.5833912
O   -1.9046589  -1.9938900  -0.4229490
H   -1.9419470  -2.9399650  -0.2836545
H   -0.9695204  -1.7934278  -0.4573301
O   -1.5007259   0.9611515  -3.9681779
H   -2.1632200   0.5233679  -3.4340446
H   -0.6959213   0.4710722  -3.8009560
O    0.3667883   1.7036758   2.3394612
H    0.0760322   0.9228417   2.8102163
H    0.0154172   1.5954984   1.4558962
O    3.3053172  -0.4836651   1.0489402
H    4.1727868  -0.6841883   0.6980295
H    3.3448474   0.4470151   1.2683096
O   -3.8959498   2.3068883   1.9354083
H   -4.7156795   2.3085435   2.4292624
H   -3.5583099   1.4169266   2.0344976
O   -3.3306433   2.2854698  -0.9262396
H   -3.5659679   1.4345226  -1.2955124
H   -3.6767520   2.2635934  -0.0342858
O    1.2628784   2.6616594  -2.5582080
H    1.3977715   1.7809354  -2.9074649
H    0.7041834   3.0927905  -3.2046112
O   -0.5040062   1.6859446  -0.4148132
H   -1.4299248   1.8482369  -0.5942207
H   -0.0443856   2.0703266  -1.1610374
O   -1.4950480   3.9910288   2.1559628
H   -2.3519876   3.5690374   2.0974047
H   -0.8958835   3.2844153   2.3958595
O   -0.4830994   5.0079671   0.1453033
H   -1.0365385   4.8598761  -0.6446079
H   -0.8859585   4.6101990   0.9400805
H    0.4260665   4.6814631   0.0074700
61
   Energy =    -1139.327947      kJ/mol
O   -3.9761663  -2.1352893  -1.4770841
H   -4.5750519  -2.4534085  -2.1523525
H   -3.4588913  -1.4594193  -1.9146657
O   -3.3184374  -4.0930820   2.6271622
H   -3.7199168  -4.9263973   2.8726233
H   -2.4430587  -4.1261488   3.0124802
O   -1.9058241  -3.4971314   0.0666148
H   -2.5925446  -3.1686933  -0.5133806
H   -2.3790493  -3.8903425   0.7996184
O   -2.7455474  -1.3596263   4.2600447
H   -2.2817193  -1.3452108   3.4230818
H   -3.4150254  -2.0347880   4.1513843
O    1.5381563  -1.1397950   2.1480929
H    1.7861846  -2.0636328   2.1188210
H    0.5996083  -1.1376316   1.9610786
O   -2.1869750  -0.0865502  -2.4496927
H   -2.1047682   0.3646106  -3.2896613
H   -1.2927069  -0.3456706  -2.2283502
O    0.7934252   0.3173441   4.5575746
H    0.4208984  -0.3537514   5.1291566
H    1.1634893  -0.1719631   3.8230800
O    0.8099819  -3.7844926  -0.7491346
H    0.9174635  -4.3679385  -1.5000606
H   -0.1250854  -3.8215426  -0.5488153
O   -4.8120707  -1.8234742   1.3346614
H   -4.6225801  -1.9368782   0.4034879
H   -4.4153322  -2.5864435   1.7545754
O    2.1516483   0.8794891   0.1749228
H    2.1623575   0.2380487   0.8850570
H    3.0603863   1.1703203   0.1010047
O   -0.6294086  -3.9406978   3.5581436
H   -0.4136579  -3.4041509   4.3206529
H    0.2031883  -4.0508523   3.0993412
O   -2.3814977   1.2348227   0.1527400
H   -2.4571057   0.9031825  -0.7417708
H   -3.2821885   1.2624230   0.4749908
O   -1.3284337  -1.0447491   1.6974683
H   -1.4946850  -1.8100329   1.1474207
H   -1.6611066  -0.3063661   1.1875952
O   -0.0689183   2.4391512   1.2438815
H   -0.8182676   2.0982837   0.7558895
H    0.6875357   1.9926036   0.8641132
O    1.8639440  -4.0528934   1.9580996
H    1.6324300  -4.1242775   1.0322720
H    2.6148810  -4.6367909   2.0630214
O   -3.0071302   1.5189803   3.8547070
H   -3.0228893   0.6017683   4.1273335
H   -3.6232735   1.5623010   3.1237200
O   -0.4452258  -1.9789689   5.9160540
H   -1.3107923  -1.7606592   5.5711093
H   -0.5890134  -2.1215724   6.8513831
O    0.3562517  -0.8823433  -1.4811243
H    0.9849251  -0.3282069  -1.0190054
H    0.6160026  -1.7762012  -1.2588657
O   -4.8744898   1.0514133   1.6157500
H   -5.7630095   1.3943394   1.5220179
H   -4.9791485   0.1009444   1.5769340
O   -0.6256042   2.0927474   3.6142997
H   -0.3862441   2.2440211   2.6804857
H   -1.5752096   1.8887937   3.7083111
H   -0.0720062   1.3954735   4.0137043
61
   Energy =    -1139.233435      kJ/mol
O   -2.9443421   2.2765265   0.0160295
H   -2.8313754   1.5071678   0.5738620
H   -3.6313365   2.7854626   0.4459992
O    2.0571086  -4.2235964  -2.0861185
H    1.1927785  -4.6293710  -2.1503959
H    2.6641955  -4.9065828  -2.3704183
O    2.5441778  -2.3815196   0.1578600
H    2.4345224  -3.0427286  -0.5252429
H    1.9099414  -2.6256388   0.8316562
O   -1.4756683  -2.8176810  -0.2714702
H   -1.2802361  -3.5855053  -0.8082229
H   -0.9927757  -2.1044951  -0.6886416
O   -3.8503493  -1.9512852  -2.0110602
H   -4.7264124  -2.2994320  -1.8462618
H   -3.3031661  -2.3491284  -1.3341831
O   -0.7550396  -4.9801556  -2.1858886
H   -1.1337197  -5.8490159  -2.3183059
H   -1.1266129  -4.4472003  -2.8885573
O    0.0621410  -0.2925794   3.0553616
H    0.1694412  -0.1354382   3.9932553
H    0.2275621  -1.2291391   2.9488587
O   -0.2227510  -1.1735459  -5.6299698
H    0.5003047  -1.3679940  -5.0339568
H    0.1374017  -1.3300559  -6.5026931
O   -0.9007744   1.4073298  -4.4454366
H   -1.6219142   1.1608996  -3.8665749
H   -0.6845039   0.6019798  -4.9149998
O   -0.2298424   3.0241768  -0.8191439
H   -1.1552296   2.9209348  -0.5981214
H    0.2311227   2.4803893  -0.1806632
O    0.3335884  -3.0218172   2.1056030
H   -0.3343039  -3.0924366   1.4238523
H    0.2738333  -3.8473403   2.5860113
O   -2.3737052  -0.2182891   1.3397967
H   -1.6551506  -0.2092852   1.9718170
H   -2.2886186  -1.0598910   0.8922279
O    1.5421927  -1.6315843  -3.3838014
H    1.7982574  -2.4928125  -3.0543047
H    0.9265390  -1.2986660  -2.7311245
O   -1.8780668  -3.0802325  -3.9823379
H   -2.5860280  -2.5944306  -3.5596812
H   -1.4561036  -2.4395610  -4.5544729
O    3.7354265   0.1806616  -0.0991158
H    4.6210075   0.2275694   0.2606024
H    3.4845381  -0.7374480   0.0007892
O    1.0866465   1.0597220   0.7196056
H    2.0043809   0.8244623   0.5844480
H    0.8559857   0.6545095   1.5553386
O   -2.7378704   0.6900824  -2.4132429
H   -3.2562628  -0.1035760  -2.2819916
H   -2.9848392   1.2606411  -1.6856988
O   -0.2121668  -0.4484054  -1.4348215
H    0.1695171   0.0703272  -0.7269479
H   -0.9986595   0.0342737  -1.6883988
O    2.7379051   0.9857091  -2.7255761
H    2.4868282   0.1145374  -3.0319607
H    3.1400145   0.8324177  -1.8707891
O    0.7847384   2.4636419  -2.9926824
H    1.5673841   1.8941788  -2.8687345
H    0.1334093   2.0464778  -3.5876027
H    0.3811770   2.7027298  -2.1370184
61
   Energy =    -1139.068386      kJ/mol
O    1.2692341  -0.0835820  -4.4326958
H    0.6587734   0.5859421  -4.1245945
H    1.4314552   0.1431245  -5.3481955
O    2.2912934  -4.6837409  -3.4741002
H    2.1090620  -5.5764338  -3.7669183
H    3.1969475  -4.5247353  -3.7393532
O    3.1466605  -0.4391129  -2.2099379
H    3.4546782   0.4287629  -1.9496152
H    2.6533202  -0.2865617  -3.0156641
O    1.5266282  -3.9727552  -0.7285605
H    1.7808593  -4.1943238  -1.6241749
H    1.3991232  -3.0244011  -0.7433328
O    2.1755572   0.3637630   1.9412555
H    3.1101823   0.5037994   1.7905340
H    1.8633655  -0.0538492   1.1387671
O   -0.5537287   1.7809993  -3.1596195
H   -0.0474564   2.1221120  -2.4226109
H   -1.0453434   2.5359409  -3.4824654
O    1.2745314  -2.2344999   3.0044674
H    1.8945891  -2.8593477   2.6290410
H    1.6499165  -1.3765544   2.8073208
O    3.9155798   2.1102509  -1.0017090
H    4.4502195   2.8287689  -1.3389679
H    4.3977372   1.7900760  -0.2395649
O    0.1176767  -2.7101830  -3.7775387
H    0.5048961  -1.8761657  -4.0427320
H    0.8408420  -3.3353366  -3.8229940
O    0.0777798   2.3448766   1.9850660
H    0.8219030   1.7792993   2.1906245
H    0.0378277   2.9629204   2.7146392
O    4.6204247  -1.7772661   0.0108338
H    4.1301795  -2.4706531   0.4521109
H    4.0863080  -1.5538703  -0.7511800
O   -1.6108362  -0.2364037  -1.3065463
H   -1.4185616   0.3887350  -2.0051760
H   -1.9673859  -1.0001202  -1.7598240
O    1.0352447  -1.0970566  -0.3765635
H    1.6561734  -0.7736263  -1.0290140
H    0.1812258  -0.8012884  -0.6912443
O   -1.7185966   0.0929874   1.4911790
H   -1.1890461   0.8605455   1.7063117
H   -1.7750128   0.1009107   0.5358750
O    5.0295399   0.7457099   1.2952243
H    5.0676635  -0.1393598   0.9332169
H    5.7858590   0.7985144   1.8792143
O   -1.2721839  -3.7240808   0.1775341
H   -0.3969215  -3.9603360  -0.1289795
H   -1.7374106  -3.4513263  -0.6130483
O    3.1963888  -3.9387188   1.6116409
H    3.5662681  -4.7723387   1.9016725
H    2.6410843  -4.1690878   0.8670482
O    1.0030183   2.4329056  -0.8966825
H    0.7149891   2.4962519   0.0137447
H    1.9578057   2.3949452  -0.8438497
O   -2.3527582  -2.8260902  -2.3935273
H   -3.0800980  -3.1598267  -2.9183587
H   -1.5937091  -2.8807230  -2.9737953
O   -1.0160964  -2.1884782   2.0856779
H   -1.1232093  -2.7869863   1.3224607
H   -0.1052160  -2.2181706   2.4343908
H   -1.2800319  -1.2763814   1.8607263
61
   Energy =    -1139.010162      kJ/mol
O   -3.8250601  -3.2491491  -0.6904440
H   -3.5611621  -2.6028240  -1.3450225
H   -4.4934479  -3.7752209  -1.1290298
O   -3.1164958  -3.9836200   3.9611361
H   -3.6132252  -4.5385149   4.5621377
H   -2.3043199  -4.4654424   3.8059950
O   -1.3380192  -3.8777523   0.6906212
H   -2.1635322  -3.8125164   0.2109089
H   -0.6973510  -4.1411872   0.0303200
O   -1.7264458  -1.3841449   4.2257478
H   -1.4853720  -1.3264845   3.3014048
H   -2.3131990  -2.1386443   4.2737335
O    2.1024184  -1.5533775   1.0390814
H    2.2828163  -2.4859377   1.1558691
H    1.1502152  -1.4834919   1.1044754
O   -2.7002830  -1.1885169  -2.4032818
H   -1.7645698  -1.3888015  -2.3899385
H   -2.8779252  -0.9338289  -3.3085047
O    1.8357707   0.1336546   3.4457894
H    2.0787449  -0.3952563   2.6861395
H    1.5808956  -0.5053508   4.1110428
O    0.9154969  -4.4141507  -1.0756269
H    1.1042466  -5.1151385  -1.6991980
H    1.5262330  -4.5642479  -0.3542924
O   -4.2833885  -2.1215121   1.9717747
H   -4.2123284  -2.5207404   1.1049308
H   -4.0100579  -2.8111767   2.5763443
O    2.1205423   0.2651667  -1.2162759
H    2.3606595  -0.2943308  -0.4779280
H    2.9572940   0.5488189  -1.5840248
O   -0.0266470  -4.3850760   3.2205978
H   -0.4659914  -4.0676715   2.4318760
H    0.2036739  -3.5910391   3.7025822
O   -2.2983066   0.7374024  -0.2240229
H   -3.0824753   0.8029109   0.3206232
H   -2.5665362   0.1959161  -0.9661123
O   -0.7899983  -1.1660268   1.4428651
H   -1.0430059  -2.0217276   1.0970119
H   -1.2673271  -0.5379421   0.9010920
O    0.2154392   1.9569093   0.2030683
H   -0.6317922   1.6141232  -0.0807416
H    0.8570640   1.4598081  -0.3039419
O    2.3845293  -4.4748095   1.4243678
H    3.1594614  -4.9333105   1.7485719
H    1.7236456  -4.6119453   2.1028056
O   -2.0480061   1.4598484   3.5359561
H   -2.0259534   0.6153064   3.9855267
H   -2.8071483   1.4028421   2.9560383
O    0.9123742  -2.1038067   5.1235533
H    1.0532828  -2.2326134   6.0613192
H    0.0045407  -1.8086406   5.0559778
O    0.0403896  -1.7753149  -2.0121107
H    0.4267240  -2.6110646  -1.7511138
H    0.7292185  -1.1314234  -1.8484958
O   -4.3382990   0.7371329   1.8306351
H   -4.4318495  -0.2090198   1.9396978
H   -5.2321686   1.0743366   1.8866897
O    0.2247986   1.8277852   2.6595833
H    0.2334739   1.8749234   1.6849611
H   -0.6780074   1.6805830   2.9993751
H    0.8422709   1.1468665   2.9870939
61
   Energy =    -1138.948681      kJ/mol
O   -5.5380433   0.0505811  -3.1950092
H   -5.9164086  -0.4133889  -3.9416166
H   -4.7811103  -0.4779941  -2.9429935
O    0.1154318   1.4519516   3.1048504
H   -0.0219235   0.5063236   3.1575040
H    0.8110138   1.6286627   3.7379303
O   -2.1660165   3.2685183   2.6191656
H   -2.9407929   2.8077470   2.9405106
H   -1.4331326   2.7027689   2.8613638
O   -3.2758138  -0.5161884   2.1210838
H   -2.4271283  -0.8829728   2.3681738
H   -3.7259471  -1.2331769   1.6748116
O   -4.7401596  -2.4080419   0.4215515
H   -5.3581410  -1.7069887   0.2154578
H   -5.2927830  -3.1616789   0.6276822
O   -0.5415216  -1.3602883   2.7970159
H   -0.3335538  -2.0676792   3.4070969
H   -0.3089976  -1.7095581   1.9369029
O   -6.4052014   2.4834429   1.2892986
H   -7.2406657   2.8319409   1.5997818
H   -5.9321077   2.2486081   2.0873501
O    1.3436793  -0.3323367  -1.6365317
H    1.1225856   0.3830867  -1.0405970
H    2.2553486  -0.1699323  -1.8780587
O   -0.9991636   0.1492145  -3.3193804
H   -1.6583905  -0.4271214  -2.9332352
H   -0.1972981  -0.0452836  -2.8345779
O   -4.2043004   2.6290100  -3.2377284
H   -4.4071706   2.9619349  -2.3637399
H   -4.6870964   1.8049375  -3.2982573
O   -4.5887156   1.6690503   3.4025022
H   -4.2157617   0.8459359   3.0874794
H   -4.7909876   1.5036423   4.3231419
O   -6.2086944  -0.0584178  -0.2468197
H   -6.1444216   0.1406968  -1.1806686
H   -6.3429414   0.7921038   0.1708428
O    0.1392829   1.5439298   0.1642897
H   -0.7915174   1.3504575   0.0546058
H    0.2679303   1.5728713   1.1121628
O   -0.1377535  -2.2413121   0.0999306
H    0.3917932  -1.6996989  -0.4849511
H   -0.0331182  -3.1308924  -0.2370407
O   -2.3442548   5.1716683   0.5225814
H   -2.2858778   6.0763177   0.8292617
H   -2.2292010   4.6431300   1.3120503
O   -4.4385044   3.4731906  -0.5583705
H   -5.1257334   3.3247980   0.0908961
H   -3.8878354   4.1544355  -0.1729872
O   -3.1858695  -1.1998762  -1.9444224
H   -3.5107654  -1.8903641  -1.3669102
H   -3.0726683  -0.4417873  -1.3714146
O   -2.7142054   1.1169811  -0.2447709
H   -3.2785756   1.8880332  -0.2978396
H   -2.9736392   0.6857119   0.5692022
O   -0.7313638   3.7977621  -1.4990820
H   -1.2637569   4.3422506  -0.9194778
H   -0.3129124   3.1648784  -0.9158086
O   -1.7488057   2.4962069  -3.3254219
H   -2.7233677   2.5391553  -3.3015463
H   -1.3531314   3.0174903  -2.6016187
H   -1.4341648   1.5726508  -3.3102251
61
   Energy =    -1138.808601      kJ/mol
O   -0.7504531   1.2018636  -0.9947061
H   -1.3235732   1.8941333  -0.6658485
H   -0.3936435   1.5533919  -1.8101606
O    0.2724937  -2.8101704   1.0460624
H   -0.4795408  -3.2030561   1.4887092
H    0.7399791  -3.5524095   0.6634531
O    0.4915368   0.0690592   1.3735936
H    0.2066379   0.4604537   0.5480669
H    0.5960591  -0.8611049   1.1742923
O   -2.1907124  -3.4194909   2.5525164
H   -2.0027178  -3.8109392   3.4053221
H   -2.1758458  -2.4762142   2.7133249
O   -1.7067315   0.0587440   5.5010997
H   -0.7639241   0.0241515   5.6616269
H   -1.7955388  -0.0959289   4.5608653
O   -2.5411133   3.0573702   0.3205784
H   -2.2220468   3.1497881   1.2180787
H   -2.8548058   3.9307166   0.0866677
O   -3.4999930  -2.2267659   5.7560865
H   -2.8912018  -1.4901668   5.8075285
H   -2.9376991  -2.9977154   5.6831921
O    1.1901837   1.9222035   3.4461772
H    1.0876603   1.3350519   2.6974495
H    1.8803881   2.5299346   3.1813526
O   -1.8862053  -1.5181293  -0.8849020
H   -1.2416447  -1.9952619  -0.3626595
H   -1.5078156  -0.6459254  -0.9941405
O   -3.3544569   2.4345272   5.3851667
H   -2.8207894   1.6856781   5.6502616
H   -3.5318734   2.9029748   6.2006001
O    0.6986618  -2.6445268   4.3071437
H    0.9727971  -1.8063319   4.6788027
H    0.8417554  -2.5475447   3.3658839
O   -4.2576920   0.8701686   1.2473313
H   -4.4853712   0.2562513   0.5493922
H   -3.8156805   1.5903984   0.7981697
O   -2.1096131  -0.5162889   2.6922786
H   -2.8055397  -0.0608145   2.2189071
H   -1.3049008  -0.2550446   2.2450193
O   -5.2843586   0.8409035   3.8775141
H   -4.9966912   0.9811828   2.9756158
H   -4.7147831   1.4042309   4.4010569
O    1.2287092  -0.0502025   5.5878235
H    1.3845339   0.6700017   4.9771879
H    1.8535319   0.0978543   6.2974198
O   -5.0218313  -2.7550519   2.0319072
H   -4.1508831  -3.1475217   2.0890720
H   -5.0278307  -2.3072777   1.1861451
O   -1.4580409  -4.2697757   5.2854133
H   -1.2035997  -5.0869813   5.7135326
H   -0.6302425  -3.8211176   5.1142207
O   -1.5994632   2.9915894   2.9944766
H   -2.1312468   2.8848858   3.7829382
H   -0.7242334   2.7055326   3.2552359
O   -4.7216788  -1.3768879  -0.5271364
H   -5.2043066  -1.5682709  -1.3310606
H   -3.8031819  -1.5067848  -0.7623840
O   -5.2890855  -1.5980025   4.1924895
H   -5.2033758  -2.0499719   3.3319297
H   -4.5895718  -1.8793651   4.8119258
H   -5.2977707  -0.6282571   4.0843040
61
   Energy =    -1138.590033      kJ/mol
O   -5.3286306   0.9326502  -0.0529397
H   -6.2303534   0.9573228  -0.3725311
H   -4.8448400   1.4956249  -0.6569739
O   -3.7026351  -1.6030136   3.4123629
H   -3.8040697  -1.6100017   2.4607782
H   -4.3877592  -2.1904884   3.7306860
O   -3.5631478  -1.2335603   0.6118239
H   -4.1857756  -0.6077468   0.2423062
H   -3.1429250  -1.6318285  -0.1501777
O   -1.6232218   0.0887899   4.5905290
H   -0.8796289  -0.4652286   4.8271389
H   -2.3426326  -0.5252136   4.4445867
O    1.1356799  -0.4069425   0.4852702
H    0.2839970  -0.0793919   0.7737112
H    1.3819531   0.1698618  -0.2375697
O   -3.4448733   2.4545762  -1.6834988
H   -2.9992450   2.8577027  -0.9386795
H   -3.5395810   3.1640697  -2.3187159
O    1.9991529   0.3651457   3.1793165
H    1.6484092  -0.2931639   3.7788652
H    1.8425898   0.0028774   2.3074789
O   -1.9189219  -2.2526139  -1.5370114
H   -2.0959067  -2.8694865  -2.2469380
H   -1.2155289  -2.6620622  -1.0335814
O   -4.7044004   1.4137894   2.8107011
H   -4.9535746   1.2552668   1.9004077
H   -4.4658431   0.5504237   3.1476600
O    1.4240124   1.6571749  -1.6238878
H    0.5878481   1.3429368  -1.9673042
H    1.9617025   1.8059268  -2.4014569
O   -0.9693086  -3.0696325   3.0968345
H   -0.7135604  -3.1193576   2.1759808
H   -1.8585838  -2.7164316   3.0798040
O   -2.1310060   3.1502070   0.8138932
H   -2.5873104   3.5791478   1.5375280
H   -1.9529403   2.2658926   1.1334740
O   -1.3850856   0.4413113   1.6386025
H   -2.0952910  -0.1011659   1.2962897
H   -1.4186149   0.3101097   2.5859742
O    0.7976340   3.3261269   0.6873780
H    1.0784706   2.8305160  -0.0816161
H   -0.1537440   3.3835217   0.6011400
O    0.1553418  -3.1498797   0.3211380
H    0.6392300  -2.3247987   0.3518764
H    0.8310675  -3.8204547   0.2232848
O   -0.9783239   2.8326173   4.2861301
H   -1.7759632   3.2942377   4.0281972
H   -1.2712980   1.9454622   4.4934304
O    0.7564297  -1.6285474   4.8701569
H    0.2845028  -2.2604649   4.3281084
H    1.1272410  -2.1518595   5.5804348
O   -1.1540903   0.5672264  -2.1153149
H   -1.9551524   1.0852643  -2.0392396
H   -1.4394089  -0.3363372  -1.9810862
O   -3.4913357   3.9595085   3.3195868
H   -4.0461528   3.1818240   3.2627015
H   -4.0569756   4.6299193   3.7022774
O    1.1271307   2.6655844   3.0407805
H    1.4812541   1.7596041   3.1181231
H    1.0204754   2.9259714   2.1064310
H    0.2904712   2.7624622   3.5335291
61
   Energy =    -1138.521493      kJ/mol
O   -1.1007463   2.4003773  -1.3219597
H   -1.2321877   1.6088308  -0.8003961
H   -1.9574533   2.8267970  -1.3303702
O    4.9378280  -2.5945250   0.8195988
H    4.0472954  -2.8280212   0.5582896
H    5.3399301  -3.4261085   1.0698671
O    4.6451297  -0.3014497   2.6930209
H    3.7280738  -0.3368527   2.9643256
H    4.7633193  -1.0777587   2.1460046
O    2.1533037  -2.6364633  -0.1652133
H    2.1976170  -1.7111716  -0.4054689
H    1.9204450  -3.0842577  -0.9782990
O   -0.8497442  -1.8338310  -2.5676369
H   -0.2295114  -2.5554768  -2.6695677
H   -1.6470768  -2.1404172  -2.9990496
O    1.3466323  -3.7573756  -2.7571490
H    1.7972777  -3.2812638  -3.4543488
H    1.4032766  -4.6761048  -3.0190258
O    1.7728473   0.0001929   3.3651999
H    1.1998022  -0.6777666   3.0076506
H    1.4737884   0.1156553   4.2669113
O    4.9354742  -0.5151352  -4.2614849
H    5.1435806  -0.5760326  -3.3293719
H    5.7863989  -0.4369038  -4.6923657
O    3.0094527   1.6839200  -4.0844523
H    2.1839944   1.2486185  -3.8723620
H    3.6364193   0.9690470  -4.1927147
O    1.4936960   3.5819970  -0.8196386
H    0.6043253   3.2905647  -1.0194844
H    1.6888645   3.1897848   0.0312022
O    0.2206984  -1.9932042   1.9491899
H    0.8264110  -2.3672439   1.3096137
H   -0.2462122  -2.7480674   2.3069988
O   -1.0949555  -0.2034727  -0.1320069
H   -0.7555785  -0.6942169   0.6162207
H   -1.0567173  -0.8218420  -0.8613961
O    5.1096120  -0.5661961  -1.3855828
H    4.1970055  -0.3296623  -1.2211068
H    5.3010433  -1.2460810  -0.7398569
O    2.4506129  -1.9868869  -4.7026939
H    3.3172678  -1.5890879  -4.6219692
H    2.2756871  -1.9913094  -5.6435620
O    5.2319147   2.3930025   1.9613689
H    5.1968063   1.4944965   2.2889444
H    5.7641268   2.8616961   2.6039635
O    2.3379705   2.0855626   1.4199995
H    2.0529305   1.4857792   2.1091029
H    3.2492765   2.2826387   1.6357159
O    0.5598054   0.6946059  -3.0713441
H   -0.0671355   1.3055662  -2.6846610
H    0.1034036  -0.1465438  -3.0753234
O    2.4078140   0.1939157  -0.8369050
H    1.7357755   0.4455518  -1.4700676
H    2.3220146   0.8329428  -0.1297034
O    5.3662878   2.3299957  -0.9146893
H    5.4278758   1.3853121  -1.0547997
H    5.3899302   2.4332095   0.0364360
O    3.4844891   3.2270221  -2.2183117
H    4.2256022   2.8988967  -1.6749235
H    3.2992243   2.6265710  -2.9648510
H    2.6865686   3.3759948  -1.6767255
61
   Energy =    -1138.405094      kJ/mol
O   -3.9104874   3.2573005  -2.3313488
H   -4.7183698   3.7151372  -2.5627853
H   -4.0806760   2.8956954  -1.4617921
O    2.4841064  -1.4814234   1.5967115
H    1.7124488  -1.9309657   1.9406702
H    3.2186260  -2.0426740   1.8443603
O    1.8051585   1.2564312   2.5934434
H    2.1699449   0.4206718   2.3031189
H    0.9982700   1.0198778   3.0504169
O   -1.2125284  -1.8942007  -0.1448316
H   -0.9712705  -0.9815004  -0.3017525
H   -0.8893040  -2.3631140  -0.9139204
O   -3.9318857  -0.9370738  -0.8824405
H   -3.1694973  -1.4354271  -0.5887414
H   -4.6415206  -1.5785795  -0.9096448
O   -0.1831861  -2.3568567   2.5194319
H   -0.4375551  -3.2174271   2.8519468
H   -0.5916592  -2.3034173   1.6556349
O   -2.3496410   2.2670084   2.5898396
H   -1.8929788   1.5728113   3.0646039
H   -2.8635733   2.7174386   3.2597929
O    1.7378051  -1.3046519  -3.6522704
H    2.0067356  -0.9718757  -2.7962402
H    2.5563473  -1.4075590  -4.1372963
O   -0.0324032   0.9642898  -4.2171390
H    0.5018146   0.1813555  -4.0849404
H   -0.8910307   0.7307903  -3.8648775
O   -1.1822751   4.1968925  -2.0581521
H   -1.0664603   4.0898703  -1.1142324
H   -2.0995908   3.9730178  -2.2139192
O   -0.7317620   0.2081530   3.8505718
H   -0.6397498  -0.6717330   3.4856258
H   -0.6946456   0.0796158   4.7981750
O   -3.9690143   1.8338250   0.1399703
H   -3.4613621   1.9105781   0.9475899
H   -3.9880861   0.8946163  -0.0427169
O    2.0358175  -0.2196626  -0.9923594
H    2.2217716  -0.6830129  -0.1759165
H    1.1518855   0.1277313  -0.8747456
O   -0.2835666  -3.1581046  -2.5463266
H    0.3923788  -2.6751223  -3.0213816
H   -0.4519514  -3.9293480  -3.0873270
O    2.2165846   3.6912250   1.2204315
H    2.2082432   2.9131298   1.7775218
H    2.7745127   4.3136200   1.6864703
O   -0.6315581   3.5001249   0.6274275
H   -1.1248569   3.2262242   1.4003996
H    0.2581307   3.6437146   0.9494324
O   -2.5472258   0.6944373  -2.9172834
H   -3.0845651   0.0706572  -2.4294145
H   -3.0512278   1.5078329  -2.9024248
O   -0.5862388   0.9125833  -0.7437983
H   -1.2551136   0.9881325  -1.4240557
H   -0.6253242   1.7463597  -0.2756737
O    2.4929144   2.6419617  -1.4906224
H    2.4516320   3.0665964  -0.6339822
H    2.4972738   1.7054175  -1.2938556
O    0.7029062   3.0534264  -3.1355762
H    1.4119656   2.9010074  -2.4827448
H    0.4286589   2.2198025  -3.5622439
H   -0.0579376   3.5121569  -2.7320062
61
   Energy =    -1138.269017      kJ/mol
O   -0.0430113  -2.0209872  -4.5923263
H    0.2864991  -1.1550440  -4.8319439
H   -0.3329391  -2.4044522  -5.4198211
O   -1.0773286  -3.4447179  -0.5117080
H   -0.3064252  -3.6326361  -1.0467276
H   -1.4078509  -4.3059161  -0.2568670
O    1.1662536  -3.5339644  -2.4260415
H    0.8274496  -3.1090052  -3.2137425
H    1.6213568  -4.3110400  -2.7499022
O   -1.0296500  -0.9443207   1.0015885
H   -1.0905788  -1.8210615   0.6228213
H   -0.4260859  -0.4757787   0.4253680
O    2.9397796   1.6356618   0.7021011
H    2.1825305   1.3203624   0.2091393
H    3.4636362   0.8513495   0.8642111
O    0.8453322   0.6979577  -5.1199757
H    1.6282324   0.8700312  -4.5971857
H    1.0292871   1.1028687  -5.9673592
O    0.7121889   2.4167242   2.4647499
H    1.5420831   2.1803428   2.0509254
H    0.4356402   1.6209862   2.9188128
O    2.7031581  -1.1798712  -1.5253064
H    2.3354535  -2.0364338  -1.7419745
H    3.1888765  -1.3259480  -0.7137705
O   -2.2308409  -1.6413924  -2.6330907
H   -1.9929427  -2.2489605  -1.9330075
H   -1.5530852  -1.7641567  -3.2974908
O    3.2157238   3.5286172  -1.5052687
H    3.3075513   3.0423038  -0.6861727
H    3.9010805   4.1954073  -1.4661725
O    2.6175275  -1.1805442   3.4329021
H    2.9271479  -1.3716358   4.3180407
H    1.7117859  -0.8954977   3.5522000
O   -0.7361786   1.9691515  -2.9980391
H   -0.3723381   1.5851628  -3.7955502
H   -1.6453198   1.6707506  -2.9815991
O    0.6081876   0.6281675  -0.7843686
H    1.2236145   0.0027603  -1.1664246
H    0.1749105   1.0287324  -1.5378073
O    0.3280075   3.9749950  -1.3075672
H   -0.0021113   3.4046691  -2.0015421
H    1.2802883   3.9095934  -1.3763806
O    4.1172003  -1.0793582   1.0039512
H    5.0316723  -1.3112251   1.1646680
H    3.6825991  -1.2217341   1.8446070
O   -2.5448792   1.4808617   0.2729351
H   -2.8885721   1.3493314  -0.6104822
H   -2.1953733   0.6260171   0.5238087
O   -0.1459006  -0.1393516   3.6134057
H   -0.5513047  -0.4707773   2.8123715
H   -0.8311747  -0.2137420   4.2772708
O    3.0106936   1.1135976  -3.3218470
H    3.0819134   0.3723449  -2.7207451
H    3.1373052   1.8839632  -2.7683512
O   -3.3971003   0.9297283  -2.4574835
H   -3.1542840   0.0097437  -2.5600502
H   -4.2788325   0.9872402  -2.8250322
O   -0.8464549   3.2057992   0.7209901
H   -0.2293726   2.8882960   1.4069834
H   -0.3686397   3.4960237  -0.0787899
H   -1.5173842   2.5301716   0.5075261
61
   Energy =    -1138.152940      kJ/mol
O    3.9431701  -3.1441856  -1.0092348
H    3.7639716  -2.5829494  -0.2550777
H    4.6717022  -3.6975502  -0.7283792
O   -0.0704362   3.3249588  -1.4966488
H   -0.2678922   4.2512479  -1.3593502
H    0.0882467   2.9809629  -0.6178213
O   -1.3745659   1.4920214  -3.4127382
H   -1.7207998   0.7032056  -2.9959134
H   -1.0729049   2.0350145  -2.6847201
O   -2.4455132  -1.0680146  -2.3072603
H   -3.4024305  -1.0561873  -2.3118027
H   -2.2115682  -1.1743250  -1.3854039
O   -0.2255860  -3.9845287   1.2811251
H   -0.6664244  -4.8241498   1.4097683
H    0.2281526  -4.0779527   0.4437217
O   -1.2678970  -1.3958108   0.2689287
H   -1.2731494  -0.8705462   1.0688791
H   -1.0348130  -2.2764864   0.5620733
O    1.0168982  -3.8221434  -1.2476746
H    0.6168312  -3.5734968  -2.0807247
H    1.9473728  -3.6296870  -1.3618186
O    3.0332430   3.5054576   1.1301507
H    2.1839134   3.0695450   1.1970140
H    3.0711820   4.0753657   1.8980157
O    4.4475209   1.1660298   0.2259710
H    3.9799564   0.4214163   0.6038407
H    4.0379337   1.9335426   0.6247361
O    4.1402803  -1.0962711  -3.0703968
H    4.1662784  -1.7953561  -2.4173612
H    3.2636983  -1.1552960  -3.4498323
O   -0.5933093  -2.9303921  -3.5813319
H   -1.3260187  -2.4166706  -3.2420998
H   -0.9941877  -3.5388078  -4.2017979
O    1.1039262  -2.1833444   3.0965151
H    0.6974853  -2.9020820   2.6127040
H    1.4812524  -2.5992881   3.8714133
O    0.6678149   1.8551403   0.9064215
H    0.8898690   1.1793662   0.2662084
H    0.2086847   1.3846952   1.6019300
O   -0.7047816   0.0923201   2.8011835
H   -0.1222975  -0.5998855   3.1132969
H   -1.2225782   0.3340163   3.5688559
O    0.7434201   1.4947473  -5.3080545
H    0.5593107   1.8534751  -6.1759654
H   -0.0883125   1.5622130  -4.8395243
O    1.4574586  -0.9451085  -3.9134607
H    0.7553423  -1.5886224  -4.0071296
H    1.1998619  -0.2241339  -4.4876477
O    2.9194668  -1.2128194   0.9540425
H    2.3913609  -1.5074096   1.6957784
H    2.2791128  -0.9636830   0.2879126
O    1.0858508  -0.2520809  -1.0681081
H    0.3020951  -0.7409379  -0.8179138
H    1.1762175  -0.4088390  -2.0078485
O    2.2961028   2.4716356  -3.0148945
H    1.5879087   2.7895088  -2.4551901
H    1.8601959   2.2022034  -3.8231288
O    4.2393017   1.2209665  -2.2253113
H    4.3103823   1.2389543  -1.2522699
H    4.2155485   0.3054647  -2.5621760
H    3.4677009   1.7324112  -2.5339245
61
   Energy =    -1138.056108      kJ/mol
O   -0.1100037  -1.3227239  -2.6835378
H   -0.1610890  -1.9123572  -3.4355845
H   -0.6830395  -0.5914243  -2.9130635
O    2.9853792  -1.3722916   0.9543988
H    2.8178819  -1.0043518   0.0869795
H    3.6612229  -2.0337723   0.8076690
O    2.0823090  -0.0228378  -1.3494037
H    1.4577279  -0.3550859  -1.9938888
H    2.4182096   0.7856368  -1.7359146
O    1.3939514   0.0216049   3.1270931
H    1.1242637   0.5228814   2.3577807
H    1.9628049  -0.6645728   2.7786433
O    1.3895417   3.9705931   1.5882833
H    2.2759773   3.8873584   1.9392181
H    1.1793010   3.0970705   1.2587254
O   -1.6276882   1.1105799  -2.9691067
H   -2.2042300   1.4235418  -3.6658891
H   -1.0499740   1.8510921  -2.7854244
O    0.0521456   3.6013372   4.1905124
H    0.5005501   3.8143928   3.3723486
H    0.6861005   3.0798302   4.6824299
O    3.0112502   2.7225366  -1.6781950
H    3.4039728   2.5098088  -0.8318103
H    3.7175513   3.1381968  -2.1723778
O    0.0124360  -2.3520288   0.0940748
H    0.0235800  -2.0602908  -0.8173065
H    0.8863526  -2.1429175   0.4233063
O   -0.7338345   5.1155132   0.0051494
H   -0.7814736   6.0696207  -0.0519529
H    0.0143445   4.9467853   0.5775220
O    3.9225401   1.6663070   0.8441267
H    3.7711142   0.7451027   1.0546118
H    4.0005020   2.0968846   1.6952296
O   -2.3165251   0.9366162  -0.1327286
H   -2.5133257   0.0494887   0.1674804
H   -2.2414331   0.8567225  -1.0834281
O    0.4693872   1.3631859   0.7454193
H   -0.4414028   1.2430150   0.4773301
H    0.9812044   0.9759102   0.0355517
O   -2.6589756   3.3405956   1.2915029
H   -2.0850678   3.9813600   0.8720960
H   -2.6392428   2.5827533   0.7074337
O    3.7939876   3.3375420   3.2229628
H    4.5047389   3.8731665   3.5748012
H    3.4214598   2.9007768   3.9886719
O   -1.5558227   0.0186980   3.4262476
H   -1.9133153  -0.5406836   2.7369418
H   -0.6117086  -0.1343580   3.3934810
O    2.2119559   1.8554425   5.2084690
H    2.3079803   1.4540356   6.0718942
H    1.9551874   1.1331041   4.6356267
O    0.1497920   3.1805329  -2.1535605
H    1.0936081   3.1173932  -2.0083855
H   -0.1466279   3.8349990  -1.5213734
O   -2.4982277  -1.6241520   1.2236980
H   -1.6993911  -2.0081265   0.8627619
H   -3.1102631  -2.3573469   1.2844366
O   -2.0048952   2.4333889   3.4841276
H   -1.2057939   2.8900611   3.8082777
H   -2.2892076   2.7866632   2.6200967
H   -1.8702064   1.4677073   3.4453505
61
   Energy =    -1137.938499      kJ/mol
O    2.5504222   0.0371722  -0.5213554
H    2.3016367   0.5051563  -1.3181916
H    3.5073320   0.0340054  -0.5342018
O   -5.9267411  -1.0292649  -1.7214490
H   -6.8537621  -1.2528967  -1.8018994
H   -5.4911706  -1.5735820  -2.3770773
O   -4.2252306   1.3753407  -1.7068789
H   -4.9023751   0.7008415  -1.7556372
H   -3.4254473   0.8967036  -1.4898433
O   -2.2435462  -0.3699723  -4.5892207
H   -2.5832349   0.5210287  -4.5081032
H   -2.9357819  -0.9240310  -4.2291098
O    0.3841407  -1.3068472  -4.1172519
H    0.7427504  -1.7200556  -4.9024328
H   -0.5032499  -1.0490843  -4.3661446
O   -4.0982004  -2.4249608  -3.4535376
H   -3.4295546  -2.8260778  -2.8986779
H   -4.2749543  -3.0806596  -4.1278287
O   -0.5975791   3.4160801  -3.1352610
H   -0.2685857   4.1982080  -3.5778564
H   -1.4062261   3.2003931  -3.5993950
O   -2.8239197  -4.0226614   1.1369890
H   -3.2708697  -4.6196146   1.7367672
H   -3.3981296  -3.2586922   1.0871372
O   -0.4464766  -2.3702618   1.4341896
H   -0.1442418  -2.3230925   0.5273928
H   -1.1838961  -2.9797357   1.4095849
O    0.8272089   1.4159082   1.3689308
H    1.4716322   1.0043044   0.7934726
H    0.3312133   1.9991748   0.7947881
O   -3.1404763   2.4812347  -4.1920346
H   -3.6449262   2.2470249  -3.4132360
H   -3.7796813   2.8841554  -4.7793363
O    1.2775606   1.1654676  -2.7808511
H    0.6853878   1.8947046  -2.9635968
H    0.9805836   0.4645233  -3.3607933
O   -3.9781192  -1.4262579   0.4689930
H   -4.6919507  -1.3722813  -0.1661309
H   -3.2106316  -1.1073284  -0.0054518
O   -2.0760855  -3.4996755  -1.7261188
H   -2.3119156  -3.8219830  -0.8564330
H   -1.2245934  -3.0804137  -1.6035137
O   -3.7063017   3.0785945   0.6310796
H   -4.0932911   2.6488228  -0.1314076
H   -4.3124425   3.7894383   0.8387950
O   -0.9577699   2.7987809  -0.3392264
H   -0.8729318   3.1572083  -1.2225064
H   -1.8126588   3.1052161  -0.0373759
O    0.4459039  -1.9086820  -1.3145992
H    0.4839487  -1.8208454  -2.2668012
H    1.2000978  -1.4119950  -0.9978268
O   -1.7457757   0.0195843  -0.7861196
H   -1.0084518  -0.5242804  -1.0625540
H   -1.3659343   0.8875333  -0.6510779
O   -3.0943276   0.7047177   2.2960261
H   -3.5497370   0.0460197   1.7720313
H   -3.2735382   1.5319667   1.8494906
O   -0.7684514  -0.1322622   2.4186567
H   -0.1340239   0.4872190   2.0113112
H   -1.6827142   0.2023770   2.3528866
H   -0.6892000  -1.0252445   2.0333158
61
   Energy =    -1137.837756      kJ/mol
O    1.1721599  -4.0710223  -1.4235489
H    1.6983863  -4.8275068  -1.1653471
H    1.0092214  -3.6019997  -0.6054291
O   -2.1688133   3.8609129  -1.4210649
H   -2.1325322   3.8324845  -2.3769555
H   -2.6301430   4.6756286  -1.2229122
O   -2.0213920   3.3415858  -4.3414516
H   -2.4103980   2.4861687  -4.1603789
H   -2.6025931   3.7364245  -4.9911892
O   -2.9783753   0.8216061  -3.4624758
H   -2.9484295   0.7745989  -2.5070990
H   -2.7935484  -0.0715508  -3.7522362
O   -3.1045388  -1.8203230  -0.5685195
H   -2.5577375  -2.2973777  -1.1924414
H   -2.8676583  -0.9018589  -0.6956513
O   -2.4526483   1.1244095  -0.5295127
H   -2.4254336   2.0592986  -0.7322266
H   -2.4166222   1.0852671   0.4260088
O   -1.6059498  -3.6264308  -2.4026162
H   -0.7044280  -3.8019275  -2.1337096
H   -2.0409626  -4.4773624  -2.3523124
O    0.5049375   1.8838658   2.0801271
H    0.7552774   2.3735668   2.8633092
H   -0.3491146   1.5091257   2.2946407
O    2.3634493  -0.1355106   1.0292063
H    1.7841445  -0.8968423   1.0543300
H    1.8310167   0.5821249   1.3717936
O    2.5245017  -1.8395024  -2.7848234
H    2.1213007  -2.6018359  -2.3699405
H    1.8465498  -1.4969473  -3.3669647
O   -2.1365045  -1.7539718  -4.5359788
H   -2.5769774  -2.1635888  -5.2803233
H   -1.9987435  -2.4695519  -3.9156416
O   -2.2675626  -2.1951475   2.1587046
H   -2.6902812  -2.2020328   1.3001518
H   -2.7209966  -2.8766330   2.6545134
O    0.5550173   3.4456542  -0.4113017
H   -0.3484954   3.6323877  -0.6655588
H    0.4773331   2.9577787   0.4083287
O   -2.1444027   0.7163442   2.3607161
H   -2.2071991  -0.2367663   2.4197763
H   -2.7957354   1.0384416   2.9835085
O    0.6799339   2.3167487  -4.8385732
H   -0.1666609   2.7564682  -4.7625777
H    1.0966935   2.7284331  -5.5953286
O    0.4531836  -0.4939324  -4.1881173
H    0.4823232   0.3957254  -4.5395588
H   -0.3871903  -0.8417657  -4.4858338
O    0.3342407  -2.2758529   0.6877811
H    0.0993086  -1.6374918   0.0146144
H   -0.4463385  -2.3427677   1.2373897
O   -0.0132385  -0.2725275  -1.3137777
H    0.0705683  -0.2592469  -2.2670097
H   -0.7168423   0.3485131  -1.1264236
O    2.2090458   2.2003513  -2.3576022
H    1.6381695   2.6468725  -1.7326460
H    1.7389417   2.2503597  -3.1896795
O    3.0356019   0.1237634  -1.3491035
H    2.6879836   0.9412190  -1.7529767
H    2.7320320   0.0271712  -0.4267690
H    2.8054960  -0.6605867  -1.8820499
61
   Energy =    -1137.804014      kJ/mol
O    1.2217814   2.0721382  -5.4983987
H    1.5167544   2.7262883  -4.8652085
H    1.1931432   2.5413723  -6.3319757
O   -0.0141337  -2.1237598  -5.1770157
H   -0.0690738  -2.5904959  -6.0106765
H    0.8617650  -1.7382076  -5.1755310
O    2.3646990  -0.4829120  -4.7450039
H    2.1047918   0.3791311  -5.0693205
H    3.3174122  -0.4332230  -4.6693746
O   -0.3193109  -2.5427973  -2.2506786
H   -0.4113956  -2.6067604  -3.2010892
H    0.3631336  -1.8847743  -2.1198099
O    3.8448507  -1.0346277  -0.1167049
H    4.5608723  -1.3812570  -0.6486941
H    4.1536462  -0.1754279   0.1701265
O    2.1513149   3.6860030  -3.2545694
H    2.1689714   4.6266789  -3.0794460
H    1.4975682   3.3413128  -2.6465767
O    1.7052464  -2.3762091   1.1477078
H    2.5053519  -2.0239219   0.7583800
H    1.4933984  -3.1394754   0.6106826
O    5.1696420  -0.2311171  -3.9834125
H    5.4026742  -0.9542592  -3.4015081
H    5.9372782  -0.1172902  -4.5434387
O   -1.1887857   0.5902238  -4.5505773
H   -0.9457677  -0.3013303  -4.7994240
H   -0.4708688   1.1336278  -4.8748591
O    4.2618261   1.7541421   0.5923434
H    4.9198537   2.2636554   1.0648339
H    4.3987027   1.9802531  -0.3274337
O    3.4820888  -4.2295908  -2.3836113
H    2.7195955  -4.3894257  -1.8278165
H    3.5537007  -5.0160804  -2.9241268
O    0.2938425   2.1491058  -1.6352778
H    0.6546544   1.2771320  -1.7944251
H   -0.6461420   2.0505487  -1.7855004
O    1.6365015  -0.4162829  -1.9157864
H    2.4082640  -0.5723011  -1.3718267
H    1.9708459  -0.4189716  -2.8124792
O    1.3818218   1.6555921   1.0416171
H    1.0561089   1.9865312   0.2048127
H    2.3345315   1.6976746   0.9614643
O    5.6048625  -2.3502577  -2.0408720
H    6.4103671  -2.8007257  -1.7877078
H    4.9647295  -3.0518844  -2.1583499
O   -1.6450982  -0.7203456  -0.3735751
H   -2.0173546  -0.0054495  -0.8895209
H   -1.3690278  -1.3663558  -1.0234268
O    1.0475052  -4.5617585  -0.6899294
H    0.5157980  -5.3064067  -0.4095050
H    0.4494555  -4.0208734  -1.2053235
O    4.4130417   2.0377657  -2.2211036
H    4.6559702   1.3631396  -2.8549148
H    3.7383165   2.5514323  -2.6646616
O   -2.5154159   1.4018039  -2.1711361
H   -3.3658016   1.8209857  -2.3014511
H   -2.2417829   1.1369330  -3.0490994
O    0.1514616  -0.4726028   1.2858972
H   -0.5665355  -0.5383919   0.6283734
H    0.7515781  -1.2402633   1.2335209
H    0.6406173   0.3667116   1.1938997
61
   Energy =    -1137.716303      kJ/mol
O    1.4407595  -4.4106533  -2.1622737
H    1.3105146  -5.3573677  -2.1110943
H    0.5652784  -4.0563388  -2.3166936
O    1.3965499   4.5865959  -2.4044727
H    1.3650346   5.5378080  -2.3042050
H    0.8895047   4.2508332  -1.6655411
O    0.3305723   2.6418228  -4.3884675
H    0.6094087   3.3868530  -3.8564604
H   -0.2584245   2.1475946  -3.8186672
O   -1.0620152   0.7964061  -2.3974198
H   -1.5273617   0.2808395  -1.7390164
H   -0.1724589   0.4435266  -2.3933067
O   -1.9657785  -1.1212545  -0.3393083
H   -1.3135217  -1.1024208   0.3607328
H   -2.8010970  -1.2318982   0.1144011
O    0.0656650   2.9360749  -0.4582987
H    0.6034634   2.4220988   0.1437418
H   -0.3875107   2.2833474  -0.9916183
O   -0.9349397  -2.9098484  -2.4774653
H   -1.2165841  -2.4470362  -3.2663459
H   -1.3339711  -2.4213570  -1.7577422
O    4.5104869   1.5699491   0.3011306
H    4.2118826   1.9457926  -0.5267754
H    5.2894478   2.0776549   0.5276390
O    4.7883358  -1.1103131  -0.8973820
H    4.7834222  -0.2478660  -0.4826384
H    3.9642047  -1.5125038  -0.6236998
O    3.1319065  -2.9598063  -4.0534249
H    2.6391602  -3.5129061  -3.4475100
H    2.4613486  -2.4799852  -4.5391975
O   -1.6160354  -1.0531754  -4.7521133
H   -2.3772266  -0.9648427  -5.3253817
H   -1.6746719  -0.3045103  -4.1588903
O    0.3055814  -1.0729609   1.4917448
H    0.2804063  -1.4226868   2.3821993
H    0.7822793  -0.2470336   1.5720838
O    3.2542918   2.3192837  -2.1697915
H    2.7044867   3.0971844  -2.2616408
H    2.6452806   1.5850398  -2.2462277
O    1.7844393   1.4380083   1.4945790
H    2.6835988   1.4672116   1.1682193
H    1.7944245   1.9927125   2.2743577
O    2.1754467   1.3975646  -6.1955176
H    2.1507769   1.8064440  -7.0604224
H    1.5594560   1.9088449  -5.6711139
O    1.2609510  -1.1618692  -5.1744293
H    1.5193096  -0.3748690  -5.6537338
H    0.3042719  -1.1533929  -5.1977643
O    2.2032250  -2.1869871  -0.4554853
H    1.9189179  -3.0097544  -0.8530713
H    1.5406011  -2.0005904   0.2093734
O    1.7240315  -0.1321949  -2.4576987
H    1.6416206  -0.5313665  -3.3235635
H    1.8619869  -0.8710826  -1.8653605
O    4.4595937   0.8709443  -4.4343756
H    4.1827624   1.4646986  -3.7367571
H    3.8081791   0.9923051  -5.1248694
O    4.8217019  -1.3160268  -3.3578635
H    4.8291693  -1.2134031  -2.3875037
H    4.1641853  -1.9799283  -3.6390970
H    4.6747623  -0.4605654  -3.8037114
61
   Energy =    -1137.679244      kJ/mol
O   -2.7108453   0.7407912  -4.7026340
H   -2.0285685   1.3158802  -4.3567695
H   -2.6498852   0.8409440  -5.6524258
O   -3.8706636  -3.7319927  -1.9587239
H   -4.3641088  -4.2873101  -2.5620361
H   -3.4688195  -3.0679295  -2.5185387
O   -2.2187030  -1.7041156  -3.1743574
H   -1.3005300  -1.9556708  -3.2719772
H   -2.3265027  -0.9574875  -3.7632352
O   -3.9340298  -2.3700359   0.6944516
H   -4.2016346  -2.8908962  -0.0624788
H   -3.1763342  -1.8726565   0.3872670
O    0.2571148  -1.9194695   1.2076749
H    0.1460027  -2.8693762   1.2420625
H   -0.4093345  -1.6225293   0.5883824
O   -0.6846620   2.2648773  -3.3144415
H   -0.0383305   1.6616925  -2.9480062
H   -0.1709463   3.0168480  -3.6085294
O   -1.4452839  -1.3716954   3.5564392
H   -0.8183089  -1.5750097   2.8625969
H   -2.0339666  -2.1259640   3.5760043
O    0.5615317  -2.4874798  -2.6883612
H    0.1578778  -3.1339159  -2.1095389
H    1.2219688  -2.9805992  -3.1746814
O   -5.1980669   0.6479603  -3.1645579
H   -5.9369153   0.4720446  -3.7468018
H   -4.4403514   0.6970348  -3.7470613
O    1.6929280   0.5540900   0.8686469
H    2.5702594   0.6103123   1.2467739
H    1.3871881  -0.3222509   1.1018867
O   -1.0450914  -4.2089773  -1.0734205
H   -1.9738517  -4.2054894  -1.3041657
H   -1.0241883  -4.5195814  -0.1684677
O   -2.1037852   2.1922366  -0.7507261
H   -1.7591000   2.3555848  -1.6284280
H   -3.0495828   2.3083192  -0.8392865
O   -1.8137875  -0.7349153  -0.4133886
H   -1.8826489   0.2176448  -0.4745321
H   -1.8840674  -1.0388014  -1.3181345
O   -0.6871828   2.0410834   1.6709750
H   -1.0813325   2.2252931   0.8185877
H    0.1381714   1.6032584   1.4637290
O   -0.6734844  -4.6884946   1.7728385
H   -1.4691347  -4.5561804   2.2878966
H   -0.2547232  -5.4515904   2.1705509
O   -4.4658401   0.4116945   1.5740568
H   -4.6781104   0.9509912   0.8125113
H   -4.4812974  -0.4862937   1.2435576
O   -3.1258375  -3.7569220   3.0996860
H   -3.5377826  -3.3475289   2.3390614
H   -3.8574201  -4.0979288   3.6138382
O    1.0066751   0.3484304  -2.0783050
H    0.9242201  -0.5930267  -2.2290064
H    1.2725788   0.4220268  -1.1619371
O   -4.9987753   2.0861356  -0.7190881
H   -5.1932304   1.6542626  -1.5506674
H   -5.6308990   2.8028171  -0.6677219
O   -2.4242734   0.7913208   2.8888722
H   -1.7501363   1.3056973   2.4060248
H   -3.2331495   0.6777485   2.3550123
H   -2.0701364  -0.0689565   3.1833133
61
   Energy =    -1137.590226      kJ/mol
O   -2.2417901   3.8655010  -2.0637724
H   -2.1035570   3.7130396  -1.1291611
H   -2.7087017   4.6999051  -2.1039536
O    0.9274268  -3.9940651  -0.9314289
H    1.3677009  -4.8433554  -0.9046704
H    0.1037522  -4.1363747  -0.4654252
O    2.5389667  -1.5976710  -0.2073651
H    2.0075987  -2.3786409  -0.3609404
H    2.2319470  -1.2606154   0.6340526
O   -1.0280690  -1.2029906   1.0088924
H   -0.7657778  -0.8878765   0.1441626
H   -0.2996387  -0.9645115   1.5819267
O   -3.4256263   0.4424960   0.5334451
H   -4.1571897   0.3247735   1.1390917
H   -2.7654366  -0.1833536   0.8306203
O   -1.7035637  -3.9447757   0.3765319
H   -1.9722724  -4.4436103   1.1477718
H   -1.5409121  -3.0615473   0.7071424
O    1.0449294   2.4497389   1.5232672
H    1.4466797   3.2572654   1.8431873
H    1.3690266   2.3594685   0.6273523
O   -2.1693152  -2.9056512  -4.5839702
H   -2.6545208  -3.2387300  -3.8293278
H   -2.4232868  -3.4811859  -5.3051564
O   -1.9853007  -0.0219176  -4.7615201
H   -2.4852384   0.2837702  -4.0049036
H   -2.0896185  -0.9731366  -4.7492117
O    0.2107866   3.0845120  -3.3744540
H   -0.5957402   3.4071296  -2.9728526
H    0.7524765   2.8080917  -2.6355257
O    1.4689520  -0.3523490   2.2973163
H    1.8672004  -0.4676657   3.1598426
H    1.4192165   0.5962848   2.1812498
O   -1.7838537   2.9361104   0.5898708
H   -0.9221665   2.7447570   0.9596416
H   -2.2773121   2.1234490   0.6991016
O    0.3733868  -2.4162729  -3.2859201
H    0.5318766  -3.0632805  -2.5988150
H   -0.4010242  -2.7398632  -3.7457333
O   -3.3075320  -3.6765415  -2.0967541
H   -2.8411356  -3.8002559  -1.2703036
H   -4.1921251  -3.9977724  -1.9230967
O    3.9297641  -0.0181728  -2.1225129
H    3.6263092  -0.6413384  -1.4626409
H    4.8840380  -0.0843688  -2.0936935
O    1.7253570   1.7558823  -1.2183265
H    2.5507066   1.3413676  -1.4689793
H    1.0675536   1.0709696  -1.3368194
O   -3.0290962   1.0287704  -2.3295586
H   -3.3476867   0.8101399  -1.4540290
H   -2.8862749   1.9746897  -2.3032917
O   -0.4162161  -0.1426983  -1.6440016
H   -0.2390793  -0.8669476  -2.2439489
H   -1.2413245   0.2294828  -1.9546923
O    2.0198966  -0.3722698  -4.3163838
H    1.5798135  -1.1578901  -3.9923794
H    2.7151743  -0.2073234  -3.6798048
O    0.1732384   1.1461333  -4.8954145
H    0.9186835   0.5537751  -4.6818514
H   -0.6781067   0.6703546  -4.8632924
H    0.1641696   1.9288033  -4.3127216
61
   Energy =    -1137.522428      kJ/mol
O   -3.6456548   2.3151029  -3.2227057
H   -4.2657025   2.5377117  -3.9168508
H   -4.1743868   2.2991321  -2.4251854
O    1.4172285  -0.0744239   3.5470777
H    0.8677744  -0.8554562   3.6098469
H    2.1362058  -0.2375857   4.1572425
O    0.3756077   2.6059671   2.8936386
H    0.7321777   1.7774985   3.2135587
H   -0.5423643   2.5919862   3.1637926
O   -2.2883339  -0.2161963   2.1815576
H   -1.7390858  -0.9038616   2.5574489
H   -1.7661597   0.1421466   1.4640788
O   -4.2407195  -0.8279674   0.0203066
H   -4.9235999  -1.4653647   0.2282737
H   -3.6990722  -0.7913607   0.8084243
O   -0.4377515  -2.2763158   3.2406630
H   -0.6824248  -2.9616922   3.8621494
H   -0.3862107  -2.7251456   2.3970122
O   -2.6135165   3.3904418   0.6511959
H   -2.1089024   4.1784428   0.4505213
H   -2.5840259   3.3235543   1.6054011
O    1.6776835  -2.1331819  -1.2232795
H    2.5522502  -2.4660506  -1.4237361
H    1.8284139  -1.4253786  -0.5970639
O    0.2439608  -0.3177785  -3.0319779
H    0.7000271  -0.9669256  -2.4967556
H   -0.6812076  -0.4393547  -2.8195307
O   -1.0793013   3.5308844  -2.7758855
H   -1.9751679   3.2124664  -2.8849006
H   -1.1345658   4.1605075  -2.0572953
O   -2.5255087   2.4590184   3.4052156
H   -2.6183616   1.5379120   3.1627438
H   -3.1078676   2.5688698   4.1566422
O   -4.8348564   2.0144473  -0.6353796
H   -4.1857992   2.4985293  -0.1252417
H   -4.7509132   1.1101633  -0.3335928
O    1.5542709   0.0531702   0.6327119
H    1.5842167   0.0012351   1.5878335
H    0.6818694   0.3953419   0.4385844
O   -0.4664243  -3.2298898   0.5430405
H   -0.8108668  -4.0411523   0.1701281
H    0.2155607  -2.9551884  -0.0695661
O    1.3766629   4.5215699   1.0488532
H    1.0549098   3.9268061   1.7260401
H    2.0030503   5.0850310   1.5027273
O   -0.8889431   5.3920216  -0.5356374
H   -0.0799626   5.2342111  -0.0493271
H   -0.9183186   6.3416953  -0.6501283
O   -2.4909117  -0.2583342  -2.2804463
H   -3.1291046  -0.5825024  -1.6452487
H   -2.9315545   0.4744709  -2.7101926
O   -0.9797420   1.1177550  -0.1579185
H   -1.4777635   0.7310321  -0.8778292
H   -1.4482903   1.9257037   0.0507264
O    2.3053105   2.4699147  -0.8458130
H    2.0549611   3.1975195  -0.2768070
H    2.2058531   1.6918226  -0.2976049
O    0.8679572   2.0548106  -2.8131591
H    1.4307816   2.2183028  -2.0329766
H    0.6215156   1.1131159  -2.8814463
H    0.0785159   2.6283375  -2.8072501
61
   Energy =    -1137.507122      kJ/mol
O   -0.7404331  -3.4832804   1.3981806
H   -0.9331408  -4.2075819   1.9932455
H   -0.0056049  -3.7956222   0.8706189
O    1.4806844  -3.8559497  -0.4320836
H    2.1273068  -3.1551323  -0.3509325
H    1.9856078  -4.6154622  -0.7219876
O   -0.4318062  -2.2259527  -1.9829130
H   -1.1489243  -2.1418267  -1.3548081
H    0.1659326  -2.8561434  -1.5811427
O    4.8398199   0.3186675   1.3237039
H    5.0902428   0.8811589   0.5910764
H    5.6567412   0.1649104   1.7978870
O    0.8175361   2.5831118  -2.3924156
H    0.9155932   2.1246382  -3.2267045
H   -0.0941507   2.8740016  -2.3845667
O   -2.5276025  -1.5276664  -0.0433105
H   -2.2425229  -2.2647343   0.4964225
H   -2.5713086  -0.7890278   0.5636112
O    2.8236301   3.4892064  -0.6401183
H    3.6284160   2.9979359  -0.8038993
H    2.2337865   3.2250088  -1.3459054
O   -0.9392534  -0.9551484  -4.4882928
H   -0.7343545  -1.5597193  -3.7752979
H   -1.3377190  -1.5056017  -5.1621457
O    3.0384072  -1.4021937  -0.3014989
H    2.3086582  -0.7839547  -0.3346381
H    3.6904712  -0.9737248   0.2526475
O   -1.9600994   3.1473941  -1.8258368
H   -2.3135334   2.2827487  -2.0339808
H   -2.6313208   3.7594638  -2.1269741
O    3.7177062   0.1557957  -2.8806964
H    2.9445106   0.3043752  -3.4247038
H    3.4299871  -0.4771835  -2.2231203
O   -2.2826788   0.6886356   2.0658571
H   -1.4691883   0.2426505   2.3007653
H   -2.7418824   0.8033067   2.8976226
O    0.6609515   0.2014880  -0.6584617
H    0.2272419  -0.4538869  -1.2045670
H    0.6699645   0.9932642  -1.1959192
O   -0.8673309   2.9398591   0.8545736
H   -1.2377879   3.0515350  -0.0207214
H   -1.3790910   2.2303770   1.2426301
O    1.3709532   0.8037431  -4.5857567
H    1.6166709   1.0306001  -5.4824227
H    0.6315558   0.2042199  -4.6843199
O    2.3642106   1.1543057   2.5965764
H    3.1959088   0.8402553   2.2423142
H    1.7695583   0.4097467   2.5078530
O    5.2023074   1.8565623  -1.1203487
H    5.9918710   2.2075655  -1.5317333
H    4.8066167   1.3038374  -1.7939772
O   -2.6249996   0.4392964  -2.3556276
H   -2.7097459  -0.2414545  -1.6883588
H   -2.2072964  -0.0010891  -3.0955167
O    0.2748059  -0.7731181   2.0230253
H    0.0372602  -1.6973336   1.9505750
H    0.3414378  -0.4711344   1.1173669
O    1.5035459   3.1312377   1.3980929
H    2.0327189   3.2912549   0.5940058
H    0.5539045   3.0529290   1.1877727
H    1.8247907   2.3483259   1.8839287
61
   Energy =    -1137.384434      kJ/mol
O   -3.2122469   4.1564406  -1.6102780
H   -3.6703813   4.7752166  -2.1786797
H   -2.5000617   4.6667757  -1.2253084
O   -3.6229489  -0.8933305  -2.2963273
H   -3.1859321  -0.0452296  -2.2215444
H   -4.5277851  -0.7203164  -2.0371195
O   -2.0839045   1.5429740  -2.0279047
H   -2.3652285   2.4532579  -2.1178559
H   -1.1955336   1.5304695  -2.3835618
O   -4.1518632  -0.0973846   1.0702931
H   -3.2753611   0.2774893   0.9862403
H   -4.0080740  -1.0434881   1.0782986
O    0.6190835  -0.4234726   0.8754846
H    0.6673435  -0.8674965   0.0291011
H   -0.1109457   0.1884857   0.7837478
O   -0.8957438   5.2822865  -0.2807499
H   -0.4538935   6.1289890  -0.3416969
H   -0.1974088   4.6385735  -0.3982791
O   -1.1900846  -1.5201814   2.9207625
H   -1.8502819  -2.0112323   2.4320297
H   -0.5314139  -1.2876712   2.2665888
O    0.7280740   1.0792188  -2.6139331
H    0.7571597   0.1370045  -2.4488949
H    1.2133494   1.1945131  -3.4306743
O   -5.0474149   2.7040705   0.2326334
H   -4.7836800   1.7889645   0.3268465
H   -4.4334301   3.0658450  -0.4061101
O    2.1579653   1.8065773   1.9384049
H    3.0616602   1.6624875   2.2184493
H    1.8540344   0.9440089   1.6565308
O   -1.9917848  -3.0880184  -1.5579375
H   -2.5709596  -2.3953419  -1.8751237
H   -2.1725131  -3.8326944  -2.1312143
O   -1.7753127   3.9513331   2.1691404
H   -2.6937377   4.1270282   2.3728018
H   -1.5691944   4.5527722   1.4538520
O   -1.6664267   1.3526628   0.8270329
H   -1.7515967   1.5340167  -0.1087599
H   -1.6999966   2.2143064   1.2421167
O   -0.0860045   2.3229545   3.7445176
H   -0.5708375   2.9932562   3.2633899
H    0.6972471   2.1685678   3.2167554
O    0.6212798  -1.7146998  -1.7526525
H    1.2995616  -2.3677888  -1.9237076
H   -0.1956804  -2.2131084  -1.7486373
O   -4.0247898   1.2567664   3.6773796
H   -4.2339051   0.7983228   2.8637755
H   -4.2391667   2.1721402   3.4985372
O   -3.1146018  -2.8859312   1.1864514
H   -3.5689876  -3.6830816   1.4583631
H   -2.7681930  -3.0918124   0.3184277
O    0.9653824   3.1420439  -0.5178467
H    1.4053492   2.7657166   0.2441626
H    0.9954306   2.4498260  -1.1779851
O   -4.6166933   3.9973902   2.7633099
H   -5.3209321   4.5765920   3.0538683
H   -4.9058172   3.6787726   1.9084757
O   -1.7225478   0.5335529   4.1738878
H   -1.5197364  -0.2813743   3.6769503
H   -1.0629890   1.2304449   3.9963794
H   -2.6278258   0.8464441   3.9874566
61
   Energy =    -1137.354056      kJ/mol
O   -3.5558945   2.0498147  -3.5091957
H   -4.0982776   1.8445942  -2.7479097
H   -4.1720549   2.3897614  -4.1577585
O   -2.1841367  -2.9406160   3.2853213
H   -2.5580850  -3.4950603   3.9698689
H   -1.2526275  -3.1599956   3.2815110
O   -0.7207189   1.6497108   3.9047767
H   -0.8754337   1.5426912   4.8431058
H   -1.3103062   1.0194169   3.4912944
O   -2.2365203  -2.9597390   0.3196132
H   -2.3157592  -3.1110074   1.2612556
H   -1.4415065  -3.4290900   0.0675932
O   -4.2282955  -1.7797705  -1.3304402
H   -4.9091174  -2.4145704  -1.5526155
H   -3.6368409  -2.2565610  -0.7484577
O    0.6069160  -3.3241688   2.5381880
H    0.6306955  -3.8209034   1.7205448
H    1.3594734  -3.6444514   3.0351061
O   -4.2771902   2.0429099   1.7013043
H   -4.9749252   2.3035085   2.3022249
H   -3.8594562   1.2955435   2.1288473
O    2.0857603  -2.2293178  -1.3911301
H    1.8863667  -1.7028661  -0.6172166
H    3.0373615  -2.1767770  -1.4779975
O    0.6653494  -0.2489140  -3.0697181
H    1.0863438  -0.9660123  -2.5960252
H   -0.2653746  -0.4715515  -3.0636684
O   -1.2108964   3.2516531  -2.2967619
H   -1.5338263   3.3685703  -1.4035106
H   -1.9657171   2.9205168  -2.7830187
O   -2.5268316  -0.1554708   2.4622484
H   -2.4982510  -1.0660010   2.7554534
H   -2.2019929  -0.1831673   1.5624906
O   -4.7415194   1.1046350  -1.0973143
H   -4.6647653   1.4028468  -0.1912074
H   -4.6552295   0.1529964  -1.0444995
O    0.9889935  -0.8301734   0.9065572
H    0.7919980  -1.5094433   1.5512559
H    0.1334356  -0.5621494   0.5718407
O    0.3558081  -4.3251733  -0.1916682
H    0.3783437  -5.1784099  -0.6244852
H    0.9271550  -3.7715276  -0.7235427
O    0.3709599   3.6063890   2.1723030
H    0.0801881   3.0435794   2.8896233
H    0.7179797   4.3861917   2.6051266
O   -1.9236750   3.1783701   0.4290064
H   -2.7039042   2.9972435   0.9527304
H   -1.2567797   3.4243937   1.0697671
O   -2.1540683  -0.4937001  -2.9237493
H   -2.5978378   0.2734566  -3.2848456
H   -2.8590869  -1.0298479  -2.5613330
O   -1.3605114   0.3638244  -0.2002085
H   -1.5543984   1.2945740  -0.0908270
H   -1.7030076   0.1480147  -1.0673727
O    1.7061652   1.9150653   0.2279688
H    1.5418217   1.0389652   0.5762376
H    1.3192410   2.5060509   0.8736289
O    0.8979739   2.0087630  -2.1005728
H    0.0610869   2.5027763  -2.1886449
H    1.2001837   1.9858206  -1.1730339
H    0.8191506   1.1090877  -2.4701089
61
   Energy =    -1137.221129      kJ/mol
O   -2.3372530   2.9342032  -1.4174546
H   -2.4182176   2.6831050  -0.4975385
H   -2.9733445   3.6403034  -1.5299771
O    2.8883294  -3.9057568   0.3335199
H    1.9812119  -4.2032149   0.2663800
H    3.3942176  -4.7073491   0.4653467
O    2.9305664  -1.2968143   1.7044248
H    2.1592165  -1.3079348   2.2707700
H    2.9757760  -2.1820826   1.3437208
O   -1.2268858  -1.7800169   1.0334200
H   -0.6850106  -1.2069794   0.4913402
H   -2.0328776  -1.8940515   0.5302059
O   -3.0846539  -2.1133997  -1.3639977
H   -2.5695315  -2.7510327  -1.8578846
H   -3.9891050  -2.4117435  -1.4578621
O    0.0749845  -4.2763538  -0.0647193
H   -0.3450994  -3.5283078   0.3593184
H   -0.2915010  -4.2876184  -0.9486949
O    0.0014139   1.6016549   2.9916494
H    0.1591266   0.6914524   3.2416681
H    0.0773101   2.0915881   3.8102192
O    0.9921317  -2.7513069  -4.3022863
H    1.5770393  -2.5969417  -3.5607301
H    1.5571882  -3.1215533  -4.9801359
O    0.2514707   0.0997574  -4.3954513
H    0.4937340  -0.8246757  -4.4462771
H   -0.5345682   0.1118124  -3.8496961
O    0.5452298   3.2004827  -1.8605689
H    0.8578125   3.0126057  -0.9757833
H   -0.4087337   3.1869979  -1.7855811
O    0.4190807  -1.2540781   3.3385887
H   -0.2139758  -1.5665798   2.6924978
H    0.3201812  -1.8517057   4.0794742
O   -2.3132391   1.7496595   1.1623969
H   -1.5905126   1.7165952   1.7888348
H   -3.0918089   1.5568193   1.6844057
O    2.3801413  -2.0473157  -1.8885710
H    2.6237343  -2.6881347  -1.2208399
H    1.7219067  -1.4973986  -1.4641070
O   -1.2505288  -3.9315478  -2.7553667
H   -0.5680558  -3.5755008  -3.3239724
H   -1.5438203  -4.7258033  -3.2014492
O    4.1676622   1.0149525   0.6283791
H    4.9978068   1.2189995   1.0585837
H    3.8736131   0.2059020   1.0464983
O    1.5146874   2.2037221   0.6012037
H    1.1191868   2.0727715   1.4627619
H    2.4221890   1.9194797   0.7084337
O   -1.8333729   0.2829803  -2.4940188
H   -2.2034882   1.1112570  -2.1893489
H   -2.4143340  -0.3863022  -2.1329144
O    0.4827431  -0.1725887  -0.7902478
H    0.7996392   0.6244466  -0.3657919
H   -0.2423421   0.1214484  -1.3412877
O    3.6441084   0.5850611  -2.2187030
H    3.8976508   0.8271969  -1.3282324
H    3.3794050  -0.3321411  -2.1514462
O    1.7994882   1.7304300  -3.3824410
H    1.3039978   2.3272597  -2.7904366
H    2.5370918   1.2973306  -2.9128119
H    1.2096704   1.0736825  -3.7983537
61
   Energy =    -1137.150750      kJ/mol
O   -2.0962986  -3.1067862   3.1726241
H   -2.8520114  -3.3816443   3.6914714
H   -2.3059375  -2.2142910   2.8981152
O    1.6441500  -5.5924954   2.2819501
H    1.5966669  -6.4913183   2.6070871
H    0.7761303  -5.4239215   1.9159228
O   -0.8503269  -4.8638840   1.1937773
H   -1.3670248  -4.2676063   1.7353744
H   -1.0608603  -4.6139080   0.2943114
O    3.6760310  -3.5722382   2.4557191
H    4.3419265  -3.7543737   1.7929512
H    3.1280486  -4.3567414   2.4667300
O    2.3063457  -1.4204901  -1.6397527
H    2.0860132  -1.5680360  -0.7202229
H    1.8346794  -0.6214008  -1.8739289
O   -2.3260690  -0.3962831   2.1071262
H   -3.0428133   0.2227416   1.9695132
H   -2.0359378  -0.6269340   1.2248137
O    4.9431971  -1.1916322  -0.3246790
H    4.2007667  -1.2635780  -0.9242389
H    5.2124545  -2.0963481  -0.1670692
O   -1.2966755  -3.9804777  -1.5977353
H   -1.9329671  -4.4203264  -2.1612220
H   -0.4574672  -4.1063747  -2.0401498
O    0.6092868  -3.3640297   4.2846024
H   -0.2819468  -3.3127828   3.9397435
H    1.0163175  -4.0762908   3.7917928
O    0.4239869   0.9327833  -1.5096805
H   -0.2164599   0.2868253  -1.2123299
H   -0.0706672   1.5110920  -2.0899630
O    3.0439504  -5.3892672  -0.4469721
H    2.4557045  -5.0300132  -1.1108656
H    2.4894286  -5.5121822   0.3232543
O    0.4753776   0.1202440   2.8188759
H    0.6977879  -0.0960017   3.7242061
H   -0.4760402   0.0259819   2.7768035
O    1.5916674  -1.9422213   1.1018565
H    2.2287768  -2.5134951   1.5303294
H    1.3126035  -1.3369569   1.7886095
O    2.0666461   1.4576182   0.8864805
H    1.5938561   1.3855800   0.0575466
H    1.4515262   1.1301529   1.5424113
O    1.4433208  -4.0654051  -2.6033177
H    1.7845572  -4.2819050  -3.4708065
H    1.7780319  -3.1864164  -2.4266866
O    3.9053846  -0.9742421   3.5749065
H    3.1958901  -0.8697984   4.2085943
H    3.8777975  -1.9002143   3.3347696
O    5.4739697  -3.9954008   0.1521938
H    4.7673941  -4.5490568  -0.1795698
H    6.2657544  -4.5190816   0.0310057
O   -0.9618362  -1.3719714  -0.2741395
H   -0.1685301  -1.6331747   0.1930751
H   -1.2065715  -2.1454248  -0.7818065
O    1.5542470  -0.8921091   5.3145786
H    1.2358129  -1.7798965   5.1524535
H    1.5153939  -0.7935693   6.2656999
O    4.1621626   0.2922084   1.4856988
H    4.4784486  -0.2998135   0.7774200
H    3.3387815   0.7470765   1.2262300
H    4.0511150  -0.1893866   2.3270788
61
   Energy =    -1137.068192      kJ/mol
O    1.0306670  -3.9951574  -1.3695509
H    1.5121771  -4.7640257  -1.0648530
H    0.8697764  -3.4835636  -0.5769367
O   -2.2832368   3.8241492  -1.4518080
H   -2.2024868   3.8337726  -2.4053478
H   -2.7598646   4.6274662  -1.2435799
O   -1.9284286   3.3389552  -4.3621366
H   -2.3378817   2.4835273  -4.2339085
H   -2.4646009   3.7632952  -5.0316932
O   -2.9754415   0.7960857  -3.6583514
H   -3.1017492   0.7178252  -2.7129557
H   -2.8031441  -0.0983291  -3.9519276
O   -3.2562473  -1.9529053  -0.4351760
H   -2.7410770  -2.3618773  -1.1302967
H   -3.2601743  -1.0217482  -0.6560433
O   -2.8940033   1.0350149  -0.7142605
H   -2.6101781   0.9695160   0.1973339
H   -2.8780168   1.9730048  -0.9033917
O   -1.7194636  -3.5745566  -2.4327600
H   -2.1737416  -4.4152292  -2.3802968
H   -0.8334697  -3.7612162  -2.1228820
O    0.9233003   1.9561673   2.4254836
H    1.1999892   2.5975665   3.0796256
H    0.7536351   2.4741091   1.6388444
O    2.4313805  -0.1434248   1.0588331
H    1.7658156  -0.8310256   1.0677656
H    2.0415513   0.5738924   1.5581733
O    2.4656796  -1.7840236  -2.6741831
H    1.7969430  -1.4314575  -3.2609879
H    2.0529546  -2.5481464  -2.2721561
O   -2.0654125  -1.7749499  -4.6674735
H   -2.4387825  -2.2061817  -5.4359038
H   -1.9866351  -2.4717925  -4.0162779
O   -2.1835492  -2.2083150   2.2385677
H   -2.7140611  -2.2225640   1.4421976
H   -2.6871250  -2.7202907   2.8711367
O    0.2374601   2.8337160  -0.2749348
H   -0.5468628   3.2896597  -0.5795723
H    0.0805734   1.9151945  -0.4930086
O   -1.7702576   0.6950720   1.8681363
H   -1.8587659  -0.1952224   2.2078322
H   -0.9325569   1.0016122   2.2147511
O    0.8156070   2.3738429  -4.7409890
H   -0.0418402   2.7963801  -4.6951864
H    1.2252237   2.7469537  -5.5212798
O    0.4432255  -0.4320284  -4.1088018
H    0.5086470   0.4475952  -4.4800614
H   -0.3612409  -0.7907953  -4.4829293
O    0.2803598  -2.0867641   0.6523954
H   -0.4763253  -2.2046732   1.2263087
H    0.0052835  -1.4156784   0.0280331
O   -0.2004256   0.0148261  -1.2994041
H   -1.1158680   0.2859040  -1.2335769
H   -0.0509824  -0.0985340  -2.2378430
O    2.3516233   2.2613809  -2.2567647
H    1.7161811   2.6233680  -1.6394886
H    1.9096754   2.2982147  -3.1048075
O    3.1381458   0.1376550  -1.2809785
H    2.8463785   0.0483303  -0.3541136
H    2.8653515  -0.6326146  -1.8143206
H    2.8193744   0.9719078  -1.6741613
61
   Energy =    -1136.935930      kJ/mol
O   -4.0121862   1.4740026  -3.9152946
H   -4.8786996   1.7034827  -4.2504731
H   -4.1614980   0.6967659  -3.3772794
O    3.0547695  -2.5356356  -0.7476206
H    3.8990500  -2.8400261  -0.4153736
H    2.8475977  -3.1372104  -1.4624904
O    1.0288994  -1.2584179   0.9855106
H    0.2838965  -1.8576678   1.0270010
H    1.6927715  -1.7355413   0.4880385
O   -0.5467970  -2.9890854  -1.9507617
H    0.2931750  -3.3349326  -2.2519060
H   -0.4530035  -2.0391155  -2.0186682
O   -1.1650881  -2.4637463  -5.0170640
H   -1.1801815  -2.7613980  -4.1076538
H   -0.2393589  -2.4799769  -5.2591654
O    2.0259108  -3.9588781  -3.0518077
H    2.0332912  -3.5267056  -3.9056366
H    2.1022469  -4.8910661  -3.2544149
O   -3.3861553  -0.9919233   0.5550529
H   -4.0712234  -1.0267674   1.2223751
H   -2.8088531  -1.7255241   0.7657738
O    3.0412871   0.1900188  -5.0783732
H    3.0263389   0.1388211  -4.1228594
H    3.9141949   0.5222826  -5.2869011
O    0.7648487   2.0787762  -5.0449885
H    0.0170912   1.4911224  -5.1516337
H    1.5300134   1.5087493  -5.1187690
O   -2.0930223   3.0329164  -2.3497047
H   -2.7442121   2.6175691  -2.9147620
H   -2.1102758   2.5163349  -1.5442874
O   -1.3896771  -3.0735398   0.8271473
H   -1.1587443  -3.2288664  -0.0884918
H   -1.4354211  -3.9475327   1.2143101
O   -3.8285387  -0.8985250  -2.3567405
H   -3.7484544  -0.9830732  -1.4068514
H   -4.0789989  -1.7727415  -2.6548452
O    2.5152208  -0.0858761  -2.2646553
H    1.5590773  -0.1244067  -2.2771525
H    2.7787124  -0.8427241  -1.7415831
O    1.7849403  -2.4543612  -5.5468233
H    2.1954640  -1.5923521  -5.4815403
H    1.9840941  -2.7479113  -6.4356525
O    0.7040050   1.5307032   1.3810301
H    0.9237758   1.8037766   2.2715260
H    0.8933937   0.5927764   1.3643988
O   -1.7651173   1.2972029  -0.1398002
H   -1.0455291   1.4002480   0.4826351
H   -2.3030444   0.5971674   0.2295722
O   -1.5029551   0.4186382  -4.9786186
H   -2.4047469   0.6904105  -4.8090231
H   -1.5550365  -0.5308841  -5.0860721
O   -0.3386326  -0.0565939  -2.3174536
H   -0.8096949   0.1438964  -3.1260050
H   -0.8381880   0.3876392  -1.6326524
O    1.7685561   2.5499830  -1.1438215
H    1.4201549   2.3348791  -0.2788370
H    2.1694689   1.7366244  -1.4497102
O    0.2739640   3.2989917  -2.9589836
H    0.4875397   2.8221824  -3.7831341
H   -0.6693734   3.2034250  -2.7284034
H    0.8491938   3.0127634  -2.2245656
61
   Energy =    -1136.920740      kJ/mol
O   -2.7264045   2.7167091   0.1586571
H   -3.1474318   2.7571216   1.0171174
H   -2.6964492   3.6265316  -0.1366006
O   -0.9116379  -0.4125368  -2.3972478
H   -0.4750381   0.1661090  -3.0220685
H   -0.6915068  -0.0490255  -1.5397788
O   -0.7313579   0.6253007   0.2763673
H   -0.1730725   0.6398995   1.0535131
H   -1.2528994   1.4250983   0.3409396
O   -2.8490494  -3.6301858  -0.6645054
H   -2.1479066  -3.5886440  -1.3145242
H   -2.7172789  -2.8542916  -0.1200092
O   -1.2251923  -2.9026953   3.2817926
H   -0.2907204  -2.8285511   3.0891369
H   -1.6512467  -2.3701318   2.6104469
O   -3.8995896   2.4144343   2.7818091
H   -3.2344364   1.9237449   3.2641435
H   -4.2556834   3.0292609   3.4229305
O   -2.8020198  -5.0401728   1.9338835
H   -2.6505463  -4.7787059   1.0258405
H   -2.1913908  -4.5064638   2.4419565
O    0.7499719   0.2774513   2.7536274
H    1.4619843   0.8200251   3.0920108
H    1.1321240  -0.5961957   2.6726840
O   -3.7714607   0.6128232  -1.6415775
H   -3.4460936   1.3349910  -1.1044917
H   -2.9822239   0.2003457  -1.9920328
O   -2.7383764  -1.7516287   5.4497784
H   -2.5811997  -2.0789549   6.3352186
H   -2.1637697  -2.2779711   4.8942227
O   -0.4671180  -3.2806036  -2.3507685
H   -0.3366711  -3.6431245  -3.2267899
H   -0.5407777  -2.3367386  -2.4905696
O   -5.1227364  -0.1235118   1.9860641
H   -5.6032027  -0.0789735   1.1596140
H   -4.8884205   0.7846606   2.1762491
O   -2.6175707  -1.4407589   1.1850092
H   -3.4324998  -1.0054252   1.4344614
H   -2.0493236  -0.7316958   0.8847160
O   -5.1324288  -2.2422009   3.8487716
H   -5.1801285  -1.4452283   3.3211253
H   -4.3927466  -2.0955388   4.4380183
O    1.5835461  -2.4788586   2.4405038
H    1.4276033  -2.9930913   1.6486087
H    2.3498325  -2.8863265   2.8437734
O   -5.6666592  -3.2375990  -0.0709643
H   -5.9083296  -2.3347382  -0.2766076
H   -4.8202396  -3.3626633  -0.4996646
O    0.6846086  -4.0763997   0.2356328
H    0.9220758  -4.9995270   0.1502131
H    0.3868315  -3.8237482  -0.6380647
O   -1.9230459   0.7370527   3.9323990
H   -2.1583383  -0.0138518   4.4770375
H   -1.0353289   0.5453842   3.6306162
O   -6.2261614  -0.4498667  -0.6782248
H   -6.9784003  -0.1429722  -1.1839950
H   -5.4673558  -0.0796000  -1.1287444
O   -5.0836647  -4.0551761   2.1855885
H   -4.2001801  -4.4658224   2.1307223
H   -5.1064227  -3.3520637   2.8618286
H   -5.3735810  -3.7203178   1.3161036
61
   Energy =    -1136.846057      kJ/mol
O    2.4423166  -4.3304005  -2.2814094
H    2.3058720  -5.2776131  -2.2766760
H    1.5864449  -3.9661479  -2.5064756
O    1.1248612   4.2602609  -2.3548712
H    0.7020367   4.1232876  -1.5073400
H    1.2586536   5.2064961  -2.4057615
O   -0.0087041   1.7776631  -4.7567982
H   -0.4981070   2.5751471  -4.9576848
H   -0.0456753   1.7076746  -3.8030761
O   -0.2409508   1.0619458  -1.8965668
H    0.6292282   0.6636584  -1.8939523
H   -0.1859675   1.7620831  -1.2464623
O   -1.3068639  -1.3551895  -0.5449309
H   -1.1298314  -0.5112557  -0.9600050
H   -2.2598350  -1.3867360  -0.4630639
O    0.0014020   3.2346970   0.0969622
H   -0.5802188   3.6008266   0.7629333
H    0.5970114   2.6665645   0.5851488
O    0.0711893  -2.8351626  -2.7782794
H   -0.4038126  -2.4544242  -2.0398603
H   -0.2187788  -2.3284858  -3.5365988
O    4.6734126   1.7967803   0.5931094
H    5.2429801   2.4569267   0.9876354
H    4.3587880   2.2032952  -0.2141131
O    5.4307770  -0.7500315  -0.6005154
H    5.2669180   0.0896777  -0.1716915
H    4.6631584  -1.2809382  -0.3889711
O    4.2910261  -2.7291289  -3.9076509
H    3.6148146  -2.3202478  -4.4474708
H    3.8144068  -3.3474750  -3.3541770
O   -0.6393485  -1.1211347  -5.0784851
H   -0.6450402  -0.1650002  -5.0381655
H   -1.2907838  -1.3367128  -5.7455754
O    0.8456395  -1.5673689   1.3977859
H    0.5839907  -1.9500820   2.2349966
H    0.0420896  -1.5555701   0.8781518
O    3.4024411   2.4836808  -1.9128694
H    2.9921176   1.6228979  -1.9937315
H    2.6885172   3.1040919  -2.0586567
O    1.7523652   1.2391230   1.0941800
H    2.7069561   1.2961495   1.0573625
H    1.5740953   0.3153788   1.2695874
O    2.7030141   1.6024887  -5.9531633
H    2.7172793   2.0053669  -6.8211131
H    1.8421102   1.8254403  -5.5996264
O    2.2871457  -1.1780541  -5.1413994
H    2.4787444  -0.3352790  -5.5523390
H    1.3420336  -1.2862207  -5.2458711
O    3.0268978  -2.2318378  -0.3562056
H    2.8418273  -3.0381572  -0.8372972
H    2.3072223  -2.1558972   0.2700144
O    2.3715384  -0.1766714  -2.3329425
H    2.5529743  -0.9031772  -1.7370217
H    2.3282385  -0.5820457  -3.1987647
O    4.9692366   1.3021626  -4.1007692
H    4.3492068   1.3574017  -4.8276550
H    4.5648709   1.8152000  -3.4013893
O    5.6225390  -0.8398825  -3.0559655
H    5.1052615  -1.5941901  -3.3960092
H    5.3556585  -0.0049520  -3.4847444
H    5.5588733  -0.7756024  -2.0843687
61
   Energy =    -1136.730022      kJ/mol
O   -1.5690738  -5.3780177   2.5001519
H   -2.1015462  -5.9770276   3.0231352
H   -1.7463154  -5.6289602   1.5938052
O   -1.6492927  -5.6155497  -0.3824905
H   -2.0127254  -6.2372005  -1.0128223
H   -1.9557392  -4.7608688  -0.6849177
O   -2.1845174  -2.7915577  -1.0164230
H   -1.3636996  -2.4770306  -0.6380288
H   -2.8505989  -2.1971633  -0.6716302
O    2.9660163  -4.5219397   2.2424285
H    3.6275232  -4.1408179   1.6653616
H    3.4427683  -5.1739447   2.7557005
O    1.8422728   0.0135888  -1.3302761
H    1.2756243   0.7841747  -1.2993231
H    1.7216917  -0.3372245  -2.2124561
O   -3.8416565  -0.5570616  -0.0266457
H   -4.7824635  -0.3841115   0.0020193
H   -3.5268575  -0.3148158   0.8440264
O    3.7101777  -0.4879522   0.7219087
H    3.2078910  -0.3125302  -0.0735701
H    4.0842869  -1.3576450   0.5821658
O   -1.4633882  -1.7735904  -3.7051243
H   -1.7520063  -2.2474884  -2.9253990
H   -2.0525887  -2.0710481  -4.3980984
O    1.1628018  -4.7354231  -0.1184507
H    1.5752657  -4.9313619   0.7225801
H    0.3284916  -5.2034214  -0.0909690
O   -0.0405182   2.1542429  -0.8310171
H   -0.0393793   3.0818690  -1.0663034
H   -0.7959222   1.7908607  -1.2927199
O    2.9207567  -3.3910911  -1.9661287
H    2.2587300  -3.9314389  -1.5353200
H    2.4258881  -2.8523393  -2.5831399
O   -2.5311081   0.0086029   2.5607357
H   -2.8782960   0.2920110   3.4063075
H   -2.1641335  -0.8587030   2.7309162
O    0.3577857  -1.9807619   0.2152708
H    0.7963538  -2.8180044   0.0651568
H    0.8705356  -1.3481457  -0.2874574
O    0.1336555   1.0569591   1.8353550
H   -0.7510469   0.7601955   2.0476857
H    0.0535787   1.4451562   0.9642971
O    1.4315349  -1.5363701  -3.7270952
H    1.7695790  -1.3916893  -4.6106363
H    0.4878498  -1.6421393  -3.8459341
O    1.5815084  -2.3442018   3.6089633
H    0.6590452  -2.5088573   3.4145370
H    2.0452544  -3.0815261   3.2125496
O    4.6842637  -3.2186768   0.2693844
H    5.5949982  -3.3934329   0.0330070
H    4.1994278  -3.3267879  -0.5485993
O   -2.1548376   0.7439357  -2.0935746
H   -1.9525551   0.0273752  -2.6948019
H   -2.7560529   0.3593080  -1.4560379
O   -1.1989846  -2.5305243   2.5843421
H   -0.7185079  -2.3788230   1.7707205
H   -1.4176467  -3.4619741   2.5633823
O    2.1210841  -0.1653914   2.5711342
H    2.7555410  -0.2841477   1.8393234
H    1.3230921   0.3115509   2.2746206
H    1.8910304  -1.0195663   2.9830154
61
   Energy =    -1136.728655      kJ/mol
O   -1.8105981   1.5872408  -1.3828693
H   -2.6076443   2.1089119  -1.4746725
H   -2.0426741   0.9036466  -0.7546249
O    3.0170672  -4.9702087   0.2846296
H    2.2841012  -5.3104177  -0.2280788
H    3.5634468  -5.7362868   0.4591144
O    2.5988384  -2.8740443   2.3379493
H    2.7400538  -3.5973819   1.7274641
H    1.7030870  -2.9966986   2.6516955
O   -0.4916577  -3.3409793   0.1827891
H    0.1160974  -2.6583259  -0.1008822
H   -0.2958928  -4.0867432  -0.3841003
O   -1.3276651  -2.9501254  -3.2495079
H   -0.5901586  -3.4236846  -3.6337957
H   -2.0867877  -3.2361072  -3.7572466
O    0.7141247  -5.5628111  -1.4293667
H    0.8527822  -5.2415863  -2.3201192
H    0.2562841  -6.3954079  -1.5434533
O   -1.0496689  -0.3959919   3.1108710
H   -1.4956116  -0.0936635   3.9018096
H   -0.8649306  -1.3199492   3.2782801
O    3.4543431  -2.5164865  -4.1382840
H    4.3035976  -2.6031958  -4.5708340
H    3.6560574  -2.5583318  -3.2037191
O    2.3376161   0.2132159  -3.8355286
H    2.7301328  -0.6432325  -4.0036891
H    1.4080881   0.0287544  -3.7021007
O    0.9454036   2.3535709  -0.6885901
H    0.0500950   2.2252664  -1.0013386
H    0.9589626   1.9412889   0.1749439
O   -0.3171879  -3.2002473   3.0476501
H   -0.4697480  -3.3804135   2.1202253
H   -0.6907884  -3.9545806   3.5029029
O   -2.1326773  -0.6646544   0.3434775
H   -1.8815726  -0.5545720   1.2603633
H   -1.8814878  -1.5636842   0.1325261
O    3.5967368  -2.5518931  -1.2708643
H    3.5493429  -3.3660238  -0.7700688
H    2.7762950  -2.1007227  -1.0729456
O    1.1197776  -4.3551036  -4.0751743
H    1.8692279  -3.7633380  -4.1383329
H    1.1361995  -4.8507596  -4.8936526
O    3.7444114  -0.2806976   2.4479762
H    4.2912309  -0.1600687   3.2240486
H    3.4570975  -1.1922540   2.4966290
O    1.1452404   0.7102110   1.5996978
H    0.4696708   0.3945343   2.1995355
H    1.9701912   0.4548243   2.0121114
O   -0.3236066  -0.2663475  -3.0471622
H   -0.8011934  -1.0885041  -3.1558847
H   -0.9613440   0.3315194  -2.6576788
O    1.2239531  -1.0908627  -0.7114833
H    1.1381831  -0.4753609   0.0162888
H    0.6731987  -0.7232272  -1.4023993
O    4.4162029   0.1585106  -0.3579535
H    4.3373255  -0.7495378  -0.6496346
H    4.2600352   0.1215549   0.5854962
O    2.9633172   1.5105273  -1.8279548
H    2.1647720   1.8461634  -1.3786669
H    3.5213861   0.9916625  -1.2184270
H    2.7321818   0.9944456  -2.6232043
61
   Energy =    -1136.615655      kJ/mol
O   -1.0009079   0.4352613  -1.9181982
H   -0.0911959   0.5617876  -2.1870224
H   -1.5083192   0.9646597  -2.5331148
O   -1.5107638  -2.4082241   1.5584933
H   -1.3451527  -3.3135303   1.8208765
H   -1.6870137  -2.4593876   0.6192545
O   -1.6774870  -2.3526183  -1.2856464
H   -1.4466343  -1.4949717  -1.6420179
H   -1.0384604  -2.9519880  -1.6706816
O   -1.0272249  -1.6175322   4.2979685
H   -1.3067508  -1.8463710   3.4117691
H   -1.8244943  -1.3099227   4.7287691
O    2.8409762  -4.3630195   1.2434524
H    2.3139940  -3.5647616   1.2130330
H    2.2668870  -5.0427120   0.8909031
O    1.8710038   0.5528532  -2.3684118
H    2.4030914   0.9351606  -3.0659611
H    2.1753877  -0.3521253  -2.3034847
O    3.0873914  -3.6309720   4.0630050
H    2.2339886  -3.8195576   4.4528646
H    3.0435314  -4.0209463   3.1901662
O    0.4481280  -4.2897475  -2.1659763
H    1.1917565  -3.6883819  -2.1309434
H    0.4169079  -4.5793532  -3.0775711
O   -1.3199553   0.5344022   1.0030610
H   -1.5208676  -0.3725807   1.2329902
H   -1.2895664   0.5380135   0.0465493
O    5.0536721  -3.0421078  -0.1275380
H    5.9047867  -3.4782088  -0.1631915
H    4.4968265  -3.6434500   0.3665893
O   -0.8086998  -5.0160823   2.4478699
H   -0.2804828  -4.9567650   3.2436837
H   -0.2492851  -5.4766520   1.8227444
O    2.3868020   0.7512910   0.5312769
H    1.8553412   1.3920002   1.0033915
H    2.1858029   0.9065537  -0.3914062
O    1.3740960  -1.9103749   1.0974261
H    1.5341692  -0.9683510   1.0443337
H    0.4313786  -1.9853405   1.2441069
O    4.5608700  -0.7235467   1.6084284
H    3.9251800  -0.1970640   1.1241088
H    4.7724426  -1.4465683   1.0182352
O    0.7514095  -6.0960682   0.1634597
H    0.6686630  -7.0210768  -0.0675453
H    0.5434424  -5.6277195  -0.6447794
O    1.3673495   0.0182195   4.0477358
H    1.1193602   0.7801808   3.5245077
H    0.5589449  -0.4866656   4.1339003
O    0.4122833  -4.0895283   5.0451327
H    0.1728272  -4.4148961   5.9126855
H   -0.0972850  -3.2861318   4.9414724
O    2.5245219  -2.2273281  -1.6214065
H    3.4204418  -2.5070860  -1.4345529
H    2.1261645  -2.1077176  -0.7595156
O    0.5739634   2.1980087   2.2910235
H    0.2801323   3.0851961   2.4969678
H   -0.1857462   1.7825242   1.8835126
O    3.4629335  -1.2078055   3.7653537
H    2.6347783  -0.7011609   3.8636178
H    3.3105039  -2.1636981   3.8887240
H    3.8908285  -1.0248312   2.9076756
61
   Energy =    -1136.584258      kJ/mol
O    1.5875177   1.9223009  -1.8716877
H    2.3187384   2.3712480  -2.2954966
H    0.8157579   2.2066589  -2.3609510
O   -6.1708190  -1.0989215   0.3733469
H   -6.9649070  -1.6241008   0.2760735
H   -5.8605967  -0.9655013  -0.5220929
O   -5.6976958   1.7979073   1.0480185
H   -5.8073563   2.1516210   0.1655716
H   -5.9533483   0.8788845   0.9712714
O   -4.7397586  -0.2039831  -2.0513559
H   -3.9100635  -0.0594627  -1.5968549
H   -4.5242139  -0.8160622  -2.7547412
O   -1.3336486  -0.3870407  -4.1950649
H   -0.9606033  -0.3873686  -5.0763641
H   -2.0755796  -0.9891314  -4.2486966
O   -3.6438847  -2.1891208  -3.9892534
H   -3.9823318  -2.8835380  -4.5541335
H   -3.2478181  -2.6522079  -3.2513288
O   -3.2696479   3.8564139  -1.9967614
H   -4.1640248   3.5211001  -2.0559715
H   -3.3333202   4.7630390  -2.2964747
O   -1.7261134  -3.8551033   1.2531274
H   -2.3793008  -3.2235609   1.5537129
H   -1.7492636  -4.5534072   1.9071053
O    0.3992053  -1.8850261   0.8756424
H    0.3837380  -1.6757164  -0.0580607
H   -0.2316389  -2.5982154   0.9718088
O    0.5831484   2.1309889   0.8418361
H    0.9988864   2.1000600  -0.0195910
H   -0.2793753   2.5118979   0.6780914
O   -5.8193418   2.4875396  -1.9118896
H   -6.6321746   2.6246089  -2.3980647
H   -5.5662098   1.5877314  -2.1171228
O   -0.9796205   2.2996871  -3.0299493
H   -1.2926089   1.4929448  -3.4386747
H   -1.7767371   2.7661793  -2.7792675
O   -3.4852546  -1.5358747   1.5274449
H   -4.4111918  -1.5168136   1.2863471
H   -3.0527221  -1.0043381   0.8594361
O   -2.3008981  -2.8342408  -1.5561568
H   -2.1805156  -1.9579820  -1.1907394
H   -2.1949259  -3.4222468  -0.8085807
O   -3.7231123   2.6946042   2.8688353
H   -4.5009293   2.4312118   2.3774329
H   -4.0509965   3.3091981   3.5250499
O   -2.1297538   2.8291440   0.4411338
H   -2.5694023   3.3157577  -0.2558364
H   -2.6938135   2.9434258   1.2057432
O    0.2923431  -0.7352527  -1.7476754
H    0.8602844   0.0321474  -1.8139396
H   -0.1088169  -0.8119082  -2.6131497
O   -2.1982273   0.0912240  -0.5226548
H   -1.3341781  -0.0100957  -0.9214087
H   -2.2060196   0.9895185  -0.1927194
O   -2.0514591   0.3349460   3.2550251
H   -2.6188901  -0.3110158   2.8347789
H   -2.5509716   1.1505517   3.2214723
O    0.1797574   0.1510048   2.2320193
H   -0.6978604   0.2248738   2.6521574
H    0.2572662  -0.6732094   1.7154449
H    0.3770094   0.9332983   1.6831166
61
   Energy =    -1136.537596      kJ/mol
O    0.6631867   3.9243636  -3.3935495
H    0.4449314   4.8510788  -3.4905794
H    0.3945482   3.7070933  -2.5010933
O    1.6527232  -4.8273481  -1.3546700
H    1.9003501  -5.7384535  -1.5109361
H    0.7001168  -4.8189246  -1.4458910
O    3.2812879  -3.1439447   0.4008468
H    2.7705923  -3.7521316  -0.1331476
H    3.5276594  -3.6521286   1.1734408
O   -0.7923957  -1.6361423  -0.9781824
H   -0.9669864  -2.5283838  -1.2769708
H   -0.0959825  -1.3223429  -1.5547149
O   -2.1563497   0.8237635  -1.8332064
H   -3.0814178   0.9133720  -1.6050164
H   -1.9084204  -0.0365438  -1.4951920
O   -1.1610195  -4.4271082  -1.8883589
H   -1.3847922  -4.1992872  -2.7905089
H   -1.9168856  -4.9211605  -1.5714520
O    1.5791419   1.6735900   1.2577179
H    1.6220907   2.0508360   2.1361780
H    1.4051629   0.7440341   1.4043752
O    0.8441971  -2.8729075  -6.1045274
H    1.2446206  -3.4077577  -6.7896899
H    1.3928592  -3.0200322  -5.3343486
O    1.3574059   0.0207183  -5.9864304
H    0.6438817   0.3907643  -5.4670072
H    1.1298346  -0.9039282  -6.0817799
O    3.2280906   2.5737794  -3.4705595
H    2.4239472   3.0926094  -3.4750461
H    3.2920826   2.2387171  -2.5764177
O    1.1794311  -1.1504622   1.2418403
H    0.4685167  -1.3458397   0.6316931
H    1.8690583  -1.7735185   1.0136596
O   -0.0700204   2.7227260  -0.9401753
H    0.4009760   2.3987601  -0.1726731
H   -0.7786590   2.0927790  -1.0699808
O    2.1598378  -2.9267516  -3.5358023
H    1.8283258  -2.1032715  -3.1782668
H    2.0084454  -3.5676518  -2.8414116
O   -1.6236859  -3.3977675  -4.5093366
H   -2.4026322  -3.3602390  -5.0640307
H   -0.8955774  -3.2288399  -5.1069758
O    5.0252368  -1.1578308  -0.8221361
H    5.8964073  -1.1815443  -0.4267237
H    4.5417689  -1.8545751  -0.3786755
O    3.3077140   1.1713465  -1.0139365
H    3.9254971   0.4720385  -0.8014194
H    2.8693540   1.3638220  -0.1852961
O   -0.4397770   1.2883621  -4.1780145
H   -1.1532598   1.1604009  -3.5531790
H   -0.1691763   2.1973205  -4.0498694
O    1.3471309  -0.3651253  -2.5457564
H    0.8295626   0.2705124  -3.0396583
H    1.9392990   0.1680888  -2.0157838
O    4.5540916  -1.2357481  -3.7348828
H    3.8783245  -1.9126615  -3.7036040
H    4.8250709  -1.1254054  -2.8237045
O    3.5087121   0.6449514  -4.9596562
H    3.9216025  -0.0927525  -4.4723164
H    2.6641268   0.3729412  -5.3657001
H    3.3914018   1.4264214  -4.3871804
61
   Energy =    -1136.439705      kJ/mol
O    0.0794838  -1.5381558  -3.8041406
H    0.0652866  -2.1571720  -4.5338451
H   -0.1172529  -0.6914150  -4.2043605
O    1.1099121  -2.5523131   0.5080760
H    1.6160525  -2.1364628  -0.1895926
H    1.4957800  -3.4235053   0.5974145
O    2.0539375  -1.0047040  -1.7483398
H    1.5435889  -1.1873837  -2.5370247
H    2.7662536  -0.4408067  -2.0491334
O    0.2639180  -0.1631494   2.0987859
H    0.4398705   0.3400883   1.3040257
H    0.5017517  -1.0617057   1.8710076
O    2.2510549   3.4252003   0.5196831
H    2.9144081   3.0800745   1.1169284
H    1.7986492   2.6491079   0.1897422
O   -0.4329656   1.1900677  -4.6022324
H   -0.6716707   1.5782396  -5.4437749
H    0.3045299   1.7173316  -4.2957287
O    0.2696844   3.7899011   2.6978533
H    0.9471112   3.7651436   2.0223304
H    0.5250972   3.1076409   3.3184471
O    3.9658269   1.1711408  -2.2177763
H    4.2122999   1.0662881  -1.2990227
H    4.7985037   1.2650976  -2.6800238
O   -1.3219468  -2.1582705  -1.2782331
H   -0.8900002  -2.0136585  -2.1198748
H   -0.6084360  -2.3662461  -0.6753237
O    1.1654363   5.0277800  -1.6174956
H    1.4966483   5.9194573  -1.7226684
H    1.6344960   4.6861397  -0.8564988
O    4.3344545   0.4742470   0.5399752
H    4.8900391  -0.2694569   0.7725296
H    4.2347185   0.9633877   1.3564587
O   -1.7638342   1.6944757  -2.0453450
H   -2.3962852   1.0224558  -1.7918766
H   -1.5072304   1.4580928  -2.9364841
O    0.6475006   1.2283172  -0.4160070
H   -0.1373122   1.3987489  -0.9364617
H    1.1089629   0.5411304  -0.8962967
O   -1.5280978   4.2207159  -0.8325353
H   -0.6760117   4.5654502  -1.0989165
H   -1.6490236   3.4386244  -1.3706440
O    3.7720706   2.2337798   2.7724237
H    4.4064522   2.6761844   3.3360631
H    3.0710241   1.9647950   3.3657468
O   -2.3960947   1.0219533   1.5795881
H   -2.7791463   0.5680974   0.8291632
H   -1.6165233   0.5109214   1.7963049
O    1.3278641   1.4816680   4.2108917
H    1.0781261   1.1868435   5.0864262
H    0.9379169   0.8370983   3.6207032
O    1.6973358   2.6340353  -3.3962316
H    2.4587744   2.2197962  -2.9906846
H    1.5487312   3.4235574  -2.8762097
O   -3.4155550  -0.3272779  -0.7722708
H   -2.8134885  -1.0530061  -0.9356285
H   -4.2863038  -0.7094255  -0.8800254
O   -1.8405728   3.4089866   1.4702949
H   -1.0307688   3.5640575   1.9921723
H   -1.7406162   3.7341274   0.5557033
H   -2.0975461   2.4677595   1.4858451
61
   Energy =    -1136.375052      kJ/mol
O    2.3246699   4.0625285  -3.6450070
H    2.3537546   4.7579428  -4.3018207
H    1.4343151   4.0995743  -3.2960841
O    0.8580508  -2.5440959   1.1943243
H    0.5923113  -2.8124469   0.3149942
H    0.7179770  -3.3214411   1.7346622
O    0.3283332   0.0882540   2.4797206
H   -0.4830124   0.4187590   2.0945766
H    0.4518040  -0.7712613   2.0774276
O   -0.8665061  -0.2247546  -1.2072357
H   -0.6719877  -1.1496465  -1.3575309
H   -0.0171913   0.1697633  -1.0100778
O   -1.3257024   1.4314101  -3.6060642
H   -2.2100394   1.3526021  -3.9632597
H   -1.3001102   0.7993016  -2.8879868
O    0.2478984  -2.9619677  -1.6271754
H   -0.2131741  -3.6984308  -2.0282810
H    0.8557680  -2.6629956  -2.3031647
O   -1.1395625   3.8240145   0.4839322
H   -1.5932912   3.0130672   0.7127246
H   -1.7253709   4.5190194   0.7833450
O    4.4567200  -2.3174845  -1.9106971
H    4.9957983  -3.0721685  -2.1467011
H    3.7441577  -2.3228569  -2.5495064
O    5.1198073   0.5511629  -2.2969637
H    4.3000171   0.7471422  -2.7501606
H    5.0833123  -0.3908643  -2.1323305
O    3.6488812   4.0244291  -1.0293949
H    2.9110354   3.9557521  -0.4238221
H    3.2439241   4.0906823  -1.8939592
O   -2.1221651   1.1412860   1.0382133
H   -3.0036190   0.8419496   1.2602223
H   -1.8893274   0.6415494   0.2559722
O   -0.1461332   3.7652826  -2.3148121
H   -0.6213265   3.0415179  -2.7224973
H   -0.5110047   3.8244422  -1.4320776
O    3.3753204  -1.2404108   0.5609865
H    3.7580594  -1.6932451  -0.1902146
H    2.6403157  -1.7934437   0.8251344
O    2.1144131  -1.8041020  -3.5934345
H    2.0328134  -2.0399038  -4.5173340
H    2.1407706  -0.8474654  -3.5917205
O    2.2968947   1.9461679   3.3533984
H    2.2826628   2.1012254   4.2976473
H    1.6187178   1.2866459   3.2086286
O    1.6768546   3.4116500   0.9138551
H    0.7440749   3.6241618   0.8891162
H    1.8292841   3.1057179   1.8077354
O    2.4413582   1.0812889  -3.3701706
H    2.3747532   1.9741637  -3.7080901
H    2.1561305   1.1479943  -2.4591016
O    1.7567272   0.9190743  -0.6128707
H    2.3044981   0.2877467  -0.1467980
H    1.7481137   1.6916838  -0.0482012
O    4.5193033   1.1038780   1.6656089
H    4.1971890   0.2353805   1.4251808
H    3.8684529   1.4386051   2.2822148
O    5.1674992   2.1889572  -0.4449738
H    4.5816054   2.9356324  -0.6716681
H    4.9170710   1.7883695   0.4088416
H    5.1846263   1.5226995  -1.1577101
61
   Energy =    -1136.148273      kJ/mol
O    0.4084139   3.2628905  -5.4615097
H   -0.2799868   3.6007157  -4.8889453
H    0.2060584   3.6299174  -6.3218554
O    0.0564056   1.2589264   3.2387339
H    0.2594151   2.1936052   3.2068923
H    0.4640766   0.9526336   4.0485736
O    0.7270050   4.1513792   2.9494379
H   -0.0273099   4.5265687   2.4954632
H    0.8053415   4.6678910   3.7512672
O   -1.8368274   2.6035933   0.2517891
H   -1.1835854   2.2949622  -0.3758040
H   -2.1103100   1.8151665   0.7202352
O   -2.6592842   1.1621973  -2.8663319
H   -3.5405377   0.9418391  -3.1674728
H   -2.4840631   0.5389437  -2.1615598
O   -2.2993325   0.1783759   1.8986159
H   -3.0176663  -0.1206748   2.4557662
H   -1.6183909   0.4530369   2.5124002
O   -0.8641702   5.8299607  -1.3329539
H   -1.0873225   6.7248840  -1.5882316
H   -1.1880505   5.7487960  -0.4360899
O    0.8344768  -2.2059450  -0.8329727
H    1.0894628  -1.5790077  -0.1563761
H    1.1033036  -3.0561190  -0.4854275
O    2.0717296  -0.8056177  -3.0786045
H    1.7144145  -1.3374512  -2.3677386
H    1.3025553  -0.4319452  -3.5082451
O    2.7669149   3.1536797  -3.7595757
H    2.0761180   3.1698950  -4.4216844
H    2.4537498   3.7412016  -3.0721188
O   -1.6200495   5.1309696   1.4510766
H   -2.4478183   5.4195885   1.8349374
H   -1.8102150   4.2626663   1.0964814
O   -1.5251344   3.8369593  -3.4403710
H   -1.4334420   4.4200960  -2.6871145
H   -1.9820333   3.0700546  -3.0954770
O    1.2456605   0.1687730   0.7841832
H    0.8394493   0.5073452   1.5818126
H    0.8745491   0.7018974   0.0813988
O   -1.8492084  -0.7084767  -0.8572434
H   -1.9847756  -0.5847469   0.0819923
H   -1.0709185  -1.2622380  -0.9161035
O    2.9965095   4.1564625   1.0593889
H    2.3275205   4.1843762   1.7431475
H    3.6890876   4.7349603   1.3780223
O    1.6800462   4.4838148  -1.5105362
H    2.1036016   4.5155166  -0.6529541
H    0.9064919   5.0393373  -1.4164098
O   -0.0921082   0.6686086  -4.1440714
H   -1.0167220   0.7259092  -3.9039522
H    0.0501173   1.4126159  -4.7289444
O    0.4838247   1.8108386  -1.4437480
H    0.2934704   1.5182424  -2.3348170
H    0.8606319   2.6836622  -1.5535048
O    3.6787512   1.5557417  -0.1417998
H    3.5642422   2.4384262   0.2097781
H    2.9685015   1.0478112   0.2498674
O    3.5161867   1.1278868  -2.5768564
H    3.2148370   1.9160080  -3.0669982
H    3.5770073   1.3074930  -1.6196584
H    2.9444774   0.3580109  -2.7574808
61
   Energy =    -1136.142696      kJ/mol
O   -3.2596287  -3.4973173  -0.6718468
H   -3.3566433  -4.2920709  -1.1960663
H   -3.1151324  -2.8027584  -1.3141551
O   -1.5802312  -3.0634261   4.1133013
H   -1.4975643  -3.1491362   3.1637376
H   -1.5760950  -3.9642053   4.4364588
O   -1.1580981  -3.0167257   1.3010579
H   -0.3100415  -2.9590395   0.8613720
H   -1.7743287  -3.2421875   0.6044389
O   -2.8736796  -0.7053313   5.2064668
H   -2.5211769  -1.4993890   4.8051371
H   -3.5286793  -1.0216430   5.8283780
O    1.1905474   0.9220147   1.6945835
H    1.7926521   0.2191031   1.9379690
H    0.3287325   0.5060856   1.6832051
O   -2.6834568  -1.2124498  -2.3446338
H   -1.7690332  -0.9867358  -2.1751226
H   -2.8018854  -1.0464043  -3.2796498
O   -0.0503082   2.5477348   3.7987801
H   -0.1459313   1.9864286   4.5679633
H    0.4759836   2.0309880   3.1889925
O    1.4460155  -2.4721381   0.1235225
H    2.0112916  -3.0520923  -0.3863474
H    1.9880037  -2.1989787   0.8634442
O   -5.0208797  -2.8069810   1.5686784
H   -4.4936410  -3.0933431   0.8231133
H   -5.5848142  -3.5549096   1.7647191
O    0.7139185   2.2806387  -0.7996430
H    1.0500775   1.9664278   0.0394755
H    1.3880044   2.8805577  -1.1183225
O    0.9264333  -1.5294420   4.5933231
H    0.1477183  -2.0651897   4.4435619
H    0.6087483  -0.7805838   5.0974451
O   -3.4752866   0.7220972  -0.2875047
H   -4.2886401   0.4674202   0.1477506
H   -3.3749720   0.0884635  -0.9976431
O   -1.4944877  -0.1213989   1.7589624
H   -1.4105529  -1.0650498   1.6235770
H   -2.1128964   0.1631067   1.0862972
O   -1.9231514   3.0125538   0.2210274
H   -2.4625790   2.2906818  -0.1011058
H   -1.0551475   2.8451921  -0.1455932
O    2.7990678  -1.4362471   2.4556758
H    3.7009012  -1.4503330   2.7755967
H    2.2639489  -1.5337738   3.2430687
O   -3.9363264   1.3406909   3.4097529
H   -3.5601488   0.6241554   3.9205549
H   -4.5080005   0.9084743   2.7755378
O   -0.4675407   0.7460413   6.0248852
H   -1.3235878   0.3411956   5.8865577
H   -0.4744131   1.0129881   6.9438757
O   -0.0412842  -0.5550500  -1.5633199
H    0.2263709   0.3411483  -1.3607350
H    0.5037078  -1.1015853  -0.9975158
O   -5.6397213  -0.0176894   1.4819218
H   -5.5713374  -0.9712236   1.5260514
H   -6.5781518   0.1517685   1.4014023
O   -2.2170860   2.9377176   2.6704170
H   -1.3717676   2.7693242   3.1278731
H   -2.0991513   2.9530008   1.7018906
H   -2.8981147   2.2906734   2.9344611
61
   Energy =    -1136.005291      kJ/mol
O    4.6597318   2.7229305  -2.6821119
H    5.1834900   3.4995228  -2.8781551
H    3.9070097   3.0581732  -2.1954159
O   -1.0633277  -3.9411471  -0.4459887
H   -1.1719656  -4.8902159  -0.3883915
H   -0.2772642  -3.8218352  -0.9786425
O   -0.3424412  -2.3241684   1.9187939
H   -0.9548118  -2.4982443   2.6333224
H   -0.6380928  -2.8907487   1.2064540
O   -0.9849148   0.1338345  -1.9728247
H   -1.5013918  -0.6411560  -2.1930349
H   -0.0865620  -0.1886663  -1.9034940
O    0.2368945   2.3641087  -3.4276196
H   -0.3407586   1.7071033  -3.0396608
H   -0.3549431   2.9721793  -3.8701460
O   -2.5150134  -2.3317365  -2.5086251
H   -3.4661056  -2.3344611  -2.4024772
H   -2.1954577  -2.9152061  -1.8206580
O    1.3392359   2.4900747   1.3621503
H    0.5712958   1.9198029   1.3319954
H    1.1376355   3.1274507   2.0469570
O    1.6077922  -3.5370412  -4.9674994
H    0.7299072  -3.2106559  -5.1640744
H    1.7212853  -4.2863314  -5.5519092
O    3.7281104  -1.7185746  -4.2219997
H    3.0499979  -2.3091027  -4.5495531
H    3.3467611  -0.8449980  -4.3073689
O    5.2740997   0.3573237  -1.1170158
H    5.1645170   1.1549834  -1.6342990
H    4.6646247   0.4599463  -0.3863585
O   -0.6948983   0.5175821   1.0187751
H   -0.8956987   0.4381574   0.0864542
H   -0.5890906  -0.3849815   1.3188332
O    2.1954132   3.1828198  -1.3664726
H    1.8655001   3.0263079  -0.4818752
H    1.4513984   2.9912394  -1.9370777
O    1.1835663  -3.2151258  -2.0837900
H    1.3114991  -3.4299299  -3.0075560
H    1.4085038  -2.2871117  -2.0201954
O   -0.9972651  -2.4020720  -5.0312877
H   -1.5610359  -2.1153483  -5.7494821
H   -1.5708051  -2.4107400  -4.2652407
O    2.5570530  -2.1910258   2.0800011
H    1.6057646  -2.2766190   2.1397965
H    2.8773789  -2.4738606   2.9362995
O    3.2094830   0.3422595   0.8237907
H    2.6504304   1.0467973   1.1508042
H    2.9958791  -0.4092452   1.3764800
O    2.7317092   0.9391763  -4.0498042
H    3.4053394   1.5575921  -3.7676065
H    1.9230841   1.4509976  -4.0537552
O    1.8613836  -0.4817555  -1.6397791
H    2.2270840   0.0625240  -2.3368260
H    2.2725887  -0.1548804  -0.8398327
O    3.6273465  -3.2814172  -0.4236020
H    2.8073105  -3.4259488  -0.8953041
H    3.3570433  -2.9324370   0.4255153
O    4.8749936  -1.8762487  -2.0526250
H    4.3860873  -2.4215778  -1.4078208
H    4.4095126  -1.8375917  -2.9093739
H    5.0473758  -0.9820233  -1.7021524
61
   Energy =    -1135.984816      kJ/mol
O    0.8416624   3.1446285  -1.8089896
H    1.2572014   3.6065330  -1.0811002
H    0.7986330   3.7934251  -2.5111739
O    0.0217392  -1.4987256  -3.0270713
H    0.6780373  -0.8268117  -2.8436163
H    0.0570884  -1.6153677  -3.9762796
O    1.7887003   0.4352188  -1.8956889
H    1.6008203   1.3719975  -1.9504439
H    2.7315355   0.3887226  -1.7383639
O   -3.3494784  -2.4686581   0.7809915
H   -2.9389777  -1.9304854   0.1044483
H   -4.2193271  -2.6667130   0.4345977
O    2.8356862  -1.6912313   2.0161084
H    3.2831832  -2.1407387   1.2994908
H    2.1806112  -1.1437840   1.5836395
O    2.0343477   4.1197086   0.6497223
H    2.4465249   4.9329270   0.9406468
H    2.6918006   3.4446881   0.8169173
O    0.4504915  -2.8968286   3.2093243
H   -0.0045178  -3.3581145   2.5050281
H    1.2850626  -2.6325689   2.8226602
O    4.5174349  -0.0642120  -0.9950145
H    5.3561401   0.0654127  -1.4373067
H    4.4490922  -1.0122934  -0.8840095
O   -1.7282327  -0.6877759  -0.7815799
H   -0.9751998  -0.6102341  -0.1961059
H   -1.3491623  -0.9128141  -1.6310001
O    3.6810964   0.4622457   3.7451570
H    4.3392842   0.2834611   4.4164811
H    3.5376821  -0.3826367   3.3191790
O    1.1481533  -3.2529693  -0.9026663
H    0.7269214  -2.7779196  -1.6187269
H    0.4251179  -3.5263323  -0.3384467
O   -0.0171992   2.5335676   1.9913496
H   -0.8414985   2.5226511   1.5052809
H    0.5238919   3.1748524   1.5311045
O    0.7290143  -0.0661626   0.8064253
H    0.5693305   0.7876874   1.2080377
H    1.1379099   0.1373078  -0.0345595
O    0.8622038   1.0337431   4.2183081
H    1.8033928   0.8964805   4.1126029
H    0.6300286   1.6482730   3.5223921
O    3.9351896  -2.8581843  -0.4794140
H    3.0363885  -3.0871156  -0.7152072
H    4.4281264  -3.6698765  -0.5978212
O   -2.6354369  -0.3105681   2.6969506
H   -2.9570794  -1.0288438   2.1524533
H   -2.6214870   0.4462900   2.1114401
O   -0.9576134  -4.1611073   1.0083250
H   -1.1714682  -5.0933334   1.0410648
H   -1.8065883  -3.7220656   0.9600013
O    3.6874637   1.8555268   1.0777406
H    3.7771265   1.4388760   1.9346034
H    4.0355970   1.2120604   0.4608083
O   -2.4938361   1.8104519   0.6300514
H   -2.3125790   1.1738880  -0.0611675
H   -3.1760200   2.3733560   0.2645170
O   -0.6735811  -0.8758178   4.0586498
H   -1.4519590  -0.6454904   3.5171123
H   -0.2299945  -1.6760675   3.7195082
H   -0.0520922  -0.1262835   4.1229568
61
   Energy =    -1135.872688      kJ/mol
O   -3.2110768  -3.3820615   2.7350058
H   -3.7084269  -4.0416269   3.2181907
H   -2.5404087  -3.8812606   2.2693280
O    1.3136382  -2.6839912   3.4131267
H    2.1132860  -2.2075055   3.6353340
H    1.6223001  -3.5135132   3.0491590
O   -0.9384318  -4.3236839   1.0926823
H   -0.7242619  -3.4178873   0.8701626
H   -1.2209925  -4.7132441   0.2654861
O    3.7175552  -0.9958375   3.6488115
H    4.1176934  -1.5610982   2.9883412
H    4.4152360  -0.8395784   4.2849529
O    1.3654700  -2.6927736  -1.7027415
H    0.9725145  -2.4574127  -0.8624782
H    1.3599844  -3.6497303  -1.7101633
O   -3.7299244  -1.3213896   0.7445355
H   -4.6566559  -1.0971333   0.6625038
H   -3.7054719  -1.9940296   1.4248360
O    3.5737510  -1.0992743  -0.6243733
H    3.8985391  -1.6514829   0.0865624
H    2.9404624  -1.6494367  -1.0849363
O   -1.5817347  -5.3362720  -1.6340625
H   -1.9035711  -4.4464477  -1.7771895
H   -2.2880943  -5.9000741  -1.9487602
O   -1.2704140  -1.5766192   4.1199528
H   -0.4523606  -2.0540759   3.9832959
H   -1.9468782  -2.1544198   3.7672575
O   -0.3778187  -0.8746837  -3.1394112
H   -0.2631182  -0.8193757  -4.0879027
H    0.2839179  -1.5045221  -2.8543509
O    2.0220678  -4.7849382   1.2954061
H    2.2168945  -5.3378687   0.5389924
H    1.0715626  -4.6757188   1.2739050
O   -1.5368726   0.5366701   0.9480009
H   -2.3450521   0.0258111   0.9894757
H   -1.3988192   0.8399755   1.8451065
O    0.3830441  -1.6677719   0.8033802
H    0.7195780  -1.8463987   1.6812689
H   -0.2324128  -0.9451123   0.9251469
O    0.2078866   1.1935572  -1.1766293
H    0.0128829   0.5749985  -1.8803409
H   -0.4830159   1.0473265  -0.5307799
O    1.3039062  -5.6288345  -1.6321134
H    1.6577828  -6.1674756  -2.3395655
H    0.3544565  -5.7001979  -1.7285692
O    2.0045487   1.0196526   2.4632262
H    2.5302340   0.3933859   2.9605150
H    1.1688761   1.0536847   2.9283547
O    4.2885105  -2.9561510   1.5562247
H    5.0832355  -3.4875873   1.5133432
H    3.5738935  -3.5857650   1.4626292
O   -2.2856569  -2.5727645  -1.5396014
H   -2.7686579  -2.0737765  -0.8811393
H   -1.8039067  -1.9112613  -2.0357683
O   -0.6155338   1.1364728   3.6661334
H   -0.8843730   0.2675235   3.9636295
H   -0.9170411   1.7292487   4.3542914
O    2.3361931   0.9373146   0.0398649
H    1.4956397   1.0200696  -0.4488142
H    2.1907608   0.9736768   1.0040811
H    2.8167149   0.1274558  -0.2158952
61
   Energy =    -1135.792314      kJ/mol
O   -1.2590405  -4.2031353  -1.2182984
H   -1.6941009  -4.9335898  -0.7789695
H   -1.2938453  -3.4871420  -0.5842688
O    2.2435858   3.1201682  -1.1904262
H    1.4034628   2.9828984  -0.7531602
H    2.4915289   4.0147024  -0.9576515
O    1.7752924   1.3592287  -3.5450256
H    1.4910087   0.6398978  -2.9814681
H    1.9844712   2.0699452  -2.9392390
O   -1.5500585   0.6320026  -2.0832628
H   -1.5815217   0.8918965  -3.0037608
H   -2.3728878   0.1654999  -1.9377345
O   -3.6912939  -1.1195847  -1.2040322
H   -4.6420672  -1.1119202  -1.0953004
H   -3.5395684  -1.7060097  -1.9449346
O   -0.1375685   2.0880615  -0.0289719
H   -0.6869865   1.6521562  -0.6801076
H   -0.2383750   1.5592594   0.7622662
O   -1.2143665  -1.4231763  -5.6097181
H   -1.6208304  -1.5564758  -6.4657962
H   -1.1855125  -0.4725166  -5.5035825
O    2.4424604  -0.4413527   2.4861096
H    3.1970752  -0.4334659   3.0746209
H    2.7787263  -0.0930067   1.6606210
O    1.3947391  -2.7062306   0.9279831
H    0.5336888  -2.3708197   0.6790991
H    1.7509470  -2.0397584   1.5151644
O    1.2638091  -4.5579044  -2.5797820
H    0.4005589  -4.5217207  -2.1682711
H    1.2024796  -3.9530484  -3.3188619
O   -0.8725046   1.3589068  -4.8810880
H    0.0166813   1.5002171  -4.5566947
H   -1.0996328   2.1773863  -5.3219454
O   -2.7038128  -2.6964435  -3.3741402
H   -2.1211673  -3.2686296  -2.8751627
H   -2.1599263  -2.3645568  -4.0882061
O    2.9074707   0.3600022  -0.2780484
H    2.1363890  -0.0522964  -0.6670141
H    2.8047719   1.2914491  -0.4722412
O   -0.3837622   0.2378975   2.3024999
H   -0.7950175   0.5160455   3.1206405
H    0.5321414   0.0855930   2.5343947
O    3.5450784  -0.6864415  -4.6975679
H    4.1748355  -0.4576183  -5.3808667
H    3.1127946   0.1401144  -4.4835881
O    1.2068429  -2.4183819  -4.4327022
H    1.9731804  -1.9198417  -4.7156082
H    0.4942054  -2.0957348  -4.9839716
O   -1.3825811  -1.7879581   0.4518274
H   -2.1790692  -1.5063723   0.0021970
H   -1.2190357  -1.1037292   1.1006225
O    0.8624646  -1.0068007  -1.8769514
H    0.8934990  -1.5247866  -2.6810526
H   -0.0274313  -0.6556155  -1.8523469
O    4.1769511  -1.6735922  -1.9841272
H    3.9386245  -0.8999461  -1.4737123
H    4.0412810  -1.4112292  -2.8944077
O    2.7851138  -3.4477918  -0.9631061
H    2.2067920  -3.8874117  -1.6146149
H    3.3148057  -2.7415607  -1.3788581
H    2.2718234  -3.1071525  -0.2063476
61
   Energy =    -1135.767427      kJ/mol
O   -0.5780744   0.2610194  -2.9473899
H   -0.8344020   1.0214788  -2.4259985
H   -0.6243084   0.5652032  -3.8535830
O    0.4897798  -3.9074494  -1.6876657
H    0.9563851  -4.4698269  -2.3056157
H    1.0136376  -3.1074915  -1.6490424
O    1.4147146  -1.1560726  -1.3782290
H    2.1974628  -0.6364001  -1.1963033
H    0.9079215  -0.6204354  -1.9882329
O   -0.5548505  -4.0100772   1.0994563
H   -0.4367629  -3.0606632   1.1222528
H   -0.2535535  -4.2681700   0.2285605
O    0.2416276   0.2713243   3.6533653
H    0.9756831   0.8851938   3.6400268
H    0.2048346  -0.0775757   2.7629911
O   -1.2489976   2.2873720  -0.9798182
H   -0.4381218   2.3321351  -0.4735298
H   -1.5184468   3.1999685  -1.0818779
O   -0.4232901  -2.3425539   4.7856590
H    0.0965847  -3.0610335   4.4259808
H    0.0346341  -1.5509213   4.5037467
O    3.5815468   0.5919789  -0.5432801
H    4.3187376   0.9337648  -1.0488327
H    3.9561249   0.3759517   0.3104616
O   -1.9639087  -2.2017905  -2.0961385
H   -1.5542872  -1.4125520  -2.4499238
H   -1.2532358  -2.8411663  -2.0514849
O    2.4756480   2.1044614   3.2010388
H    3.2016538   1.5116574   3.0077766
H    2.8479595   2.7523243   3.7989595
O    2.3744399  -2.1259631   2.2842141
H    2.1640994  -2.9715436   2.6799434
H    1.5459229  -1.8218583   1.9141721
O   -2.6525234   0.3541075   0.7023928
H   -2.3843632   1.0092225   0.0583697
H   -3.2563016  -0.2161896   0.2269306
O   -0.1349042  -1.0935695   1.0775611
H    0.3353944  -0.9945592   0.2499938
H   -0.9792074  -0.6694144   0.9255879
O   -2.6996387   0.5538634   3.5514423
H   -1.7690799   0.7119387   3.7093152
H   -2.7974870   0.6271778   2.6022838
O    4.2815866   0.0012521   2.2471069
H    5.1263755  -0.2687500   2.6066647
H    3.7220505  -0.7688448   2.3457039
O   -3.2383100  -3.1863492   1.9637741
H   -3.6295407  -2.7624425   1.2001689
H   -2.4461971  -3.6041191   1.6263177
O    1.0169883  -4.5283493   3.5023321
H    0.4566705  -4.5982726   2.7296705
H    1.0894974  -5.4254122   3.8277116
O    1.2009720   2.0882899   0.4515711
H    1.4806387   2.2949294   1.3431640
H    1.9716673   1.6934758   0.0441379
O   -4.2084617  -1.8292696  -0.4251471
H   -5.0495503  -1.9712571  -0.8590375
H   -3.5559234  -2.0345714  -1.0943976
O   -2.7176476  -1.9045894   3.9906466
H   -2.9506281  -2.4171900   3.1936859
H   -1.8349112  -2.1513773   4.3253969
H   -2.7784848  -0.9448433   3.8252018
61
   Energy =    -1135.464652      kJ/mol
O   -1.1564473  -1.3683885  -1.9743380
H   -1.0045032  -2.3107301  -1.9053695
H   -0.8665928  -1.1429916  -2.8580981
O    0.0862965  -3.6679196   1.2550812
H   -0.1688934  -3.9206569   0.3680337
H   -0.4493287  -4.2195646   1.8248571
O   -0.3828601  -4.2105518  -1.5659650
H   -0.7472722  -4.9806110  -2.0019282
H    0.4353124  -4.0366962  -2.0309588
O    1.0984519  -0.8991237   1.4911276
H    1.4337933  -0.8845154   0.5949223
H    0.5546648  -1.6856227   1.5307024
O    4.9361854  -1.3750310  -1.4775886
H    4.0146895  -1.1398099  -1.3709691
H    4.9452998  -2.3312492  -1.4399707
O   -0.0436322  -0.3440572  -4.4904923
H   -0.5422273  -0.2377008  -5.3003951
H    0.8130656  -0.6606248  -4.7763335
O    5.0251271   0.3162668   0.9421779
H    4.6378350  -0.2235775   1.6309625
H    5.1672801  -0.2890931   0.2147281
O    2.0083644  -3.1947285  -2.7769969
H    2.2896302  -2.7457013  -3.5739382
H    2.8035014  -3.6085452  -2.4417894
O   -2.2124614   0.3550541   0.0555113
H   -1.9259572  -0.2735323  -0.6067921
H   -3.1107638   0.0955789   0.2594149
O    4.9391513   0.2248911  -3.9004984
H    5.1295057  -0.3119051  -3.1314299
H    5.7990389   0.4406301  -4.2609166
O    3.0699700  -3.8570220   1.0924413
H    2.1174704  -3.8717307   1.1839804
H    3.3575613  -3.1676147   1.6906553
O    0.8518012   1.6303936  -2.5538869
H    0.3694512   1.1488648  -3.2256902
H    0.1726217   2.0426571  -2.0204028
O    2.1288458  -0.6453560  -1.2253110
H    1.6373054   0.0659378  -1.6355554
H    1.8615509  -1.4291255  -1.7050089
O    3.5757456   2.3133885  -2.3062251
H    4.0622509   1.6882516  -2.8432238
H    2.6577739   2.1528173  -2.5239317
O    4.3560673  -4.2707962  -1.3997185
H    4.8873289  -5.0666722  -1.4136378
H    3.9731786  -4.2535937  -0.5228197
O    1.3264058   1.9687187   1.0829609
H    0.5735919   2.2824299   0.5822536
H    1.1006358   1.0684934   1.3163564
O    3.6215056  -1.3774245   2.8488753
H    3.6050365  -1.2597269   3.7984685
H    2.7391079  -1.1419560   2.5629031
O    2.6620927  -1.3557013  -4.9886735
H    3.3933004  -0.8080525  -4.7035989
H    2.9209604  -1.6690562  -5.8550727
O   -0.9185213   2.7852836  -0.5875834
H   -1.5254925   2.0780217  -0.3702870
H   -1.4388407   3.5834926  -0.4982441
O    3.5891382   2.1617352   0.1607764
H    2.6808640   2.0934964   0.5108721
H    4.1480876   1.4282599   0.4797984
H    3.5906872   2.2106747  -0.8137944
61
   Energy =    -1134.565562      kJ/mol
O   -0.2491264   0.1392945   1.0267164
H   -0.8315160   0.8908085   1.1358049
H    0.6272443   0.5205380   0.9769272
O   -2.2157722  -3.7387700  -0.4803967
H   -1.7923953  -3.3085887   0.2622656
H   -3.1383976  -3.7926563  -0.2319818
O   -1.6547538  -3.2106746  -3.2939930
H   -2.0073661  -2.3416625  -3.4846073
H   -1.9104423  -3.3794309  -2.3873531
O   -2.1897781   2.2495565   1.1576028
H   -2.8899955   1.6063599   1.2664375
H   -2.4742492   3.0031915   1.6742863
O    2.2708175  -1.7333533  -0.1678689
H    2.5335943  -2.0458686  -1.0333940
H    2.1268184  -2.5307778   0.3412771
O    1.4307310   2.2304239  -1.8728511
H    1.8874241   1.9561793  -1.0778212
H    1.9049179   3.0085619  -2.1652536
O   -2.8238505  -0.5407339  -2.2766055
H   -3.6769856  -0.6612878  -1.8600979
H   -2.6462468   0.3958551  -2.1922886
O    2.4919945   0.9927584   0.5271571
H    3.2187224   1.1723662   1.1233607
H    2.5855885   0.0659863   0.3076468
O   -3.5819029  -2.5045504   2.7942062
H   -3.6582639  -2.5972673   3.7436397
H   -2.6430217  -2.5720807   2.6216000
O   -1.4977526   1.9083013  -1.6591525
H   -0.5703028   2.1255620  -1.7512717
H   -1.7205155   2.1810719  -0.7693075
O   -5.3378378  -1.1066736  -1.0084682
H   -5.3733578  -1.9813232  -0.6217156
H   -6.2192858  -0.9602494  -1.3511938
O    0.3309067  -5.2228067  -0.9176014
H   -0.5546289  -4.8683703  -0.8398008
H    0.5928349  -5.0183707  -1.8150704
O    0.9611369  -4.3175789  -3.7378353
H    0.1012549  -3.8981971  -3.7138935
H    0.9069457  -4.9337868  -4.4680424
O   -3.9817535   0.0738271   1.3518344
H   -3.8586184  -0.7064282   1.8921035
H   -4.4902436  -0.2323337   0.6011317
O   -5.0265575  -3.5724412   0.5046426
H   -5.5778456  -4.3366405   0.6717715
H   -4.7013173  -3.3181813   1.3680208
O   -0.8574455  -2.5524320   1.8482442
H   -0.0490154  -3.0636410   1.8173015
H   -0.5819242  -1.6564792   1.6553508
O    1.5643832  -4.1069959   1.3985751
H    1.2207402  -4.5985103   0.6528041
H    2.0560016  -4.7530438   1.9053144
O    2.9274262  -2.4034168  -2.9084915
H    2.3653528  -3.0997943  -3.2475831
H    3.7790321  -2.5637480  -3.3145857
O    0.8752582  -0.3813459  -2.9883609
H    1.6528719  -0.9372562  -3.0345347
H    1.2129781   0.4846412  -2.7606270
O   -0.6413139  -1.0561867  -1.1463057
H   -0.4862919  -0.5657933  -0.3170482
H   -1.5394307  -0.8938432  -1.4915831
H    0.0385091  -0.8469201  -1.8143130
61
   Energy =    -1134.284982      kJ/mol
O    0.4158415   3.3827933  -0.0978279
H   -0.1940814   3.4124241   0.6390354
H    1.2783068   3.4994192   0.3001711
O    0.8607215   1.1684477  -3.6590779
H    1.3092476   1.9667265  -3.9373342
H    1.5149131   0.4776334  -3.7623264
O    0.2792766  -1.9883457  -2.3249061
H    0.3045688  -1.5636681  -1.4676660
H    1.0960540  -1.7236889  -2.7476147
O    3.1094508   3.6465304   0.8875314
H    3.4690282   3.4681619   0.0187737
H    3.6491298   4.3595239   1.2284684
O   -3.1581902   2.0728497  -0.3436971
H   -3.3263799   1.1425588  -0.4924331
H   -3.1774391   2.4625366  -1.2175534
O   -0.3792345   0.7365353   2.6865206
H   -0.8960427   1.5311441   2.5547729
H   -0.6017510   0.4500613   3.5721109
O    2.2106585   0.3154335  -0.8723967
H    3.0321472  -0.1018735  -1.1309744
H    2.2912285   0.4375180   0.0733597
O   -1.7226900   3.1515202   1.8374393
H   -2.2320722   3.8316927   2.2776057
H   -2.2955676   2.8380847   1.1378532
O    2.0292180   3.7762117  -4.1010363
H    1.2329060   4.1348644  -3.7097477
H    2.2184056   4.3589570  -4.8362011
O    2.4326129   0.9500398   1.9220745
H    2.6758753   1.8662969   1.7911260
H    1.5409055   0.9859038   2.2676507
O    4.8119853  -0.1109771  -2.2841828
H    4.8269600   0.8455300  -2.2573301
H    5.6966928  -0.3717312  -2.0289354
O   -1.9913875   0.8191383  -4.1749528
H   -2.1872719  -0.0787619  -3.9080151
H   -1.0367789   0.8767827  -4.1395853
O   -2.4565322  -1.9187766  -3.1350866
H   -1.5312402  -2.0425476  -2.9244524
H   -2.6823712  -2.6751623  -3.6761306
O    3.6287381   2.7102420  -1.8778501
H    3.1791801   3.1592855  -2.5934679
H    3.0256199   2.0154384  -1.6145106
O    2.6255645  -1.0787774  -3.8741333
H    2.8671090  -1.6125724  -4.6308171
H    3.4594541  -0.8630939  -3.4570482
O   -0.3428357   4.5026331  -2.6855448
H   -0.1516287   4.3031031  -1.7693140
H   -1.2256100   4.1608368  -2.8260300
O   -2.9794097   3.2404394  -3.0416950
H   -2.7175769   2.4400737  -3.4963481
H   -3.6812228   3.6038987  -3.5813309
O   -3.4182138  -0.8251354  -0.6382043
H   -3.2391628  -1.2333408  -1.4850575
H   -4.1765608  -1.3000890  -0.2988223
O   -0.6421888  -0.5207392   0.0706902
H   -1.5773937  -0.7003308  -0.0241251
H   -0.5480395  -0.2093225   0.9706940
O   -0.3193412   1.4459215  -1.4755137
H    0.2369424   1.2757269  -2.2589471
H   -0.4105642   0.6455321  -0.9248406
H    0.0218691   2.1974171  -0.9549222
61
   Energy =    -1132.165595      kJ/mol
O    0.9894559   2.9005041   0.2024761
H    1.8491677   3.1807581  -0.1109002
H    0.4283808   3.6659648   0.0795290
O   -0.4324805  -1.6251143   0.7110252
H   -1.3832145  -1.5674287   0.8039150
H   -0.1024461  -0.8280812   1.1253521
O    0.3114393  -2.1726565  -2.0413988
H   -0.0240301  -1.9560192  -1.1716977
H   -0.2791832  -1.7224828  -2.6450211
O   -0.9309859   4.9875882  -0.3392754
H   -1.5565891   4.4687560   0.1659821
H   -1.1633238   5.8960300  -0.1479539
O    3.3211230   0.6051767  -0.4334745
H    3.3479237   0.1758057   0.4213784
H    3.2798503  -0.1151239  -1.0622153
O    2.1787580   3.6352618  -3.4701032
H    2.7541812   3.6700936  -2.7062144
H    2.6008670   4.2034659  -4.1141678
O   -2.2045020   0.8884585  -1.0797399
H   -2.7057020   0.1937717  -0.6530549
H   -2.6429189   1.0185074  -1.9204117
O    3.6187992   3.3522781  -0.9785866
H    3.6913758   2.4128198  -0.8112485
H    4.4305471   3.7210225  -0.6308163
O   -2.1583222   0.7930965   3.0190962
H   -1.2142730   0.7654709   2.8646321
H   -2.2446365   0.8166645   3.9719055
O   -0.6825748   3.3436593  -2.7529522
H   -0.8192333   3.9721573  -2.0443155
H    0.2011098   3.5287405  -3.0702813
O   -2.9434087   1.8010187  -3.7050324
H   -3.5700487   2.2575244  -4.2660815
H   -2.2587467   2.4476528  -3.5348752
O    2.1858825  -2.9555071   0.9481531
H    1.2744550  -2.7022568   0.8031860
H    2.1662837  -3.9116801   0.9827996
O   -1.0879276  -0.4904905  -3.9929627
H   -0.2651125  -0.0037520  -4.0366912
H   -1.7669645   0.1790574  -4.0733722
O   -2.4642854   2.9923598   0.9677149
H   -2.4120059   2.3475781   0.2624669
H   -2.4250952   2.4730177   1.7705842
O   -3.3035996  -0.8848600   0.9045684
H   -4.0964768  -1.3788087   1.1124428
H   -3.1321105  -0.3654221   1.6898244
O    0.5978057   0.7501203   2.1151715
H    1.4610422   0.3694486   2.2756798
H    0.7703371   1.5088040   1.5579613
O    3.1614611  -0.6113610   2.2441998
H    3.8256299  -0.7575813   2.9175130
H    2.9244622  -1.4895282   1.9467017
O    3.0002065  -1.3223580  -2.5604157
H    3.5514905  -2.0409556  -2.8695351
H    2.1577249  -1.7329051  -2.3666966
O    1.3945105   0.8889907  -3.4552900
H    1.8418071   1.7264233  -3.5756375
H    2.1002728   0.2588769  -3.3113890
O    0.2748209   0.9410235  -1.1840217
H    0.5647757   1.7288615  -0.6866054
H   -0.6984577   0.8913755  -1.2335138
H    0.6767743   0.9151441  -2.0728127
61
   Energy =    -1131.896268      kJ/mol
O   -1.7997514  -1.0340066   1.6344818
H   -2.5860918  -1.3624062   1.1989664
H   -2.1308884  -0.5045396   2.3596468
O    1.5519258  -0.5341203  -0.7144988
H    1.4811323  -1.4864843  -0.6525112
H    1.7133243  -0.3657483  -1.6426435
O    0.9450788   2.4991045  -2.0312906
H    1.2548557   1.8092742  -2.6178259
H   -0.0054830   2.4988944  -2.1421217
O   -3.8856002  -1.8432468  -0.1814032
H   -3.1670180  -2.0978919  -0.7598897
H   -4.5457155  -2.5250514  -0.3048599
O    0.3244293   1.0909538   2.7991809
H    1.1025769   0.5694097   2.9949598
H    0.6631572   1.9668129   2.6148295
O   -3.5852083   2.5007605   1.7852931
H   -3.2753463   2.0210566   2.5532261
H   -4.2832214   3.0635117   2.1198677
O   -1.9407098   1.9969216  -2.7541715
H   -2.3788801   2.7325574  -3.1816035
H   -2.5324206   1.7444267  -2.0456690
O   -2.3208503   0.8621246   3.7941482
H   -1.3886079   0.9976990   3.6256403
H   -2.3722105   0.6928696   4.7346620
O    0.9752554  -3.3817861  -0.6101380
H    0.8912567  -3.2617811   0.3355862
H    1.3824787  -4.2423625  -0.7072393
O   -3.7162705   1.0446515  -0.7273220
H   -3.7871772   1.4577892   0.1329923
H   -3.8763082   0.1158928  -0.5610495
O   -0.9882658  -0.4511595  -3.9775102
H   -1.5048006  -0.6742800  -4.7516293
H   -1.3919278   0.3493321  -3.6426648
O    3.3718783   1.0240675   0.9597815
H    3.3139214   1.9280072   0.6509367
H    2.7862126   0.5353727   0.3818331
O    2.7473471   3.7288174  -0.1664301
H    3.3282189   4.3291616  -0.6333627
H    2.1612844   3.3884034  -0.8420781
O   -1.5125319  -2.2489776  -1.6704968
H   -0.7021605  -2.6813579  -1.4018026
H   -1.2655994  -1.7323287  -2.4372755
O    1.8090812   0.1060837  -3.5068150
H    0.9544552  -0.1508397  -3.8524391
H    2.4172396  -0.0539261  -4.2281967
O    0.6959986  -2.4994854   2.0784542
H    1.3479738  -1.9179848   2.4691415
H   -0.1022038  -1.9729550   2.0398545
O    2.6603518  -0.6327417   3.1927149
H    3.3498362  -0.8132059   3.8313816
H    3.0930406  -0.1175373   2.5121298
O    1.0174129   3.8187554   2.1136405
H    1.6775963   3.9038803   1.4260630
H    1.1756974   4.5649881   2.6915108
O   -1.0681993   2.8429990   0.3784224
H   -0.4324632   3.2529374   0.9646318
H   -1.8927578   2.8687043   0.8634934
O   -0.7236090   0.4135324  -0.1249680
H   -1.1339263  -0.1368839   0.5684778
H   -0.7514822   1.3599847   0.1109066
H    0.1880330   0.1223600  -0.3155282
61
   Energy =    -1131.524915      kJ/mol
O   -0.3450611   1.8512351   0.0677230
H    0.3998744   2.4519851   0.0724025
H   -1.0715280   2.3676388   0.4161829
O    0.9952912  -2.0376590  -0.3582686
H    0.5258383  -1.4408994  -0.9408004
H    1.7632782  -2.3084782  -0.8609655
O    0.7721419  -2.0192325   4.2240290
H    0.3084281  -1.2004147   4.3982646
H    1.4882536  -1.7695331   3.6403463
O    2.0464575   3.4407816   0.1503159
H    2.5296924   2.7926928  -0.3618522
H    2.4099804   4.2824690  -0.1240284
O   -3.1234587   0.3001147   1.1966664
H   -3.1705504  -0.2704803   0.4298190
H   -3.2932529  -0.2805504   1.9381847
O   -0.9894578   0.3268362   3.9071353
H   -1.1048455   1.2737453   3.9839475
H   -1.8789750  -0.0254928   3.9289217
O    2.3947940  -0.5166559   2.2140264
H    2.4888465   0.4071229   2.4456253
H    3.0572600  -0.6631230   1.5390912
O   -2.6436740   3.0712531   1.3879743
H   -3.3567478   3.6011950   1.0322518
H   -2.9673288   2.1718431   1.3414931
O    1.9334219  -0.3367845  -3.4181635
H    1.8762293  -0.0408330  -4.3264547
H    1.0370682  -0.2740587  -3.0888205
O    1.7122711   2.2065452   2.7649644
H    1.8914782   2.7308517   1.9846832
H    0.9288550   2.6032047   3.1454531
O    4.4543667  -0.9517224   0.2298872
H    5.3856134  -1.0831693   0.4069534
H    4.2555533  -1.5665829  -0.4759960
O   -1.5353996  -3.1372671   0.5832316
H   -1.5199804  -3.2943852   1.5271211
H   -0.6354166  -2.8950929   0.3658990
O   -1.6047478  -3.4859231   3.5071220
H   -1.5791605  -4.3712536   3.8695947
H   -0.7663376  -3.0994576   3.7592409
O    3.2026592   1.2950592  -1.2673762
H    2.8007487   0.8316992  -2.0019623
H    3.6719347   0.6157458  -0.7834701
O    3.4331166  -2.4244577  -2.0394251
H    3.0334304  -1.8282580  -2.6723928
H    3.6563970  -3.2020854  -2.5505927
O   -0.5797905  -0.1571050  -2.0073162
H   -0.5565701   0.5654296  -1.3802150
H   -1.4275840  -0.5756704  -1.8593285
O   -3.0545992  -1.4876556  -1.1591326
H   -2.6228181  -2.1535714  -0.6243688
H   -3.7295912  -1.9667152  -1.6394856
O   -3.3949481  -1.2190758   3.6494146
H   -2.9208476  -2.0503239   3.6390874
H   -4.1961659  -1.4062572   4.1381520
O   -0.9260942   3.1836407   3.7166188
H   -1.5473313   3.3118204   3.0000396
H   -1.1010113   3.9074528   4.3177440
O   -0.0311861  -0.1083291   1.6199962
H    0.9145319  -0.3174441   1.7386301
H   -0.4709445   0.0437665   2.4777055
H   -0.1537696   0.6507584   1.0192093
61
   Energy =    -1131.126812      kJ/mol
O   -1.5663938  -1.6773314   1.7333547
H   -2.3367993  -2.1005451   1.3549148
H   -1.8920041  -1.2518347   2.5263123
O    2.1311414  -0.1927101  -0.9169059
H    1.8016497  -0.8045690  -0.2589431
H    2.0367486  -0.6596485  -1.7469117
O    1.1565073   2.5028021  -1.5040560
H    1.3637231   1.5813486  -1.3496660
H    0.2501708   2.4963742  -1.8112432
O   -3.8427210  -2.8021073   0.3567822
H   -3.2505573  -3.0891197  -0.3380683
H   -4.5344242  -3.4633270   0.3704363
O    0.1117473   0.9263322   3.0990974
H    0.2838532   1.8425284   2.8827288
H    0.9783134   0.5218767   3.1355694
O   -3.9952308   1.5999882   2.2220044
H   -3.5845560   1.0872778   2.9179394
H   -4.7965731   1.9423420   2.6175996
O   -1.7064166   2.4354140  -2.2938127
H   -2.3078448   2.9823530  -2.7987810
H   -2.0069519   2.5208249  -1.3892494
O   -2.3760859  -0.0228064   4.0112489
H   -1.5075348   0.3527523   3.8683295
H   -2.3920295  -0.2420714   4.9426564
O    1.1316572  -3.7385408  -1.2858495
H    1.2454213  -3.3135177  -0.4359881
H    1.5409248  -4.5972380  -1.1810143
O   -3.6120340   0.0841214  -0.2567079
H   -3.8576059  -0.8340830  -0.1451439
H   -3.9250586   0.5142363   0.5388221
O   -1.1119814  -0.3895741  -2.2109739
H   -0.3335321  -0.6010946  -2.7258787
H   -1.3769054   0.4759414  -2.5216979
O    3.5432604   1.4068137   1.1235083
H    3.1941697   0.9549278   0.3555330
H    3.2894703   2.3211713   0.9994435
O    2.3977359   4.1411459   0.4857556
H    2.9163237   4.8515825   0.1086644
H    1.9989139   3.7088030  -0.2691430
O   -1.7907500  -3.1920215  -1.5682284
H   -0.8952720  -3.5091450  -1.4524571
H   -1.6887791  -2.2796856  -1.8385919
O    1.2405796  -1.6438092  -3.3206419
H    1.6271243  -1.8605194  -4.1688584
H    1.2391073  -2.4711220  -2.8395987
O    1.2269472  -2.1261894   1.1285505
H    0.3192585  -2.0495321   1.4219378
H    1.7391825  -1.7142439   1.8240842
O    2.6794782  -0.4989358   3.0572640
H    3.3453811  -0.6985900   3.7149591
H    3.0966796   0.1405420   2.4803218
O    0.2150455   3.7151385   2.3054432
H    0.9601219   3.9436756   1.7500306
H    0.1666089   4.4250157   2.9454272
O   -1.7740631   2.4836889   0.6282901
H   -1.1575360   2.9644242   1.1802313
H   -2.5285721   2.3238229   1.1948679
O   -0.8022482   0.1860976   0.2211522
H   -1.1638153  -0.5078232   0.8041863
H   -0.9240263  -0.0424014  -0.7196687
H   -1.1879837   1.0584855   0.4269022
61
   Energy =    -1130.906900      kJ/mol
O    1.7281275   0.0041719  -1.7470275
H    2.4272298   0.5908027  -1.4589797
H    1.7910129   0.0072244  -2.7019554
O    0.4357550  -6.3043521  -0.8908650
H   -0.3067767  -5.8288101  -0.5189003
H    0.0703766  -7.1471607  -1.1592372
O    3.2261927  -5.8929313   0.0254977
H    3.6746780  -5.5056027  -0.7259601
H    2.3498353  -6.0994704  -0.2988333
O    1.8438779  -0.5133477  -4.5803702
H    1.6942065  -0.1182868  -5.4390765
H    1.0640715  -1.0450207  -4.4220129
O    2.8413820  -0.1721464   1.5518871
H    3.3091434  -0.8785174   1.9969608
H    1.9482618  -0.2248932   1.8916007
O    5.6162878  -0.4874944  -1.6402682
H    6.5007594  -0.1713292  -1.8235737
H    5.1674905   0.2654269  -1.2561565
O    4.2563132  -4.9198615  -2.6618652
H    4.8380768  -5.3773355  -3.2685941
H    4.3796364  -3.9927687  -2.8646989
O    3.8782677   1.4909469  -0.4678943
H    3.9128343   2.4112850  -0.2078286
H    3.5655141   1.0331191   0.3121250
O   -2.3406369  -2.2296776  -1.4509039
H   -3.2148082  -1.8959402  -1.6516406
H   -1.8928495  -1.4934613  -1.0345828
O    3.9245321  -2.1443752  -3.3032261
H    4.4901220  -1.4973040  -2.8822057
H    3.3241402  -1.6257543  -3.8384019
O    1.4670645  -4.1421398  -2.4789473
H    2.3410703  -4.4400726  -2.7303460
H    1.0805800  -4.8901375  -2.0239963
O    0.5483913  -3.2379968   1.8133051
H    1.2160495  -3.8684149   2.0828542
H   -0.0826803  -3.7560539   1.3140889
O    2.8485375  -4.8593722   2.6556529
H    3.0405830  -5.2470864   1.8020444
H    2.8559124  -5.5996014   3.2621656
O   -0.2722604  -2.1755654  -3.6390206
H   -1.0065105  -2.1360885  -3.0265097
H    0.2634575  -2.9034416  -3.3242925
O   -1.5561773  -4.5309339   0.1767346
H   -1.8519159  -3.7958440  -0.3599522
H   -2.3279042  -4.7836546   0.6831151
O   -0.8101527  -0.1212221  -0.3048043
H    0.0151297  -0.0163414  -0.7778373
H   -0.5524271  -0.1905934   0.6142258
O    0.0654517  -0.5236325   2.4707168
H    0.1396895  -1.4735083   2.3808506
H   -0.3891595  -0.3965108   3.3031950
O    4.3508367  -2.3914954   2.6821154
H    3.8813818  -3.2142749   2.8181198
H    4.9858583  -2.3569092   3.3972396
O    4.4447544  -2.7016076  -0.1818208
H    4.5452879  -2.5867332   0.7629268
H    4.9574940  -1.9904924  -0.5655712
O    2.0730498  -2.3070426  -0.8428083
H    1.8258712  -3.0052351  -1.4781158
H    2.9890698  -2.4230722  -0.5271659
H    1.9388940  -1.4183273  -1.2227728
61
   Energy =    -1130.434487      kJ/mol
O   -1.5782751   1.0953846  -0.6273860
H   -2.3419367   1.5418660  -0.2622467
H   -0.8526290   1.7013411  -0.4787060
O    0.5268708  -2.4080789   0.6218565
H    1.0722688  -2.0950081   1.3432295
H    1.1493496  -2.6300929  -0.0703005
O   -0.3181250  -2.7060411   3.9558482
H   -0.8745430  -1.9554636   3.7487643
H    0.5705578  -2.4044903   3.7683350
O    0.8020580   2.5948076  -0.1182175
H    1.1824905   3.4612860  -0.2608271
H    1.4411017   1.9881308  -0.4916041
O   -4.6166396  -0.9568414   0.5575104
H   -4.3040679  -1.5513576  -0.1241791
H   -4.7184154  -1.5113467   1.3308259
O   -2.2971540  -0.7837400   3.0884114
H   -2.4679244   0.1449339   3.2441469
H   -3.1544597  -1.2015945   3.1676313
O    2.0769050  -1.2792206   2.8213458
H    2.8692755  -1.1945778   2.2914062
H    1.6124676  -0.4525827   2.6916580
O   -4.0284547   1.8285942   0.7488402
H   -4.3113278   0.9171876   0.6769221
H   -4.7658295   2.3357987   0.4099107
O    1.4120713  -1.2854236  -3.1104153
H    1.5290631  -1.0865715  -4.0391897
H    0.4661835  -1.2387738  -2.9726788
O    0.2476221   0.8984400   2.1953272
H   -0.4934961   1.3338423   2.6160645
H    0.5249238   1.5060730   1.5099534
O    4.0591641  -1.3989601   0.6105814
H    5.0153093  -1.4209821   0.6445336
H    3.8249329  -2.0975265  -0.0001493
O   -1.7987686  -4.1660188   0.6283023
H   -2.0512181  -4.3447161   1.5339445
H   -0.9508370  -3.7278226   0.6979254
O   -2.5575979  -4.4650648   3.4832499
H   -1.7672381  -3.9909554   3.7409373
H   -2.5044617  -5.2948395   3.9570661
O    2.4959826   0.5534512  -1.0596615
H    3.0507031  -0.0115693  -0.5221782
H    2.1610631  -0.0227945  -1.7464082
O    2.6289885  -3.1130478  -1.2842590
H    2.7353943  -4.0061501  -1.6112107
H    2.2777803  -2.6254638  -2.0290850
O   -1.3928146  -1.0779799  -2.5591727
H   -2.0562603  -1.6916530  -2.2443767
H   -1.5391490  -0.2831762  -2.0466060
O   -3.3960604  -2.8725343  -1.3589560
H   -2.8933579  -3.3826428  -0.7241876
H   -3.8613308  -3.5279232  -1.8784173
O   -4.6204476  -2.4611882   3.0672244
H   -4.0633951  -3.2237840   3.2221155
H   -5.3963447  -2.6180247   3.6050324
O   -2.3457087   2.0621284   3.0980863
H   -2.9658536   2.1623775   2.3761295
H   -2.5754061   2.7611010   3.7100729
O   -1.5225315  -1.0370551   0.6998777
H   -1.4723764  -0.1805346   0.2350738
H   -0.6731430  -1.5152543   0.6545969
H   -1.8161384  -0.9225927   1.6233922
61
   Energy =    -1130.039177      kJ/mol
O   -0.3178443   0.5145739  -2.5216041
H    0.5719892   0.7699531  -2.2790573
H   -0.8122165   1.3339742  -2.5160783
O   -0.9957693  -3.2315794  -0.4708099
H   -0.3905774  -3.8332902  -0.9038666
H   -0.6448997  -3.1345672   0.4142497
O   -2.7976445  -2.2390442   2.3284925
H   -1.9149555  -2.5642607   2.5044061
H   -2.6613947  -1.3796964   1.9299845
O    2.3287274   1.1445664  -1.6829407
H    2.6107654   0.2550975  -1.4704532
H    3.1251577   1.5837875  -1.9806566
O   -4.1108409   0.6804794  -2.3894790
H   -4.6901969   0.4940106  -1.6509484
H   -4.0661930  -0.1440967  -2.8731442
O   -2.7775412   0.2221411   0.8048594
H   -2.3115577   1.0580196   0.8090774
H   -3.6850390   0.4547020   0.6093746
O    0.1523079  -2.8009323   2.2054473
H    0.3035503  -1.9041392   1.9075562
H    0.9783903  -3.2527816   2.0343588
O   -2.1464032   2.7207484  -2.1800757
H   -2.8740874   2.1080253  -2.2844663
H   -2.3615504   3.4496088  -2.7617333
O    1.5486282  -2.9976995  -3.4359785
H    0.7210852  -2.6154359  -3.7273517
H    2.1007307  -2.9981826  -4.2176651
O    0.3247281  -0.3017588   0.7114816
H    0.1983435   0.6379288   0.5816148
H    1.0299398  -0.5343680   0.1078090
O    2.4935787  -4.0419534   0.7986332
H    3.2452550  -4.5304486   1.1336055
H    2.1342805  -4.5988254   0.1082351
O   -3.8239121  -3.4058766  -1.2084567
H   -2.9399079  -3.4932848  -0.8524404
H   -4.3636351  -3.1694680  -0.4543603
O   -5.3996371  -2.4806991   1.1417402
H   -5.9954891  -3.0579636   1.6187909
H   -4.5955156  -2.4846838   1.6606082
O    2.3633025  -1.6205756  -0.9637849
H    2.0968289  -2.0511081  -1.7758716
H    2.5508072  -2.3401990  -0.3614267
O    1.0312155  -5.0735733  -1.5273876
H    1.2335216  -4.5384064  -2.2945381
H    0.8109428  -5.9330183  -1.8861153
O   -0.9250100  -1.7612958  -4.1846221
H   -1.8696424  -1.8907491  -4.1023862
H   -0.7666528  -0.9001232  -3.7984149
O   -3.8178209  -1.9765250  -3.6786914
H   -4.4314968  -2.3847807  -4.2890850
H   -3.8757010  -2.5112858  -2.8871536
O   -5.5607584   0.2270979   0.0916701
H   -5.6531296  -0.6638881   0.4285124
H   -6.3776340   0.6615896   0.3361746
O   -0.9153020   2.3845992   0.4175212
H   -0.6671513   3.1905065   0.8700541
H   -1.2713451   2.6800878  -0.4201966
O   -1.8014919  -0.9967159  -1.1764011
H   -1.4003227  -1.8440139  -0.9055967
H   -2.1855215  -0.5261608  -0.4126703
H   -1.1594409  -0.4363688  -1.6517613
61
   Energy =    -1129.735813      kJ/mol
O   -1.0516823   2.0175731   0.4928275
H   -0.5967613   2.8566856   0.4236295
H   -1.8394805   2.2131990   0.9997357
O    1.7126493  -1.5786794  -0.1985687
H    0.9929652  -1.0659849  -0.5660607
H    2.4495895  -1.4126150  -0.7861000
O    2.3847656  -1.8326491   2.6349491
H    2.1716656  -1.8747764   1.7029272
H    1.7109697  -2.3636785   3.0590460
O    0.5649640   4.3861193   0.3262553
H    1.1736566   3.9406323  -0.2627150
H    0.5596070   5.2939238   0.0234130
O   -2.6926075  -0.6680663   2.0515636
H   -3.0504136   0.2161035   1.9736551
H   -2.7820961  -1.0408945   1.1747271
O   -0.3616188   0.2418675   4.2616859
H   -0.8261315   1.0505855   4.4762887
H   -0.9928479  -0.4532903   4.4465010
O    2.6907199   1.0023695   2.1941516
H    3.2988933   1.0917287   1.4606728
H    2.8233438   0.1080031   2.5077930
O   -3.3166253   2.1966382   2.2283799
H   -2.8548765   2.4916083   3.0130020
H   -4.1509952   2.6647829   2.2511549
O    1.5017169   0.5932285  -3.2305989
H    1.1883193   0.7592415  -4.1194593
H    0.7217046   0.3186897  -2.7488723
O    0.9592100   3.2401825   2.9764169
H    1.6763937   2.6127856   2.8876925
H    0.9475094   3.7101819   2.1428613
O    4.4853037   1.2884017  -0.0375329
H    5.4031804   1.5575183  -0.0070392
H    4.4629861   0.5860451  -0.6871853
O   -0.3473749  -3.5279903   0.6994856
H   -0.2135548  -3.5954573   1.6446796
H    0.4024825  -3.0222211   0.3868153
O    0.1803698  -3.5343028   3.6157167
H   -0.5934816  -3.1169716   3.9936586
H    0.3322221  -4.3015805   4.1671485
O    2.1931858   2.7134481  -1.2492416
H    2.9825938   2.3311824  -0.8664109
H    1.9473207   2.1066038  -1.9471969
O    3.8491842  -0.6828455  -2.0729887
H    3.1807708  -0.3017189  -2.6420382
H    4.3451083  -1.2684840  -2.6447736
O   -0.5748674  -0.1374106  -1.3637981
H   -0.7948904   0.6125335  -0.8115074
H   -1.2626001  -0.7779328  -1.1832264
O   -2.5319774  -2.1174603  -0.4920561
H   -1.8734015  -2.6913410  -0.1011726
H   -3.1227973  -2.7111857  -0.9549527
O   -2.1708906  -2.0502786   4.4783163
H   -2.5060302  -1.6977404   3.6541504
H   -2.9535688  -2.3117994   4.9629533
O   -1.5122113   2.9400200   4.3716902
H   -1.5411866   3.5098635   5.1399935
H   -0.6758478   3.1438427   3.9535949
O    0.2615197   0.3715829   1.8640916
H   -0.2443946   1.0400806   1.3647448
H    1.2142371   0.5823463   1.8737863
H   -0.0874627   0.2660949   2.7692265
61
   Energy =    -1129.595903      kJ/mol
O    1.0372054  -0.6175517   1.1402102
H    0.3900941  -1.3215648   1.1784707
H    1.1108272  -0.3104082   2.0435894
O    2.3884034   1.8030876  -2.7984212
H    1.9438212   1.3243293  -3.4976983
H    2.5901002   1.1363193  -2.1422279
O    0.5462793   4.0142850  -2.2239383
H    1.0771592   3.2434918  -2.4236771
H   -0.3516190   3.6848242  -2.1909910
O   -1.0400032  -2.5799796   1.1676687
H   -1.2660938  -3.4251623   1.5554837
H   -1.0566873  -2.7372842   0.2238318
O    2.5732760   2.2590615   1.9322855
H    3.3892422   2.1513785   1.4439672
H    2.3544283   3.1852840   1.8319414
O   -1.5448133   1.6121450   3.3298843
H   -0.6938762   1.2997442   3.6367442
H   -2.0507852   1.7536709   4.1297681
O   -0.9252904   1.1391767  -2.2300544
H   -1.7209112   0.6157968  -2.1356499
H   -0.5011108   0.7910670  -3.0141096
O    1.1688211   0.6636089   3.7713593
H    1.7244929   1.2753551   3.2888175
H    1.6839052   0.4297802   4.5432814
O    1.6698254  -1.9032439  -2.7353554
H    2.2164794  -1.4404892  -2.1006282
H    2.1439130  -2.7154000  -2.9128232
O   -2.2336952   0.0771882   0.9146015
H   -1.9332344  -0.8070887   1.1234767
H   -2.1339944   0.5636284   1.7327011
O   -3.1718013  -0.5706201  -1.7196699
H   -3.0904480  -0.3293056  -0.7971731
H   -4.1143921  -0.5706215  -1.8851205
O    4.1533380   3.7812496  -1.4759606
H    3.6022855   3.2460736  -2.0467312
H    3.6152581   4.5458124  -1.2715958
O    2.1385474   5.9725340  -0.8807281
H    2.1431689   6.8143355  -1.3359206
H    1.5199976   5.4357903  -1.3758580
O   -1.0187914  -2.6380605  -1.6914090
H   -1.6721463  -1.9616947  -1.8689138
H   -0.2071867  -2.2898474  -2.0600507
O    0.5915190   0.1295600  -4.4685025
H    0.4926071  -0.0638414  -5.4005237
H    0.9507813  -0.6744014  -4.0937655
O    3.1073964  -0.2636675  -0.8080558
H    3.8157048   0.2706316  -0.4493428
H    2.5130829  -0.4001640  -0.0704845
O    4.9528892   1.7008427   0.3028196
H    5.8941292   1.7037398   0.4757648
H    4.8167620   2.4360085  -0.2945511
O    1.5348932   4.9581263   1.7404959
H    1.7544511   5.3919463   0.9162109
H    1.6705450   5.6299522   2.4084029
O   -0.6863474   3.2237933   1.0894639
H   -0.0235492   3.8574267   1.3634319
H   -1.0099762   2.8467759   1.9073720
O    0.4426557   1.4250463  -0.1961988
H   -0.0974265   1.2337895  -0.9860834
H    0.0421478   2.1317504   0.3444938
H    0.5966287   0.6189262   0.3316727
61
   Energy =    -1128.947714      kJ/mol
O    0.9845022   2.8647070  -0.3332925
H    1.8017705   2.7423532   0.1493601
H    1.0801539   3.7190406  -0.7537875
O   -1.8092221  -0.3444133  -2.2926215
H   -2.4834028   0.0828715  -2.8205980
H   -1.6746410   0.2464741  -1.5519520
O    0.3396775  -1.2752985  -4.1325442
H   -0.3908913  -1.1213516  -3.5338616
H    0.5440656  -0.4107760  -4.4884620
O    1.1602073   5.2779052  -1.8846695
H    1.1806764   6.2313718  -1.8050849
H    0.2978276   5.0866502  -2.2528734
O    1.7141602  -0.2409213   0.7658305
H    1.9095340  -1.0316822   0.2634587
H    0.8957941  -0.4414229   1.2196226
O    4.9116150   2.2562094  -1.6298178
H    4.5850678   2.2177434  -0.7310751
H    5.8259124   2.5246712  -1.5412751
O    0.7933201   1.6265733  -4.4348662
H    0.0127157   2.0762684  -4.7577939
H    1.4400756   2.3223994  -4.3191741
O    3.4817947   1.9812182   0.8985675
H    3.7918107   2.0944532   1.7968543
H    3.0064675   1.1507159   0.9120266
O   -3.5109352   2.9395313  -1.3361597
H   -4.1277926   3.3774603  -0.7500229
H   -2.9260958   2.4575441  -0.7517776
O    2.7650996   3.3008713  -3.3114248
H    3.5269172   3.0734380  -2.7787342
H    2.3764546   4.0528846  -2.8650143
O   -1.6875666   2.7421823  -5.3205636
H   -1.9614256   3.0023050  -6.1998751
H   -2.4274305   2.2414329  -4.9774851
O   -1.0133882  -2.5346012  -0.4257208
H   -0.0895384  -2.6914660  -0.6200046
H   -1.3105677  -1.9548023  -1.1266979
O    2.8321276  -2.5080742  -3.4339349
H    3.1338477  -3.1079481  -4.1158203
H    1.9964372  -2.1750552  -3.7603873
O   -1.3184001   4.2997553  -2.8276183
H   -1.4468353   3.9047252  -3.6897708
H   -2.0331023   3.9508806  -2.2953229
O   -3.7598664   1.3847339  -3.7821776
H   -4.6452203   1.0880144  -3.9918373
H   -3.8670120   1.9235725  -2.9985807
O   -1.4948891   1.4363210   0.0499754
H   -0.6685430   1.9189939   0.0444642
H   -1.3788525   0.7703129   0.7273380
O   -0.9980903  -0.7768597   1.8568274
H   -1.1016461  -1.4600165   1.1946912
H   -1.3909508  -1.1474035   2.6468965
O    1.8978854  -2.8630305  -0.6694383
H    2.2419614  -3.6769531  -0.3020244
H    2.2414901  -2.8390913  -1.5623067
O    3.2580922  -0.1169139  -1.9109451
H    3.9851956   0.4841176  -2.0719822
H    3.3784919  -0.8161622  -2.5531343
O    1.0519253   0.9908740  -2.0041207
H    0.8672914   1.2839180  -2.9163822
H    1.8984918   0.5084726  -1.9512083
H    1.0315180   1.7406455  -1.3799317
61
   Energy =    -1128.599895      kJ/mol
O   -4.8138326   0.9711624   1.9583914
H   -5.4686654   0.3869483   1.5766335
H   -5.1572574   1.8506629   1.8022195
O   -0.3761660  -0.5430446   2.8680558
H   -1.2506245  -0.3167085   3.1841977
H    0.1633462   0.2148782   3.0924012
O    0.4040681  -0.0510480   0.0496441
H   -0.2899279  -0.4116246  -0.5019040
H    0.1485602  -0.2870625   0.9411956
O   -6.5411577  -0.9771945   0.7553054
H   -6.0250725  -1.6815700   1.1469208
H   -7.4392080  -1.3078707   0.7584702
O   -2.7549920   3.6785101   2.0847581
H   -2.3610092   3.3956317   2.9097482
H   -2.0237224   4.0323627   1.5789080
O   -5.1186719   2.9190329  -1.4762212
H   -5.3525803   3.2909500  -0.6260354
H   -5.6436544   3.4123729  -2.1061897
O   -2.3008867  -1.2180329  -0.6332966
H   -3.1392678  -1.0496025  -1.0629472
H   -2.3783469  -2.1112405  -0.2985857
O   -5.4601368   3.7353829   1.2921517
H   -4.5621632   3.8811062   1.5892365
H   -5.9747313   4.3999720   1.7497161
O   -3.1855292  -2.7788508   4.5283907
H   -2.3591929  -3.0986242   4.1667771
H   -3.2981371  -3.2716581   5.3409863
O   -4.7727402  -0.0093525  -1.3553907
H   -5.4704724  -0.3225755  -0.7801408
H   -4.9624364   0.9206486  -1.4777205
O   -2.3421044  -3.8280046   0.5538521
H   -1.7259343  -3.7951156   1.2853601
H   -2.1813098  -4.6772947   0.1431179
O    1.0569290   1.9702200   3.3559990
H    0.2636348   2.3801545   3.7002217
H    1.1472278   2.3272814   2.4727071
O    1.3746560   2.6495635   0.4420097
H    2.2894983   2.6598469   0.1612803
H    1.0613197   1.7767151   0.2057739
O   -4.7127290  -2.7549101   1.9662656
H   -4.3811186  -2.7980363   2.8629406
H   -4.0317074  -3.1716389   1.4386312
O   -0.7435864  -3.3974618   2.9635645
H   -0.4781423  -2.4795484   2.9104082
H    0.0511868  -3.8619656   3.2251424
O   -3.0034449   0.0762727   4.0061156
H   -3.1798420  -0.8294685   4.2598242
H   -3.7024589   0.2928360   3.3894058
O   -1.6302920   2.5770584   4.5281950
H   -2.1029978   1.7452134   4.5073516
H   -1.6890591   2.8632845   5.4394975
O   -0.7254225   4.5781093   0.2371248
H    0.0615930   4.0352160   0.2786536
H   -0.4008877   5.4555431   0.0355352
O   -2.2874650   2.5095956  -1.0425800
H   -3.1596453   2.8132032  -1.2935289
H   -1.8391502   3.2969248  -0.7343952
O   -2.6114689   0.8431932   0.7646854
H   -2.4743711   1.5855713   0.1464099
H   -3.4773146   0.9079716   1.2099950
H   -2.5075477  -0.0165340   0.3149577
61
   Energy =    -1128.459074      kJ/mol
O    3.2314425   1.8979919   0.9321213
H    3.6914707   2.1075761   1.7447096
H    3.9104785   1.5477770   0.3558307
O   -1.5715506   1.0329307  -0.0643741
H   -0.7598052   1.5318692   0.0249628
H   -1.3722020   0.1799831   0.3211021
O   -1.1272660  -1.5698398   1.2213617
H   -0.3052085  -1.8726176   0.8361367
H   -1.7030460  -2.3335330   1.1881759
O    5.1235912   0.6208937  -0.8229123
H    4.4730814   0.6127839  -1.5247830
H    5.9586472   0.7518796  -1.2716610
O    1.4850978   2.3837582   3.7351751
H    1.0693549   1.8133334   4.3814140
H    0.7766798   2.9444013   3.4194624
O    4.7877004  -0.5662216   3.6613360
H    5.5214569  -0.8385382   4.2120595
H    4.7730910   0.3877408   3.7361262
O    1.4280740  -1.8121633  -0.0452029
H    2.3589104  -1.9594227   0.1212587
H    1.3595832  -1.7656433  -0.9986158
O    4.3060115   2.3036037   3.6133205
H    3.3761369   2.4151146   3.8101700
H    4.7297760   3.0574785   4.0231348
O    0.9929139   2.8853330  -2.7609793
H    1.0280549   3.7431707  -3.1837450
H    0.8560144   3.0804066  -1.8341265
O    4.0698708  -1.4452689   0.9392761
H    4.5501752  -0.8513244   0.3627443
H    4.3989899  -1.2467638   1.8157050
O    1.0324875  -1.6107094  -2.8542125
H    0.9531868  -2.2188775  -3.5888513
H    0.3259477  -0.9793417  -2.9884795
O   -2.9612451   2.4422368   2.1360102
H   -3.9064288   2.5700204   2.0575851
H   -2.7053620   2.0331843   1.3095411
O   -1.5776708   0.1838433   3.5602784
H   -1.4084205  -0.4249743   2.8415666
H   -2.0849639   0.8904673   3.1612953
O    2.9254192   0.6694647  -2.5664747
H    2.3697851  -0.0864922  -2.7552897
H    2.3480606   1.4246899  -2.6766710
O   -0.8560508   0.5417100  -3.0287467
H   -1.2829614   0.6253412  -2.1763357
H   -0.3403807   1.3429279  -3.1181081
O    0.6676924   2.9587254   0.1441896
H    0.3015013   3.4330921   0.8903340
H    1.5476115   2.7101860   0.4267174
O   -0.5853171   4.0595066   2.5366325
H   -1.4430781   3.6385628   2.4827479
H   -0.7770311   4.9627030   2.7882937
O    0.3743863   0.4045602   5.5874778
H   -0.4005546   0.2861447   5.0385738
H    0.0551203   0.2852138   6.4817244
O    1.9406775  -1.0393580   3.6459656
H    1.4988984  -0.6332800   4.3914742
H    2.8730321  -0.9519125   3.8432461
O    1.5350943   0.1501632   1.5175942
H    2.2142531   0.8187117   1.3078999
H    1.5054923  -0.5501477   0.8387172
H    1.6699867  -0.2249581   2.4082534
61
   Energy =    -1128.170645      kJ/mol
O    1.3648833   0.4197247  -0.8889881
H    1.8131441   0.9885241  -0.2633837
H    1.4811952   0.8540689  -1.7337768
O    0.0512083  -3.6878377  -1.3857066
H   -0.4542197  -3.8887558  -2.1731237
H   -0.2881495  -2.8424753  -1.0923638
O    4.4228999  -4.3674418  -1.0712766
H    3.9791589  -4.0806602  -1.8692123
H    4.9175523  -3.6004651  -0.7833235
O    1.7204344   1.5011247  -3.5260566
H    1.6248220   2.3020026  -4.0411334
H    1.0868167   0.8938015  -3.9075517
O    2.0742839  -0.7335253   2.1520966
H    2.7694758  -1.2898426   2.5029107
H    1.2725146  -1.2384259   2.2866057
O    5.1768038   1.1135882  -0.5006590
H    5.9194824   1.7135745  -0.4351138
H    4.5153040   1.4865977   0.0816925
O    2.9087813  -2.7644515  -3.0554218
H    2.2411874  -2.9015920  -3.7272567
H    3.3354345  -1.9450798  -3.3053184
O    2.9045486   1.7846384   1.1739088
H    2.6559237   0.9996783   1.6616327
H    2.6865455   2.5095899   1.7593755
O   -2.4611434  -1.4080149  -2.7653420
H   -2.0967119  -1.2724978  -1.8908844
H   -3.2816805  -0.9155126  -2.7619385
O    4.0447042  -0.1497201  -2.9324207
H    3.3810060   0.4766137  -3.2206252
H    4.5001743   0.2954782  -2.2181402
O    0.9114943  -3.1836849  -5.0961102
H    0.1001570  -3.6012358  -4.8076066
H    1.0726535  -3.5486752  -5.9659728
O    0.1249176  -4.8614610   1.2497409
H   -0.1787681  -5.7680128   1.2920499
H    0.0503748  -4.6267004   0.3249803
O    3.0288756  -4.3730430   1.5046072
H    2.1028739  -4.5917723   1.4019933
H    3.3971709  -4.4720905   0.6268832
O   -0.1066148  -0.4893742  -4.3446363
H   -0.8946895  -0.7242185  -3.8551083
H    0.2284189  -1.3232193  -4.6737352
O   -1.5912638  -3.9570184  -3.8670430
H   -2.0678568  -3.1739315  -3.5922974
H   -2.2749938  -4.5978545  -4.0611917
O   -0.9756118  -1.1474695  -0.2959498
H   -0.2383949  -0.5515610  -0.4273100
H   -0.8984661  -1.4266537   0.6161664
O   -0.4316222  -2.2392240   2.3657185
H   -0.2875395  -3.1548907   2.1277145
H   -0.9679561  -2.2789415   3.1573116
O    4.3726637  -2.3539303   2.9308233
H    4.8716120  -2.6502043   3.6918250
H    3.9720561  -3.1500631   2.5822014
O    4.8100564  -1.6574826   0.1644357
H    4.7963517  -1.7939674   1.1115552
H    5.0773702  -0.7447916   0.0577132
O    2.4736166  -1.8361639  -0.7516340
H    3.3425797  -1.7919917  -0.3098901
H    2.0514782  -0.9573374  -0.7922378
H    2.5468701  -2.2356095  -1.6389123
61
   Energy =    -1127.752369      kJ/mol
O   -2.0061939   0.0651443   2.5044864
H   -2.6003244  -0.1291741   1.7798481
H   -2.3681371   0.8548940   2.9059134
O    2.0638063  -1.9202975   2.1057993
H    2.4936872  -1.2647794   1.5568460
H    2.0825933  -2.7210386   1.5820512
O    3.3698553   0.2352090   0.7299546
H    2.7006281   0.5499702   0.1225736
H    3.5526477   0.9856564   1.2949918
O   -3.5615781  -0.5868229   0.1854957
H   -3.0724635  -1.3948132   0.0313211
H   -4.4514559  -0.7863493  -0.1046042
O   -0.1168426   2.0044899   4.4975322
H    0.1566866   1.2838523   5.0647311
H    0.6588677   2.5602857   4.4253125
O   -2.0494921   3.8082185   1.0791495
H   -2.5252690   4.6102707   0.8642082
H   -2.3875400   3.5516535   1.9369079
O    0.7875265   0.0231041  -0.6601752
H   -0.0216040   0.4477222  -0.9445317
H    0.7221641  -0.8691104  -1.0000754
O   -2.7244200   2.6544354   3.6603040
H   -1.8677422   2.5534851   4.0747476
H   -3.3105332   2.8957340   4.3773099
O   -0.8294891  -4.5827493   2.1560256
H   -0.7567183  -3.8712586   2.7919003
H   -1.3185822  -5.2653087   2.6151028
O   -1.6610590   1.4608927  -0.6561732
H   -2.3927737   0.8732113  -0.4688888
H   -1.8647212   2.2596169  -0.1699505
O    0.6967378  -2.7031421  -1.5556339
H    0.9048906  -3.0216514  -2.4337430
H    1.1319561  -3.3200676  -0.9675529
O    3.0607869  -0.2922461   4.3851888
H    2.7996991  -0.9002779   3.6938266
H    2.3383002  -0.3178762   5.0122512
O    4.1387482   2.0040461   3.0661049
H    5.0896609   2.0184096   3.1729226
H    3.8549597   1.2286753   3.5499597
O   -1.8546716  -2.8260619  -0.0337686
H   -1.6171191  -3.4364902   0.6639401
H   -1.0869794  -2.8042808  -0.6047550
O    1.6344602  -4.4063695   0.6047353
H    2.2092710  -5.1692545   0.6634740
H    0.8671617  -4.6438620   1.1250253
O   -0.3428189  -2.0354111   3.6707591
H   -0.9546897  -1.3933390   3.3113030
H    0.4462743  -1.9388494   3.1379748
O    0.5497522  -0.3941871   6.0122804
H    0.1758854  -1.0425970   5.4159253
H    0.4194038  -0.7670740   6.8839546
O    2.0535117   3.8228538   3.8642351
H    2.8409281   3.3171709   3.6639568
H    2.3798665   4.6173424   4.2862914
O    0.7374325   3.0995976   1.4097678
H    1.1194904   3.4904390   2.1953415
H   -0.1164227   3.5228859   1.3225356
O    0.2955082   0.6801114   1.7086035
H   -0.6080007   0.4700674   2.0114875
H    0.4697060   0.3039559   0.8252305
H    0.4596377   1.6419008   1.7230347
61
   Energy =    -1127.489009      kJ/mol
O   -1.2144703   3.4089543   0.4467822
H   -1.1428682   3.7784432  -0.4331055
H   -0.7376178   4.0235056   1.0042673
O   -2.3102441  -1.0699538   0.6747275
H   -2.8202318  -1.3617580  -0.0806625
H   -2.6220130  -0.1814312   0.8455459
O    0.4541968  -1.9683383   0.7828209
H   -0.4599417  -1.7058408   0.6765336
H    0.9011398  -1.5924271   0.0246758
O   -0.9830759   4.2206269  -2.2825884
H   -1.5472527   3.6198032  -2.7689696
H   -1.0699230   5.0556824  -2.7419261
O   -0.3243619   2.4131607   3.5328321
H   -1.1588129   2.0516279   3.8308873
H    0.3354859   1.8197158   3.8909874
O    2.6444922   4.0147105   0.7312182
H    2.0005269   4.4344001   1.3013238
H    3.4012275   4.6001484   0.7527901
O    0.3450918   0.1120301  -1.5330635
H   -0.3127310  -0.0634597  -2.2056136
H    0.7873108   0.9063748  -1.8319115
O    0.4095606   4.8738134   2.3654895
H    0.2132401   5.6278320   2.9211562
H    0.1931606   4.1146544   2.9065069
O   -4.4644013   1.1924279  -1.3346265
H   -4.1455186   1.4394114  -0.4667761
H   -3.9096542   1.6816221  -1.9419121
O    1.4614377   2.7342198  -1.6539385
H    0.7642808   3.3297759  -1.9280490
H    1.9055548   3.1962016  -0.9431755
O   -1.7008623  -0.5262421  -3.4866260
H   -1.4713041  -1.1181008  -4.2027669
H   -2.3873456  -0.9875724  -3.0052050
O   -1.8498563  -1.3361997   3.6044275
H   -2.0244884  -1.3955039   2.6653652
H   -0.9267308  -1.5729254   3.6919002
O    1.1125780  -1.9641140   3.5827353
H    1.4138654  -2.8402910   3.8222999
H    1.0211749  -1.9941647   2.6305831
O   -2.6659668   2.2383186  -3.5384199
H   -2.3360554   1.3449210  -3.6324970
H   -3.2029178   2.3788030  -4.3180345
O   -3.8548478  -1.5717686  -1.8388725
H   -4.6156529  -2.1468524  -1.9182798
H   -4.2262236  -0.7015952  -1.6948948
O   -3.2761402   1.6263923   1.3260114
H   -3.2886797   1.5564615   2.2803718
H   -2.6363370   2.3145644   1.1445668
O   -2.9233574   1.2389979   4.2017103
H   -3.5336246   1.2272863   4.9387910
H   -2.6273064   0.3324982   4.1213159
O    1.8628086   0.6930617   4.3447248
H    2.3742686   0.7060214   5.1534843
H    1.6609937  -0.2317174   4.2036375
O    2.2270984   1.2679986   1.5455535
H    2.2511260   1.1556166   2.4956294
H    2.5307935   2.1641917   1.4025207
O   -0.1001742   1.1756183   0.6932548
H    0.7691986   1.2305152   1.1329852
H   -0.5150612   2.0555231   0.6169533
H   -0.0303669   0.7399068  -0.1770716
61
   Energy =    -1127.250976      kJ/mol
O    1.2115409   2.6619488   0.9137361
H    2.0885628   2.8158132   1.2644633
H    1.2480334   3.0014564   0.0197260
O   -2.2283321  -1.0378789   1.5672736
H   -1.7474031  -1.7413384   1.1317243
H   -2.8575231  -0.7364667   0.9122005
O   -0.2716883  -3.0161789   0.6260765
H   -0.0960440  -3.8993371   0.3019904
H    0.0218921  -2.4394333  -0.0789246
O    1.1560174   3.4421409  -1.8498461
H    0.2228157   3.2410870  -1.9173966
H    1.2753206   4.2145065  -2.4021770
O    2.1474666   1.0535074   3.7084110
H    2.4634729   0.1751935   3.9194937
H    1.3323059   1.1399885   4.2022585
O    4.5694883   0.8645219   0.0588743
H    4.4850973   1.5257006   0.7455855
H    5.4965687   0.8819635  -0.1779146
O    0.0385144  -0.7822228  -1.1447014
H    0.7645819  -0.3301721  -1.5740351
H   -0.7313520  -0.5425132  -1.6601588
O    3.8401225   2.7086878   2.1708646
H    3.3732398   2.1801874   2.8178260
H    4.2747115   3.3885509   2.6854226
O   -3.3065597   2.7612789   0.6403063
H   -3.7876325   3.5728140   0.8010261
H   -2.6405574   2.7374951   1.3271299
O    2.3112740   0.7598240  -1.8291122
H    2.0394318   1.6703982  -1.9422834
H    3.0952316   0.8099669  -1.2825343
O   -2.3720158  -0.1351085  -2.5420894
H   -2.7729310  -0.4371555  -3.3568813
H   -3.0894126  -0.1323161  -1.9086974
O   -1.9230317  -1.0355648   4.4071124
H   -2.6411775  -1.5169699   4.8174380
H   -2.1640519  -0.9880488   3.4821785
O    0.5110838  -2.5176579   3.4356733
H   -0.2644495  -2.0832964   3.7902568
H    0.2943181  -2.6838790   2.5184850
O   -1.5489947   2.6218876  -1.7498611
H   -2.0998507   2.7370331  -0.9758129
H   -1.8304258   1.7863736  -2.1221030
O   -4.1651289   0.1831352  -0.3032829
H   -5.1029751   0.0459485  -0.1710872
H   -3.9998942   1.0595341   0.0438103
O   -1.1794335   2.7593153   2.5502502
H   -0.9675698   2.3238536   3.3756823
H   -0.3476664   2.7961449   2.0783832
O   -0.4301933   1.3445453   5.0218292
H   -0.9603877   0.5530979   4.9304169
H   -0.6207861   1.6599504   5.9050310
O    3.1442921  -1.6756494   4.0121664
H    3.6283385  -2.2381866   4.6164034
H    2.2807271  -2.0826693   3.9455219
O    2.8192414  -1.1437543   1.1832478
H    3.0663671  -1.3593192   2.0823095
H    3.5305621  -0.5876711   0.8660010
O    0.7367040   0.2077240   1.0653492
H    0.9071399   1.1680310   1.0345644
H    0.3237604  -0.1057263   0.2386618
H    1.5513114  -0.2906632   1.2658752
61
   Energy =    -1127.137256      kJ/mol
O    2.4133627   0.9413399  -3.1314314
H    2.6970133   0.6495085  -3.9975884
H    3.0833798   1.5677034  -2.8583065
O   -0.6201289  -1.4804634  -0.3349688
H   -0.7298223  -1.1099183   0.5405396
H   -0.4645991  -0.7225359  -0.8981806
O    1.5358665  -3.2865751   0.4586330
H    2.0391373  -3.5450301  -0.3132289
H    0.8107033  -2.7687834   0.1095181
O    3.2645341  -0.2206654  -5.6225405
H    3.4528605  -0.0385174  -6.5429788
H    2.4634429  -0.7438943  -5.6408588
O    2.6073110   1.7982002   0.1757543
H    2.9589768   1.3642006   0.9528172
H    1.6880364   1.9599315   0.3870086
O    6.2078397   0.3908632  -1.9895391
H    5.7543246   1.2335633  -1.9838926
H    7.1324772   0.6170217  -2.0882762
O    2.6477626  -3.3003531  -2.3524407
H    2.0313122  -3.6787483  -2.9790644
H    3.4032968  -3.0473481  -2.8825425
O    4.3921130   2.6549951  -1.8530857
H    4.4972816   3.6058722  -1.8780576
H    3.8408902   2.4949143  -1.0873319
O   -1.6024272  -0.4632020  -4.1855060
H   -1.2707374   0.1194103  -3.5025740
H   -2.3035858   0.0346570  -4.6054635
O    4.6760428  -1.6371970  -3.4933728
H    5.2721621  -1.0069106  -3.0893529
H    4.3509163  -1.1920538  -4.2756717
O    0.6217712  -4.3555346  -4.0647431
H   -0.1607864  -4.0649792  -3.5967341
H    0.3928686  -5.2224622  -4.3992450
O   -0.5352296  -0.2461174   2.3652887
H    0.2334720  -0.7432569   2.6442176
H   -1.2068906  -0.4602969   3.0124748
O    1.9084155  -1.8203176   2.9040376
H    2.0086292  -2.4609431   3.6078895
H    1.8904099  -2.3445950   2.1036251
O    0.8747938  -1.6443153  -5.2496920
H    0.7917199  -2.5574875  -4.9757091
H    0.0569857  -1.2344461  -4.9685366
O   -1.5573156  -3.0672603  -2.7209941
H   -1.3371422  -2.7411242  -1.8486352
H   -1.7301538  -2.2787482  -3.2350242
O   -0.2588939   0.9480054  -2.0279115
H   -0.2779692   1.4744449  -1.2289442
H    0.6298932   1.0570775  -2.3655684
O   -0.2597861   2.0873868   0.6647938
H   -0.7383039   2.8478556   0.9942771
H   -0.4283481   1.4004737   1.3094553
O    3.7897652   0.3184751   2.3712763
H    4.2535735   0.5967816   3.1607562
H    3.2100678  -0.3825625   2.6685112
O    4.5348614  -0.9969513  -0.0864663
H    4.4536599  -0.5283948   0.7440230
H    5.2191611  -0.5258339  -0.5614752
O    2.4887040  -0.9509586  -1.4842854
H    2.4870226  -0.2392069  -2.1518126
H    2.4580874  -1.8311325  -1.9044544
H    3.2532723  -0.8714575  -0.8832027
61
   Energy =    -1126.893274      kJ/mol
O   -4.1908076  -0.5643290   2.4846144
H   -4.8989885  -0.8203262   1.8940245
H   -4.4263894   0.3171588   2.7732868
O    0.0717981  -2.6346937   2.1759381
H   -0.7589096  -2.5665244   2.6461815
H   -0.0024592  -3.4466141   1.6748169
O    0.9453543  -0.7492330   0.1486638
H    0.9756656  -1.2645629  -0.6571697
H    0.6358730  -1.3632745   0.8142654
O   -6.0949000  -1.4335733   0.5100972
H   -5.6121785  -2.2572789   0.4442165
H   -7.0079841  -1.6783662   0.3610834
O   -1.8606814   1.4115430   3.8025469
H   -1.4898981   0.7781944   4.4167460
H   -1.1051082   1.9007494   3.4775275
O   -4.2269190   2.9020258   0.4289754
H   -4.4237594   2.8109768   1.3610779
H   -4.6882178   3.6972816   0.1632258
O   -2.2394264  -1.8525340  -0.7882233
H   -1.4820386  -2.0989925  -1.3187637
H   -2.7014217  -1.2026515  -1.3174343
O   -4.4978217   2.2411042   3.2486076
H   -3.5992452   2.0969629   3.5446394
H   -4.9380952   2.6343199   4.0018618
O   -2.5549245  -5.0036812   2.4313460
H   -2.5324303  -4.2398808   3.0075008
H   -2.9079459  -5.7056310   2.9776917
O   -4.1571189   0.2770720  -0.9046294
H   -4.2639921   1.1642113  -0.5619733
H   -4.8995924  -0.2091424  -0.5466072
O    0.1792724  -3.0531019  -1.7589102
H    0.0533720  -3.7789415  -1.1480443
H    0.4447659  -3.4720345  -2.5773599
O    1.5139840  -0.7304472   3.8747893
H    1.1809474  -1.4132596   3.2928055
H    1.8622557  -0.0619325   3.2851741
O    2.3373956   1.2294414   1.7179123
H    3.2410515   1.3453598   1.4249613
H    1.9521748   0.6329047   1.0763516
O   -4.2239089  -3.5845144   0.4237699
H   -3.7778365  -4.1076495   1.0895028
H   -3.5250361  -3.0811147   0.0066167
O   -0.3718362  -4.9847089   0.4168650
H    0.1612782  -5.7739768   0.5101195
H   -1.1513178  -5.1583685   0.9442189
O   -2.3839806  -2.4329663   3.7741382
H   -1.9407237  -1.9288453   4.4562208
H   -3.0476145  -1.8364329   3.4283215
O   -0.8143820  -0.7196344   5.5384513
H    0.0372827  -0.7257396   5.1020099
H   -0.6054255  -0.7461059   6.4719864
O    0.2095368   2.9753422   2.5161766
H    0.9968417   2.4847768   2.2809155
H    0.5334678   3.8366975   2.7788305
O   -1.5014473   1.9392978   0.4308097
H   -0.9637668   2.4050160   1.0710108
H   -2.3252848   2.4258512   0.4105875
O   -2.0297763  -0.3557426   1.2232596
H   -1.8000585   0.5613291   0.9816093
H   -2.8716425  -0.3924322   1.7152970
H   -2.0527548  -0.9341960   0.4377347
61
   Energy =    -1126.728339      kJ/mol
O    2.1684578   0.7313224   1.3979590
H    2.8297703   0.7205874   0.7062930
H    2.6581634   0.9350077   2.1945468
O   -1.8869351  -1.4666538   0.0480127
H   -1.9496558  -1.5011186  -0.9063088
H   -1.4191015  -0.6514561   0.2281117
O   -0.9321494  -3.8417015   1.3983480
H   -0.5459366  -4.4218333   0.7424989
H   -1.2553168  -3.0938713   0.8961887
O    3.6863618   0.4615725  -1.0490417
H    4.0556817  -0.3297805  -0.6576153
H    4.4147426   0.8529654  -1.5308344
O    0.5212105   0.1781338   4.1765828
H    0.2688896  -0.5960330   4.6794259
H   -0.3093161   0.5725578   3.9110524
O    4.5367454  -1.5266269   3.4922385
H    4.2487111  -0.6586410   3.7741747
H    5.3844054  -1.6482945   3.9194630
O   -1.2834135  -4.3435457  -3.0273500
H   -1.9652158  -4.7257372  -3.5795516
H   -1.4187214  -3.3988607  -3.0988575
O    3.2357505   0.9899846   4.0858537
H    3.4217356   1.7565741   4.6277037
H    2.3218048   0.7786657   4.2753237
O    0.8812490  -0.1387138  -1.7778986
H    1.7913382   0.1477880  -1.7036980
H    0.4218276   0.3420393  -1.0896692
O    4.3667651  -1.8344931   0.5478155
H    3.5802334  -2.3398050   0.3431718
H    4.4109102  -1.8365633   1.5037957
O    0.3956734  -5.1386800  -0.8946601
H   -0.1820340  -5.0297506  -1.6498023
H    0.8073615  -5.9920866  -1.0290526
O   -3.1172372  -1.2650711   2.7560789
H   -2.8112030  -2.0365510   3.2325379
H   -2.8625548  -1.4276153   1.8480219
O   -1.9249588  -3.7239304   4.0756488
H   -2.4860665  -4.4772200   4.2588540
H   -1.5542210  -3.9056459   3.2122924
O    1.7149265  -2.6416949  -0.4376259
H    1.3759392  -1.9961533  -1.0574767
H    1.2745423  -3.4571871  -0.6761328
O   -1.4879255  -1.4285325  -2.9369818
H   -0.6735867  -0.9541405  -2.7706810
H   -1.9505366  -0.8921891  -3.5805484
O   -0.5237942   1.0656591   0.5925434
H   -1.0873001   1.2904087   1.3326786
H    0.3640362   1.1006545   0.9480482
O   -1.9816779   1.3289632   3.1248875
H   -2.6188485   1.9536495   3.4707660
H   -2.4627152   0.5037305   3.0661903
O    0.0918113  -2.3305304   5.5651542
H    0.0029433  -2.4745285   6.5070768
H   -0.6279471  -2.8282134   5.1777129
O    2.0069446  -2.8944976   3.4793251
H    2.8655465  -2.5240844   3.6829134
H    1.4936594  -2.7616849   4.2760373
O    1.0418672  -1.4945915   1.6756407
H    1.3544040  -2.0029565   2.4476972
H    1.4599325  -0.6136725   1.6383740
H    1.1813954  -1.9886180   0.8457881
61
   Energy =    -1126.610936      kJ/mol
O    0.8178036   2.4882133  -2.5561619
H    1.4196043   3.1999148  -2.3389796
H    0.6155162   2.6196689  -3.4822561
O    0.5556306  -2.1378733  -1.2422242
H    0.2272612  -1.2444724  -1.1429287
H   -0.0204121  -2.5336069  -1.8959986
O    3.2897860  -2.6501558  -2.3273956
H    3.4115576  -2.2965018  -3.2082769
H    2.3720023  -2.4724397  -2.1225997
O    0.2449250   2.3990283  -5.3514511
H   -0.4735294   1.7668632  -5.3579207
H    0.0019989   3.0446409  -6.0147932
O    2.9500133   1.9602344   0.0103974
H    3.7450973   1.4386208   0.1181556
H    2.3238533   1.5715269   0.6208737
O    4.5457231   3.2359109  -3.7976861
H    5.1981623   3.8571536  -4.1205355
H    4.0959756   3.7044166  -3.0947773
O    3.5972523  -1.5440893  -5.0775639
H    3.6424658  -0.5914713  -5.1570999
H    4.2184356  -1.8686940  -5.7291883
O    2.9321559   4.2637118  -1.6197100
H    2.8934208   5.0774413  -1.1175196
H    3.0021357   3.5764878  -0.9573829
O   -2.6216839  -0.5017213  -2.5370573
H   -3.4663302  -0.4481995  -2.0903367
H   -2.0008319  -0.1093733  -1.9234963
O    2.9747941   1.2918727  -5.2741688
H    2.0804413   1.6094906  -5.3970637
H    3.4458261   2.0388973  -4.9054760
O    0.9016161  -0.8602106  -4.3442487
H    0.2621393  -1.5593340  -4.2095374
H    1.6169980  -1.2787499  -4.8226888
O    2.1731819  -1.8475219   1.1934269
H    1.6620963  -2.1018484   0.4253378
H    3.0805035  -2.0270544   0.9476894
O    4.9110421  -2.3559266   0.0276330
H    5.3860501  -3.1716364   0.1852280
H    4.4653679  -2.4957107  -0.8076431
O   -2.0097264   0.6021546  -5.2028040
H   -2.8096839   0.5476096  -5.7252445
H   -2.2680142   0.2899915  -4.3358018
O   -1.1421022  -2.7738390  -3.5876632
H   -1.8140700  -2.1487779  -3.3163529
H   -1.6334213  -3.5195917  -3.9316251
O   -0.5532715   0.6018269  -0.8271012
H   -0.1794208   0.6824440   0.0501603
H   -0.1574984   1.3182790  -1.3229957
O    0.9111782   0.6630094   1.6854187
H    0.6573700   0.7672578   2.6022420
H    1.3275707  -0.1978639   1.6484625
O    5.4285770   0.4541446   0.0493947
H    6.2213039   0.6751270   0.5378638
H    5.3472798  -0.4949621   0.1412561
O    4.5883659   0.5377321  -2.7156656
H    4.9654719   0.5401917  -1.8360996
H    4.7402683   1.4237271  -3.0439790
O    2.0972545   0.3267338  -2.5144176
H    1.7146665  -0.2278718  -3.2202679
H    3.0663641   0.3966636  -2.6045409
H    1.6789657   1.2079971  -2.4900240
61
   Energy =    -1126.492753      kJ/mol
O    2.7242262   0.2588423   0.2715068
H    3.4641160  -0.2970214   0.0277246
H    2.8557838   0.4382786   1.2022841
O   -1.1243264   0.6091097  -0.7306771
H   -1.0039985   0.8722326  -1.6428935
H   -1.2189052   1.4335266  -0.2539772
O   -1.9495500  -2.5791543  -0.7810977
H   -1.8368770  -2.2526995  -1.6736128
H   -1.2350530  -3.2047328  -0.6627890
O    4.6636104  -1.5355451  -0.8244702
H    4.3935540  -1.5856054  -1.7412116
H    5.6162168  -1.6234816  -0.8501530
O    0.0318842   1.0071887   2.4734118
H   -0.4124125   1.7315216   2.0331920
H   -0.6774773   0.4556226   2.8027027
O    2.5578742  -2.2442046   3.3161147
H    2.6951535  -1.3011846   3.4039732
H    2.9452197  -2.6174999   4.1076104
O    0.4106032  -4.3502164  -0.6139711
H    1.1604481  -4.0450036  -0.1036485
H    0.4226666  -5.3016913  -0.5119849
O    2.7397291   0.6487425   3.1613222
H    3.0912977   1.3611385   3.6949351
H    1.8153034   0.8684788   3.0472861
O   -0.5571122   1.1231019  -3.5349906
H   -0.6420591   1.8737074  -4.1225505
H    0.3733417   1.0969208  -3.3126814
O    2.7744139  -3.2744799   0.6041064
H    3.4543532  -2.7917010   0.1345764
H    2.8290948  -2.9518394   1.5034196
O    1.0585134  -2.8928992  -3.0794451
H    0.8834722  -3.4238543  -2.3027222
H    0.2180505  -2.4836248  -3.2843059
O   -4.0241439   1.6999963   1.3530209
H   -3.9785708   0.7710329   1.1276293
H   -4.9360965   1.9412271   1.1917712
O   -3.7208079  -1.1783847   0.9990534
H   -3.1002927  -1.5725040   0.3862874
H   -4.4785031  -1.7627242   0.9818345
O    3.5166180  -1.5447491  -3.4633051
H    2.7096094  -2.0535809  -3.3879488
H    3.8491200  -1.7507857  -4.3367138
O   -1.5405210  -1.5904386  -3.5272139
H   -1.2812930  -0.6761850  -3.6403180
H   -2.0955644  -1.7775070  -4.2840385
O    2.1379161   0.9367485  -2.6059947
H    2.2970747   0.9173792  -1.6625199
H    2.6073535   0.1743129  -2.9438878
O   -1.5076840   2.9501452   0.9329177
H   -1.5123250   3.9061826   0.8902312
H   -2.4170102   2.7140133   1.1151785
O   -2.0567712  -0.8327354   3.3409668
H   -2.7129794  -0.9337473   2.6517364
H   -2.5655991  -0.7718523   4.1491986
O   -0.0211418  -2.3536731   1.9950306
H    0.7556657  -2.3736660   2.5536196
H   -0.6932165  -1.9369948   2.5340537
O    0.5959947  -1.0299499  -0.0311360
H   -0.0997744  -0.4017535  -0.3021714
H    1.4479629  -0.5758345   0.1106909
H    0.3283007  -1.5362593   0.7589124
61
   Energy =    -1126.355739      kJ/mol
O    1.3137728   2.2911571  -0.6815660
H    1.9176728   2.9016757  -0.2591645
H    1.1788589   2.6544223  -1.5566019
O    0.0723338  -2.1904686  -0.0508015
H   -0.5938913  -2.4266846  -0.6959352
H   -0.1195317  -1.2790424   0.1690647
O    2.6193125  -3.2738570  -1.0248853
H    2.8140842  -2.7389831  -1.7941869
H    1.7570033  -2.9747227  -0.7371482
O    0.9581289   3.1305383  -3.4261113
H    0.3385893   2.4063996  -3.5135478
H    0.6003776   3.8206791  -3.9842968
O    2.8633947   1.5911551   2.1711766
H    2.1828807   1.1367096   2.6673934
H    3.3941512   0.8895808   1.7944242
O    5.1665099   3.2919744  -1.5187332
H    4.6414162   3.5615995  -0.7654536
H    5.6446587   4.0812195  -1.7723417
O    2.6380308  -1.0260425  -3.0145583
H    2.9374808  -0.1894024  -3.3698248
H    1.8441128  -1.2263360  -3.5099652
O    3.3384289   3.9253024   0.6566403
H    3.2710134   3.2182811   1.2980662
H    3.2779476   4.7267295   1.1761669
O   -2.6136669   0.0297296  -1.1797296
H   -3.4399997   0.4805057  -1.0070267
H   -2.0517125   0.2688817  -0.4429359
O    3.4738109   1.6597667  -3.2791964
H    4.0645025   2.2041504  -2.7590223
H    2.7148672   2.2190894  -3.4435555
O    0.1590520  -1.8646070  -4.1867877
H    0.0227413  -2.2698357  -5.0429771
H   -0.4897344  -2.2800507  -3.6190430
O    1.7060301  -2.2411375   2.4157994
H    2.5840656  -2.5306411   2.1686301
H    1.1759227  -2.3882596   1.6327334
O    4.3727119  -3.0162484   1.2404322
H    3.8892239  -3.2660476   0.4532276
H    4.9283707  -3.7719357   1.4302514
O   -0.6302866   0.8172845  -3.2393714
H   -0.4216414  -0.0318535  -3.6283227
H   -1.3156858   0.6258314  -2.5995082
O   -1.9018996  -2.5873814  -2.2381889
H   -2.5796904  -3.2622572  -2.2066686
H   -2.3436048  -1.7903325  -1.9458521
O   -0.5490841   0.5864334   0.7594923
H    0.0310683   1.2407123   0.3706561
H   -0.2671230   0.5283380   1.6721665
O    0.5968705   0.1837950   3.4149347
H    0.9507669  -0.6851553   3.2264304
H    0.3061991   0.1318315   4.3252430
O    4.3305672  -0.2503764   0.5167188
H    5.1313498   0.0228836   0.0695863
H    4.4915283  -1.1615766   0.7609666
O    6.5642393   0.8204917  -0.8328009
H    7.1356462   0.5335266  -1.5448377
H    6.2173922   1.6620666  -1.1282669
O    2.2229893  -0.0284151  -0.7417896
H    3.0536938  -0.1234602  -0.2387171
H    1.9204129   0.8992002  -0.7545566
H    2.3133328  -0.3843235  -1.6458653
61
   Energy =    -1126.233903      kJ/mol
O    1.0157492   3.7498607   1.2835801
H    0.6711112   3.9900069   2.1434671
H    1.8896305   4.1391552   1.2584306
O    0.1322923   0.6209016  -1.6331079
H   -0.1569790   1.5173010  -1.4638701
H    0.6840032   0.6901795  -2.4119962
O    1.8599335  -2.0266818   1.5322961
H    2.4889035  -1.4987469   1.0408364
H    1.7470716  -1.5573338   2.3586289
O    3.7396043   4.6461525   1.0944006
H    4.2968464   5.4221778   1.1502324
H    3.7671353   4.3973443   0.1707189
O   -1.6942077   2.2120693   2.4193620
H   -2.2794381   2.3559617   1.6759566
H   -1.7884370   1.2815010   2.6218828
O    1.9992111   2.4289505   4.8660608
H    1.2971387   3.0593092   4.7060814
H    2.2663154   2.5921818   5.7704181
O    3.2708649   0.3042547   0.2757967
H    3.7640826   0.8406607   0.8961645
H    3.6356245   0.5305747  -0.5795283
O   -0.1927676   4.0665863   3.9219989
H   -0.8293715   3.4671757   3.5330341
H   -0.7240644   4.7613293   4.3104665
O    1.0385491   3.8803270  -3.2422912
H    0.3755218   3.8100880  -2.5557692
H    0.8025866   4.6734491  -3.7230512
O    3.7400692   2.0797168   2.4727935
H    3.8602096   2.9655425   2.1311352
H    3.2954185   2.2044454   3.3109939
O    4.2491925   0.9465767  -2.3436563
H    3.5475862   0.8897963  -2.9920203
H    5.0200754   0.6019065  -2.7939821
O   -3.4707357  -0.3496044  -0.0693028
H   -3.9643032  -0.9412960  -0.6368795
H   -2.5927908  -0.7287866  -0.0334580
O   -0.7241591  -1.2770290   0.3199639
H    0.0822080  -1.6606133   0.6641825
H   -0.4301221  -0.6716354  -0.3603978
O    3.4819663   3.7041508  -1.5533348
H    2.7047235   3.8362228  -2.0958307
H    3.8272379   2.8561439  -1.8317646
O    1.8900617   1.2053804  -4.0035187
H    1.6503878   0.9288339  -4.8877866
H    1.6022940   2.1165887  -3.9511705
O   -0.7149652   3.3799577  -1.0114442
H   -1.6011709   3.1698366  -0.7176077
H   -0.2295145   3.5518465  -0.2048196
O   -3.2981746   2.5185691  -0.0301699
H   -3.4421392   1.5799660  -0.1491227
H   -4.1639511   2.9101113  -0.1440870
O   -1.6884702  -0.6374879   3.0086916
H   -2.4393274  -1.1794706   3.2501858
H   -1.4598969  -0.9248377   2.1249293
O    1.0322690   0.1380992   3.4453713
H    1.2260071   0.8123028   4.0963446
H    0.1094244  -0.0726613   3.5860449
O    1.1153020   1.2389550   1.1869412
H    1.0985291   2.2130381   1.2423165
H    1.9254156   0.9229306   0.7441884
H    1.0108271   0.8319462   2.0676309
61
   Energy =    -1126.198454      kJ/mol
O    2.3545511   2.4584863  -0.0035848
H    3.2988786   2.6113676   0.0233266
H    2.0974557   2.7030546  -0.8923702
O   -0.4638156  -0.0148022   2.3330138
H   -1.3913641   0.0120672   2.0989560
H   -0.1654585   0.8891105   2.2341394
O    0.7321965  -2.6093859   1.7116465
H    0.7582555  -2.6850522   0.7579973
H    0.2742817  -1.7849161   1.8741731
O    1.3093317   2.9357421  -2.6274818
H    1.2249660   3.5912357  -3.3196247
H    0.4121547   2.7828958  -2.3315718
O    4.2135046   0.8515453   2.5102618
H    3.4356875   0.7532562   3.0590705
H    4.6625252   0.0091377   2.5779458
O    5.2027626   0.5166993  -1.7846254
H    5.3554590   1.2048079  -1.1372912
H    5.9792912   0.5369780  -2.3435916
O    0.4292990  -1.1919707  -1.0531103
H    0.9040950  -0.8555025  -1.8128531
H   -0.4782546  -0.9267846  -1.2010094
O    5.2234028   2.4446134   0.3884652
H    4.9858319   1.9514375   1.1734422
H    5.8034573   3.1362096   0.7064004
O   -2.1595927   3.1482141   1.2286270
H   -1.2880491   3.1394234   1.6238306
H   -2.5005642   4.0217442   1.4197681
O    2.3779178   0.2190535  -2.6099974
H    2.0752183   1.1132011  -2.7672372
H    3.3195781   0.3070914  -2.4637906
O   -2.3254816  -0.4295819  -1.3136763
H   -2.7484123  -0.2734905  -0.4695102
H   -3.0039683  -0.8401821  -1.8493203
O    1.8565465  -0.1397770   4.1774661
H    1.0536051  -0.1751734   3.6579631
H    2.1896583  -1.0368476   4.1651364
O    2.8716889  -2.9243514   3.6184253
H    2.6921641  -3.7013826   4.1474287
H    2.2011387  -2.9390583   2.9357852
O   -1.1948653   2.3167061  -1.4683265
H   -1.5102626   2.6703359  -0.6368689
H   -1.5885767   1.4461721  -1.5232176
O   -3.2334362   0.4464904   1.3093121
H   -4.0401964   0.3315046   1.8110765
H   -3.0699771   1.3891757   1.3311489
O    0.5097882   2.7230842   2.1892865
H    1.1807603   2.7263060   1.5069103
H    0.9986205   2.8186932   3.0064482
O    1.9747996   2.6973936   4.6684140
H    1.9079748   3.0390128   5.5598635
H    1.9436418   1.7466552   4.7731845
O    5.3148914  -1.8714720   2.5134344
H    6.1092664  -2.2906100   2.8438023
H    4.6000261  -2.3395075   2.9444351
O    3.9999760  -1.4250932  -0.0095344
H    4.5654605  -0.9134137  -0.5876890
H    4.5435754  -1.6085329   0.7564295
O    2.0304190   0.0129617   0.4589064
H    1.3237357  -0.3720364  -0.0929639
H    2.8599975  -0.4943193   0.3773518
H    2.1694698   0.9559121   0.2498728
61
   Energy =    -1126.014104      kJ/mol
O    1.1851255   2.8329347  -2.2069016
H    1.1951670   3.1889686  -3.0951528
H    1.8778615   3.3094961  -1.7498924
O   -0.8288561  -0.9403355  -2.0300357
H   -0.9038293  -1.2286472  -1.1205817
H   -1.5890063  -0.3749663  -2.1656106
O    3.1200969  -2.7502211  -2.7125634
H    3.8910770  -3.2590890  -2.9625523
H    3.1891231  -1.9439929  -3.2235260
O    1.1495315   3.5402418  -5.0056045
H    0.7974912   4.1859976  -5.6179104
H    0.5413730   2.8032382  -5.0587107
O    2.5590858   1.5980011   0.8504757
H    2.8204709   1.1384929   0.0527406
H    1.6698800   1.2897623   1.0241223
O    5.1422363   3.0004105  -2.4394467
H    5.9899855   3.4422373  -2.4837372
H    4.6462404   3.4982125  -1.7898064
O    2.6023722  -0.4015071  -4.3163502
H    3.0190219   0.4183559  -4.5810744
H    1.9786158  -0.5904799  -5.0171130
O    3.2315058   4.0814602  -0.5380398
H    3.1460016   4.8847081  -0.0248799
H    3.0455905   3.3786124   0.0842880
O   -2.7620600   1.0374495  -2.8267597
H   -2.4229089   1.5986608  -2.1297162
H   -3.6947565   1.2471864  -2.8707921
O    3.7429101   2.1475453  -4.8760393
H    2.9793494   2.7148098  -4.9810981
H    4.2001659   2.5001337  -4.1128553
O    0.3666983  -1.1879473  -5.9961328
H    0.1883805  -1.6003739  -6.8410934
H    0.2845580  -1.8986490  -5.3605171
O   -0.5274936  -1.9233329   0.6727071
H   -0.8492701  -2.7460613   1.0407141
H    0.3944671  -2.0917797   0.4791469
O    2.1922295  -2.0429512  -0.0353344
H    2.9538577  -1.6948887   0.4279434
H    2.5268022  -2.2846558  -0.8987527
O   -0.4150926   1.1988656  -4.5728222
H   -1.2664699   1.1238577  -4.1422625
H   -0.3342582   0.3949083  -5.0856278
O    0.3242847  -3.0058180  -3.7541711
H   -0.1194924  -2.4181893  -3.1429383
H    1.2146556  -3.0802661  -3.4113179
O   -1.2766053   2.3277099  -0.7537597
H   -0.9686231   1.8761858   0.0318129
H   -0.4766662   2.6054445  -1.1996433
O   -0.1854914   0.8220694   1.5214006
H   -0.5116860   0.9727004   2.4083948
H   -0.3411838  -0.1089238   1.3637215
O    4.5478983  -0.7341550   1.2318556
H    4.0925263   0.0404600   1.5611872
H    5.1054684  -1.0113758   1.9585711
O    4.0472240   0.4598746  -1.4728737
H    4.5847885   0.0429516  -0.7997831
H    4.5759928   1.1961048  -1.7798262
O    1.3212453   0.3323752  -2.2860049
H    0.4505953  -0.1015030  -2.2091677
H    1.7976192   0.0326057  -3.0831196
H    1.2357853   1.3042696  -2.2685866
61
   Energy =    -1125.869507      kJ/mol
O    0.4766590   5.1101408  -0.2310608
H    1.2028277   5.4588393   0.2856012
H   -0.3060057   5.4859191   0.1715282
O    1.4095971   1.1402514  -2.6158132
H    1.4017399   2.0944042  -2.6891750
H    2.2846538   0.8847332  -2.9070819
O    0.5713860  -0.7379826  -0.5837953
H    0.8504596  -0.0780231  -1.2181633
H    0.9088508  -0.4225220   0.2543296
O    2.9189218   5.7009063   1.1719356
H    3.5323215   6.4177507   1.3323293
H    3.2952767   5.2244923   0.4321802
O   -2.3937850   3.7221361  -1.0877768
H   -2.2069047   3.6746718  -2.0251530
H   -2.8610371   2.9094726  -0.8951507
O   -1.3471722   1.7825885   1.5574630
H   -1.4678446   2.5044263   2.1740987
H   -2.2040440   1.6736247   1.1454572
O    2.3159967   1.3692791   0.8723103
H    3.1588236   1.4579521   0.4277530
H    2.3595004   1.9947087   1.5953569
O   -2.1384167   5.7466155   0.8729030
H   -2.3833816   5.1116695   0.2000828
H   -2.7178866   6.4928304   0.7204914
O    4.0378068  -0.0408563  -3.0807877
H    3.7196371  -0.8988585  -2.8006960
H    4.4726561  -0.2077586  -3.9167907
O    1.6289207   3.5177380   2.6178347
H    2.0620031   4.3104018   2.3016465
H    0.7561383   3.8098921   2.8800333
O    4.6990290   1.5069708  -0.7421008
H    4.6006049   0.9381310  -1.5053735
H    5.6169145   1.4113206  -0.4887464
O   -1.3515537   0.7049560  -3.5225661
H   -0.4267710   0.7444980  -3.2795338
H   -1.7495264   0.1406908  -2.8599397
O   -2.2925504  -0.9788142  -1.1906486
H   -2.5221651  -1.9022725  -1.2923988
H   -1.3861799  -0.9896848  -0.8836868
O    3.5515825   4.1469536  -1.1365296
H    2.8876811   4.0831280  -1.8228331
H    3.9566058   3.2801886  -1.1135994
O    2.8055385  -2.3358740  -1.9299103
H    2.8298494  -3.2814615  -1.7845674
H    2.0496194  -2.0353206  -1.4258218
O    1.0606869   4.0395553  -2.8208689
H    0.2542953   3.9533501  -3.3289561
H    0.7978310   4.5150341  -2.0330377
O   -1.6095218   3.5273375  -3.9331536
H   -1.6031371   2.5704567  -3.9193824
H   -2.0405048   3.7522424  -4.7574853
O   -3.6565315   1.3073516  -0.1028575
H   -3.3209266   0.4943426  -0.4800009
H   -4.5949288   1.1526582   0.0035934
O   -1.1926064   4.2121131   3.1335574
H   -1.5408359   4.4930773   3.9795163
H   -1.5839580   4.8145683   2.5013051
O    0.3350096   2.6095428  -0.0688575
H    1.1752771   2.2048294   0.2180975
H   -0.4054679   2.3324513   0.5030682
H    0.4059471   3.5818564  -0.1108071
61
   Energy =    -1125.586288      kJ/mol
O   -2.1377867  -0.3815755   1.4180608
H   -2.3432086  -0.8500175   0.6092251
H   -2.9586085   0.0452645   1.6628272
O    1.4623723  -0.8522183   0.6826794
H    0.9468884  -1.2941741   1.3570700
H    1.7434737  -1.5549355   0.0969987
O    1.2590071   3.7800402  -0.5586850
H    1.1102387   3.0195046  -1.1202051
H    0.3925996   3.9975290  -0.2153369
O   -4.3349818  -0.6858057  -1.0946276
H   -3.6708406  -1.3630113  -1.2217503
H   -5.0819164  -0.9821559  -1.6143550
O   -1.2614943   1.7000610   3.8269325
H   -0.7850361   2.5296476   3.8519329
H   -0.6623411   1.0675970   4.2229830
O   -4.0070004   3.4879440   0.8156166
H   -4.1713437   2.8630049   1.5215158
H   -4.7961780   4.0284492   0.7855498
O    0.0334185   1.2548569  -1.6271236
H    0.1893466   0.3818790  -1.9869114
H   -0.9019065   1.4060208  -1.7619123
O   -3.9386079   1.4474646   2.8622486
H   -3.0924851   1.5508187   3.2972721
H   -4.5454341   1.2254211   3.5681594
O   -0.3075176  -4.0907233   0.7312882
H   -0.2656326  -3.5453669   1.5165801
H   -0.5770000  -4.9514085   1.0513686
O   -2.7333481   1.7307998  -1.2040648
H   -3.3257931   0.9806998  -1.2510776
H   -3.1992714   2.3707998  -0.6663226
O    0.2677561  -1.4105533  -2.7441126
H    0.8876367  -2.0222557  -2.3473515
H    0.3351577  -1.5770713  -3.6841020
O    2.4153408   0.9219687   2.8243885
H    2.4779867   1.8287180   2.5248350
H    2.2333393   0.4194026   2.0305661
O    2.5004778   3.7602711   2.0493226
H    3.3674943   4.1630048   2.0052848
H    2.1860251   3.7690177   1.1455006
O   -1.9367816  -2.2030587  -0.9002499
H   -1.5087684  -2.8970108  -0.3991646
H   -1.2765595  -1.9229373  -1.5338822
O    1.7943522  -3.2303574  -1.1099327
H    2.5651188  -3.7930108  -1.1819834
H    1.2031685  -3.7072092  -0.5277253
O   -0.2478302  -2.0587566   2.7879725
H   -0.9410217  -1.4824626   2.4666906
H    0.1052697  -1.6053269   3.5532001
O    0.7655816  -0.2203068   4.8477566
H    1.2244604  -0.3470528   5.6779475
H    1.4194473   0.1730262   4.2701754
O    0.1005056   4.2629577   3.5965565
H    0.9679266   4.1686218   3.2034497
H    0.2034532   4.9651835   4.2385315
O   -1.1843060   3.7597291   1.0862334
H   -0.9258733   4.0625429   1.9565021
H   -2.1395237   3.8181288   1.0860777
O   -0.4135918   1.3762255   0.8700503
H   -0.7285964   2.2841868   1.0390589
H   -1.0768766   0.7143918   1.1424749
H   -0.1576547   1.2579002  -0.0641236
61
   Energy =    -1125.309413      kJ/mol
O    1.0487934   4.6093217  -0.9252684
H    0.5928073   4.9381121  -0.1507848
H    1.9775216   4.6926799  -0.7099392
O    1.2742659  -1.1096897  -2.8056811
H    1.7978321  -1.0355842  -3.6033265
H    0.4772564  -0.6150825  -2.9953936
O    0.0006281  -1.5344046  -0.1271616
H    0.1126157  -0.6909436   0.3108835
H    0.5239889  -1.4613876  -0.9250422
O    3.8873147   4.4930775  -0.5293032
H    4.1810405   3.9315804  -1.2464485
H    4.5932886   5.1296669  -0.4188227
O   -2.2502433   3.5831708  -0.5957232
H   -2.6629148   2.8515920  -0.1370883
H   -1.8416078   4.1008473   0.0977315
O    0.6127139   3.0911068   3.0522661
H    1.4323195   2.9216832   2.5881611
H    0.8318457   2.9732741   3.9763591
O    2.5561601   0.8793462  -1.1777391
H    3.2236723   1.3406915  -1.6851239
H    2.2757767   0.1625322  -1.7464341
O   -0.6360195   5.0792128   1.3573511
H   -0.9260540   5.8632887   1.8231367
H   -0.2586838   4.5220797   2.0378448
O    2.8241457   2.5039118  -5.0350824
H    3.0146243   3.0299739  -5.8115022
H    2.0514695   2.9165838  -4.6496934
O    2.7888428   2.4930378   1.3328244
H    3.2580897   3.1659491   0.8400272
H    2.7800051   1.7327904   0.7516213
O    5.3345445  -0.1516586  -2.9623445
H    5.9827521  -0.8519275  -2.8895319
H    4.7570152  -0.4325640  -3.6718537
O   -1.1541571   0.3795260  -2.9869694
H   -1.5433840   1.2327047  -3.1778616
H   -1.7917362  -0.0531205  -2.4193770
O   -2.7514123  -1.1308026  -0.9759791
H   -3.1856905  -1.9552194  -1.1941317
H   -1.8764518  -1.3898729  -0.6875733
O    4.4833958   2.6041342  -2.5946087
H    5.0555049   1.8484081  -2.7265955
H    4.0051640   2.6895320  -3.4191406
O    3.1689502  -0.3999930  -4.9537341
H    2.9991508   0.5309634  -5.0963512
H    3.1838478  -0.7782435  -5.8326856
O    0.6655926   3.8464297  -3.7337494
H    0.8064824   4.2780234  -2.8912957
H   -0.2642635   3.6201148  -3.7344943
O   -2.1607963   3.1003913  -3.4155621
H   -2.2822193   3.3475190  -2.4990276
H   -2.9272426   3.4576696  -3.8636286
O   -3.2695260   1.1680143   0.6840247
H   -3.2459330   0.3875975   0.1306312
H   -4.0670718   1.0692620   1.2036591
O   -0.4330231   1.1864875   1.1155549
H   -0.1915750   1.7368707   1.8602913
H   -1.3899783   1.1802216   1.1225275
O    0.4492103   2.1700671  -0.9990352
H    1.2625920   1.6606837  -1.1754562
H    0.0008090   1.8537381  -0.1921537
H    0.6338071   3.1269937  -0.9500348
61
   Energy =    -1125.224828      kJ/mol
O    3.0534343   0.4967233  -0.1482166
H    3.5041343   0.4565806  -0.9914896
H    3.5476180  -0.0975421   0.4161259
O   -1.0263491   0.1379858  -1.6169748
H   -1.2604660   0.9169086  -2.1212762
H   -0.9178592  -0.5492403  -2.2740909
O   -2.3891807  -3.4340216  -1.6668578
H   -2.7441407  -4.1218604  -2.2296477
H   -1.6868884  -3.0399859  -2.1839387
O    4.0928399   0.3992639  -2.8158411
H    4.8788221   0.5891921  -3.3277107
H    3.4001370   0.9007156  -3.2454458
O    1.3852298  -1.1968236   2.9326798
H    0.7416416  -1.9050363   2.9237202
H    0.8610389  -0.3964167   2.9120914
O    3.4409433  -3.4828936  -0.3262322
H    4.0521829  -4.2191566  -0.3386452
H    3.7431174  -2.9327585   0.3961898
O   -0.4451162  -2.0655272  -3.4071895
H   -0.4596808  -1.4980587  -4.1776560
H    0.4731831  -2.0808717  -3.1382243
O    3.9506611  -1.5171642   1.7473068
H    3.1233988  -1.4254137   2.2196098
H    4.6230186  -1.4329510   2.4230988
O    0.4615589   3.6516593  -2.1153067
H    0.7865626   4.5516261  -2.1321499
H    0.6635729   3.3404166  -1.2331675
O    2.2463854  -1.8451955  -2.4294593
H    2.7198073  -2.4302869  -1.8383662
H    2.8902555  -1.1815714  -2.6762093
O   -0.6237429   0.3612683  -5.1427496
H   -0.7415355   0.4479916  -6.0885060
H   -1.1598760   1.0605636  -4.7693885
O   -2.2279491  -0.2024563   1.0097219
H   -1.9811020  -0.0921949   0.0917022
H   -2.4948817  -1.1189623   1.0776552
O   -2.8929543  -3.0825115   1.1320526
H   -3.8091039  -3.3151404   1.2817355
H   -2.7495326  -3.2596583   0.2025901
O    1.7941379   1.6596386  -3.8543786
H    1.0724298   1.2200372  -4.3035326
H    1.3688500   2.3160941  -3.3029735
O   -1.7683942   2.3686734  -3.3508230
H   -2.6036298   2.8302347  -3.2787540
H   -1.1297992   2.9669567  -2.9633894
O    1.1483899   2.6161902   0.4721557
H    0.6522144   2.2439946   1.2009434
H    1.8958363   2.0280487   0.3660206
O   -0.3327276   1.2138004   2.6076921
H   -0.7785345   1.6773219   3.3163918
H   -1.0354277   0.7732021   2.1302647
O   -0.4767892  -3.4353350   2.6506809
H   -0.5323531  -4.1560684   3.2778230
H   -1.3592237  -3.3656447   2.2869448
O    0.6159652  -3.0002828   0.0105955
H    1.5090909  -3.3389005  -0.0486987
H    0.3155825  -3.2674400   0.8790703
O    0.7529942  -0.5152494  -0.0211875
H    1.6516787  -0.1656492  -0.1706248
H    0.1294657  -0.1913714  -0.6983144
H    0.7544724  -1.4900891   0.0220669
61
   Energy =    -1125.090073      kJ/mol
O   -1.4984266   1.1717493   2.0149771
H   -2.1249471   0.6643352   1.4993667
H   -1.9041454   2.0338797   2.1042787
O    2.3260612  -0.8965515   1.9828866
H    1.6911781  -0.6443340   2.6530814
H    2.3023078  -1.8532467   1.9782668
O    3.0146836   1.8863372  -1.5580477
H    2.4109354   2.6045835  -1.3697350
H    2.4511665   1.1190632  -1.6559781
O   -3.2351110  -0.3575603   0.2981129
H   -4.1387326  -0.6536263   0.1901112
H   -2.7427649  -1.1555563   0.4895519
O    0.0920832   3.9164527   3.2027817
H    0.7643253   4.4470405   2.7756771
H    0.5694184   3.4053942   3.8560976
O   -1.8317421   4.0451245  -0.6536519
H   -2.3404545   4.6786434  -1.1593363
H   -2.1832442   4.1095434   0.2341249
O    0.9922305  -0.2324084  -1.0743458
H    0.1274302   0.0035006  -1.4094856
H    0.9452033  -1.1779453  -0.9343469
O   -2.5176228   3.9110725   2.1600788
H   -3.1717240   4.3107548   2.7330159
H   -1.6838963   4.0658733   2.6036868
O   -0.2192617  -2.8539652   3.6884346
H   -0.6943793  -3.2150895   4.4365681
H   -0.0720158  -1.9366988   3.9182003
O   -1.4482228   1.2019126  -1.3912744
H   -1.6542545   2.1255088  -1.2485430
H   -2.1523480   0.7282017  -0.9489429
O    0.8551596  -3.0882060  -0.6673562
H    0.9614165  -3.7532220  -1.3472933
H    1.3329483  -3.4364534   0.0851682
O    3.9505061   1.3498066   1.1989843
H    3.4859298   0.5449443   1.4274942
H    3.7273434   1.5029127   0.2810474
O    3.9434029   3.3514357   3.1806031
H    4.8533915   3.4948159   3.4398598
H    3.9897491   2.6699353   2.5103341
O   -1.4940741  -2.4454533   1.0282316
H   -0.7850968  -2.7086977   0.4417977
H   -1.1442075  -2.5900997   1.9071639
O    1.8911766  -3.8422050   1.9310861
H    2.4943373  -4.4892159   2.2963605
H    1.2275503  -3.7230199   2.6102372
O    0.3060713  -0.0079348   3.9509564
H    0.8091310   0.7071123   4.3401734
H   -0.3396461   0.4281158   3.3952944
O    1.8460595   2.2594787   4.9375636
H    2.6223950   2.5406999   4.4537566
H    2.0774281   2.3876324   5.8572899
O    2.2528455   5.2575905   1.7344027
H    2.9355560   4.7311355   2.1498576
H    2.6217315   6.1397176   1.6940782
O    0.9800920   3.6247712  -0.2515653
H    1.3637883   4.2619448   0.3506292
H    0.0932077   3.9479384  -0.4092057
O    0.7082941   1.3882942   0.8416457
H   -0.1656281   1.3045860   1.2676016
H    0.8416711   0.6959361   0.1670817
H    0.8351547   2.2794484   0.4649016
61
   Energy =    -1124.991419      kJ/mol
O   -0.6355926   1.9535898  -0.0130762
H   -1.3032189   2.4935688   0.4094743
H    0.1524956   2.4964446  -0.0043022
O    1.5451769  -2.5547735   0.2262819
H    1.9493897  -1.9429849   0.8412436
H    2.1650244  -2.6081816  -0.5008962
O    0.7216959  -2.0274950   3.8939649
H    1.5000053  -1.7687810   3.4008596
H    0.2788183  -1.2027403   4.0926865
O    1.8662941   3.3368961   0.0494256
H    2.3898015   2.6908591  -0.4243121
H    2.2512284   4.1796146  -0.1903706
O   -3.2497852   0.3767752   1.2565596
H   -3.3924184  -0.1438263   0.4663184
H   -3.4498140  -0.2209887   1.9766415
O   -1.0440960   0.2895241   3.8121188
H   -1.9409891  -0.0345689   3.8921052
H   -1.1181365   1.2345055   3.9439500
O    2.7467742  -0.7168738   2.1803430
H    2.4659458   0.1901876   2.2996168
H    3.5448463  -0.6536469   1.6560010
O   -2.7739736   3.1666304   1.5687520
H   -3.5013551   3.7176661   1.2804344
H   -3.1066782   2.2724089   1.4944107
O    1.8331310  -0.5248340  -3.1726993
H    1.7870188  -0.2218318  -4.0792944
H    0.9410166  -0.4249865  -2.8410162
O    1.6423795   1.9463862   2.6076759
H    0.9272574   2.3880130   3.0652975
H    1.8001504   2.4854907   1.8328689
O    4.8517916  -0.8414481   0.1595266
H    5.8023771  -0.9124277   0.2443811
H    4.6223847  -1.4846319  -0.5109496
O   -1.2279193  -2.3450082   0.6392889
H   -0.3286020  -2.5722426   0.4038228
H   -1.3898378  -2.8206736   1.4537680
O   -1.6749299  -3.4650119   3.2953502
H   -0.8288406  -3.1026034   3.5573505
H   -1.6478601  -4.3747637   3.5911036
O    3.2408500   1.2444185  -1.2455763
H    2.7813026   0.6995342  -1.8841439
H    3.8163426   0.6364516  -0.7818567
O    3.5808944  -2.4420443  -1.9257702
H    3.8155929  -3.1774248  -2.4914409
H    3.0333792  -1.8819646  -2.4756693
O   -0.8018918  -0.0106045  -2.1263529
H   -1.6335737  -0.4522610  -1.9557773
H   -0.7810892   0.7117423  -1.4989507
O   -3.2700529  -1.3777084  -1.1322144
H   -3.8237655  -2.0149860  -1.5829150
H   -2.6523890  -1.9093584  -0.6305263
O   -3.4863339  -1.2324798   3.6445744
H   -2.9990860  -2.0551152   3.6032010
H   -4.2378159  -1.4269828   4.2043015
O   -0.8582330   3.1329622   3.7508983
H   -0.9302588   3.8540713   4.3759305
H   -1.5201367   3.3244870   3.0867801
O   -0.2714947  -0.0741555   1.4406841
H   -0.5759095   0.0965886   2.3519271
H   -0.6785965  -0.8827790   1.0765663
H   -0.4332811   0.6953162   0.8628224
61
   Energy =    -1124.661145      kJ/mol
O    1.6880770   2.8690336  -0.0218721
H    2.6016036   3.1366793  -0.1202909
H    1.2967534   3.0324555  -0.8797825
O   -0.6805965   0.1271218   2.8317532
H   -1.6234392   0.1764655   2.6753432
H   -0.3624144   1.0130562   2.6593245
O    0.6974777  -2.2682050   1.8944246
H    0.1756928  -1.5202198   2.1844416
H    0.5750669  -2.2922760   0.9455899
O    0.2923530   3.1239034  -2.5002381
H    0.2972947   3.7159273  -3.2521254
H   -0.6061746   3.1599021  -2.1728185
O    3.9142491   1.8605190   2.2698812
H    3.4461697   2.1003554   3.0694007
H    4.3284506   1.0229806   2.4768062
O    4.5892374   1.1671856  -2.0063656
H    5.3093091   1.2008823  -2.6358197
H    4.7215268   1.9342812  -1.4496653
O    0.0762845  -0.9199882  -0.7765924
H    0.4852865  -0.6154394  -1.5864188
H   -0.8060836  -0.5502191  -0.8000132
O    4.5637255   3.3131642  -0.0585394
H    4.4957561   2.8733610   0.7886941
H    5.1083051   4.0811516   0.1131574
O   -2.4819376   3.4600219   1.7011818
H   -2.7900936   4.2384702   2.1647650
H   -1.5815894   3.3419362   2.0033077
O    1.7563718   0.5681741  -2.5842945
H    1.3202526   1.4113416  -2.7056195
H    2.6847758   0.7874210  -2.5078224
O   -2.5176356   0.2498535  -0.7234928
H   -2.9088285   0.2530627   0.1498966
H   -2.4881651   1.1724063  -0.9762355
O    1.5070330  -0.1620967   4.8174146
H    2.0334839  -0.8994708   4.5092261
H    0.7248410  -0.1792195   4.2662942
O    3.0409479  -2.4429683   3.5465502
H    2.3187102  -2.4797098   2.9197535
H    3.0465941  -3.3076635   3.9565765
O   -2.3200046   3.2177779  -1.2357991
H   -3.1194361   3.5813422  -1.6160379
H   -2.3951515   3.4010322  -0.2995181
O   -3.4886581   0.6934943   2.0724225
H   -3.3807330   1.6443029   2.0595244
H   -4.3263423   0.5533869   2.5134514
O    0.2586362   2.8991293   2.4624690
H    0.8002708   2.9629599   1.6760792
H    0.8849924   2.9054868   3.1859942
O    2.2446447   2.5785944   4.5697799
H    2.0237096   1.6729017   4.7860198
H    2.4167374   2.9917635   5.4156679
O    5.1397712  -0.7462130   2.5850235
H    4.5246646  -1.3680071   2.9734399
H    5.9914394  -0.9966029   2.9425391
O    3.8097729  -0.7496696   0.0281560
H    4.4052864  -0.7640707   0.7771604
H    4.2586580  -0.2127332  -0.6245711
O    1.6999620   0.4277607   0.5812887
H    1.7167809   1.3716478   0.3343477
H    1.0043213  -0.0535964   0.0949092
H    2.5737077   0.0123768   0.4539691
61
   Energy =    -1124.506570      kJ/mol
O   -1.1162137   2.8823451   0.9366549
H   -1.2796129   3.7404723   0.5457971
H   -0.4598173   3.0481862   1.6130362
O   -2.4371212  -0.4201811  -1.9209848
H   -3.1801914  -0.1852329  -2.4764101
H   -2.6165411   0.0110280  -1.0856894
O    0.1767263  -0.5637115  -3.2135324
H    0.3737572   0.3197604  -3.5241890
H   -0.7164494  -0.5050142  -2.8749426
O   -1.6363465   5.3103042  -0.4270428
H   -2.4244876   5.1382912  -0.9419180
H   -0.9227983   5.2808628  -1.0640933
O    0.6281037   0.2668858   2.0007915
H   -0.1228502  -0.3145068   2.1186982
H    1.3172586  -0.2992225   1.6537495
O    2.5760936   3.9809246   0.4327510
H    2.1546052   3.7420731   1.2580684
H    3.3443698   4.4881882   0.6940679
O   -0.3228151   2.4814449  -2.9724315
H   -1.2034677   2.6988478  -3.2774533
H    0.0829516   3.3284217  -2.7884887
O    1.1616402   2.9448513   2.7397552
H    1.2002432   3.0755583   3.6870022
H    1.0663529   1.9987094   2.6321116
O   -5.2842296   1.9956315  -0.7401698
H   -6.0782179   1.9104693  -0.2127409
H   -4.5980599   1.5951606  -0.2066480
O    0.9259392   4.8464374  -1.8710632
H    1.5050882   4.6133016  -1.1457457
H    1.4106378   5.5106064  -2.3607550
O   -2.9538365   3.0410229  -3.8674245
H   -3.3846293   3.6226307  -3.2413245
H   -3.5064580   2.2599840  -3.8883761
O   -1.0546838  -2.5319742  -0.3585907
H   -0.1658944  -2.5716156  -0.7112000
H   -1.5285254  -1.9646345  -0.9664156
O    1.7103530  -2.3659706  -1.5717043
H    2.0141758  -3.0773453  -2.1351659
H    1.3199065  -1.7331755  -2.1741768
O   -4.1966834   4.5883715  -1.6690139
H   -4.6301226   3.8264971  -1.2849186
H   -4.8893117   5.2441609  -1.7468433
O   -4.7637916   0.6985804  -3.3553075
H   -5.1588128   1.0782911  -2.5706871
H   -5.4992084   0.3134752  -3.8314455
O   -3.0462783   0.7931248   0.6919997
H   -2.4334784   1.5038540   0.8795937
H   -2.7527825   0.0709140   1.2470880
O   -1.7899792  -1.4080037   2.1530184
H   -1.5641204  -1.9080397   1.3689246
H   -2.0999288  -2.0655036   2.7754945
O    2.8384919  -1.1221013   0.7500121
H    2.5390949  -1.6421699   0.0045315
H    3.5489651  -1.6372801   1.1316794
O    2.3939357   1.3138916  -0.7270720
H    2.6728773   2.1108001  -0.2765393
H    2.7149964   0.6014406  -0.1746366
O   -0.0879046   1.3755548  -0.7655940
H    0.8714027   1.2498036  -0.6387013
H   -0.4713728   1.9205237  -0.0527500
H   -0.2828563   1.7527896  -1.6441573
61
   Energy =    -1124.402503      kJ/mol
O   -4.3551480  -0.6913501   1.9184888
H   -5.0137568  -0.9777577   1.2859886
H   -4.6198271   0.1976306   2.1540934
O    0.3019666  -1.1607096   2.8966545
H   -0.5929158  -1.4657979   3.0448366
H    0.4698193  -1.3497398   1.9736462
O    0.8079454  -1.5913418   0.0318155
H    0.1758805  -1.3849049  -0.6564642
H    1.6551096  -1.3453820  -0.3392208
O   -5.9514968  -1.5695623  -0.3285919
H   -5.3411969  -2.3066335  -0.3180427
H   -6.7869574  -1.9540066  -0.5932793
O   -2.6109143   1.6420987   4.3611569
H   -2.5075607   1.0070510   5.0695944
H   -1.7423624   1.7011429   3.9636865
O   -3.8194745   2.7431835   0.1245591
H   -4.2434827   2.6584096   0.9783048
H   -4.0752592   3.6119291  -0.1848055
O   -1.5407608  -1.3800463  -1.6807953
H   -1.7441726  -2.2684662  -1.9726598
H   -2.2969076  -0.8597889  -1.9517670
O   -4.8681424   2.0430315   2.7192991
H   -4.1399975   1.9909763   3.3381258
H   -5.5890036   2.4135916   3.2281171
O   -2.2846423  -4.4149302   2.3262034
H   -2.3284547  -3.6641814   2.9180716
H   -2.4054636  -5.1754181   2.8944566
O   -3.8850570   0.2391062  -1.4134594
H   -3.9691828   1.0912743  -0.9861613
H   -4.6773992  -0.2346549  -1.1612778
O   -1.9669495  -4.1847146  -2.1297065
H   -1.3232799  -4.4024195  -1.4558035
H   -1.8696285  -4.8745870  -2.7857979
O    0.7589406  -0.4807178   5.8044684
H    0.8112211  -0.8221605   4.9119803
H    1.2028594   0.3661020   5.7634356
O    1.8856836   2.2833817   5.3874473
H    1.6271614   2.9352120   6.0387036
H    2.8323632   2.3935912   5.3008285
O   -3.7525903  -3.3074477   0.0429302
H   -3.3801257  -3.7314312   0.8158205
H   -3.2663022  -3.6798392  -0.6923926
O   -0.2704078  -4.3789645   0.1894430
H    0.1710421  -3.5306117   0.2250918
H   -0.8277512  -4.3919321   0.9672935
O   -2.4332754  -1.9142937   3.7043645
H   -2.4089866  -1.5209977   4.5764766
H   -3.1464928  -1.4598985   3.2563722
O   -2.0795650  -0.5728660   6.2499202
H   -1.1227035  -0.5573385   6.2447918
H   -2.3103711  -0.8223253   7.1445429
O    0.0720219   1.7590628   3.1048722
H    0.2089376   0.8135254   3.0495169
H    0.6987296   2.0536605   3.7654030
O   -1.2589660   1.4874032   0.5886633
H   -0.8373891   1.7706852   1.3997586
H   -2.0077716   2.0750980   0.4898895
O   -2.1360297  -0.8112381   0.7410028
H   -1.7773929   0.0960392   0.7613289
H   -3.0468625  -0.8403063   1.0898928
H   -2.0878223  -1.1914840  -0.1563682
61
   Energy =    -1124.270086      kJ/mol
O   -4.1520825  -1.6883121   0.8861464
H   -4.5916882  -0.8499864   0.7454052
H   -4.3714660  -2.2068089   0.1122709
O   -0.3152637  -2.9707603   2.3527503
H    0.3032790  -3.2007021   1.6596537
H   -0.8394584  -3.7615496   2.4781434
O    1.5872399  -0.4442704   0.7600935
H    0.8037773  -0.1347687   0.3059500
H    1.6486190  -1.3706250   0.5278197
O   -4.6851674  -3.3995650  -1.3690127
H   -5.4808856  -3.8416815  -1.6643376
H   -4.1246001  -4.1050801  -1.0467332
O   -3.2676963   1.4261743   2.8018037
H   -3.1593608   0.8558825   3.5626466
H   -2.4126089   1.8410076   2.6895977
O   -3.3483129   1.2761749  -1.5765113
H   -4.0152783   1.3286130  -0.8922170
H   -3.5598547   1.9941683  -2.1728222
O   -1.1950905  -2.6532337  -0.7267715
H   -1.6815738  -2.2110103  -1.4222022
H   -1.6645186  -3.4762296  -0.5919892
O   -5.1151551   1.0412649   0.7000410
H   -4.5598777   1.2460612   1.4520893
H   -5.9715618   1.4016061   0.9293293
O   -2.2868388  -5.0875161   2.7057174
H   -2.8494543  -4.4007796   3.0630798
H   -2.3090411  -5.7820402   3.3637407
O   -2.9222516  -1.3922174  -2.7148707
H   -3.1708948  -0.5258718  -2.3931982
H   -3.6537035  -1.9581759  -2.4688617
O    1.4640028  -3.3117761   0.1364600
H    2.0535684  -3.8441788  -0.3972169
H    0.6939072  -3.1798850  -0.4161781
O   -0.1315382  -0.8859544   4.3741947
H   -0.0627131  -1.6191084   3.7629667
H    0.4777005  -0.2315349   4.0329987
O    1.6216555   1.1498383   3.1180808
H    1.7502920   0.6037873   2.3427537
H    2.5074834   1.3486177   3.4208135
O   -2.6815387  -5.1183013  -0.1725318
H   -2.3485814  -5.9490322  -0.5114667
H   -2.5954545  -5.1953603   0.7774696
O    3.2691559  -4.9505786  -1.4064325
H    3.6508424  -4.7037018  -2.2485836
H    3.9481376  -5.4726054  -0.9794394
O   -3.8494323  -2.8498980   3.5278902
H   -3.5770699  -2.1116923   4.0726123
H   -4.1389255  -2.4490933   2.7084998
O   -2.8778549  -0.4963666   5.0022166
H   -2.9878917  -0.3539349   5.9421403
H   -1.9353974  -0.6158597   4.8866899
O   -0.6814834   2.6082150   2.1398545
H    0.1062780   2.2361002   2.5358519
H   -0.5493651   3.5548540   2.1875059
O   -1.0037618   0.6719103   0.0368588
H   -1.7056439   0.9077989  -0.5694162
H   -0.9254098   1.4278301   0.6184922
O   -1.8382802  -1.1019933   1.6318741
H   -1.2371656  -1.8555041   1.7837565
H   -1.4456888  -0.4535583   1.0173908
H   -2.7120975  -1.4030728   1.3188564
61
   Energy =    -1124.146088      kJ/mol
O    1.1912725   2.2274694   0.3871414
H    1.9215616   2.6228398   0.8627582
H    0.9315506   2.8930946  -0.2495209
O   -0.0125058  -2.3038660  -0.2992816
H   -0.7651808  -2.3366813  -0.8894127
H   -0.1196474  -1.4826530   0.1802819
O    2.5398803  -2.7295372  -1.6918299
H    2.6069373  -2.1092625  -2.4175116
H    1.6579802  -2.5974875  -1.3444594
O    0.3252639   3.9373559  -1.7467608
H   -0.3535930   3.3101048  -1.9948747
H   -0.0497743   4.7922062  -1.9575415
O    3.0569637   0.1426104   2.2557543
H    2.3843501  -0.2140025   2.8356418
H    3.4246520  -0.6235246   1.8156477
O    4.8491988   3.2258982  -0.8295195
H    4.5573584   3.2582658   0.0813223
H    5.5750029   3.8482745  -0.8708403
O    1.7422574  -0.1253015  -3.1490986
H    2.0177503   0.7740756  -3.3253821
H    0.8597161  -0.1816283  -3.5148846
O    3.6585429   2.8843704   1.7916848
H    3.6045552   1.9579468   2.0255134
H    3.8711818   3.3268458   2.6131783
O   -2.8861259   0.1802309  -0.2125571
H   -3.6401322   0.5151077   0.2723999
H   -2.1714927   0.1827613   0.4239524
O    2.6953444   2.5261196  -2.7052565
H    3.4341203   2.8370907  -2.1824197
H    1.9764061   3.1157232  -2.4786585
O   -0.9434770  -0.4604660  -4.0994118
H   -1.2262211  -0.6245507  -4.9988467
H   -1.4415165  -1.0861590  -3.5737538
O    1.1849317  -3.5915832   2.0683398
H    1.0087422  -4.5278271   2.1592020
H    0.7368427  -3.3407038   1.2607960
O    3.7795202  -2.4711331   0.9701492
H    3.5123463  -2.5196921   0.0524829
H    3.1075879  -2.9630709   1.4416949
O   -1.4771491   1.8182686  -2.2664068
H   -1.3340707   1.1557227  -2.9419901
H   -1.9767188   1.3645770  -1.5878456
O   -2.3981538  -1.9932474  -2.0790474
H   -3.1069005  -2.6300230  -2.1687477
H   -2.7485409  -1.3262713  -1.4889432
O   -0.4701795   0.0842441   1.3509596
H    0.0977549   0.8219158   1.1292792
H   -0.1172310  -0.2507056   2.1750271
O    0.7921138  -1.1792561   3.6471091
H    0.8895417  -2.0639698   3.2954834
H    0.5986653  -1.3102170   4.5751598
O    6.2636177  -1.0581924   1.1624688
H    7.0802656  -1.5493266   1.0745785
H    5.5815247  -1.7291446   1.1830476
O    4.6771568   0.3304365  -0.7920168
H    5.2692891  -0.0829560  -0.1640540
H    4.9448548   1.2491450  -0.8048141
O    2.2328416   0.2200607  -0.7129941
H    3.2062544   0.2365375  -0.6468010
H    1.8370737   1.0199096  -0.3182851
H    1.9423060   0.0996372  -1.6367218
61
   Energy =    -1123.894278      kJ/mol
O    1.7797938   2.5040292   0.1482364
H    2.7049717   2.7483804   0.1344635
H    1.4599348   2.7273959  -0.7256336
O   -0.3766939  -0.9528347   2.5171195
H   -0.1295801  -0.0310803   2.4453223
H   -1.2798101  -0.9840343   2.2020657
O    1.3165700  -2.9405916   1.2017849
H    0.7739294  -2.3164139   1.6832354
H    2.0897867  -3.0607341   1.7527414
O    0.6652813   2.8310439  -2.4829730
H    0.4642862   3.5311796  -3.1036680
H   -0.1900942   2.5214358  -2.1857747
O    3.9090343   1.1144731   2.5399470
H    3.4006019   1.1712540   3.3487261
H    4.4600727   0.3408618   2.6571375
O    5.1899933   0.9960981  -1.9245954
H    4.3158384   0.8855254  -2.2980631
H    5.7693172   1.0550680  -2.6840409
O    0.7103291  -1.3998158  -1.1942319
H    0.8837523  -2.1407556  -0.6139009
H   -0.2440172  -1.3599296  -1.2532530
O    4.6269412   2.8512493   0.3154140
H    4.5772422   2.2773653   1.0796381
H    4.9433911   2.2856954  -0.3887589
O   -2.3895562   2.1037491   1.5741625
H   -1.5146232   2.1604083   1.9577419
H   -2.8187123   2.9184223   1.8348994
O    2.4431059   0.5264503  -2.6224521
H    1.8970020  -0.2307117  -2.4119108
H    1.8249076   1.2523611  -2.7045228
O   -2.1540282  -1.2028275  -1.3234470
H   -2.5911638  -1.1882881  -0.4722406
H   -2.7626208  -1.6675773  -1.8974453
O    1.2161316  -1.6104281   4.8584135
H    0.5969601  -1.4654757   4.1432444
H    0.6913003  -2.0081795   5.5528177
O    3.3987289  -3.0873495   3.4892052
H    3.4880424  -3.9634549   3.8637898
H    2.7394211  -2.6594099   4.0351285
O   -1.6629362   1.7343441  -1.2941552
H   -1.8990853   1.9264233  -0.3868567
H   -1.8542209   0.8025824  -1.3994242
O   -3.1245058  -0.6951753   1.3809300
H   -3.9492559  -0.9358836   1.8024724
H   -3.0742640   0.2555504   1.4781293
O    0.3247463   1.8904093   2.5316020
H    0.9087843   1.8361891   3.2877839
H    0.8890939   2.1746074   1.8128569
O    2.0478553   1.2349035   4.7939819
H    2.2207147   1.6307539   5.6479569
H    1.8197541   0.3269346   4.9925105
O    5.4850530  -1.3276971   2.5422716
H    6.3541849  -1.5569130   2.8707850
H    4.9056757  -1.9932483   2.9126967
O    4.2572827  -0.9831303  -0.0355150
H    4.7539619  -0.4074058  -0.6166366
H    4.8111546  -1.0772569   0.7392220
O    2.0408846   0.0231862   0.4147596
H    1.9741745   0.9843061   0.2598919
H    1.4434547  -0.4733646  -0.1757491
H    2.9622132  -0.2866215   0.3289788
61
   Energy =    -1123.796468      kJ/mol
O   -2.4149066  -1.2667085   0.8956381
H   -2.5785847  -1.5568458  -0.0015136
H   -2.9957824  -0.5154677   1.0142630
O    1.7200073  -2.6281069   2.2554543
H    1.9890966  -3.4695207   1.8873985
H    0.7810369  -2.7248010   2.4130491
O    3.0853122  -0.2682938   1.2146485
H    2.6867825  -1.0881896   1.5058465
H    2.8276293  -0.1894995   0.2963663
O   -2.6514376  -2.1444971  -1.8026634
H   -2.0734866  -2.9006139  -1.7021089
H   -2.1066810  -1.4810911  -2.2257283
O   -1.6213837   0.9381981   3.2709546
H   -1.4552103   0.2986536   3.9632121
H   -0.9600362   1.6163165   3.4074323
O   -2.2742353   2.1888414  -0.9708514
H   -2.7146156   2.9358391  -1.3757105
H   -2.8523464   1.9298232  -0.2535312
O    1.1387956  -1.1061736  -1.0657830
H    0.5424686  -0.8075826  -1.7521421
H    1.3538947  -2.0061199  -1.3100783
O   -3.7036295   1.2957700   1.3902531
H   -4.5519567   1.4777978   1.7940577
H   -3.0870371   1.2861324   2.1220810
O   -0.6267499  -5.4645195   1.5775612
H   -1.2213722  -6.1591263   1.8600448
H   -0.8932662  -4.6992156   2.0866096
O   -0.9457180   0.1428242  -2.6386548
H   -1.3763322   0.8464422  -2.1535318
H   -0.9256397   0.4532111  -3.5437007
O    1.9921316  -3.7918267  -1.6016658
H    2.2246059  -4.2976129  -0.8232139
H    2.5404607  -4.1557689  -2.2964553
O    1.7581660  -0.8112893   4.6164958
H    1.8877836  -1.4298935   3.8979004
H    2.1445765   0.0057726   4.3019357
O    2.8987500   1.6792288   3.3331997
H    3.7878020   1.9547937   3.5556897
H    3.0048505   1.1339518   2.5539263
O   -0.8988841  -4.3569330  -1.1888371
H    0.0283218  -4.2574344  -1.4038728
H   -0.9016639  -4.7481361  -0.3154507
O    2.1925774  -5.2373286   0.9157372
H    1.3053312  -5.5114157   1.1470849
H    2.7536826  -5.9392528   1.2448491
O   -1.1419561  -2.9171064   2.8645419
H   -1.1777123  -2.4378096   3.6920970
H   -1.6714256  -2.3949542   2.2621548
O   -1.0056306  -1.1818437   5.2114053
H   -1.1727202  -1.3133643   6.1444834
H   -0.0589330  -1.0544913   5.1531272
O    0.3743098   3.0351617   3.2848970
H    1.2561406   2.6784480   3.3896875
H    0.3931526   3.8646742   3.7617673
O    0.1677648   2.0250957   0.5940900
H   -0.6255804   2.3047622   0.1377554
H    0.1579560   2.5168514   1.4150232
O   -0.0731845  -0.4148434   0.9855316
H   -0.9996399  -0.7210787   0.9947966
H    0.4208915  -0.8025170   0.2386824
H   -0.0219586   0.5595721   0.9768201
61
   Energy =    -1123.666927      kJ/mol
O    1.3616376   0.2747826  -1.1516877
H    1.7973008   0.8084104  -0.4873909
H    1.5000858   0.7509561  -1.9701877
O    0.0523755  -3.3886897  -1.7601402
H   -0.4210090  -3.7595198  -2.5046155
H   -0.4367715  -2.5974974  -1.5351931
O    4.4355504  -4.5585541  -1.3539251
H    3.9790391  -4.3333772  -2.1643226
H    4.8719209  -3.7482275  -1.0916222
O    1.7605783   1.4050126  -3.7559736
H    1.6741788   2.2206888  -4.2489835
H    1.1482519   0.8033594  -4.1789642
O    2.2493450  -1.1971820   1.9120576
H    2.9910774  -1.6980960   2.2508342
H    1.6122966  -1.8609395   1.6485304
O    5.1627997   0.9540923  -0.6754000
H    5.8747087   1.5871834  -0.5846667
H    4.4867405   1.2659351  -0.0741102
O    3.0053062  -2.9089821  -3.4199964
H    2.3241070  -3.0243496  -4.0821967
H    3.4334134  -2.0866493  -3.6573656
O    2.8726758   1.4297042   1.0403543
H    2.6631740   0.5931190   1.4551859
H    2.5947205   2.0887089   1.6762040
O   -2.5258277  -1.4235225  -3.4295244
H   -2.2444960  -1.2043641  -2.5414516
H   -3.3520505  -0.9538642  -3.5419000
O    4.0709754  -0.2568791  -3.1534944
H    3.4064074   0.3670716  -3.4448466
H    4.5218017   0.1901519  -2.4374147
O    0.9874481  -3.2943052  -5.4402206
H    0.1677616  -3.6912715  -5.1463104
H    1.1221824  -3.6461822  -6.3199254
O    0.7667709  -3.6873619   1.0339466
H    1.5326831  -4.2539196   1.1247328
H    0.5549061  -3.7184948   0.1012112
O    3.3191537  -5.1653376   1.2398378
H    3.3604641  -6.1058376   1.4118971
H    3.6525483  -5.0700577   0.3478619
O   -0.0000087  -0.5617851  -4.7573608
H   -0.8412543  -0.7722106  -4.3525422
H    0.3418444  -1.4056665  -5.0520672
O   -1.5265578  -4.0377109  -4.2267749
H   -2.0350241  -3.2481412  -4.0426744
H   -2.1826618  -4.7269379  -4.3284849
O   -1.2949488  -0.9186355  -0.8925004
H   -0.4632722  -0.4455632  -0.9116859
H   -1.4063623  -1.1703222   0.0240649
O   -1.3642253  -1.8969447   1.8309834
H   -0.7616039  -2.6326755   1.7242180
H   -2.0149775  -2.2094541   2.4592434
O    4.6039268  -2.8624220   2.4734774
H    5.1368064  -3.0463713   3.2468165
H    4.2565050  -3.7153831   2.2134642
O    4.8722004  -1.8619461  -0.2093683
H    4.8838195  -2.0680201   0.7251101
H    5.1269246  -0.9405841  -0.2547430
O    2.5269874  -1.9584822  -1.1273474
H    3.4016953  -1.9027411  -0.6984364
H    2.0846884  -1.0888565  -1.1449059
H    2.5949687  -2.3397929  -2.0229848
61
   Energy =    -1123.548617      kJ/mol
O   -4.0075040  -1.0291949   2.5830397
H   -4.3528587  -0.1874555   2.8797821
H   -4.6246639  -1.3179251   1.9110279
O    0.6485965  -2.1211621   2.2684646
H   -0.1906111  -2.3034357   2.6907894
H    0.8368087  -2.9093261   1.7593231
O    1.3654351   0.2169464   0.6982755
H    0.5895791   0.7547259   0.5411388
H    1.0423315  -0.5273196   1.2057431
O   -5.5420468  -1.9178412   0.3097265
H   -4.9116080  -2.6360790   0.2594018
H   -6.3700468  -2.3055439   0.0269652
O   -1.9097622   1.0629618   4.1370490
H   -1.1866874   1.6653140   3.9633079
H   -1.5488456   0.4271288   4.7545494
O   -4.0120731   2.7138022   0.7304958
H   -4.3084061   2.5129154   1.6180106
H   -4.5219902   3.4825697   0.4758738
O   -1.5406474  -1.7167904  -0.7166627
H   -0.6595551  -1.8033213  -1.0800357
H   -1.9822753  -1.1025037  -1.3027241
O   -4.5571951   1.7281665   3.4171600
H   -5.0885101   2.0369955   4.1507677
H   -3.6809284   1.6177582   3.7856949
O   -1.3964233  -5.1337476   2.1945919
H   -1.6294131  -5.9422403   2.6505596
H   -1.5581907  -4.4419189   2.8357281
O   -3.7258292   0.1799959  -0.6809673
H   -4.4411517  -0.4172495  -0.4631072
H   -3.9969862   1.0219545  -0.3156855
O    1.1829074  -2.2307524  -1.4249038
H    1.2474839  -2.9869859  -0.8419869
H    1.6330399  -1.5280276  -0.9564918
O    1.6443862  -0.5070133   4.5084935
H    1.4510440  -1.0694967   3.7587719
H    2.0589338   0.2666084   4.1270345
O    2.6491988   1.8145816   2.8460553
H    2.4154796   1.3204645   2.0605142
H    3.5581653   2.0772114   2.7023303
O   -3.3068066  -3.6694572   0.4145705
H   -2.6693808  -3.1095883  -0.0282459
H   -2.7767686  -4.2554783   0.9544688
O    0.9744162  -4.4627617   0.5411872
H    1.6319371  -5.1578463   0.5218232
H    0.2093968  -4.8679006   0.9491811
O   -1.8618915  -2.7078919   3.7242522
H   -2.6439871  -2.2426231   3.4281060
H   -1.5886702  -2.2395435   4.5128277
O   -0.8091718  -1.0450286   5.8653585
H   -0.7189429  -1.1655154   6.8104473
H    0.0823264  -0.8808839   5.5585381
O    0.0417293   2.9935918   3.2299246
H    0.0944563   3.8811076   3.5840246
H    0.9523203   2.7057070   3.1683001
O   -1.2381226   1.8617990   0.9241772
H   -2.0846008   2.2800742   0.7680625
H   -0.8741251   2.3304370   1.6750005
O   -1.8342766  -0.5105347   1.4499617
H   -1.6596391   0.4433135   1.3410539
H   -2.7082010  -0.6669741   1.8548921
H   -1.7459596  -0.9861426   0.6025050
61
   Energy =    -1123.319721      kJ/mol
O    0.5406266   0.3454742  -1.6683160
H    0.4252522  -0.0179506  -2.5460759
H    1.0355256   1.1528513  -1.8064046
O    0.6081058  -2.0674705   1.5580550
H    0.4780163  -3.0026102   1.4017168
H   -0.1944233  -1.6568989   1.2367619
O    3.5150673  -3.4345750   1.1391218
H    2.7478127  -4.0004985   1.2222014
H    3.7750386  -3.5165072   0.2217597
O    0.3369199  -1.2052746  -4.0938612
H   -0.1857818  -1.3314198  -4.8855187
H    0.0410133  -1.8941188  -3.4990635
O    2.0911705   1.3351654   0.9298274
H    2.9276630   1.2837889   1.3918793
H    1.4368294   1.3990176   1.6252495
O    4.3293056   1.0442619  -2.7950003
H    3.7245920   1.7139881  -2.4761908
H    4.9606365   1.5260925  -3.3289589
O    3.9523563  -3.7899149  -1.7826657
H    4.8520033  -4.0173544  -2.0166698
H    3.7613795  -3.0066269  -2.2982614
O    2.2830475   2.6899902  -1.5755052
H    2.2712442   2.4039709  -0.6623213
H    2.0808835   3.6245810  -1.5365054
O   -2.3070011  -2.7158078   0.0632792
H   -3.2470067  -2.8814897  -0.0059329
H   -2.2387170  -1.7686079   0.1816042
O    3.1792708  -1.5569203  -3.3943431
H    3.5223892  -0.6668351  -3.3177320
H    2.2894340  -1.4428457  -3.7275528
O    1.4963861  -5.3002546  -1.5925091
H    2.3407706  -4.8752464  -1.7416197
H    1.4918798  -6.0426955  -2.1963406
O    1.1492977  -0.9275769   4.1896773
H    0.8740378  -1.4824094   4.9192280
H    0.9390881  -1.4379544   3.4078986
O    3.9889216  -1.3993137   3.1695344
H    3.8423184  -2.0780194   2.5109622
H    3.1334482  -1.2750674   3.5801186
O   -0.2217080  -2.9462646  -1.9478888
H    0.2503316  -3.7690147  -1.8209550
H   -0.9454039  -2.9863502  -1.3229819
O    0.8809437  -4.8771998   1.1858689
H    1.0057253  -5.1719340   0.2839750
H    0.5881974  -5.6583330   1.6548910
O   -1.3241396  -0.0597106   0.5537632
H   -1.0353008   0.5020467   1.2726874
H   -0.7585708   0.1803106  -0.1799759
O   -0.1109037   1.3542015   2.8413464
H    0.2296075   0.6985185   3.4496087
H   -0.4384851   2.0556800   3.4039028
O    4.7809952   1.0334871   1.9666262
H    5.5145988   1.4645663   2.4046303
H    4.6186506   0.2477668   2.4882958
O    4.4134684  -0.6095535  -0.4032780
H    4.6447181  -0.0643265   0.3484549
H    4.5332740  -0.0368313  -1.1605674
O    2.0272913  -1.3455135  -0.5047745
H    1.4836453  -0.6807241  -0.9681206
H    2.9431058  -1.0316732  -0.3824074
H    1.6240824  -1.6028164   0.3457567
61
   Energy =    -1123.203132      kJ/mol
O   -3.9905879  -0.6890555   2.6803467
H   -4.3872193   0.1307573   2.9743566
H   -4.5213900  -0.9565941   1.9303311
O    0.3006621  -2.3463200   2.8946422
H    0.4263008  -3.1732294   2.4295755
H   -0.5828539  -2.4072286   3.2573278
O    1.4320662  -0.1167538   1.3441099
H    0.8206820  -0.0819147   0.6086870
H    1.1315808  -0.8572416   1.8706436
O   -5.3076781  -1.7042546   0.3152981
H   -6.1737959  -2.0940525   0.1980428
H   -4.7042408  -2.4461937   0.2800705
O   -2.2573823   0.9921353   5.0060917
H   -2.1244554   0.2812365   5.6328329
H   -1.4036292   1.4201253   4.9445989
O   -3.2737351   2.3891606   0.8437800
H   -3.8463826   2.2959841   1.6048609
H   -3.6103758   1.7545411   0.2114965
O   -1.2031430  -0.4116571  -0.1849854
H   -1.0486241  -1.3200605  -0.4434009
H   -2.0188999  -0.1728872  -0.6247362
O   -4.4851615   2.0003841   3.5177491
H   -3.7414884   1.8457523   4.0998922
H   -5.0618017   2.5804749   4.0145710
O   -2.2583177  -5.1328917   2.6860827
H   -2.3498733  -4.3823329   3.2727089
H   -2.7001082  -5.8488393   3.1422532
O   -3.8408983   0.3187162  -1.1326286
H   -4.4279959  -0.3545854  -0.7893613
H   -4.2153991   0.5530344  -1.9815664
O   -0.6124246  -3.1257726  -0.8795758
H   -0.2815684  -3.4189799  -1.7283484
H   -0.1811976  -3.6967576  -0.2440676
O    0.9490250  -1.0960204   5.5491411
H    0.9736123  -0.1531012   5.3874310
H    0.9126631  -1.4878710   4.6767982
O    1.7987838   2.4593319   2.5783144
H    1.8027026   1.6047883   2.1475115
H    2.5964766   2.8876197   2.2683031
O   -3.2945179  -3.6866836   0.3004093
H   -3.0438314  -4.2009418   1.0675769
H   -2.4728583  -3.5375367  -0.1670112
O    0.2760150  -4.8433707   1.2917717
H   -0.5073473  -5.1442023   1.7518753
H    0.9003786  -5.5624651   1.3862412
O   -2.3822294  -2.6280422   4.0947236
H   -2.9929665  -2.0004435   3.7087554
H   -2.2270370  -2.2982145   4.9795853
O   -1.6929845  -1.4275645   6.6438064
H   -0.7630295  -1.3669616   6.4261777
H   -1.7072001  -1.6590027   7.5722920
O    0.7047480   1.8014841   5.2280464
H    1.1183303   2.0870817   4.4136540
H    1.0933216   2.3584923   5.9022893
O   -1.0678371   2.4421223   2.6496667
H   -0.1673459   2.6492679   2.4005531
H   -1.5967508   2.7491555   1.9135742
O   -1.6241015   0.0200540   2.2344232
H   -2.5500432  -0.1868887   2.4624413
H   -1.4336323  -0.1894337   1.3006020
H   -1.4072540   0.9488107   2.4407574
61
   Energy =    -1123.109781      kJ/mol
O   -4.3869888  -0.5686058   2.3735925
H   -4.7250288   0.2617079   2.7084946
H   -4.9784012  -0.7963202   1.6564950
O   -0.1853446  -2.5321283   2.1195493
H   -1.0229136  -2.5514749   2.5821019
H   -0.1553117  -3.3617712   1.6434801
O    1.1107628  -0.2509843   0.8611279
H    0.6830776  -0.0320005   0.0334911
H    0.6599779  -1.0395407   1.1624965
O   -5.9025726  -1.3501192   0.0437228
H   -5.3025948  -2.0942747  -0.0022174
H   -6.7308048  -1.6887825  -0.2956734
O   -2.4155288   1.3093421   4.2903899
H   -1.6451733   1.8627134   4.1631743
H   -2.1123694   0.6043759   4.8622013
O   -4.2691075   3.0390929   0.7030673
H   -4.6103992   2.8548271   1.5779486
H   -4.7273254   3.8334871   0.4295249
O   -1.5983212  -1.1456534  -0.6543550
H   -1.3278330  -1.8555137  -1.2364081
H   -2.2753038  -0.6790376  -1.1440646
O   -4.9577103   2.1144534   3.3693670
H   -5.5375433   2.4145297   4.0690806
H   -4.1178525   1.9631600   3.8024957
O   -2.7847390  -5.0805632   2.2721110
H   -3.3470777  -5.7509289   2.6597144
H   -2.8098118  -4.3561628   2.8969843
O   -3.8694332   0.5660548  -0.8602108
H   -4.6399179   0.0287645  -0.6771159
H   -4.0628945   1.4095254  -0.4515772
O   -0.7127284  -3.5101624  -1.8664599
H   -0.5986891  -4.1378475  -1.1531173
H   -0.8334210  -4.0523870  -2.6457397
O    0.9389544  -1.0151998   4.4235239
H    0.7155316  -1.5467887   3.6597525
H    1.3455544  -0.2297060   4.0581101
O    2.0346796   1.4213475   2.9946049
H    1.7897866   0.9464017   2.2006873
H    2.9785602   1.5558429   2.9118293
O   -3.7407172  -3.1853363   0.1882201
H   -2.9595769  -2.6740454  -0.0221433
H   -3.4379619  -3.8358096   0.8215249
O   -0.4186395  -5.0802271   0.5917558
H    0.1927811  -5.8035970   0.7286937
H   -1.1818952  -5.3079280   1.1222690
O   -2.6978410  -2.5514097   3.6653411
H   -3.3364140  -1.9403127   3.2984130
H   -2.3776162  -2.1173719   4.4558589
O   -1.5240696  -1.0154119   5.8507748
H   -1.4076427  -1.1769650   6.7868285
H   -0.6360698  -1.0229258   5.4940519
O   -0.2375059   3.0750752   3.5696020
H    0.0151060   3.8985691   3.9866108
H    0.5884487   2.6100518   3.4376795
O   -1.5152198   2.2662270   1.1121707
H   -2.3528388   2.7140656   0.9951824
H   -1.1319315   2.6738857   1.8885441
O   -2.0618639  -0.1153989   1.5481351
H   -1.8542715   0.8353498   1.4762465
H   -2.9781568  -0.2561585   1.8527328
H   -1.8926624  -0.5798202   0.7067854
61
   Energy =    -1122.949610      kJ/mol
O   -2.7951403   0.4691561   3.1876553
H   -3.1910339  -0.3931809   3.0631785
H   -3.5105512   1.0857863   3.0333644
O    2.1589127   0.2041921   0.8560783
H    2.6135148  -0.3644269   1.4772552
H    1.3748114  -0.2868362   0.6112771
O    1.1566560   1.8799739  -1.5079145
H    1.5922993   1.2743704  -0.9084893
H    0.2241793   1.7723921  -1.3214617
O   -3.6198612  -2.2133986   2.6293882
H   -2.7543678  -2.5521417   2.8574794
H   -4.2299895  -2.8714652   2.9618682
O   -1.9873079   3.6983004   2.5731988
H   -1.6486409   4.2123158   1.8404342
H   -1.2815353   3.7084425   3.2194445
O   -4.4742761   1.5633082  -0.2169007
H   -5.2560653   1.7172952  -0.7469430
H   -4.6755866   1.9633216   0.6288621
O   -0.3055676  -1.0974956   0.1654981
H    0.0220339  -1.9536820   0.4402220
H   -1.2289644  -1.2476688  -0.0360895
O   -4.6005791   2.6397103   2.4680784
H   -5.2272109   3.1148530   3.0134436
H   -3.7877479   3.1386600   2.5468562
O    1.1166280  -1.5671610   4.9455796
H    1.2147111  -1.8191705   5.8635787
H    0.6409354  -0.7372603   4.9744352
O   -3.1191908  -1.0175188   0.0145588
H   -3.4339101  -1.4473930   0.8095501
H   -3.6686007  -0.2385309  -0.0701641
O    1.0647238  -3.4195498   1.1076547
H    1.3994453  -4.1987227   0.6641433
H    1.8172377  -3.0757973   1.5887040
O    1.6431597   2.8713505   1.9848618
H    1.8290918   1.9946734   1.6491271
H    1.7253634   3.4426808   1.2215300
O    1.6416209   4.5510427  -0.4911894
H    2.3825818   4.9946804  -0.9035168
H    1.5708489   3.7185712  -0.9579161
O   -0.9369068  -2.9062558   3.2308699
H   -0.3638242  -2.4870277   3.8724893
H   -0.3423180  -3.2331820   2.5560108
O    2.9755366  -1.9472370   2.7553207
H    3.8562353  -2.1279807   3.0832730
H    2.4537525  -1.7926416   3.5425264
O   -0.4868217   0.7820311   4.9283185
H   -1.3143774   0.7170632   4.4521022
H   -0.2127316   1.6912114   4.8095037
O    0.3230543   3.5368239   4.3929798
H    0.8930835   3.3612400   3.6445894
H    0.8352569   4.1201382   4.9526619
O   -1.1297877   5.0038896   0.1338939
H   -1.4447933   5.8511577  -0.1803664
H   -0.1970377   5.0006352  -0.0801579
O   -1.6726067   2.2448978  -0.4490221
H   -2.6166490   2.1028053  -0.5156943
H   -1.5810237   3.1883196  -0.3170409
O   -0.9686089   0.8931563   1.5384842
H   -1.2371859   1.5483334   0.8670715
H   -1.6790847   0.7415169   2.1899558
H   -0.6834627   0.0571230   1.1238450
61
   Energy =    -1122.820782      kJ/mol
O    0.9354399   2.1853861  -0.4462997
H    1.2125524   2.8096540   0.2240357
H    1.1482270   2.6136997  -1.2752269
O    0.1376249  -2.5442763  -1.4625560
H   -0.4172183  -2.7868594  -2.2036051
H   -0.2562722  -1.7418078  -1.1208827
O    5.0543793  -1.4623559  -1.2033841
H    4.3422947  -1.3158566  -1.8257383
H    5.2589772  -0.5912694  -0.8639739
O    1.5524280   3.0881657  -3.1068727
H    1.2260300   2.3418638  -3.6092162
H    1.5073341   3.8250448  -3.7158282
O    1.8021949   0.9452082   2.7545381
H    1.0410292   0.3665940   2.7135073
H    2.5283804   0.3693150   2.9929765
O    4.5762409   3.5354111   0.4831451
H    3.7801072   3.7262670   0.9787219
H    5.1451888   4.2877775   0.6446826
O    2.4237673  -0.9846092  -2.3883957
H    2.0516025  -0.4031363  -3.0511430
H    1.7277804  -1.6153176  -2.2049278
O    2.0114235   3.6167135   1.8440283
H    1.9381573   2.7667267   2.2776246
H    1.6059559   4.2326212   2.4540324
O   -2.0349123  -0.0043572  -3.0041029
H   -2.8184589   0.5384579  -3.0892960
H   -1.8068471   0.0480435  -2.0761526
O    3.9505175   1.8984117  -1.9168335
H    4.2424442   2.5368307  -1.2664096
H    3.2862915   2.3620960  -2.4263940
O    0.9069403  -1.9282896  -5.4789185
H    1.1638685  -2.4205279  -6.2583674
H    0.1364499  -2.3892005  -5.1476227
O    1.3757407  -2.7514519   1.1896507
H    2.3293265  -2.8194608   1.1460583
H    1.0861780  -2.8592024   0.2838944
O    4.2980105  -2.7962246   1.2465005
H    4.5808190  -2.3917712   0.4265688
H    4.7370576  -3.6464907   1.2581894
O    0.5974444   0.6582908  -4.2119508
H   -0.2713864   0.5139991  -3.8375658
H    0.7020687  -0.0448528  -4.8526490
O   -1.4938897  -2.7348920  -3.9555781
H   -2.2446709  -3.2896402  -4.1663701
H   -1.8760975  -1.8812310  -3.7530163
O   -0.9294673  -0.0148723  -0.3314875
H   -0.3556117   0.7508203  -0.3474824
H   -0.9224991  -0.3004969   0.5818696
O   -0.4546967  -0.9514567   2.4075422
H    0.1311332  -1.6401690   2.0939660
H   -0.9987962  -1.3815555   3.0669526
O    4.1524379  -0.7051203   3.2525180
H    4.5668404  -0.9438200   4.0814597
H    4.2090843  -1.4977955   2.7193122
O    4.7625063   0.6957661   0.8079288
H    4.7004532   0.3970283   1.7149880
H    4.8223559   1.6486712   0.8730532
O    2.4728834   0.1981873  -0.1685547
H    3.3650148   0.3907528   0.1767072
H    1.9350377   1.0097903  -0.2334250
H    2.5170545  -0.2672427  -1.0250647
61
   Energy =    -1122.685534      kJ/mol
O   -3.0001739   0.4791525   4.2910651
H   -3.6581318   0.5071238   3.5966875
H   -2.5268923   1.3065882   4.2061774
O   -0.3224194  -2.9415491   0.0708519
H   -0.8460124  -3.7370775   0.1648524
H   -0.6858430  -2.5051199  -0.6994105
O    0.8352129  -0.1233297  -1.1977023
H    0.0009151  -0.3656806  -1.5990308
H    0.7077540   0.7793172  -0.9064392
O   -4.8305373   0.2614110   1.9920296
H   -4.6834475  -0.6580572   1.7711356
H   -5.7792002   0.3730905   1.9335690
O    0.8690657   0.9899665   3.4767391
H    1.1384539   0.1600369   3.8698017
H    1.5969978   1.2314504   2.9043304
O   -1.6899557   3.3794962   1.2247103
H   -1.5723260   3.3446199   2.1738142
H   -2.0258101   4.2598097   1.0570760
O   -1.8577641  -1.1723893  -1.7657670
H   -2.5294064  -1.8491094  -1.8482161
H   -2.2182755  -0.5529979  -1.1315454
O   -1.2193525   2.8325795   4.0278388
H   -1.0167891   3.3656029   4.7964124
H   -0.4593461   2.2599220   3.9263255
O   -2.6334299  -4.2658865   2.9694938
H   -3.0988748  -4.6411698   3.7167385
H   -2.1467733  -3.5280161   3.3363234
O   -2.3858137   0.6791375   0.4629632
H   -2.1408774   1.5904630   0.6221588
H   -3.2254037   0.5750285   0.9102901
O   -3.5525236  -3.5692186  -1.4716578
H   -4.1983729  -3.9483077  -2.0674945
H   -3.1393230  -4.3246746  -1.0540422
O    1.9936659  -2.5297652   1.8262204
H    2.5414515  -1.9429706   1.3052075
H    1.3033811  -2.8096491   1.2253684
O    3.3851531  -0.6126438   0.0172616
H    4.0562819  -0.8258601  -0.6307941
H    2.5841457  -0.5024202  -0.4946848
O   -3.7275712  -2.2042960   1.1461625
H   -3.4765612  -2.8950853   1.7590698
H   -3.7747889  -2.6429774   0.2969391
O   -2.0276712  -5.2881376   0.3455880
H   -1.6932934  -6.1846717   0.3291774
H   -2.2217280  -5.1216202   1.2677947
O   -1.3799110  -1.7707498   3.7565078
H   -0.5368113  -1.7134298   4.2056720
H   -1.8728891  -1.0147845   4.0748477
O    1.3819858  -1.7172650   4.4958245
H    1.6727728  -2.0691642   3.6547174
H    2.0070874  -2.0665798   5.1307091
O    2.9949250   1.7622056   1.6661129
H    3.7980986   2.2683295   1.7869522
H    3.2604438   1.0160373   1.1289128
O    0.7640810   2.5289476  -0.1098755
H    0.0356677   2.8886751   0.3959519
H    1.4679859   2.4184772   0.5290028
O   -0.7152893  -0.8805576   1.4745346
H   -0.5847474  -1.6510667   0.8901885
H   -1.3689124  -0.2594199   1.1015059
H   -0.9641514  -1.1577373   2.3764352
61
   Energy =    -1122.586752      kJ/mol
O   -3.8404558  -0.6436532   2.3803552
H   -4.3518129  -1.0036272   1.6559354
H   -4.2636361   0.1909452   2.5808926
O    0.2727775  -3.1192172   3.0694788
H   -0.5995687  -2.9645850   3.4313522
H    0.2482553  -4.0258573   2.7641042
O    1.3041941   0.8473902   0.0151201
H    0.9639885  -0.0441124   0.0881577
H    0.5238936   1.4012910   0.0018463
O   -5.1880393  -1.7399124   0.1176928
H   -4.7518530  -2.5916768   0.1081898
H   -6.0676571  -1.9174331  -0.2148881
O   -2.2626254   1.8829380   4.2261465
H   -1.9857591   1.1940267   4.8299656
H   -1.4578922   2.3576374   4.0189841
O   -3.8872120   2.6180018   0.1172877
H   -4.3035831   2.5396008   0.9753901
H   -4.3906053   3.2965308  -0.3322063
O   -0.0931924  -1.6494658   0.6316744
H    0.0539098  -2.3040902   1.3140812
H   -0.5441848  -2.1264492  -0.0647047
O   -4.7176705   2.0964649   2.8569298
H   -3.9303471   2.1464110   3.3986663
H   -5.4154708   2.4369587   3.4163849
O   -2.8019367  -5.0672747   2.8543593
H   -2.7549679  -4.2698691   3.3814168
H   -3.4412254  -5.6166828   3.3074728
O   -2.9571951  -0.1069333  -0.7726867
H   -3.2099411   0.8113810  -0.6795764
H   -3.7550988  -0.5964242  -0.5736901
O   -1.6664267  -2.6226280  -1.5572920
H   -1.4394449  -2.7632021  -2.4762966
H   -2.0654250  -1.7529558  -1.5393464
O    0.8746037  -0.4728407   4.1821223
H    0.9094299  -1.3145212   3.7280161
H    1.4109426   0.1109956   3.6460933
O    2.2693657   1.5906712   2.6429688
H    3.2221605   1.6802991   2.6432906
H    2.0526463   1.3392666   1.7453722
O   -3.5972904  -4.0831259   0.1771521
H   -3.2380217  -4.4189035   0.9981458
H   -2.8306396  -3.8071114  -0.3247580
O   -0.1943926  -5.6286679   1.6748443
H    0.1492958  -6.5218239   1.6762036
H   -1.0743277  -5.7099675   2.0422075
O   -2.4141891  -2.4645857   4.1183948
H   -2.1232304  -1.8989796   4.8334361
H   -2.9564193  -1.8978701   3.5700600
O   -1.3476042  -0.3817790   5.9279530
H   -0.5152447  -0.4060253   5.4563166
H   -1.0998276  -0.3966201   6.8522029
O    0.0375308   3.3556584   3.2293268
H    0.8447505   2.8510861   3.1310701
H    0.3249316   4.2045622   3.5649075
O   -1.1624014   2.2655482   0.8566772
H   -0.8737677   2.8123220   1.5871430
H   -2.0332035   2.5971993   0.6385888
O   -1.4551619  -0.0020752   1.9114134
H   -1.3650294   0.8860379   1.5173109
H   -2.3931388  -0.2468561   2.0230705
H   -0.9736284  -0.6718040   1.3900934
