 38
 Energy -920.7215813172 Gradient 0.00003426  HoF 367.01 kcal
 C  -1.88354354  -1.00429541   1.08023180
 C  -1.74453248   0.22969771   0.23640591
 C  -0.59336042   0.48598045  -0.51965375
 C   0.55869315  -0.47169515  -0.55524390
 C   1.76533081  -0.23628911   0.10769695
 C   2.02682625   1.03276648   0.86096767
 C   3.30867734   1.13532295   1.59192139
 C   4.26000267   0.15703757   1.52745277
 C   4.00869055  -1.00121646   0.75453114
 C   2.81179726  -1.22146161   0.05631969
 C   2.61968022  -2.42410650  -0.68679005
 C   1.44794418  -2.64509703  -1.36016324
 C   0.42135295  -1.67095084  -1.31144298
 C  -3.11924527  -1.14069378   1.87959157
 C  -4.12420827  -0.21359400   1.83497307
 C  -3.97824877   0.92042525   1.00534220
 C  -2.83738605   1.16395952   0.22066312
 C  -2.75096350   2.33800953  -0.58101496
 C  -1.62780141   2.59126733  -1.32827650
 C  -0.54456211   1.68085717  -1.29935242
 O   0.57920323   1.88935433  -1.99342388
 O  -0.68336630  -1.95395974  -2.00971163
 H  -1.00726392  -1.12343796   1.75244761
 H   2.01525590   1.87677077   0.13260247
 H   3.48375311   2.04640941   2.17299262
 H   5.20950881   0.25847089   2.05749973
 H   4.78498960  -1.77289683   0.70071951
 H   3.42328552  -3.16473115  -0.72152584
 H   1.27966092  -3.54654086  -1.95413961
 H  -3.21232252  -2.03311878   2.50723285
 H  -5.03395526  -0.33998143   2.42601350
 H  -4.79220016   1.65366369   0.97210671
 H  -3.58899149   3.04042641  -0.59492551
 H  -1.56380865   3.49421260  -1.94370232
 H   0.51997009   2.70341370  -2.53946785
 H  -1.29097597  -1.18238187  -2.02851747
 H  -1.81326752  -1.91700279   0.44520228
 H   1.19040252   1.28534830   1.54381402
 38
 Energy -920.7215699366 Gradient 0.00006799  HoF 367.02 kcal
 C  -1.89228366  -1.01510901   1.07076059
 C  -1.74933315   0.22332706   0.23403904
 C  -0.59301989   0.48597314  -0.51259323
 C   0.56030245  -0.47029790  -0.54675506
 C   1.77099879  -0.22878729   0.10729674
 C   2.03602451   1.04586785   0.84949841
 C   3.32342392   1.15687419   1.56888494
 C   4.27646630   0.18019000   1.50413222
 C   4.02025635  -0.98526418   0.74405835
 C   2.81798352  -1.21342173   0.05741123
 C   2.62197722  -2.42315426  -0.67296797
 C   1.44639023  -2.65051713  -1.33744949
 C   0.42039222  -1.67570868  -1.29266884
 C  -3.13567037  -1.16059687   1.85628323
 C  -4.14332850  -0.23658073   1.80723321
 C  -3.99195110   0.90349014   0.98717411
 C  -2.84418203   1.15515548   0.21502991
 C  -2.75412120   2.33462914  -0.57809262
 C  -1.62596654   2.59452038  -1.31546385
 C  -0.54184262   1.68538660  -1.28527190
 O   0.58527641   1.89984406  -1.97251989
 O  -0.68725954  -1.96467248  -1.98454289
 H  -1.02284867  -1.13280136   1.75225769
 H   2.01684191   1.88442980   0.11504758
 H   3.50127218   2.07285865   2.14135464
 H   5.23029740   0.28795630   2.02507044
 H   4.79692955  -1.75658689   0.69095791
 H   3.42567708  -3.16374842  -0.70584095
 H   1.27509308  -3.55715071  -1.92259589
 H  -3.23196093  -2.05714140   2.47754273
 H  -5.05871545  -0.36971863   2.38799487
 H  -4.80728441   1.63505074   0.95103577
 H  -3.59335525   3.03554634  -0.59376166
 H  -1.55910005   3.50141350  -1.92477065
 H   0.52637855   2.71574401  -2.51584054
 H  -1.29197128  -1.19109834  -2.01261290
 H  -1.81071625  -1.92485214   0.43292952
 H   1.20420778   1.30163866   1.53685402
 38
 Energy -920.7215290179 Gradient 0.00011035  HoF 367.05 kcal
 C  -1.90537600  -1.02286113   1.05998145
 C  -1.75426178   0.22125233   0.23314170
 C  -0.59156473   0.48805341  -0.50300538
 C   0.56025003  -0.47011849  -0.53680083
 C   1.77679195  -0.22615230   0.10641998
 C   2.05089962   1.05357347   0.83626807
 C   3.34680391   1.17040923   1.53875809
 C   4.29849080   0.19241817   1.47197148
 C   4.03144736  -0.98043973   0.72758354
 C   2.82120219  -1.21340232   0.05637700
 C   2.61626123  -2.42999864  -0.65981587
 C   1.43532047  -2.66009889  -1.31373859
 C   0.41345284  -1.68102951  -1.27249757
 C  -3.15628994  -1.17443509   1.83197799
 C  -4.16423545  -0.25083127   1.77911810
 C  -4.00434727   0.89567517   0.97001232
 C  -2.84871518   1.15344161   0.21146076
 C  -2.75155580   2.33903911  -0.57144506
 C  -1.61749813   2.60335211  -1.29796317
 C  -0.53488267   1.69264514  -1.26727627
 O   0.59626844   1.91140272  -1.94713556
 O  -0.69823463  -1.97192278  -1.95783358
 H  -1.04227746  -1.14543614   1.74865518
 H   2.02141266   1.88654543   0.09593688
 H   3.53183797   2.09142413   2.10079722
 H   5.25863188   0.30437455   1.98027244
 H   4.80595076  -1.75390327   0.67397340
 H   3.41767779  -3.17310519  -0.69150276
 H   1.25735646  -3.57143637  -1.88950299
 H  -3.25822242  -2.07548273   2.44579475
 H  -5.08563163  -0.38888827   2.34911684
 H  -4.81919449   1.62764521   0.93132578
 H  -3.59012173   3.04070973  -0.58838788
 H  -1.54512027   3.51468895  -1.89997240
 H   0.53944431   2.73000938  -2.48660382
 H  -1.29695622  -1.19411546  -1.99579544
 H  -1.81821662  -1.92825333   0.41667689
 H   1.22776977   1.31364452   1.53260666
 38
 Energy -920.7214622714 Gradient 0.00015644  HoF 367.09 kcal
 C  -1.91554865  -1.03066787   1.04887616
 C  -1.75849798   0.21905089   0.23157335
 C  -0.59014903   0.49096306  -0.49479329
 C   0.56053433  -0.46863932  -0.52870664
 C   1.78274458  -0.22249145   0.10402043
 C   2.06654012   1.06253237   0.82045758
 C   3.36980616   1.18387665   1.50791377
 C   4.31915100   0.20347531   1.44106463
 C   4.04110824  -0.97680262   0.71304494
 C   2.82367304  -1.21345413   0.05593309
 C   2.60939545  -2.43740465  -0.64465641
 C   1.42360832  -2.66970338  -1.28886855
 C   0.40662872  -1.68556366  -1.25306842
 C  -3.17412376  -1.19085585   1.80614272
 C  -4.18326439  -0.26864693   1.75041930
 C  -4.01595324   0.88556541   0.95417240
 C  -2.85311844   1.15114195   0.20915197
 C  -2.74966442   2.34389619  -0.56172184
 C  -1.61018337   2.61354798  -1.27778999
 C  -0.52901684   1.70139630  -1.24932910
 O   0.60488974   1.92522713  -1.92355458
 O  -0.70870314  -1.97850605  -1.93234118
 H  -1.05972898  -1.15460604   1.74650185
 H   2.03001227   1.88908788   0.07331298
 H   3.56222968   2.11004304   2.05892577
 H   5.28488834   0.31875938   1.93788173
 H   4.81251673  -1.75345704   0.66077552
 H   3.40779697  -3.18386183  -0.67333403
 H   1.23867339  -3.58613327  -1.85427722
 H  -3.28064466  -2.09708737   2.41149508
 H  -5.11047235  -0.41315363   2.30928550
 H  -4.83070357   1.61757921   0.91441801
 H  -3.58587615   3.04826808  -0.58028683
 H  -1.53303996   3.53019287  -1.87110883
 H   0.54935030   2.74761871  -2.45738797
 H  -1.30142989  -1.19669661  -1.98125331
 H  -1.81857568  -1.93209246   0.40145444
 H   1.25104409   1.32957611   1.52323133
 38
 Energy -920.7213588235 Gradient 0.00021495  HoF 367.15 kcal
 C  -1.92490594  -1.04011543   1.03391854
 C  -1.76162480   0.21676547   0.22899168
 C  -0.58833903   0.49511257  -0.48807707
 C   0.56147932  -0.46570206  -0.52253977
 C   1.78880734  -0.21845139   0.10105050
 C   2.08315791   1.07201156   0.80303370
 C   3.39338558   1.19704898   1.47587831
 C   4.33902447   0.21275621   1.41142992
 C   4.04881356  -0.97561495   0.70207295
 C   2.82468579  -1.21488584   0.05805561
 C   2.60013012  -2.44683762  -0.62481719
 C   1.41032589  -2.68012039  -1.26118347
 C   0.40006895  -1.68910294  -1.23442730
 C  -3.18954718  -1.20856602   1.77879105
 C  -4.19968977  -0.28740384   1.72221705
 C  -4.02559856   0.87484815   0.93964816
 C  -2.85622559   1.14862456   0.20754966
 C  -2.74798104   2.34940247  -0.54995100
 C  -1.60439376   2.62565857  -1.25661271
 C  -0.52437255   1.71193500  -1.23215507
 O   0.61144887   1.94127413  -1.90195132
 O  -0.71831668  -1.98294914  -1.90921107
 H  -1.07427213  -1.17088999   1.73661067
 H   2.04020958   1.89174417   0.04881138
 H   3.59398457   2.12881653   2.01439232
 H   5.31005014   0.33065692   1.89718880
 H   4.81581462  -1.75685180   0.65362544
 H   3.39422687  -3.19805867  -0.64765763
 H   1.21786518  -3.60201045  -1.81505201
 H  -3.30009407  -2.12050041   2.37480232
 H  -5.13196734  -0.43842254   2.27081500
 H  -4.84023992   1.60699303   0.90011576
 H  -3.58563305   3.05217284  -0.56444690
 H  -1.52331009   3.54796644  -1.84055445
 H   0.55661437   2.76743768  -2.42999323
 H  -1.30262932  -1.19588689  -1.97262495
 H  -1.82355300  -1.93540126   0.37862546
 H   1.27541071   1.34704904   1.51181807
 38
 Energy -920.7212107022 Gradient 0.00028182  HoF 367.25 kcal
 C  -1.93343360  -1.04869199   1.01863208
 C  -1.76442513   0.21531354   0.22614428
 C  -0.58644619   0.49965585  -0.48212725
 C   0.56214592  -0.46285861  -0.51638801
 C   1.79437897  -0.21492754   0.09864915
 C   2.10052194   1.08193916   0.78327877
 C   3.41746635   1.21037145   1.44157863
 C   4.35807604   0.22078352   1.38265081
 C   4.05464219  -0.97659917   0.69486456
 C   2.82419691  -1.21791898   0.06334204
 C   2.58886646  -2.45823239  -0.60028776
 C   1.39617035  -2.69123701  -1.23123060
 C   0.39382803  -1.69221823  -1.21640070
 C  -3.20388731  -1.22565955   1.75100245
 C  -4.21523460  -0.30571728   1.69381036
 C  -4.03470033   0.86481312   0.92551875
 C  -2.85908320   1.14687778   0.20635228
 C  -2.74590571   2.35566625  -0.53746401
 C  -1.59844547   2.63791261  -1.23526057
 C  -0.51984162   1.72247548  -1.21597323
 O   0.61712121   1.95679532  -1.88280278
 O  -0.72595020  -1.98570299  -1.88998222
 H  -1.08780867  -1.18629301   1.72604110
 H   2.05255596   1.89284480   0.01996257
 H   3.62720125   2.14868623   1.96505608
 H   5.33418135   0.34097678   1.85754280
 H   4.81617349  -1.76354388   0.65281131
 H   3.37762643  -3.21525205  -0.61473125
 H   1.19617640  -3.61852841  -1.77331736
 H  -3.31820478  -2.14333856   2.33741874
 H  -5.15241453  -0.46349834   2.23206303
 H  -4.84920141   1.59715278   0.88664613
 H  -3.58301767   3.05912702  -0.54931048
 H  -1.51362017   3.56586365  -1.80966959
 H   0.56263314   2.78694186  -2.40462228
 H  -1.30166051  -1.19359772  -1.96816144
 H  -1.82769715  -1.93765758   0.35524403
 H   1.30056270   1.36822412   1.49666245
 38
 Energy -920.7210171075 Gradient 0.00035965  HoF 367.37 kcal
 C  -1.94002597  -1.05719979   1.00257127
 C  -1.76650769   0.21394707   0.22265202
 C  -0.58452474   0.50481930  -0.47767807
 C   0.56323183  -0.45898845  -0.51183042
 C   1.79985107  -0.21105341   0.09585855
 C   2.11863159   1.09245015   0.76164535
 C   3.44211160   1.22355180   1.40560527
 C   4.37636547   0.22735792   1.35493429
 C   4.05864207  -0.97946996   0.69108326
 C   2.82234756  -1.22183774   0.07107100
 C   2.57561804  -2.47072444  -0.57173280
 C   1.38101596  -2.70244924  -1.19942460
 C   0.38790208  -1.69444013  -1.19950465
 C  -3.21545628  -1.24330436   1.72337716
 C  -4.22836645  -0.32496510   1.66663851
 C  -4.04257072   0.85395927   0.91295811
 C  -2.86157866   1.14487600   0.20583999
 C  -2.74462746   2.36178191  -0.52383297
 C  -1.59410690   2.65042814  -1.21379953
 C  -0.51653724   1.73367951  -1.20109920
 O   0.62062323   1.97359506  -1.86623175
 O  -0.73218072  -1.98663087  -1.87390646
 H  -1.09892108  -1.20082177   1.71416985
 H   2.06583230   1.89420849  -0.01083841
 H   3.66181058   2.16882255   1.91224466
 H   5.35729631   0.34917983   1.81932054
 H   4.81354075  -1.77318972   0.65791210
 H   3.35796459  -3.23449810  -0.57516161
 H   1.17333696  -3.63520746  -1.72907972
 H  -3.33234966  -2.16689953   2.29996111
 H  -5.16983094  -0.48985552   2.19515628
 H  -4.85723864   1.58619817   0.87574069
 H  -3.58138295   3.06570000  -0.53195510
 H  -1.50646234   3.58412439  -1.77841205
 H   0.56543408   2.80766491  -2.38169226
 H  -1.29948979  -1.18997212  -1.96596159
 H  -1.82969020  -1.93992654   0.33168015
 H   1.32686975   1.39083892   1.47944632
 38
 Energy -920.7207609725 Gradient 0.00044685  HoF 367.53 kcal
 C  -1.94495298  -1.06580863   0.98567658
 C  -1.76793143   0.21277090   0.21881792
 C  -0.58268795   0.51060895  -0.47446463
 C   0.56453370  -0.45419468  -0.50843957
 C   1.80516730  -0.20688557   0.09281992
 C   2.13725060   1.10307983   0.73887106
 C   3.46699764   1.23603531   1.36875525
 C   4.39377883   0.23228622   1.32866427
 C   4.06090234  -0.98401983   0.69067990
 C   2.81928231  -1.22640171   0.08099178
 C   2.56058783  -2.48392096  -0.53965659
 C   1.36503930  -2.71340153  -1.16625080
 C   0.38250885  -1.69549488  -1.18392753
 C  -3.22436293  -1.26126229   1.69624360
 C  -4.23920928  -0.34492415   1.64076213
 C  -4.04938053   0.84238479   0.90175251
 C  -2.86378154   1.14260216   0.20592950
 C  -2.74410876   2.36765274  -0.50937709
 C  -1.59125259   2.66313816  -1.19239410
 C  -0.51439396   1.74544087  -1.18744950
 O   0.62225885   1.99118977  -1.85200208
 O  -0.73664398  -1.98539171  -1.86166978
 H  -1.10711665  -1.21736051   1.69937241
 H   2.08003038   1.89519138  -0.04307516
 H   3.69732752   2.18837769   1.85711542
 H   5.37925322   0.35501260   1.78309178
 H   4.80808583  -1.78539819   0.66871868
 H   3.33545740  -3.25519507  -0.52959116
 H   1.14945814  -3.65157015  -1.68305902
 H  -3.34308082  -2.19068507   2.26300850
 H  -5.18436667  -0.51720294   2.16025263
 H  -4.86456643   1.57416157   0.86691959
 H  -3.58076902   3.07171030  -0.51291131
 H  -1.50159838   3.60260053  -1.74703946
 H   0.56547639   2.82887208  -2.36143061
 H  -1.29425196  -1.18384546  -1.96954503
 H  -1.83222392  -1.94134320   0.30553334
 H   1.35386052   1.41480862   1.46051884
 38
 Energy -920.7204382385 Gradient 0.00053693  HoF 367.73 kcal
 C  -1.94837654  -1.07406028   0.96894715
 C  -1.76874133   0.21168021   0.21483132
 C  -0.58074203   0.51686814  -0.47207393
 C   0.56618693  -0.44869344  -0.50628787
 C   1.81047319  -0.20260354   0.08949527
 C   2.15648062   1.11387079   0.71450583
 C   3.49225358   1.24779603   1.33082144
 C   4.41036583   0.23552977   1.30388478
 C   4.06159296  -0.99014388   0.69349974
 C   2.81517944  -1.23157572   0.09290589
 C   2.54407906  -2.49739741  -0.50489462
 C   1.34856372  -2.72372067  -1.13258938
 C   0.37765578  -1.69553172  -1.16988822
 C  -3.23112925  -1.27902040   1.67012723
 C  -4.24824074  -0.36501861   1.61643973
 C  -4.05541064   0.83025063   0.89160794
 C  -2.86584014   1.13985503   0.20635359
 C  -2.74453616   2.37283150  -0.49477027
 C  -1.58984314   2.67559322  -1.17127545
 C  -0.51319540   1.75757905  -1.17466416
 O   0.62215574   2.00964624  -1.83969720
 O  -0.73961888  -1.98264956  -1.85264868
 H  -1.11348085  -1.23277733   1.68449125
 H   2.09520071   1.89576425  -0.07716005
 H   3.73395545   2.20724089   1.79940207
 H   5.40006006   0.35843257   1.74896438
 H   4.80007100  -1.79979523   0.68494361
 H   3.31059112  -3.27663448  -0.47948662
 H   1.12511291  -3.66698274  -1.63664799
 H  -3.35100503  -2.21404709   2.22733006
 H  -5.19655897  -0.54472343   2.12756027
 H  -4.87140760   1.56123873   0.85937004
 H  -3.58150332   3.07651428  -0.49346352
 H  -1.49899807   3.62069039  -1.71609262
 H   0.56310878   2.85108037  -2.34264690
 H  -1.28717266  -1.17651110  -1.97657368
 H  -1.83297657  -1.94261935   0.28040096
 H   1.38162172   1.43960407   1.43941153
 38
 Energy -920.720056685 Gradient 0.00063309  HoF 367.97 kcal
 C  -1.95080638  -1.08208835   0.95206475
 C  -1.76927476   0.21068066   0.21059625
 C  -0.57884521   0.52345235  -0.47030160
 C   0.56801775  -0.44258447  -0.50471164
 C   1.81571016  -0.19826967   0.08622684
 C   2.17655807   1.12450828   0.68893381
 C   3.51798832   1.25834889   1.29235400
 C   4.42636195   0.23693212   1.28057712
 C   4.06106837  -0.99748084   0.69877377
 C   2.81023053  -1.23702246   0.10630837
 C   2.52636337  -2.51063907  -0.46829183
 C   1.33160456  -2.73327866  -1.09859264
 C   0.37313073  -1.69472633  -1.15676965
 C  -3.23596720  -1.29632839   1.64535329
 C  -4.25563665  -0.38502414   1.59366383
 C  -4.06091640   0.81766999   0.88213320
 C  -2.86800051   1.13671783   0.20669320
 C  -2.74592735   2.37729058  -0.48059134
 C  -1.58974489   2.68759747  -1.15090418
 C  -0.51279352   1.76989060  -1.16262678
 O   0.62087250   2.02879518  -1.82846311
 O  -0.74121666  -1.97828835  -1.84642267
 H  -1.11770441  -1.24876500   1.66775324
 H   2.11241419   1.89536433  -0.11311969
 H   3.77167540   2.22470579   1.73997526
 H   5.41998499   0.35912887   1.71700501
 H   4.79007032  -1.81570101   0.70509126
 H   3.28383586  -3.29792290  -0.42620564
 H   1.10031278  -3.68129655  -1.59002010
 H  -3.35602242  -2.23661778   2.19358989
 H  -5.20655669  -0.57205211   2.09725491
 H  -4.87807688   1.54746487   0.85256691
 H  -3.58353400   3.08017199  -0.47438428
 H  -1.49830404   3.63811047  -1.68613782
 H   0.55926314   2.87438067  -2.32409640
 H  -1.27872810  -1.16781121  -1.98530784
 H  -1.83443149  -1.94347372   0.25437383
 H   1.41022008   1.46632301   1.41590827
 38
 Energy -920.7195868716 Gradient 0.00073467  HoF 368.27 kcal
 C  -1.95211962  -1.08980071   0.93521856
 C  -1.76953408   0.20979554   0.20613157
 C  -0.57714204   0.53032682  -0.46932085
 C   0.56981374  -0.43616743  -0.50341537
 C   1.82084315  -0.19383006   0.08293191
 C   2.19710123   1.13490409   0.66243534
 C   3.54397946   1.26771139   1.25332278
 C   4.44169940   0.23674695   1.25864765
 C   4.05944956  -1.00561532   0.70606264
 C   2.80462757  -1.24246460   0.12066381
 C   2.50787227  -2.52331907  -0.43058994
 C   1.31443252  -2.74186602  -1.06468063
 C   0.36896250  -1.69317449  -1.14444416
 C  -3.23896743  -1.31325358   1.62172970
 C  -4.26168071  -0.40520820   1.57196819
 C  -4.06603826   0.80451408   0.87312149
 C  -2.87026726   1.13317817   0.20697005
 C  -2.74812668   2.38113781  -0.46664697
 C  -1.59075253   2.69930784  -1.13102075
 C  -0.51311804   1.78241967  -1.15134620
 O   0.61886944   2.04859823  -1.81778993
 O  -0.74188130  -1.97295669  -1.84191178
 H  -1.11983832  -1.26487659   1.64966085
 H   2.13019055   1.89423626  -0.15012518
 H   3.81012747   2.24056136   1.67912125
 H   5.43895167   0.35755786   1.68705576
 H   4.77833155  -1.83245351   0.72847081
 H   3.25577243  -3.31859475  -0.37094074
 H   1.07523479  -3.69425605  -1.54374881
 H  -3.35840660  -2.25847454   2.16157295
 H  -5.21479172  -0.59961604   2.06856043
 H  -4.88471916   1.53270469   0.84625539
 H  -3.58662936   3.08286813  -0.45540338
 H  -1.49921767   3.65520179  -1.65658503
 H   0.55409269   2.89766100  -2.30706174
 H  -1.26858069  -1.15822424  -1.99633570
 H  -1.83633853  -1.94358739   0.22816659
 H   1.43979090   1.49321413   1.39117525
 38
 Energy -920.7190531093 Gradient 0.00084072  HoF 368.60 kcal
 C  -1.95244341  -1.09717631   0.91876801
 C  -1.76953548   0.20891388   0.20154746
 C  -0.57543706   0.53750319  -0.46874516
 C   0.57184073  -0.42918275  -0.50295132
 C   1.82610060  -0.18925795   0.07917782
 C   2.21829048   1.14495356   0.63484399
 C   3.57018530   1.27573068   1.21418011
 C   4.45640294   0.23501852   1.23818493
 C   4.05688145  -1.01440529   0.71517747
 C   2.79855416  -1.24776015   0.13563340
 C   2.48868041  -2.53523227  -0.39229766
 C   1.29711097  -2.74943341  -1.03115368
 C   0.36508711  -1.69092649  -1.13303730
 C  -3.24045818  -1.32982939   1.59935279
 C  -4.26662342  -0.42556813   1.55124152
 C  -4.07090930   0.79070372   0.86427855
 C  -2.87262671   1.12920434   0.20721360
 C  -2.75108130   2.38436739  -0.45282391
 C  -1.59273598   2.71080282  -1.11126909
 C  -0.51404737   1.79522015  -1.14042168
 O   0.61586089   2.06918202  -1.80774835
 O  -0.74178829  -1.96718439  -1.83873596
 H  -1.12041604  -1.28001449   1.63131449
 H   2.14946110   1.89218146  -0.18855162
 H   3.84926885   2.25457282   1.61742090
 H   5.45692448   0.35363018   1.65956527
 H   4.76501168  -1.84982022   0.75487316
 H   3.22652290  -3.33825436  -0.31427034
 H   1.04988424  -3.70588664  -1.49794219
 H  -3.35853543  -2.27957992   2.13148555
 H  -5.22160309  -0.62738814   2.04121304
 H  -4.89148142   1.51684114   0.83983581
 H  -3.59077096   3.08456539  -0.43649321
 H  -1.50156972   3.67201491  -1.62713126
 H   0.54743242   2.92161244  -2.29061676
 H  -1.25823772  -1.14881770  -2.00806463
 H  -1.83749344  -1.94375909   0.20247716
 H   1.46963438   1.52114310   1.36401162
 38
 Energy -920.7184193865 Gradient 0.00094989  HoF 369.00 kcal
 C  -1.95208080  -1.10415753   0.90275996
 C  -1.76932011   0.20809371   0.19688759
 C  -0.57376944   0.54478231  -0.46857284
 C   0.57404009  -0.42187400  -0.50306109
 C   1.83159406  -0.18442114   0.07470101
 C   2.24029986   1.15473403   0.60589093
 C   3.59672378   1.28229856   1.17492151
 C   4.47045153   0.23166365   1.21954755
 C   4.05339137  -1.02372389   0.72604446
 C   2.79213617  -1.25276013   0.15087061
 C   2.46894813  -2.54617423  -0.35370037
 C   1.27964282  -2.75616228  -0.99806134
 C   0.36141943  -1.68829511  -1.12218992
 C  -3.24077153  -1.34584542   1.57818804
 C  -4.27074642  -0.44583842   1.53127026
 C  -4.07556673   0.77652851   0.85548297
 C  -2.87512313   1.12487707   0.20723188
 C  -2.75470205   2.38694949  -0.43944960
 C  -1.59544008   2.72194751  -1.09173135
 C  -0.51537538   1.80812728  -1.12973930
 O   0.61206499   2.09037403  -1.79819794
 O  -0.74123578  -1.96100284  -1.83634887
 H  -1.11954274  -1.29539048   1.61224374
 H   2.17089940   1.88980871  -0.22813816
 H   3.88904724   2.26643490   1.55522592
 H   5.47376800   0.34725820   1.63501113
 H   4.75014273  -1.86758580   0.78433450
 H   3.19631130  -3.35663398  -0.25674292
 H   1.02460892  -3.71639881  -1.45272254
 H  -3.35694079  -2.29976362   2.10324550
 H  -5.22730804  -0.65507080   2.01497184
 H  -4.89825586   1.50033787   0.83324187
 H  -3.59586346   3.08523251  -0.41830984
 H  -1.50496916   3.68837768  -1.59791561
 H   0.54015848   2.94708198  -2.27292346
 H  -1.24759026  -1.13932818  -2.01941398
 H  -1.83937343  -1.94325827   0.17739126
 H   1.50046110   1.54918868   1.33458317
 38
 Energy -920.7177097978 Gradient 0.00106594  HoF 369.44 kcal
 C  -1.95114769  -1.11079328   0.88735442
 C  -1.76892780   0.20720144   0.19223874
 C  -0.57213653   0.55215526  -0.46865588
 C   0.57640863  -0.41421634  -0.50383677
 C   1.83734603  -0.17939158   0.06943496
 C   2.26325599   1.16417207   0.57517811
 C   3.62354559   1.28750242   1.13549858
 C   4.48377090   0.22690177   1.20282013
 C   4.04897869  -1.03335733   0.73862899
 C   2.78542334  -1.25736820   0.16626080
 C   2.44891123  -2.55608093  -0.31520104
 C   1.26226655  -2.76182588  -0.96563058
 C   0.35796659  -1.68519840  -1.11195618
 C  -3.24020475  -1.36138927   1.55811322
 C  -4.27413033  -0.46585094   1.51221924
 C  -4.08011271   0.76204334   0.84660920
 C  -2.87768047   1.12009306   0.20688617
 C  -2.75898275   2.38887915  -0.42675100
 C  -1.59885011   2.73277196  -1.07253928
 C  -0.51707257   1.82114507  -1.11905381
 O   0.60781453   2.11203928  -1.78849078
 O  -0.74058698  -1.95488355  -1.83412081
 H  -1.11795384  -1.30994641   1.59361053
 H   2.19435130   1.88606588  -0.27012431
 H   3.92951891   2.27632366   1.49222894
 H   5.48933403   0.33869753   1.61390542
 H   4.73355359  -1.88553896   0.81646835
 H   3.16555339  -3.37349427  -0.19893466
 H   0.99935398  -3.72551351  -1.40835870
 H  -3.35405188  -2.31912939   2.07667174
 H  -5.23202855  -0.68230504   1.99003346
 H  -4.90516832   1.48319059   0.82603287
 H  -3.60200505   3.08475053  -0.40112884
 H  -1.50933448   3.70419773  -1.56926041
 H   0.53244614   2.97345776  -2.25408220
 H  -1.23625694  -1.13003716  -2.03186589
 H  -1.84056493  -1.94287965   0.15298307
 H   1.53171997   1.57866206   1.30165673
 38
 Energy -920.7169300427 Gradient 0.00118565  HoF 369.93 kcal
 C  -1.94956858  -1.11698353   0.87272565
 C  -1.76846685   0.20639564   0.18759790
 C  -0.57067612   0.55967126  -0.46898677
 C   0.57881117  -0.40636886  -0.50513295
 C   1.84334269  -0.17430234   0.06327747
 C   2.28719331   1.17321227   0.54221959
 C   3.65045762   1.29143655   1.09601664
 C   4.49613088   0.22100069   1.18844900
 C   4.04371092  -1.04296451   0.75282272
 C   2.77866336  -1.26154389   0.18134885
 C   2.42891919  -2.56489673  -0.27731853
 C   1.24514409  -2.76657840  -0.93403742
 C   0.35465645  -1.68186300  -1.10219494
 C  -3.23865272  -1.37631241   1.53946450
 C  -4.27698848  -0.48579890   1.49378049
 C  -4.08476217   0.74704955   0.83732532
 C  -2.88055045   1.11496477   0.20621479
 C  -2.76398524   2.39016812  -0.41459885
 C  -1.60301880   2.74334873  -1.05359932
 C  -0.51920398   1.83439552  -1.10846523
 O   0.60352032   2.13433753  -1.77790957
 O  -0.73976649  -1.94929021  -1.83193190
 H  -1.11524196  -1.32334892   1.57526173
 H   2.22180144   1.88014656  -0.31575075
 H   3.97035463   2.28427695   1.42857341
 H   5.50324890   0.32834919   1.59684096
 H   4.71560277  -1.90306903   0.85136921
 H   3.13461749  -3.38878189  -0.14160160
 H   0.97437205  -3.73343776  -1.36500167
 H  -3.34956540  -2.33734984   2.05253705
 H  -5.23608108  -0.70943452   1.96584286
 H  -4.91253581   1.46509942   0.81782895
 H  -3.60908844   3.08332287  -0.38474314
 H  -1.51492294   3.71982499  -1.54058372
 H   0.52466656   2.99957455  -2.23574888
 H  -1.22561028  -1.12213254  -2.04380535
 H  -1.84171329  -1.94197334   0.13009657
 H   1.56358602   1.61002105   1.26356067
 38
 Energy -920.7160262756 Gradient 0.00131703  HoF 370.50 kcal
 C  -1.94771335  -1.12265389   0.85892921
 C  -1.76802452   0.20553975   0.18287866
 C  -0.56925730   0.56703049  -0.46954789
 C   0.58122395  -0.39861059  -0.50699741
 C   1.84974723  -0.16918265   0.05575868
 C   2.31213981   1.18169920   0.50659626
 C   3.67737407   1.29408332   1.05638324
 C   4.50732691   0.21412429   1.17674989
 C   4.03757013  -1.05241107   0.76867135
 C   2.77204421  -1.26520392   0.19578606
 C   2.40936755  -2.57254727  -0.24061908
 C   1.22856266  -2.77051863  -0.90352542
 C   0.35135440  -1.67864537  -1.09261275
 C  -3.23639252  -1.39027002   1.52245759
 C  -4.27950726  -0.50550485   1.47581144
 C  -4.08956526   0.73179566   0.82756660
 C  -2.88366352   1.10949829   0.20505100
 C  -2.76949337   2.39096186  -0.40298394
 C  -1.60751000   2.75357002  -1.03446092
 C  -0.52140569   1.84767554  -1.09749991
 O   0.59897821   2.15765119  -1.76646362
 O  -0.73911930  -1.94456554  -1.82933021
 H  -1.11173938  -1.33598792   1.55703636
 H   2.25224124   1.87235602  -0.36476209
 H   4.01136493   2.29023787   1.36425964
 H   5.51510854   0.31647756   1.58481680
 H   4.69620164  -1.91994146   0.88906618
 H   3.10416574  -3.40226611  -0.08562368
 H   0.95012857  -3.74026005  -1.32299805
 H  -3.34375945  -2.35395393   2.03128018
 H  -5.23957572  -0.73622240   1.94244439
 H  -4.92027239   1.44644414   0.80849287
 H  -3.61687493   3.08112630  -0.36930995
 H  -1.52063141   3.73508431  -1.51150760
 H   0.51602149   3.02676537  -2.21592765
 H  -1.21558905  -1.11548384  -2.05478557
 H  -1.84316765  -1.94132863   0.10804863
 H   1.59570244   1.64312536   1.22022766
 38
 Energy -920.715041002 Gradient 0.00145921  HoF 371.12 kcal
 C  -1.94572960  -1.12795094   0.84610499
 C  -1.76763621   0.20455489   0.17817660
 C  -0.56793197   0.57414184  -0.47032025
 C   0.58371240  -0.39093134  -0.50960347
 C   1.85655819  -0.16408235   0.04676851
 C   2.33824724   1.18959925   0.46790155
 C   3.70420510   1.29545268   1.01687326
 C   4.51716844   0.20645589   1.16809000
 C   4.03051939  -1.06159717   0.78614981
 C   2.76559952  -1.26824200   0.20937098
 C   2.39047444  -2.57901280  -0.20547486
 C   1.21283026  -2.77369059  -0.87468464
 C   0.34819420  -1.67556990  -1.08353913
 C  -3.23374353  -1.40329026   1.50707868
 C  -4.28187157  -0.52452072   1.45851731
 C  -4.09452303   0.71652778   0.81723421
 C  -2.88700016   1.10366553   0.20328777
 C  -2.77542542   2.39114363  -0.39210397
 C  -1.61218348   2.76354605  -1.01509291
 C  -0.52360485   1.86092787  -1.08603956
 O   0.59452457   2.18181443  -1.75382215
 O  -0.73913489  -1.94094546  -1.82560517
 H  -1.10747639  -1.34815297   1.53897851
 H   2.28702192   1.86146332  -0.41841353
 H   4.05250256   2.29410564   1.29973686
 H   5.52457813   0.30344028   1.57832587
 H   4.67529145  -1.93603976   0.92945821
 H   3.07443613  -3.41389599  -0.03133396
 H   0.92696797  -3.74604808  -1.28301847
 H  -3.33738246  -2.36911689   2.01261107
 H  -5.24280031  -0.76205093   1.91989618
 H  -4.92832319   1.42755753   0.79783929
 H  -3.62533653   3.07800177  -0.35515518
 H  -1.52641670   3.75008833  -1.48195064
 H   0.50732840   3.05591703  -2.19286162
 H  -1.20694197  -1.11066864  -2.06429143
 H  -1.84544576  -1.94023148   0.08780867
 H   1.62842009   1.67739308   1.17029116
 38
 Energy -920.7139489551 Gradient 0.00161804  HoF 371.80 kcal
 C  -1.94362335  -1.13268899   0.83461538
 C  -1.76728924   0.20340494   0.17317803
 C  -0.56667267   0.58095457  -0.47128604
 C   0.58621634  -0.38355493  -0.51305309
 C   1.86373994  -0.15912966   0.03609249
 C   2.36546510   1.19658261   0.42601389
 C   3.73068597   1.29568648   0.97777642
 C   4.52544448   0.19848075   1.16258599
 C   4.02252622  -1.07006162   0.80500722
 C   2.75942375  -1.27077526   0.22189063
 C   2.37246960  -2.58444821  -0.17215983
 C   1.19808940  -2.77624954  -0.84757852
 C   0.34517244  -1.67281569  -1.07511368
 C  -3.23103751  -1.41527153   1.49311740
 C  -4.28424227  -0.54272321   1.44201666
 C  -4.09961604   0.70136819   0.80638621
 C  -2.89058858   1.09750436   0.20084844
 C  -2.78179570   2.39073570  -0.38214810
 C  -1.61703312   2.77315580  -0.99561996
 C  -0.52571369   1.87425811  -1.07394077
 O   0.59057027   2.20679425  -1.73904683
 O  -0.73977520  -1.93868614  -1.82091965
 H  -1.10356243  -1.35801580   1.52325118
 H   2.32654727   1.84691548  -0.47668125
 H   4.09330393   2.29606416   1.23550969
 H   5.53136473   0.28984592   1.57775993
 H   4.65300565  -1.95066525   0.97210069
 H   3.04582104  -3.42373798   0.02100864
 H   0.90507359  -3.75101164  -1.24496878
 H  -3.33074940  -2.38273229   1.99631254
 H  -5.24587987  -0.78670776   1.89849914
 H  -4.93639764   1.40884911   0.78591615
 H  -3.63444069   3.07404005  -0.34255554
 H  -1.53255686   3.76478168  -1.45178665
 H   0.49939031   3.08554587  -2.16780956
 H  -1.20056453  -1.10782591  -2.07129004
 H  -1.84678024  -1.94031662   0.06995143
 H   1.66097836   1.71395416   1.11276906
 38
 Energy -920.712720992 Gradient 0.00178803  HoF 372.57 kcal
 C  -1.94178392  -1.13704314   0.82396697
 C  -1.76720701   0.20200850   0.16799020
 C  -0.56558785   0.58728533  -0.47249611
 C   0.58862181  -0.37660255  -0.51720466
 C   1.87124158  -0.15443234   0.02369536
 C   2.39350604   1.20251343   0.38105549
 C   3.75647162   1.29493395   0.93921751
 C   4.53187518   0.19069920   1.16033024
 C   4.01368112  -1.07751840   0.82499753
 C   2.75369496  -1.27274930   0.23298034
 C   2.35562205  -2.58885560  -0.14096863
 C   1.18450306  -2.77842881  -0.82233525
 C   0.34221473  -1.67058065  -1.06705984
 C  -3.22832082  -1.42623456   1.48078211
 C  -4.28645243  -0.55991167   1.42641713
 C  -4.10477497   0.68655605   0.79517518
 C  -2.89440792   1.09120188   0.19765931
 C  -2.78852023   2.38986602  -0.37331340
 C  -1.62190003   2.78232068  -0.97622730
 C  -0.52758433   1.88741186  -1.06104857
 O   0.58746605   2.23263841  -1.72164494
 O  -0.74110778  -1.93795530  -1.81523336
 H  -1.09988649  -1.36632005   1.50883001
 H   2.37090060   1.82818998  -0.53930884
 H   4.13333402   2.29623011   1.17177978
 H   5.53506600   0.27665392   1.58316101
 H   4.62954500  -1.96346966   1.01661370
 H   3.01870908  -3.43183250   0.07066641
 H   0.88468134  -3.75538639  -1.20916190
 H  -3.32385342  -2.39473526   1.98277546
 H  -5.24863815  -0.80977427   1.87851719
 H  -4.94461341   1.39033962   0.77320064
 H  -3.64405066   3.06940773  -0.33179446
 H  -1.53829414   3.77892025  -1.42163920
 H   0.49212764   3.11605568  -2.13965754
 H  -1.19539223  -1.10707460  -2.07703993
 H  -1.84756768  -1.94042179   0.05484034
 H   1.69394687   1.75113314   1.04762962
 38
 Energy -920.7113743446 Gradient 0.00197205  HoF 373.42 kcal
 C  -1.94015892  -1.14104268   0.81409463
 C  -1.76724157   0.20059515   0.16279266
 C  -0.56463169   0.59314358  -0.47387710
 C   0.59085063  -0.37033523  -0.52201086
 C   1.87886214  -0.15024179   0.00982963
 C   2.42218918   1.20702017   0.33310857
 C   3.78121867   1.29350460   0.90147128
 C   4.53619664   0.18362224   1.16117538
 C   4.00392341  -1.08365914   0.84583689
 C   2.74839540  -1.27425493   0.24264307
 C   2.34030239  -2.59243989  -0.11240681
 C   1.17231514  -2.78037472  -0.79921756
 C   0.33928436  -1.66903875  -1.05949268
 C  -3.22553387  -1.43602650   1.46999560
 C  -4.28856798  -0.57590390   1.41182836
 C  -4.10989275   0.67228722   0.78382062
 C  -2.89833774   1.08491108   0.19397071
 C  -2.79545005   2.38856002  -0.36558311
 C  -1.62677266   2.79094556  -0.95716765
 C  -0.52917421   1.90041200  -1.04750012
 O   0.58550697   2.25922664  -1.70115722
 O  -0.74333711  -1.93893853  -1.80831345
 H  -1.09575103  -1.37519076   1.49373279
 H   2.42007765   1.80411520  -0.60618658
 H   4.17198940   2.29495140   1.10908619
 H   5.53534430   0.26454302   1.59444979
 H   4.60519771  -1.97390239   1.06222202
 H   2.99387072  -3.43821500   0.11684071
 H   0.86623372  -3.75932736  -1.17596097
 H  -3.31692356  -2.40514044   1.97156791
 H  -5.25115946  -0.83121743   1.85999672
 H  -4.95276548   1.37239140   0.75985570
 H  -3.65399894   3.06419186  -0.32288415
 H  -1.54399984   3.79238330  -1.39179940
 H   0.48614735   3.14753964  -2.10762731
 H  -1.19213590  -1.10863418  -2.08152165
 H  -1.85049933  -1.94072230   0.03936983
 H   1.72652217   1.78998364   0.97409392
 38
 Energy -920.7099076688 Gradient 0.00215906  HoF 374.34 kcal
 C  -1.93865997  -1.14456648   0.80501850
 C  -1.76725655   0.19912834   0.15751842
 C  -0.56368196   0.59855335  -0.47540433
 C   0.59286822  -0.36479188  -0.52753540
 C   1.88650357  -0.14671658  -0.00545561
 C   2.45101649   1.20995469   0.28256776
 C   3.80445557   1.29150970   0.86470785
 C   4.53823782   0.17777514   1.16487158
 C   3.99342154  -1.08826630   0.86712221
 C   2.74357476  -1.27537792   0.25083111
 C   2.32664940  -2.59530467  -0.08663058
 C   1.16146343  -2.78226086  -0.77804470
 C   0.33624687  -1.66827929  -1.05219793
 C  -3.22288010  -1.44465017   1.46040320
 C  -4.29062100  -0.59078380   1.39805393
 C  -4.11488015   0.65874476   0.77233523
 C  -2.90213495   1.07865616   0.18987733
 C  -2.80234438   2.38693328  -0.35885237
 C  -1.63154172   2.79904081  -0.93865984
 C  -0.53043531   1.91312855  -1.03335515
 O   0.58476950   2.28651869  -1.67748591
 O  -0.74642598  -1.94178720  -1.80021964
 H  -1.09193026  -1.38263300   1.48014968
 H   2.47335037   1.77401915  -0.67663909
 H   4.20855325   2.29247869   1.04777922
 H   5.53199744   0.25450526   1.61107541
 H   4.58030430  -1.98174350   1.10833803
 H   2.97133268  -3.44320906   0.15922658
 H   0.84951847  -3.76306054  -1.14508755
 H  -3.31003592  -2.41390452   1.96243709
 H  -5.25356220  -0.85112223   1.84250092
 H  -4.96043413   1.35545107   0.74575900
 H  -3.66397432   3.05855201  -0.31556225
 H  -1.54941874   3.80510622  -1.36264488
 H   0.48168380   3.17967711  -2.07199665
 H  -1.19099682  -1.11270978  -2.08376532
 H  -1.85339100  -1.94091491   0.02680755
 H   1.75938604   1.82768478   0.89303828
 38
 Energy -920.70825783 Gradient 0.00235598  HoF 375.38 kcal
 C  -1.93714609  -1.14751513   0.79697452
 C  -1.76723731   0.19775622   0.15229613
 C  -0.56269068   0.60349606  -0.47723003
 C   0.59473285  -0.36006395  -0.53379323
 C   1.89412327  -0.14389769  -0.02221348
 C   2.47961269   1.21102447   0.23028109
 C   3.82595940   1.28903355   0.82872439
 C   4.53783261   0.17354015   1.17105606
 C   3.98223898  -1.09120915   0.88857022
 C   2.73938879  -1.27614305   0.25727900
 C   2.31456907  -2.59767665  -0.06348135
 C   1.15193394  -2.78422832  -0.75894883
 C   0.33316174  -1.66844864  -1.04526514
 C  -3.22016261  -1.45219785   1.45194081
 C  -4.29257050  -0.60457989   1.38460772
 C  -4.11957638   0.64598412   0.76078335
 C  -2.90573225   1.07277682   0.18553993
 C  -2.80903354   2.38525803  -0.35303161
 C  -1.63601827   2.80662683  -0.92070125
 C  -0.53128801   1.92549849  -1.01870747
 O   0.58529645   2.31436907  -1.65067972
 O  -0.75071030  -1.94662795  -1.79040341
 H  -1.08794174  -1.38932526   1.46719665
 H   2.52907571   1.73892417  -0.74826046
 H   4.24305882   2.28875538   0.98785900
 H   5.52486206   0.24718380   1.63245976
 H   4.55498501  -1.98680602   1.15462603
 H   2.95118721  -3.44693077   0.19810204
 H   0.83462688  -3.76677659  -1.11660174
 H  -3.30337060  -2.42137174   1.95478727
 H  -5.25591020  -0.86972099   1.82530366
 H  -4.96779910   1.33930366   0.73145830
 H  -3.67373863   3.05289298  -0.30971692
 H  -1.55424369   3.81708454  -1.33423168
 H   0.47858525   3.21223448  -2.03325041
 H  -1.19178817  -1.11920320  -2.08451920
 H  -1.85642125  -1.94174651   0.01467238
 H   1.79188900   1.86465623   0.80623308
 38
 Energy -920.7064788368 Gradient 0.00256530  HoF 376.49 kcal
 C  -1.93550988  -1.14990863   0.78962027
 C  -1.76693856   0.19662876   0.14727767
 C  -0.56155954   0.60804211  -0.47924798
 C   0.59632898  -0.35622528  -0.54069386
 C   1.90151673  -0.14197085  -0.04006927
 C   2.50764503   1.21021743   0.17667154
 C   3.84564993   1.28642661   0.79348714
 C   4.53477618   0.17118088   1.17931049
 C   3.97022499  -1.09237746   0.91007707
 C   2.73563244  -1.27680379   0.26220002
 C   2.30430868  -2.59971313  -0.04319697
 C   1.14383932  -2.78640178  -0.74189938
 C   0.32995623  -1.66954823  -1.03858595
 C  -3.21739922  -1.45889707   1.44399677
 C  -4.29426352  -0.61742158   1.37137425
 C  -4.12381057   0.63407115   0.74931521
 C  -2.90889390   1.06736774   0.18115781
 C  -2.81533937   2.38363488  -0.34796677
 C  -1.64004906   2.81372533  -0.90339459
 C  -0.53159725   1.93752719  -1.00372806
 O   0.58706561   2.34272693  -1.62106289
 O  -0.75643295  -1.95343993  -1.77872881
 H  -1.08381476  -1.39538103   1.45509790
 H   2.58535715   1.70006775  -0.81984847
 H   4.27518879   2.28434250   0.92903952
 H   5.51373306   0.24298566   1.65787703
 H   4.52934081  -1.98894418   1.20084698
 H   2.93369979  -3.44977215   0.23280144
 H   0.82162704  -3.77057997  -1.09061208
 H  -3.29670947  -2.42763487   1.94823724
 H  -5.25805042  -0.88714274   1.80821431
 H  -4.97453218   1.32416954   0.71719875
 H  -3.68303248   3.04734872  -0.30508414
 H  -1.55836565   3.82833768  -1.30674779
 H   0.47635508   3.24532229  -1.99086669
 H  -1.19533144  -1.12842931  -2.08267429
 H  -1.85942982  -1.94141737   0.00465829
 H   1.82495181   1.89732067   0.71579572
 38
 Energy -920.7045450619 Gradient 0.00278789  HoF 377.71 kcal
 C  -1.93358561  -1.15166002   0.78300891
 C  -1.76625514   0.19581873   0.14238764
 C  -0.56007722   0.61228828  -0.48143081
 C   0.59766690  -0.35344008  -0.54804868
 C   1.90857154  -0.14094532  -0.05872626
 C   2.53476298   1.20747132   0.12234252
 C   3.86317249   1.28376639   0.75905666
 C   4.52889823   0.17093250   1.18941812
 C   3.95744206  -1.09180506   0.93138534
 C   2.73236951  -1.27724415   0.26562150
 C   2.29577308  -2.60151143  -0.02588806
 C   1.13690802  -2.78891338  -0.72675183
 C   0.32643801  -1.67163581  -1.03198185
 C  -3.21440803  -1.46490084   1.43634012
 C  -4.29560277  -0.62946724   1.35798243
 C  -4.12736300   0.62306072   0.73813940
 C  -2.91143238   1.06252489   0.17685576
 C  -2.82103389   2.38209983  -0.34358935
 C  -1.64355765   2.82035748  -0.88692882
 C  -0.53126098   1.94928240  -0.98850368
 O   0.59017935   2.37136493  -1.58897756
 O  -0.76377207  -1.96202464  -1.76484721
 H  -1.07957463  -1.40043991   1.44382507
 H   2.64117572   1.65653107  -0.89075322
 H   4.30458383   2.27936317   0.87169932
 H   5.49838789   0.24241573   1.68691132
 H   4.50349333  -1.98820286   1.24651280
 H   2.91905592  -3.45162576   0.26338336
 H   0.81040165  -3.77468621  -1.06681679
 H  -3.29012809  -2.43324902   1.94183961
 H  -5.25995762  -0.90375698   1.79067017
 H  -4.98035544   1.31018865   0.70343906
 H  -3.69166234   3.04196084  -0.30154489
 H  -1.56202433   3.83893197  -1.28024995
 H   0.47511039   3.27834747  -1.94644245
 H  -1.20078852  -1.13994213  -2.07960199
 H  -1.86170709  -1.94195480  -0.00537053
 H   1.85740510   1.92796565   0.62197469
 38
 Energy -920.7024258085 Gradient 0.00302327  HoF 379.04 kcal
 C  -1.93118643  -1.15291979   0.77657880
 C  -1.76502838   0.19540795   0.13774234
 C  -0.55813625   0.61638998  -0.48380138
 C   0.59873488  -0.35161941  -0.55599060
 C   1.91515796  -0.14081274  -0.07808201
 C   2.56058938   1.20280507   0.06803001
 C   3.87818760   1.28132223   0.72572236
 C   4.52010906   0.17302540   1.20089539
 C   3.94382435  -1.08935467   0.95226201
 C   2.72938068  -1.27766291   0.26763944
 C   2.28886735  -2.60319955  -0.01131612
 C   1.13113282  -2.79177692  -0.71343921
 C   0.32252143  -1.67471216  -1.02534803
 C  -3.21096637  -1.47043801   1.42847342
 C  -4.29629535  -0.64091073   1.34437361
 C  -4.12999445   0.61296924   0.72743273
 C  -2.91313622   1.05830722   0.17283107
 C  -2.82590504   2.38076725  -0.33992439
 C  -1.64633636   2.82655638  -0.87151120
 C  -0.53011812   1.96078591  -0.97310562
 O   0.59453673   2.40023370  -1.55476705
 O  -0.77302713  -1.97253622  -1.74853676
 H  -1.07482310  -1.40531273   1.43280574
 H   2.69568296   1.60971240  -0.95983804
 H   4.33082195   2.27411961   0.81623501
 H   5.47888408   0.24575054   1.71857087
 H   4.47764578  -1.98445113   1.29130148
 H   2.90681734  -3.45309433   0.28979211
 H   0.80053939  -3.77904201  -1.04519326
 H  -3.28332787  -2.43855333   1.93489399
 H  -5.26132438  -0.91980325   1.77252319
 H  -4.98509292   1.29732439   0.69048981
 H  -3.69933497   3.03694648  -0.29929597
 H  -1.56510523   3.84875282  -1.25541296
 H   0.47533178   3.31143965  -1.89969657
 H  -1.20899245  -1.15373350  -2.07313436
 H  -1.86358435  -1.94106373  -0.01359272
 H   1.88966172   1.95333598   0.52623598
 38
 Energy -920.7001595501 Gradient 0.00330946  HoF 380.46 kcal
 C  -1.92824872  -1.15371041   0.76999472
 C  -1.76298066   0.19559693   0.13357571
 C  -0.55546527   0.62052970  -0.48596538
 C   0.59934226  -0.35067578  -0.56443578
 C   1.92116490  -0.14177184  -0.09790055
 C   2.58473693   1.19604619   0.01449936
 C   3.89040030   1.27929430   0.69350003
 C   4.50838736   0.17765308   1.21321890
 C   3.92944408  -1.08494431   0.97247364
 C   2.72654312  -1.27819833   0.26846280
 C   2.28351183  -2.60497325   0.00041037
 C   1.12612353  -2.79486734  -0.70185266
 C   0.31787764  -1.67859011  -1.01841243
 C  -3.20675568  -1.47589159   1.41986558
 C  -4.29600175  -0.65186594   1.33039653
 C  -4.13144145   0.60371005   0.71741809
 C  -2.91376723   1.05495005   0.16929109
 C  -2.82971715   2.37968359  -0.33709895
 C  -1.64815378   2.83232693  -0.85749980
 C  -0.52787903   1.97206154  -0.95743151
 O   0.60022300   2.42909572  -1.51882477
 O  -0.78454110  -1.98488078  -1.72910570
 H  -1.06912222  -1.41152576   1.41998972
 H   2.74709357   1.56074962  -1.02562538
 H   4.35345788   2.26901591   0.76268123
 H   5.45545499   0.25327165   1.75150668
 H   4.45195729  -1.97762142   1.33473937
 H   2.89740979  -3.45403145   0.31191636
 H   0.79204161  -3.78354930  -1.02577057
 H  -3.27634199  -2.44432126   1.92604971
 H  -5.26181236  -0.93565992   1.75348460
 H  -4.98853079   1.28542511   0.67873997
 H  -3.70591602   3.03229834  -0.29868789
 H  -1.56723292   3.85763665  -1.23316629
 H   0.47670242   3.34439974  -1.85124070
 H  -1.22052814  -1.17011908  -2.06415538
 H  -1.86609162  -1.94021176  -0.02469707
 H   1.91965666   1.97549224   0.42930132
 38
 Energy -920.6976854202 Gradient 0.00367807  HoF 382.01 kcal
 C  -1.92471943  -1.15406640   0.76239327
 C  -1.76012697   0.19658574   0.13006414
 C  -0.55192958   0.62475442  -0.48754177
 C   0.59943707  -0.35068915  -0.57284644
 C   1.92636829  -0.14360788  -0.11774276
 C   2.60647945   1.18787476  -0.03743187
 C   3.89948049   1.27786380   0.66247590
 C   4.49391807   0.18479967   1.22571692
 C   3.91441703  -1.07868020   0.99172398
 C   2.72369846  -1.27864719   0.26827402
 C   2.27934744  -2.60647802   0.00929522
 C   1.12192427  -2.79810890  -0.69247309
 C   0.31224848  -1.68319278  -1.01104838
 C  -3.20136213  -1.48171353   1.40994780
 C  -4.29431054  -0.66285602   1.31581780
 C  -4.13144864   0.59520792   0.70843183
 C  -2.91314583   1.05259121   0.16650433
 C  -2.83218269   2.37886895  -0.33542969
 C  -1.64865833   2.83752877  -0.84533461
 C  -0.52415789   1.98291339  -0.94153428
 O   0.60767538   2.45740037  -1.48150760
 O  -0.79938512  -1.99877385  -1.70559210
 H  -1.06178216  -1.42080488   1.40343335
 H   2.79463478   1.51096693  -1.08766018
 H   4.37210542   2.26425285   0.71134168
 H   5.42840512   0.26503794   1.78491015
 H   4.42673479  -1.96796050   1.37643467
 H   2.88988067  -3.45481499   0.32924834
 H   0.78486277  -3.78806766  -1.00937729
 H  -3.26838930  -2.45115032   1.91455639
 H  -5.26102271  -0.95196490   1.73310655
 H  -4.99054540   1.27428127   0.66884640
 H  -3.71109620   3.02793320  -0.30034604
 H  -1.56807420   3.86531724  -1.21432603
 H   0.47942944   3.37615672  -1.80225641
 H  -1.23453734  -1.18890738  -2.05326949
 H  -1.87059891  -1.93573552  -0.03709819
 H   1.94839209   1.99152961   0.33423893
 38
 Energy -920.6949524318 Gradient 0.00424930  HoF 383.72 kcal
 C  -1.92055347  -1.15372591   0.75333612
 C  -1.75637206   0.19878454   0.12780899
 C  -0.54747429   0.62918343  -0.48825514
 C   0.59868495  -0.35161694  -0.58141982
 C   1.93045158  -0.14619487  -0.13696436
 C   2.62556526   1.17830963  -0.08665063
 C   3.90510814   1.27751210   0.63328743
 C   4.47737836   0.19452877   1.23750796
 C   3.89920230  -1.07052531   1.00970081
 C   2.72041149  -1.27878927   0.26794476
 C   2.27583839  -2.60773210   0.01563253
 C   1.11836642  -2.80089528  -0.68608590
 C   0.30522788  -1.68820096  -1.00343938
 C  -3.19415202  -1.48845785   1.39790436
 C  -4.29076897  -0.67419488   1.30062977
 C  -4.12994596   0.58723784   0.70107687
 C  -2.91139028   1.05154397   0.16467741
 C  -2.83314679   2.37828928  -0.33551328
 C  -1.64736664   2.84190461  -0.83535194
 C  -0.51854314   1.99309596  -0.92543120
 O   0.61731317   2.48376765  -1.44341286
 O  -0.81854466  -2.01383764  -1.67711995
 H  -1.05227629  -1.43465964   1.38006392
 H   2.83743111   1.46144809  -1.14443798
 H   4.38592289   2.26071005   0.66332645
 H   5.39903292   0.28095139   1.81668422
 H   4.40275770  -1.95549019   1.41540052
 H   2.88420460  -3.45488801   0.34266316
 H   0.77965782  -3.79217680  -0.99697345
 H  -3.25841378  -2.46015587   1.89844167
 H  -5.25824175  -0.96954952   1.71166925
 H  -4.99124856   1.26347494   0.66186534
 H  -3.71468365   3.02405112  -0.30584120
 H  -1.56728483   3.87139077  -1.19976830
 H   0.48533744   3.40609527  -1.75240799
 H  -1.25178135  -1.20985407  -2.04119998
 H  -1.87797921  -1.92965631  -0.05661747
 H   1.97319929   2.00467062   0.24150578
 38
 Energy -920.6918922836 Gradient 0.00542666  HoF 385.64 kcal
 C  -1.91587422  -1.15156535   0.74159058
 C  -1.75186337   0.20296981   0.12745214
 C  -0.54221735   0.63340232  -0.48795317
 C   0.59750071  -0.35290745  -0.59079897
 C   1.93359406  -0.14959634  -0.15483888
 C   2.64109248   1.16773828  -0.13145024
 C   3.90673634   1.27872400   0.60696133
 C   4.46035689   0.20665794   1.24759692
 C   3.88523169  -1.06063783   1.02599742
 C   2.71655794  -1.27875183   0.26889475
 C   2.27215472  -2.60804484   0.02006485
 C   1.11556345  -2.80231684  -0.68368091
 C   0.29679193  -1.69263469  -0.99632328
 C  -3.18446010  -1.49632007   1.38264657
 C  -4.28485568  -0.68616623   1.28549433
 C  -4.12725272   0.57977097   0.69606468
 C  -2.90908078   1.05169933   0.16388083
 C  -2.83287501   2.37759179  -0.33815530
 C  -1.64392863   2.84471503  -0.82739263
 C  -0.51099841   2.00141396  -0.90916024
 O   0.62938296   2.50581756  -1.40570533
 O  -0.84343837  -2.02904478  -1.64238413
 H  -1.03950684  -1.45672027   1.34463943
 H   2.87518468   1.41363181  -1.19489132
 H   4.39332114   2.25944556   0.62039397
 H   5.36990741   0.30085118   1.84442471
 H   4.38240994  -1.94052434   1.45045909
 H   2.87761488  -3.45546164   0.35185033
 H   0.77657612  -3.79466534  -0.99087037
 H  -3.24566093  -2.47218250   1.87526665
 H  -5.25277980  -0.98930828   1.68959790
 H  -4.99132946   1.25247235   0.65829980
 H  -3.71671864   3.02043034  -0.31693276
 H  -1.56398335   3.87512616  -1.18935524
 H   0.49559752   3.43209286  -1.70179094
 H  -1.26990537  -1.23376559  -2.03246780
 H  -1.89237294  -1.91370015  -0.08279618
 H   1.99442995   2.01141529   0.15309304
 38
 Energy -920.6882523045 Gradient 0.00792065  HoF 387.93 kcal
 C  -1.91079371  -1.14545322   0.72888737
 C  -1.74702806   0.20923661   0.12985636
 C  -0.53655040   0.63647092  -0.48730238
 C   0.59645793  -0.35442873  -0.60197124
 C   1.93612473  -0.15372658  -0.16979178
 C   2.65223053   1.15668423  -0.16929837
 C   3.90363669   1.28113313   0.58486887
 C   4.44462624   0.21981829   1.25499024
 C   3.87505359  -1.05043414   1.04012823
 C   2.71267926  -1.27859117   0.27252707
 C   2.26855442  -2.60725398   0.02409787
 C   1.11452145  -2.80058895  -0.68664733
 C   0.28898312  -1.69473252  -0.99209328
 C  -3.17166657  -1.50393567   1.36369646
 C  -4.27702014  -0.69734136   1.27168651
 C  -4.12533963   0.57304726   0.69394999
 C  -2.90800509   1.05205545   0.16302311
 C  -2.83183694   2.37563471  -0.34294687
 C  -1.63847399   2.84398160  -0.82065721
 C  -0.50238996   2.00545051  -0.89409050
 O   0.64292722   2.52032175  -1.37093566
 O  -0.87553589  -2.04033295  -1.59979297
 H  -1.02371369  -1.48873249   1.29233662
 H   2.90651122   1.36914241  -1.23599288
 H   4.39342594   2.26038613   0.58458745
 H   5.34435661   0.32367705   1.86489340
 H   4.36982331  -1.92496157   1.47843433
 H   2.86904496  -3.45633638   0.36009993
 H   0.77686810  -3.79392593  -0.99205517
 H  -3.22965848  -2.48679759   1.84228218
 H  -5.24374858  -1.01084173   1.67058446
 H  -4.99226960   1.24214556   0.65948482
 H  -3.71680034   3.01717768  -0.33251468
 H  -1.55737804   3.87473732  -1.18134379
 H   0.51108237   3.45363849  -1.64512801
 H  -1.27113613  -1.26757914  -2.06173177
 H  -1.91428201  -1.88490510  -0.12564771
 H   2.00804937   2.01597878   0.07276659
 38
 Energy -920.6832520791 Gradient 0.01442413  HoF 391.07 kcal
 C  -1.90394625  -1.13655554   0.71809014
 C  -1.74405596   0.21538960   0.13498387
 C  -0.53314583   0.63677234  -0.48702139
 C   0.59756873  -0.35482320  -0.61328291
 C   1.93971890  -0.15697219  -0.18089526
 C   2.65722092   1.14772913  -0.19732562
 C   3.89505779   1.28313859   0.56759771
 C   4.43052204   0.23091507   1.25926172
 C   3.87077619  -1.04317190   1.05179125
 C   2.70977266  -1.27825977   0.27969594
 C   2.26731056  -2.60638211   0.02886803
 C   1.11698888  -2.79683942  -0.69315196
 C   0.28571629  -1.69323981  -0.99416600
 C  -3.15733607  -1.50996835   1.34075829
 C  -4.26748256  -0.70491880   1.26047788
 C  -4.12783073   0.56961919   0.69381735
 C  -2.91066995   1.04961641   0.16057985
 C  -2.82969776   2.37081384  -0.34714819
 C  -1.63236597   2.83922613  -0.81504110
 C  -0.49450508   2.00386039  -0.88217295
 O   0.65659261   2.52633873  -1.34334359
 O  -0.91376291  -2.04094603  -1.55299025
 H  -1.00790360  -1.52788385   1.23143176
 H   2.93118388   1.33415574  -1.26563588
 H   4.39034547   2.25946394   0.55232086
 H   5.32598556   0.34643759   1.87334421
 H   4.36955943  -1.91279741   1.49556526
 H   2.86279833  -3.45572722   0.37378193
 H   0.77936907  -3.79090837  -0.99628110
 H  -3.21143261  -2.49567248   1.81335903
 H  -5.22903479  -1.02887205   1.66316650
 H  -4.99642310   1.23681235   0.66732807
 H  -3.71408799   3.01299600  -0.34539996
 H  -1.55030431   3.87025810  -1.17457305
 H   0.53241130   3.47232315  -1.57363360
 H  -1.24596312  -1.33513654  -2.15026429
 H  -1.93855822  -1.83081134  -0.17737074
 H   2.01420949   2.01522326   0.00238361
 38
 Energy -920.6758427671 Gradient 0.01765305  HoF 395.72 kcal
 C  -1.90063330  -1.12658658   0.71841615
 C  -1.74799261   0.21005521   0.13909656
 C  -0.53130372   0.63586571  -0.48711955
 C   0.59992361  -0.35213158  -0.62203982
 C   1.94597437  -0.15863455  -0.18903335
 C   2.65644000   1.14260710  -0.21409846
 C   3.88340099   1.28397571   0.55521055
 C   4.41876787   0.23673595   1.26111681
 C   3.87224970  -1.04074288   1.06097087
 C   2.70712306  -1.27776403   0.28834974
 C   2.26821914  -2.60420319   0.03340742
 C   1.12073413  -2.79510627  -0.69853638
 C   0.29820231  -1.68805960  -0.99517942
 C  -3.14216754  -1.51324183   1.32134994
 C  -4.26107232  -0.70467780   1.25226933
 C  -4.13476624   0.56932083   0.69509492
 C  -2.91560090   1.04429052   0.15782261
 C  -2.82731024   2.36524570  -0.34910467
 C  -1.62812456   2.83460516  -0.81176121
 C  -0.48960692   1.99879070  -0.87376627
 O   0.66936800   2.52733671  -1.32660184
 O  -0.95349339  -2.03480223  -1.51934638
 H  -0.99696336  -1.58833318   1.15054997
 H   2.95006891   1.31304567  -1.28084821
 H   4.39082868   2.25367376   0.52037561
 H   5.31541165   0.36367560   1.87116038
 H   4.37921933  -1.90697976   1.50198646
 H   2.85842153  -3.45406637   0.38530180
 H   0.78247093  -3.78939297  -0.99963233
 H  -3.19335584  -2.49134901   1.80882283
 H  -5.21654527  -1.03734457   1.66239252
 H  -5.00233396   1.23768536   0.67698503
 H  -3.71121417   3.00823492  -0.34922103
 H  -1.54431129   3.86579725  -1.17043856
 H   0.55537459   3.48713813  -1.49739119
 H  -1.22524783  -1.41787113  -2.23518696
 H  -1.87691147  -1.73810424  -0.28088828
 H   2.00308678   2.01744785  -0.05912123
 38
 Energy -920.6612840452 Gradient 0.02402822  HoF 404.85 kcal
 C  -1.90313698  -1.11127382   0.74077378
 C  -1.75558659   0.19619000   0.14113497
 C  -0.52918188   0.63424582  -0.48641945
 C   0.60172359  -0.34933021  -0.62945246
 C   1.95528436  -0.15857545  -0.19548684
 C   2.65163884   1.14064962  -0.22116981
 C   3.87121674   1.28494942   0.54478582
 C   4.40944819   0.23623223   1.26278231
 C   3.87745768  -1.04235544   1.06854914
 C   2.70465106  -1.27579998   0.29775939
 C   2.26810147  -2.59980946   0.03628876
 C   1.12221583  -2.79490955  -0.70153064
 C   0.31911860  -1.68211288  -0.99013935
 C  -3.12934379  -1.51325783   1.31358731
 C  -4.26054746  -0.69906559   1.24712453
 C  -4.14141341   0.56921067   0.69700894
 C  -2.91906324   1.04101854   0.15639833
 C  -2.82683737   2.36224872  -0.34988418
 C  -1.62633771   2.83325432  -0.81099644
 C  -0.49143756   1.99270156  -0.86697802
 O   0.68286553   2.52725820  -1.31809097
 O  -0.98089324  -2.03220218  -1.51065857
 H  -1.00028694  -1.64682179   1.06913400
 H   2.95209970   1.33389793  -1.28639542
 H   4.39943751   2.24236857   0.48622993
 H   5.30885956   0.37351427   1.86692684
 H   4.39189794  -1.90808617   1.50234054
 H   2.85606857  -3.45066542   0.38918209
 H   0.78765024  -3.79051486  -1.00237034
 H  -3.18115180  -2.48334141   1.81572536
 H  -5.21257698  -1.03865812   1.65947382
 H  -5.00644792   1.23976619   0.68257267
 H  -3.71053890   3.00543017  -0.34758406
 H  -1.53770892   3.86448774  -1.16810632
 H   0.58386004   3.49736095  -1.42447228
 H  -1.22714407  -1.46902642  -2.28351351
 H  -1.75454921  -1.73829043  -0.51454393
 H   1.97352153   2.00578071  -0.15166460
 38
 Energy -920.6487073337 Gradient 0.01350705  HoF 412.74 kcal
 C  -1.90455839  -1.10067183   0.76024203
 C  -1.75961505   0.18951724   0.14302968
 C  -0.52796739   0.63120188  -0.48494682
 C   0.60430889  -0.34952597  -0.63596386
 C   1.96478401  -0.15486469  -0.19859034
 C   2.65152040   1.13695588  -0.21871795
 C   3.86123527   1.28496884   0.53453378
 C   4.40385615   0.22966511   1.26646532
 C   3.88361606  -1.04501316   1.07459402
 C   2.70364745  -1.27302637   0.30714443
 C   2.26677643  -2.59514334   0.03760293
 C   1.12260580  -2.79461136  -0.70315975
 C   0.32926068  -1.67845497  -0.98639688
 C  -3.12316669  -1.51240341   1.31231259
 C  -4.26118312  -0.69535929   1.24489244
 C  -4.14504930   0.56906546   0.69809850
 C  -2.92007472   1.04102306   0.15577098
 C  -2.82801821   2.36121082  -0.35026068
 C  -1.62523763   2.83415791  -0.81167023
 C  -0.50349976   1.98400258  -0.85926543
 O   0.69872830   2.52864379  -1.31407914
 O  -0.99076758  -2.03292278  -1.51381187
 H  -1.00572858  -1.66862346   1.03394142
 H   2.89331372   1.44418344  -1.27357910
 H   4.41128719   2.22826246   0.45518145
 H   5.30357395   0.37648088   1.86782397
 H   4.40116226  -1.91172290   1.50017999
 H   2.85498369  -3.44599650   0.38883563
 H   0.79187522  -3.79065059  -1.00585319
 H  -3.17611880  -2.48012572   1.81880529
 H  -5.21207664  -1.03843307   1.65764011
 H  -5.00904199   1.24030877   0.68472784
 H  -3.71124287   3.00554136  -0.34610805
 H  -1.53280654   3.86576325  -1.16585134
 H   0.62316227   3.50663392  -1.36774549
 H  -1.22980848  -1.49272993  -2.30865603
 H  -1.70396146  -1.78764208  -0.67373305
 H   1.88569016   1.99345213  -0.36229991
 38
 Energy -920.6293184855 Gradient 0.00040104  HoF 424.91 kcal
 C  -1.90409428  -1.09772108   0.76614487
 C  -1.76102808   0.18861231   0.14465082
 C  -0.52644642   0.62816350  -0.48403619
 C   0.60691514  -0.35072340  -0.64034088
 C   1.97152867  -0.14871937  -0.19786960
 C   2.66848127   1.12205874  -0.21156146
 C   3.85741964   1.28172248   0.52807586
 C   4.40286791   0.22109779   1.27100476
 C   3.88818500  -1.04731325   1.07848579
 C   2.70405247  -1.27150145   0.31429963
 C   2.26576387  -2.59197607   0.03801665
 C   1.12244649  -2.79421729  -0.70429623
 C   0.33181175  -1.67667555  -0.98513422
 C  -3.12060596  -1.51209903   1.31191803
 C  -4.26133064  -0.69391614   1.24416570
 C  -4.14679353   0.56882552   0.69868400
 C  -2.92006232   1.04184629   0.15545419
 C  -2.82946722   2.36077052  -0.35029445
 C  -1.62455757   2.83597583  -0.81281432
 C  -0.52136923   1.97340564  -0.85121257
 O   0.70893650   2.53470290  -1.31721172
 O  -0.99356116  -2.03353670  -1.51631834
 H  -1.00497017  -1.67143084   1.02511622
 H   2.78989872   1.58661649  -1.21746166
 H   4.41846005   2.21692530   0.43846056
 H   5.30093620   0.37253469   1.87361058
 H   4.40497496  -1.91621015   1.49878141
 H   2.85541143  -3.44337951   0.38760233
 H   0.79404080  -3.79036176  -1.00925029
 H  -3.17390340  -2.47888588   1.82008361
 H  -5.21163756  -1.03739925   1.65778786
 H  -5.01012509   1.24058585   0.68534327
 H  -3.71052989   3.00723387  -0.34582511
 H  -1.53074499   3.86814104  -1.16508372
 H   0.65625878   3.51931084  -1.34970350
 H  -1.22903585  -1.50326796  -2.31817711
 H  -1.69821681  -1.80460052  -0.70958324
 H   1.69103366   2.09107464  -0.60782912
 38
 Energy -920.6268490576 Gradient 0.00004245  HoF 426.46 kcal
 C  -1.89986093  -1.09342026   0.77379738
 C  -1.76059326   0.19030058   0.14868987
 C  -0.52518597   0.62898570  -0.48406069
 C   0.61085017  -0.34645205  -0.64198665
 C   1.97757812  -0.14239481  -0.19188403
 C   2.68987832   1.10826129  -0.19295760
 C   3.86494983   1.27147353   0.53836405
 C   4.41089847   0.20381329   1.27781609
 C   3.89177625  -1.05851472   1.08276852
 C   2.70505282  -1.27260504   0.32081640
 C   2.26414942  -2.59008468   0.03639859
 C   1.12183721  -2.79077474  -0.70862897
 C   0.33503802  -1.67085755  -0.98620325
 C  -3.11499989  -1.51159828   1.31533915
 C  -4.25881945  -0.69529188   1.24688604
 C  -4.14764289   0.56679123   0.70181759
 C  -2.92107997   1.04188494   0.15791213
 C  -2.83533018   2.36002230  -0.34917292
 C  -1.63251532   2.83714451  -0.81832414
 C  -0.53985428   1.96775714  -0.85427362
 O   0.69781655   2.54334031  -1.34865300
 O  -0.99370583  -2.02811451  -1.52160112
 H  -1.00009649  -1.67052928   1.02089394
 H   2.72231997   1.68757112  -1.13573779
 H   4.42542075   2.20710351   0.45434292
 H   5.30916818   0.35218910   1.88055179
 H   4.40380894  -1.93188841   1.49737109
 H   2.85423928  -3.44311748   0.38113975
 H   0.79452824  -3.78506399  -1.01985841
 H  -3.16697549  -2.47898782   1.82263031
 H  -5.20851244  -1.04210907   1.65956999
 H  -5.01266066   1.23618976   0.68773255
 H  -3.71693206   3.00574774  -0.34160020
 H  -1.54246990   3.86923032  -1.17222768
 H   0.64613433   3.53076249  -1.39430872
 H  -1.22557416  -1.50478677  -2.32890105
 H  -1.69565335  -1.80788796  -0.73394941
 H   1.54798902   2.20434264  -0.74265299
 38
 Energy -920.6267191347  ZPE 0.293971  G(298.15) 157.95  HoF 426.54 kcal
 C  -1.89188702  -1.08731426   0.78439885
 C  -1.75817418   0.19425428   0.15568424
 C  -0.52506995   0.63379970  -0.48446511
 C   0.61583545  -0.33760551  -0.64096109
 C   1.98292652  -0.13613282  -0.18087589
 C   2.70240540   1.10431282  -0.15892273
 C   3.87705852   1.25756979   0.56672358
 C   4.42543387   0.17765256   1.28733123
 C   3.89644641  -1.07815077   1.08532288
 C   2.70668823  -1.27544311   0.32528090
 C   2.26257019  -2.58901323   0.03013681
 C   1.12117703  -2.78420036  -0.71748457
 C   0.33909220  -1.66036814  -0.98962021
 C  -3.10580000  -1.51061207   1.32283689
 C  -4.25325358  -0.69843574   1.25363245
 C  -4.14716598   0.56358439   0.70848515
 C  -2.92236265   1.04185739   0.16349107
 C  -2.84435816   2.35889857  -0.34735506
 C  -1.64733305   2.83676907  -0.82978275
 C  -0.55678219   1.96649392  -0.86971028
 O   0.67305342   2.54568945  -1.40420629
 O  -0.99216676  -2.01598753  -1.52934057
 H  -0.99109351  -1.66609856   1.02222787
 H   2.69350709   1.76021258  -1.04800878
 H   4.43299546   2.19695600   0.50054182
 H   5.32734922   0.31612614   1.88693090
 H   4.40220751  -1.95920745   1.49062058
 H   2.85166955  -3.44523393   0.36868175
 H   0.79286967  -3.77589445  -1.03563140
 H  -3.15492997  -2.47842441   1.82956629
 H  -5.20172737  -1.04922581   1.66585446
 H  -5.01453447   1.22985513   0.69358987
 H  -3.72752405   3.00233655  -0.33493691
 H  -1.56287992   3.86689336  -1.19078058
 H   0.60762675   3.53046200  -1.48876663
 H  -1.22157935  -1.49613992  -2.33949605
 H  -1.69343239  -1.80071955  -0.75063336
 H   1.50114205   2.26048392  -0.80035934
 38
 Energy -920.6268338359 Gradient 0.00004245  HoF 426.47 kcal
 C  -1.88443045  -1.08171031   0.79393616
 C  -1.75538805   0.19859833   0.16292979
 C  -0.52530032   0.63853363  -0.48443586
 C   0.61976002  -0.32936122  -0.63811691
 C   1.98621927  -0.13003692  -0.16868615
 C   2.70777984   1.10427299  -0.11886892
 C   3.88495055   1.24623349   0.59991920
 C   4.43932437   0.15312370   1.29545873
 C   3.90252396  -1.09671334   1.08301487
 C   2.70936683  -1.27808408   0.32580845
 C   2.26275080  -2.58802333   0.02029376
 C   1.12066696  -2.77768721  -0.72726910
 C   0.34221971  -1.65028440  -0.99250361
 C  -3.09735584  -1.50936388   1.33005450
 C  -4.24770512  -0.70062058   1.26056614
 C  -4.14587403   0.56159718   0.71568974
 C  -2.92271256   1.04266796   0.16956600
 C  -2.85108447   2.35831992  -0.34572180
 C  -1.65976263   2.83564522  -0.84234441
 C  -0.57049876   1.96477992  -0.88683102
 O   0.64995898   2.54022413  -1.46049908
 O  -0.99101022  -2.00320482  -1.53529966
 H  -0.98255200  -1.66087172   1.02568232
 H   2.66625980   1.82857754  -0.95044661
 H   4.43343047   2.19096895   0.55566967
 H   5.34565556   0.28120883   1.89067957
 H   4.40451496  -1.98539086   1.47579827
 H   2.85199455  -3.44705189   0.35139162
 H   0.79087534  -3.76681306  -1.05162457
 H  -3.14417599  -2.47774976   1.83588622
 H  -5.19513865  -1.05483628   1.67229718
 H  -5.01530196   1.22512092   0.70032468
 H  -3.73530373   3.00018201  -0.32869145
 H  -1.58069691   3.86340563  -1.21123348
 H   0.57111852   3.51970625  -1.58885083
 H  -1.22024453  -1.48081447  -2.34385302
 H  -1.69086420  -1.79358796  -0.76026113
 H   1.46811683   2.30259875  -0.85310524
 38
 Energy -920.6273017975 Gradient 0.00032924  HoF 426.18 kcal
 C  -1.87857786  -1.07679090   0.80183854
 C  -1.75314917   0.20281898   0.16956606
 C  -0.52568816   0.64298632  -0.48398260
 C   0.62274075  -0.32196873  -0.63401686
 C   1.98831375  -0.12388643  -0.15619402
 C   2.70972247   1.10484809  -0.07560365
 C   3.89165832   1.23641943   0.63255329
 C   4.45447120   0.13075367   1.29974325
 C   3.90977232  -1.11326571   1.07778452
 C   2.71307368  -1.28005004   0.32437665
 C   2.26427259  -2.58679899   0.01010394
 C   1.12066506  -2.77170135  -0.73574926
 C   0.34508715  -1.64123658  -0.99433929
 C  -3.09094125  -1.50830739   1.33528492
 C  -4.24355848  -0.70228578   1.26558805
 C  -4.14495305   0.56034115   0.72149379
 C  -2.92297063   1.04386903   0.17502333
 C  -2.85622513   2.35852435  -0.34345380
 C  -1.67000200   2.83486729  -0.85269955
 C  -0.58186821   1.96322589  -0.90204916
 O   0.62646028   2.53270669  -1.51636943
 O  -0.98973631  -1.99222260  -1.53955332
 H  -0.97585857  -1.65629108   1.02866047
 H   2.62611573   1.90553814  -0.82815964
 H   4.42917684   2.18795296   0.61369387
 H   5.36554206   0.24899008   1.88970649
 H   4.40835589  -2.00887277   1.45855857
 H   2.85454618  -3.44807769   0.33341169
 H   0.78940684  -3.75839331  -1.06581117
 H  -3.13603508  -2.47760719   1.83952276
 H  -5.19033528  -1.05951281   1.67626245
 H  -5.01613354   1.22152189   0.70561078
 H  -3.74110693   2.99936898  -0.32199162
 H  -1.59572184   3.86052658  -1.22837222
 H   0.53407684   3.50513498  -1.68508788
 H  -1.21886573  -1.46828850  -2.34710228
 H  -1.68866995  -1.78681548  -0.76730235
 H   1.44259089   2.33789941  -0.91371269
 38
 Energy -920.6284793891 Gradient 0.00091223  HoF 425.44 kcal
 C  -1.87467739  -1.07300424   0.80742205
 C  -1.75154904   0.20644440   0.17476361
 C  -0.52576065   0.64670135  -0.48306934
 C   0.62449770  -0.31618270  -0.62915583
 C   1.98913499  -0.11804085  -0.14419781
 C   2.70848327   1.10483031  -0.03131744
 C   3.89885594   1.22779800   0.65954363
 C   4.47079807   0.11165541   1.29845886
 C   3.91687593  -1.12683475   1.07145803
 C   2.71743802  -1.28131624   0.32162570
 C   2.26656132  -2.58559339   0.00136857
 C   1.12103821  -2.76700591  -0.74175222
 C   0.34754206  -1.63414851  -0.99497275
 C  -3.08692358  -1.50748240   1.33839170
 C  -4.24101791  -0.70321136   1.26845840
 C  -4.14439111   0.55974688   0.72509108
 C  -2.92312464   1.04512853   0.17898926
 C  -2.85926550   2.35936923  -0.34097507
 C  -1.67674003   2.83462708  -0.85937241
 C  -0.58917811   1.96239208  -0.91293627
 O   0.60324911   2.52560590  -1.56932333
 O  -0.98830189  -1.98431355  -1.54211249
 H  -0.97142779  -1.65256382   1.03143530
 H   2.55642552   1.99700545  -0.65650671
 H   4.42161799   2.18726127   0.66957336
 H   5.38659811   0.22107576   1.88275504
 H   4.41100593  -2.02817321   1.44411208
 H   2.85763371  -3.44855174   0.31866042
 H   0.78812352  -3.75204168  -1.07498029
 H  -3.13091003  -2.47731616   1.84168600
 H  -5.18739212  -1.06215651   1.67859655
 H  -5.01655900   1.21951388   0.70898472
 H  -3.74419932   2.99997519  -0.31640689
 H  -1.60603847   3.85840834  -1.24086758
 H   0.50206731   3.49258202  -1.76258935
 H  -1.21702069  -1.46129981  -2.35030026
 H  -1.68698934  -1.78104839  -0.77223856
 H   1.43213589   2.35484408  -0.99687741
 38
 Energy -920.6313131483 Gradient 0.00228681  HoF 423.66 kcal
 C  -1.87234319  -1.07033737   0.81082583
 C  -1.75040993   0.20925877   0.17832065
 C  -0.52520459   0.64935320  -0.48162315
 C   0.62491415  -0.31280400  -0.62349798
 C   1.98822449  -0.11374070  -0.13264322
 C   2.70051287   1.10682750   0.00889657
 C   3.90468141   1.22194908   0.67624583
 C   4.48564852   0.09829362   1.29090651
 C   3.92243808  -1.13616196   1.06506969
 C   2.72172111  -1.28227686   0.31737994
 C   2.26917437  -2.58492963  -0.00584769
 C   1.12135282  -2.76403144  -0.74539572
 C   0.34908862  -1.62952889  -0.99443642
 C  -3.08464169  -1.50669415   1.33991777
 C  -4.23958684  -0.70350467   1.26978777
 C  -4.14409402   0.55980474   0.72696758
 C  -2.92295192   1.04632566   0.18144752
 C  -2.85957561   2.36037769  -0.33919468
 C  -1.67892089   2.83463438  -0.86317225
 C  -0.59078514   1.96217322  -0.91914618
 O   0.58630248   2.51860096  -1.61339518
 O  -0.98721443  -1.97919588  -1.54333995
 H  -0.96888541  -1.65009068   1.03307728
 H   2.43054207   2.08175039  -0.42030857
 H   4.40900898   2.19012592   0.71927780
 H   5.40493542   0.20196872   1.87074311
 H   4.41174595  -2.04110722   1.43504262
 H   2.86175216  -3.44885913   0.30571664
 H   0.78729143  -3.74766857  -1.08145023
 H  -3.12828781  -2.47745429   1.84147889
 H  -5.18589993  -1.06410019   1.67867923
 H  -5.01721641   1.21829950   0.71035273
 H  -3.74435570   3.00120023  -0.31288029
 H  -1.61164303   3.85717710  -1.24860570
 H   0.48869072   3.48579032  -1.80639325
 H  -1.21570338  -1.45612794  -2.35156841
 H  -1.68592261  -1.77707532  -0.77492970
 H   1.44583063   2.33417206  -1.10516576
 38
 Energy -920.635684386 Gradient 0.00496201  HoF 420.92 kcal
 C  -1.87050635  -1.06804450   0.81339706
 C  -1.74938465   0.21184925   0.18127645
 C  -0.52407170   0.65140312  -0.47943850
 C   0.62439010  -0.31167133  -0.61550841
 C   1.98510492  -0.11246990  -0.11842133
 C   2.67759187   1.11603836   0.04946145
 C   3.90314281   1.22119278   0.68632700
 C   4.49859084   0.09091853   1.27501173
 C   3.92790703  -1.14197848   1.05656273
 C   2.72601479  -1.28390982   0.31077661
 C   2.27267164  -2.58549917  -0.01352474
 C   1.12168271  -2.76225425  -0.74841486
 C   0.35002676  -1.62658367  -0.99321694
 C  -3.08297050  -1.50589039   1.34065631
 C  -4.23846164  -0.70337574   1.27024317
 C  -4.14364332   0.56035506   0.72797918
 C  -2.92226315   1.04776863   0.18322531
 C  -2.85693977   2.36162923  -0.33822945
 C  -1.67694788   2.83472474  -0.86669941
 C  -0.58790690   1.96177916  -0.92378589
 O   0.58159425   2.50810623  -1.64795965
 O  -0.98637751  -1.97520812  -1.54413255
 H  -0.96696123  -1.64780887   1.03499309
 H   2.26442222   2.11218251  -0.17299444
 H   4.38870227   2.19670244   0.76506878
 H   5.42239064   0.19104013   1.84843992
 H   4.41333196  -2.04839435   1.42841410
 H   2.86676723  -3.45050797   0.29220445
 H   0.78591035  -3.74499067  -1.08542007
 H  -3.12634107  -2.47697738   1.84157864
 H  -5.18475166  -1.06450505   1.67868817
 H  -5.01707672   1.21848649   0.71095295
 H  -3.74060773   3.00400123  -0.31182159
 H  -1.61198246   3.85558824  -1.25675124
 H   0.50376213   3.48017487  -1.82366333
 H  -1.21444999  -1.45259940  -2.35267794
 H  -1.68497708  -1.77344067  -0.77645700
 H   1.46914254   2.28142305  -1.20534001
 38
 Energy -920.6395617746 Gradient 0.00550760  HoF 418.48 kcal
 C  -1.86859586  -1.06532568   0.81664760
 C  -1.74787860   0.21489997   0.18496229
 C  -0.52258983   0.65267320  -0.47599154
 C   0.62236127  -0.31344321  -0.60382715
 C   1.97757063  -0.11424012  -0.09862089
 C   2.63821887   1.12870491   0.10007907
 C   3.88765342   1.22692304   0.69938899
 C   4.50958358   0.08952041   1.24902853
 C   3.93692436  -1.14481625   1.04066348
 C   2.73039771  -1.28647522   0.30318617
 C   2.27808608  -2.58714043  -0.02493713
 C   1.12217556  -2.76134005  -0.75247915
 C   0.35002322  -1.62503078  -0.99109864
 C  -3.08143916  -1.50448910   1.34151265
 C  -4.23704911  -0.70192878   1.27017673
 C  -4.14220165   0.56226862   0.72851676
 C  -2.92020882   1.05056973   0.18499755
 C  -2.85059808   2.36387948  -0.33829539
 C  -1.67081989   2.83448425  -0.87263074
 C  -0.58218319   1.95966975  -0.93046610
 O   0.58865089   2.48960118  -1.67608878
 O  -0.98584253  -1.97095521  -1.54515933
 H  -0.96519455  -1.64529415   1.03765349
 H   2.12798158   2.10063296   0.00836610
 H   4.35602548   2.20790370   0.81114897
 H   5.44324854   0.18929420   1.80649199
 H   4.42539413  -2.05057357   1.41018534
 H   2.87580066  -3.45294227   0.27104577
 H   0.78455765  -3.74280799  -1.09127644
 H  -3.12516179  -2.47623072   1.84116626
 H  -5.18373091  -1.06380765   1.67717585
 H  -5.01631364   1.21951629   0.71090414
 H  -3.73266779   3.00867194  -0.31208881
 H  -1.60849651   3.85319299  -1.26829937
 H   0.53571664   3.46740176  -1.82968847
 H  -1.21224816  -1.44866837  -2.35440323
 H  -1.68488006  -1.76884383  -0.77917204
 H   1.48150197   2.23071419  -1.25581008
 38
 Energy -920.6429730564 Gradient 0.00450032  HoF 416.34 kcal
 C  -1.86678949  -1.06219056   0.82092958
 C  -1.74642281   0.21820857   0.18969674
 C  -0.52184727   0.65216975  -0.47158452
 C   0.61797548  -0.31797323  -0.59005028
 C   1.96513138  -0.11766119  -0.07516213
 C   2.59428877   1.13696285   0.15539113
 C   3.86062675   1.23721142   0.71992621
 C   4.51715264   0.09457353   1.21893167
 C   3.95089444  -1.14383265   1.01542378
 C   2.73410397  -1.28858907   0.29619959
 C   2.28554062  -2.58848961  -0.04020888
 C   1.12336151  -2.76146049  -0.75838854
 C   0.34855633  -1.62569418  -0.98826349
 C  -3.08012778  -1.50217355   1.34262928
 C  -4.23501867  -0.69874188   1.26936046
 C  -4.13984955   0.56653439   0.72874147
 C  -2.91702127   1.05536451   0.18692687
 C  -2.84124197   2.36735329  -0.33997792
 C  -1.66147439   2.83318774  -0.88154492
 C  -0.57522318   1.95465064  -0.93883337
 O   0.60196261   2.46472634  -1.69560232
 O  -0.98635565  -1.96701886  -1.54649630
 H  -0.96369699  -1.64260255   1.04131936
 H   2.03782212   2.08690980   0.12304144
 H   4.31436431   2.22207585   0.85607371
 H   5.46540542   0.19642455   1.75096816
 H   4.45353054  -2.04776974   1.37030525
 H   2.89005429  -3.45433150   0.24164417
 H   0.78579257  -3.74188215  -1.10034775
 H  -3.12525500  -2.47438584   1.84120047
 H  -5.18269953  -1.06051572   1.67411570
 H  -5.01677000   1.22010438   0.71200299
 H  -3.72068868   3.01580530  -0.31427044
 H  -1.59926070   3.84934058  -1.28360296
 H   0.56598956   3.44443015  -1.84374279
 H  -1.20892116  -1.44471241  -2.35675048
 H  -1.68590206  -1.76300196  -0.78264005
 H   1.48885906   2.19682030  -1.26422772
 38
 Energy -920.6459399511 Gradient 0.00397818  HoF 414.48 kcal
 C  -1.86604021  -1.05901574   0.82605392
 C  -1.74556876   0.22117098   0.19485972
 C  -0.52217626   0.64955857  -0.46689388
 C   0.61204596  -0.32427842  -0.57631442
 C   1.95119463  -0.12179896  -0.05214768
 C   2.55294883   1.14159975   0.20660445
 C   3.83006028   1.24881913   0.74524834
 C   4.52160592   0.10426301   1.19142950
 C   3.96777911  -1.13931071   0.98370027
 C   2.73782064  -1.28935094   0.28829989
 C   2.29460943  -2.58870858  -0.05765373
 C   1.12576063  -2.76250844  -0.76549736
 C   0.34616985  -1.62847755  -0.98525087
 C  -3.08030298  -1.49858480   1.34422458
 C  -4.23395907  -0.69306187   1.26821907
 C  -4.13734445   0.57284738   0.72909919
 C  -2.91316535   1.06114233   0.18886224
 C  -2.83072131   2.37120097  -0.34343374
 C  -1.65051399   2.83051603  -0.89213082
 C  -0.56780097   1.94721973  -0.94676734
 O   0.61772541   2.43712825  -1.70632541
 O  -0.98803223  -1.96467880  -1.54738233
 H  -0.96352347  -1.64012735   1.04615126
 H   1.96339549   2.07189961   0.21547869
 H   4.26826810   2.23747418   0.90367863
 H   5.48370063   0.21002123   1.69722322
 H   4.49101328  -2.04089509   1.31383746
 H   2.90816444  -3.45342872   0.20749423
 H   0.79012453  -3.74216536  -1.11155499
 H  -3.12809073  -2.47106254   1.84203096
 H  -5.18297348  -1.05449612   1.67024588
 H  -5.01280210   1.22824578   0.70990406
 H  -3.70704956   3.02405682  -0.31895862
 H  -1.58661320   3.84417436  -1.30002500
 H   0.58948558   3.41474224  -1.87007555
 H  -1.20678909  -1.44251470  -2.35880600
 H  -1.68811048  -1.75847068  -0.78584770
 H   1.49754472   2.17329188  -1.25396795
 38
 Energy -920.6486801841 Gradient 0.00359816  HoF 412.76 kcal
 C  -1.86744290  -1.05624353   0.83178017
 C  -1.74548762   0.22323264   0.19999047
 C  -0.52303652   0.64518334  -0.46195888
 C   0.60587773  -0.33184812  -0.56314756
 C   1.93812157  -0.12621356  -0.03191139
 C   2.51395617   1.14432053   0.25379039
 C   3.79855719   1.26069889   0.77262765
 C   4.52356059   0.11711590   1.16689842
 C   3.98559319  -1.13188017   0.94853601
 C   2.74285967  -1.28884677   0.27779488
 C   2.30552157  -2.58794145  -0.07737693
 C   1.12941419  -2.76413321  -0.77336941
 C   0.34357821  -1.63268751  -0.98190625
 C  -3.08327898  -1.49355744   1.34653667
 C  -4.23484467  -0.68472432   1.26741351
 C  -4.13502066   0.58150994   0.72926043
 C  -2.90909928   1.06726488   0.19039100
 C  -2.81980696   2.37469697  -0.34843881
 C  -1.63861773   2.82670397  -0.90312702
 C  -0.55982084   1.93827019  -0.95335978
 O   0.63527563   2.40837131  -1.71053142
 O  -0.99016178  -1.96448956  -1.54714581
 H  -0.96607841  -1.63882696   1.05214118
 H   1.89615727   2.05492391   0.29972943
 H   4.22000269   2.25244808   0.95565331
 H   5.49679258   0.22822498   1.64980038
 H   4.53071233  -2.03027335   1.25097893
 H   2.92907121  -3.45070619   0.17045286
 H   0.79676552  -3.74355539  -1.12309741
 H  -3.13495982  -2.46593776   1.84411218
 H  -5.18565585  -1.04446924   1.66669857
 H  -5.00863871   1.23925179   0.70759643
 H  -3.69287050   3.03202385  -0.32628642
 H  -1.57174400   3.83782836  -1.31665558
 H   0.61151853   3.38186901  -1.89781392
 H  -1.20581315  -1.44275847  -2.35961309
 H  -1.69171776  -1.75863890  -0.78834083
 H   1.50724956   2.15409062  -1.23357182
 38
 Energy -920.6511804045 Gradient 0.00327625  HoF 411.19 kcal
 C  -1.87121594  -1.05397411   0.83762112
 C  -1.74653199   0.22454134   0.20495233
 C  -0.52422861   0.63937649  -0.45659435
 C   0.59979748  -0.34043410  -0.55072533
 C   1.92629500  -0.13077695  -0.01484642
 C   2.47726607   1.14548959   0.29737338
 C   3.76700946   1.27228312   0.80100752
 C   4.52345577   0.13239942   1.14506207
 C   4.00343406  -1.12176391   0.91176898
 C   2.74940645  -1.28716133   0.26424376
 C   2.31855352  -2.58621296  -0.09964473
 C   1.13457474  -2.76626216  -0.78213847
 C   0.34115716  -1.63837034  -0.97831547
 C  -3.08902601  -1.48749383   1.34966631
 C  -4.23731118  -0.67416068   1.26725201
 C  -4.13344606   0.59210922   0.72919051
 C  -2.90569874   1.07372949   0.19107250
 C  -2.80880321   2.37808879  -0.35494126
 C  -1.62584798   2.82208859  -0.91399249
 C  -0.55125742   1.92821489  -0.95829519
 O   0.65419879   2.37944869  -1.70939219
 O  -0.99279786  -1.96697262  -1.54504759
 H  -0.97147445  -1.63854266   1.05902076
 H   1.83456741   2.03631413   0.37683154
 H   4.17098173   2.26633326   1.00954965
 H   5.50542792   0.25016390   1.60830204
 H   4.57045591  -2.01576316   1.18555607
 H   2.95272304  -3.44613828   0.13037964
 H   0.80522751  -3.74580180  -1.13467298
 H  -3.14559581  -2.45947005   1.84746654
 H  -5.19022137  -1.03080695   1.66436294
 H  -5.00642810   1.25066060   0.70642149
 H  -3.67866281   3.03983490  -0.33619666
 H  -1.55493211   3.83058057  -1.33310472
 H   0.63511072   3.34820038  -1.92032993
 H  -1.20514243  -1.44633892  -2.35920905
 H  -1.69372890  -1.75571250  -0.78787596
 H   1.51786861   2.13473950  -1.20768216
 38
 Energy -920.6534829148 Gradient 0.00299809  HoF 409.75 kcal
 C  -1.87735199  -1.05206048   0.84333596
 C  -1.74872359   0.22519800   0.20934717
 C  -0.52575637   0.63235469  -0.45094734
 C   0.59376316  -0.34993820  -0.53892906
 C   1.91574623  -0.13546137  -0.00071818
 C   2.44282281   1.14524155   0.33734242
 C   3.73606157   1.28324846   0.82932968
 C   4.52178120   0.14950237   1.12584405
 C   4.02084147  -1.10925032   0.87445733
 C   2.75724953  -1.28434205   0.24818946
 C   2.33373848  -2.58355330  -0.12450019
 C   1.14155994  -2.76876042  -0.79213204
 C   0.33908193  -1.64531439  -0.97455692
 C  -3.09744396  -1.48031692   1.35341913
 C  -4.24178580  -0.66148303   1.26794972
 C  -4.13284670   0.60419730   0.72895224
 C  -2.90295132   1.08017125   0.19076991
 C  -2.79781422   2.38118249  -0.36267659
 C  -1.61235587   2.81685455  -0.92435232
 C  -0.54215207   1.91742792  -0.96155374
 O   0.67410640   2.35103799  -1.70365245
 O  -0.99569163  -1.97200808  -1.54040803
 H  -0.97956619  -1.63894760   1.06658572
 H   1.77789154   2.01615348   0.44773406
 H   4.12269267   2.27854320   1.06357676
 H   5.51047583   0.27474520   1.57257883
 H   4.60913954  -1.99780939   1.11973618
 H   2.97915430  -3.43982966   0.08726944
 H   0.81585042  -3.74875689  -1.14687916
 H  -3.15955889  -2.45152033   1.85203250
 H  -5.19683154  -1.01386468   1.66373215
 H  -5.00333663   1.26591153   0.70398095
 H  -3.66419648   3.04761920  -0.34846634
 H  -1.53651258   3.82268998  -1.34883093
 H   0.66064423   3.31499576  -1.93558174
 H  -1.20546663  -1.45488990  -2.35750280
 H  -1.69612442  -1.75439354  -0.78479534
 H   1.52907039   2.11419491  -1.17836359
 38
 Energy -920.6556012498 Gradient 0.00275618  HoF 408.42 kcal
 C  -1.88589485  -1.05059056   0.84874073
 C  -1.75202755   0.22504625   0.21295644
 C  -0.52763129   0.62430936  -0.44510039
 C   0.58786052  -0.36011308  -0.52757952
 C   1.90635152  -0.14020590   0.01094817
 C   2.41071036   1.14382456   0.37373414
 C   3.70624862   1.29338412   0.85683733
 C   4.51900117   0.16780322   1.10885731
 C   4.03760291  -1.09472636   0.83740432
 C   2.76612990  -1.28047470   0.23012329
 C   2.35097701  -2.57989134  -0.15187960
 C   1.15019427  -2.77144215  -0.80300813
 C   0.33734364  -1.65333774  -0.97030748
 C  -3.10849914  -1.47202540   1.35776398
 C  -4.24815171  -0.64680691   1.26935344
 C  -4.13317625   0.61766341   0.72819567
 C  -2.90083030   1.08654812   0.18949387
 C  -2.78691306   2.38400047  -0.37126099
 C  -1.59828558   2.81113489  -0.93396181
 C  -0.53259790   1.90614900  -0.96326111
 O   0.69455289   2.32368280  -1.69398836
 O  -0.99836260  -1.97968229  -1.53343874
 H  -0.99046555  -1.64022258   1.07451970
 H   1.72565316   1.99464486   0.51333828
 H   4.07570581   2.28897702   1.11638765
 H   5.51272696   0.30111205   1.54189705
 H   4.64629952  -1.97679887   1.05484771
 H   3.00818783  -3.43165134   0.04093398
 H   0.82878391  -3.75199734  -1.16015242
 H  -3.17670685  -2.44202237   1.85791490
 H  -5.20540731  -0.99367841   1.66468234
 H  -5.00133056   1.28242293   0.70149366
 H  -3.64980731   3.05509275  -0.36224326
 H  -1.51676828   3.81436949  -1.36341387
 H   0.68779471   3.28338370  -1.94300286
 H  -1.20692293  -1.46768205  -2.35409758
 H  -1.69903447  -1.75751641  -0.77958827
 H   1.54079891   2.09236102  -1.14635347
 38
 Energy -920.6575681312 Gradient 0.00254847  HoF 407.18 kcal
 C  -1.89657581  -1.04954633   0.85368064
 C  -1.75631636   0.22428183   0.21586145
 C  -0.52977621   0.61544144  -0.43914379
 C   0.58207677  -0.37094541  -0.51659780
 C   1.89797604  -0.14504496   0.02075982
 C   2.38087677   1.14135153   0.40687988
 C   3.67788220   1.30261474   0.88298156
 C   4.51560689   0.18682762   1.09376158
 C   4.05373972  -1.07856631   0.80096127
 C   2.77585038  -1.27562448   0.21062518
 C   2.36990616  -2.57518860  -0.18130476
 C   1.16047593  -2.77415084  -0.81480634
 C   0.33603838  -1.66237746  -0.96559252
 C  -3.12191202  -1.46281434   1.36248753
 C  -4.25624677  -0.63045185   1.27123842
 C  -4.13439271   0.63212405   0.72678903
 C  -2.89932897   1.09273870   0.18725426
 C  -2.77628468   2.38665602  -0.38044997
 C  -1.58387545   2.80514874  -0.94261104
 C  -0.52283503   1.89458181  -0.96349742
 O   0.71508476   2.29770074  -1.68108935
 O  -1.00089740  -1.99008556  -1.52420589
 H  -1.00387714  -1.64223202   1.08289679
 H   1.67775669   1.97218432   0.57368591
 H   4.03075553   2.29767680   1.16679668
 H   5.51304339   0.32849028   1.51550854
 H   4.68175062  -1.95332330   0.99161716
 H   3.03940564  -3.42162271  -0.00817800
 H   0.84378096  -3.75546972  -1.17415577
 H  -3.19675756  -2.43119445   1.86479809
 H  -5.21574105  -0.97072494   1.66686875
 H  -4.99897761   1.30139254   0.69758537
 H  -3.63550263   3.06251032  -0.37718177
 H  -1.49594267   3.80583731  -1.37662634
 H   0.71617021   3.25405427  -1.94243666
 H  -1.20924461  -1.48462776  -2.34900697
 H  -1.70115226  -1.76136241  -0.77147439
 H   1.55235981   2.06934874  -1.11219118
 38
 Energy -920.659389011 Gradient 0.00236904  HoF 406.04 kcal
 C  -1.90916540  -1.04878622   0.85813155
 C  -1.76154240   0.22299509   0.21803652
 C  -0.53216457   0.60589320  -0.43307529
 C   0.57639931  -0.38232734  -0.50561285
 C   1.89057141  -0.14996175   0.02897959
 C   2.35324754   1.13797114   0.43715647
 C   3.65121306   1.31089502   0.90753052
 C   4.51197021   0.20620547   1.07986898
 C   4.06921212  -1.06117847   0.76544535
 C   2.78607973  -1.26997138   0.19028684
 C   2.39012941  -2.56958483  -0.21219957
 C   1.17241287  -2.77674096  -0.82774815
 C   0.33520222  -1.67227891  -0.96041688
 C  -3.13739858  -1.45276406   1.36733836
 C  -4.26586306  -0.61273417   1.27328925
 C  -4.13644308   0.64751224   0.72467226
 C  -2.89848529   1.09880950   0.18414552
 C  -2.76584531   2.38912311  -0.39001815
 C  -1.56922211   2.79897869  -0.95020718
 C  -0.51289769   1.88286645  -0.96234102
 O   0.73530753   2.27326904  -1.66544953
 O  -1.00315469  -2.00284537  -1.51274173
 H  -1.01953741  -1.64473756   1.09160287
 H   1.63384830   1.94891313   0.62980407
 H   3.98795240   2.30472763   1.21445743
 H   5.51216944   0.35635290   1.49202995
 H   4.71547320  -1.92784707   0.93036638
 H   3.07206817  -3.40994901  -0.05928301
 H   0.86088162  -3.75889584  -1.18933629
 H  -3.21928262  -2.41919573   1.87228406
 H  -5.22762709  -0.94552723   1.66980939
 H  -4.99747923   1.32127202   0.69313552
 H  -3.62135327   3.06970676  -0.39283587
 H  -1.47437832   3.79726529  -1.38821228
 H   0.74449667   3.22691614  -1.93600378
 H  -1.21214256  -1.50604315  -2.34267302
 H  -1.70316425  -1.76748362  -0.76115862
 H   1.56410142   2.04578721  -1.07681733
 38
 Energy -920.6611074889 Gradient 0.00219626  HoF 404.96 kcal
 C  -1.92340401  -1.04823365   0.86211268
 C  -1.76761168   0.22128965   0.21954620
 C  -0.53475818   0.59590557  -0.42673753
 C   0.57087024  -0.39410434  -0.49454356
 C   1.88398904  -0.15504776   0.03616696
 C   2.32767095   1.13377645   0.46496299
 C   3.62628192   1.31827213   0.93028926
 C   4.50840784   0.22563342   1.06669356
 C   4.08412218  -1.04292825   0.73084988
 C   2.79668206  -1.26384422   0.16948183
 C   2.41122290  -2.56276890  -0.24426939
 C   1.18555426  -2.77910024  -0.84130415
 C   0.33495204  -1.68283097  -0.95484699
 C  -3.15467046  -1.44204924   1.37213567
 C  -4.27686520  -0.59395274   1.27521178
 C  -4.13930018   0.66348119   0.72180934
 C  -2.89825954   1.10469360   0.18023434
 C  -2.75564246   2.39150728  -0.39974017
 C  -1.55438039   2.79270274  -0.95668168
 C  -0.50283081   1.87113433  -0.95993048
 O   0.75507789   2.25023377  -1.64764057
 O  -1.00499013  -2.01770403  -1.49932696
 H  -1.03709959  -1.64753693   1.10063118
 H   1.59348254   1.92482275   0.68247550
 H   3.94776652   2.31019185   1.25924796
 H   5.51073997   0.38424902   1.47048074
 H   4.74762413  -1.90096162   0.87120630
 H   3.10440060  -3.39740947  -0.11297928
 H   0.87973797  -3.76210013  -1.20564395
 H  -3.24389698  -2.40621264   1.88015128
 H  -5.24089623  -0.91855879   1.67301707
 H  -4.99593075   1.34267257   0.68745845
 H  -3.60723414   3.07692524  -0.40888547
 H  -1.45211251   3.78876069  -1.39803658
 H   0.77162443   3.20136386  -1.92618392
 H  -1.21557526  -1.53115550  -2.33495795
 H  -1.70460225  -1.77461061  -0.74874318
 H   1.57555124   2.02338434  -1.03964955
 38
 Energy -920.6626483909 Gradient 0.00203802  HoF 404.00 kcal
 C  -1.93901760  -1.04780786   0.86569582
 C  -1.77429274   0.21928115   0.22055039
 C  -0.53745239   0.58557246  -0.42013370
 C   0.56542141  -0.40625982  -0.48334025
 C   1.87797830  -0.16019550   0.04278128
 C   2.30395631   1.12897450   0.49080105
 C   3.60315252   1.32478948   0.95124591
 C   4.50517690   0.24501374   1.05385239
 C   4.09850369  -1.02390301   0.69693618
 C   2.80741615  -1.25679921   0.14852685
 C   2.43287403  -2.55565897  -0.27703957
 C   1.19969491  -2.78127347  -0.85550425
 C   0.33515815  -1.69389477  -0.94875757
 C  -3.17345833  -1.43083273   1.37664628
 C  -4.28905294  -0.57444006   1.27673643
 C  -4.14275740   0.67984667   0.71811244
 C  -2.89850084   1.11040816   0.17556262
 C  -2.74573638   2.39385474  -0.40950806
 C  -1.53949562   2.78640392  -0.96209278
 C  -0.49279592   1.85940920  -0.95640137
 O   0.77421733   2.22853153  -1.62819217
 O  -1.00644019  -2.03432112  -1.48421175
 H  -1.05628152  -1.65041584   1.11017930
 H   1.55634226   1.90012050   0.73237977
 H   3.91027383   2.31433569   1.30055404
 H   5.50919195   0.41213339   1.44990739
 H   4.77818650  -1.87279404   0.81336426
 H   3.13970032  -3.38195435  -0.16621141
 H   0.89987918  -3.76506259  -1.22266964
 H  -3.27023485  -2.39247970   1.88804201
 H  -5.25537551  -0.89032781   1.67601215
 H  -4.99493597   1.36449460   0.68093987
 H  -3.59333353   3.08409871  -0.42505460
 H  -1.42933042   3.78038418  -1.40618831
 H   0.79814691   3.17781409  -1.91203263
 H  -1.21965372  -1.55827098  -2.32526474
 H  -1.70575884  -1.78392255  -0.73446042
 H   1.58676606   2.00095685  -1.00157028
 38
 Energy -920.66409644 Gradient 0.00188606  HoF 403.09 kcal
 C  -1.95572766  -1.04748742   0.86892826
 C  -1.78152773   0.21705235   0.22121370
 C  -0.54027639   0.57496819  -0.41331084
 C   0.56025062  -0.41859467  -0.47177118
 C   1.87255584  -0.16549757   0.04915860
 C   2.28195528   1.12355316   0.51522487
 C   3.58178717   1.33058317   0.97048835
 C   4.50240928   0.26432963   1.04079399
 C   4.11242421  -1.00426179   0.66349618
 C   2.81810329  -1.24937756   0.12763462
 C   2.45480202  -2.54763565  -0.31010009
 C   1.21463650  -2.78312571  -0.87009066
 C   0.33574917  -1.70543934  -0.94205297
 C  -3.19349413  -1.41926637   1.38071350
 C  -4.30224158  -0.55447018   1.27751808
 C  -4.14683623   0.69640900   0.71347886
 C  -2.89916899   1.11595407   0.17036371
 C  -2.73602119   2.39612353  -0.41921247
 C  -1.52460937   2.78007855  -0.96652969
 C  -0.48281177   1.84774615  -0.95186999
 O   0.79258764   2.20804998  -1.60736491
 O  -1.00751362  -2.05238237  -1.46753271
 H  -1.07676558  -1.65326736   1.12030693
 H   1.52257062   1.87537763   0.77969220
 H   3.87541094   2.31734482   1.33890492
 H   5.50795621   0.43986415   1.42931670
 H   4.80745795  -1.84361323   0.75669301
 H   3.17428130  -3.36558733  -0.22044133
 H   0.92096502  -3.76758802  -1.24050047
 H  -3.29807723  -2.37819610   1.89565629
 H  -5.27088876  -0.86131019   1.67820236
 H  -4.99405634   1.38700389   0.67306091
 H  -3.57951497   3.09119124  -0.44129471
 H  -1.40619983   3.77207499  -1.41293335
 H   0.82386836   3.15573191  -1.89535289
 H  -1.22371092  -1.58807985  -2.31442510
 H  -1.70648794  -1.79389804  -0.71860822
 H   1.59771415   1.97850850  -0.96317330
 38
 Energy -920.665415752 Gradient 0.00172799  HoF 402.26 kcal
 C  -1.97330806  -1.04714789   0.87197493
 C  -1.78908543   0.21469053   0.22169061
 C  -0.54305518   0.56434082  -0.40601248
 C   0.55529082  -0.43099777  -0.45976609
 C   1.86769924  -0.17105359   0.05555124
 C   2.26161121   1.11756011   0.53847448
 C   3.56213974   1.33566584   0.98820965
 C   4.50023682   0.28350543   1.02716529
 C   4.12611335  -0.98422049   0.63022619
 C   2.82884424  -1.24171501   0.10683094
 C   2.47654796  -2.53871452  -0.34351378
 C   1.22969218  -2.78459210  -0.88435196
 C   0.33672856  -1.71707615  -0.93480520
 C  -3.21460662  -1.40746305   1.38414588
 C  -4.31636696  -0.53431479   1.27725190
 C  -4.15143821   0.71300902   0.70778129
 C  -2.90016057   1.12129846   0.16470241
 C  -2.72652027   2.39829653  -0.42878300
 C  -1.50981063   2.77373412  -0.97006424
 C  -0.47287669   1.83623187  -0.94640062
 O   0.81021723   2.18852524  -1.58552561
 O  -1.00810760  -2.07152138  -1.44931975
 H  -1.09847707  -1.65617042   1.13100991
 H   1.49115664   1.84951020   0.82564642
 H   3.84311318   2.31930207   1.37459165
 H   5.50718413   0.46748656   1.40804282
 H   4.83580438  -1.81349931   0.70058549
 H   3.20775314  -3.34832015  -0.27596454
 H   0.94227378  -3.76964754  -1.25814672
 H  -3.32716503  -2.36353924   1.90270980
 H  -5.28743000  -0.83196546   1.67902051
 H  -4.99366067   1.40950370   0.66386539
 H  -3.56587883   3.09811016  -0.45745461
 H  -1.38294824   3.76384427  -1.41831589
 H   0.84800603   3.13473278  -1.87704479
 H  -1.22760901  -1.62175196  -2.30322466
 H  -1.70717439  -1.80375963  -0.70209716
 H   1.60833902   1.95719441  -0.92357905
 38
 Energy -920.6666160267 Gradient 0.00157827  HoF 401.51 kcal
 C  -1.99162341  -1.04655755   0.87524156
 C  -1.79682462   0.21247930   0.22239216
 C  -0.54571113   0.55369374  -0.39796579
 C   0.55051334  -0.44351337  -0.44715400
 C   1.86335960  -0.17671785   0.06196232
 C   2.24291146   1.11103246   0.56088236
 C   3.54431827   1.34007136   1.00444752
 C   4.49881195   0.30249189   1.01265696
 C   4.13952193  -0.96378401   0.59678657
 C   2.83944661  -1.23362959   0.08611625
 C   2.49800268  -2.52928070  -0.37682671
 C   1.24480015  -2.78576004  -0.89825874
 C   0.33801530  -1.72887325  -0.92688014
 C  -3.23672392  -1.39551503   1.38685574
 C  -4.33143590  -0.51423905   1.27554483
 C  -4.15660833   0.72938316   0.70077246
 C  -2.90151360   1.12639821   0.15839531
 C  -2.71726521   2.40035578  -0.43839983
 C  -1.49507000   2.76731044  -0.97278106
 C  -0.46296769   1.82475480  -0.93998822
 O   0.82706810   2.16990474  -1.56294551
 O  -1.00837081  -2.09144662  -1.42972622
 H  -1.12097127  -1.65827300   1.14308564
 H   1.46301440   1.82371522   0.87006892
 H   3.81365061   2.32017307   1.40783145
 H   5.50720919   0.49486675   1.38550150
 H   4.86301294  -1.78277387   0.64433514
 H   3.24094758  -3.32971002  -0.33122481
 H   0.96350620  -3.77135404  -1.27535553
 H  -3.35743761  -2.34864055   1.90901201
 H  -5.30505989  -0.80267019   1.67782188
 H  -4.99356162   1.43193149   0.65278215
 H  -3.55242809   3.10483738  -0.47389843
 H  -1.35951510   3.75562201  -1.42250234
 H   0.87065384   3.11505964  -1.85659239
 H  -1.23167681  -1.65618939  -2.29021477
 H  -1.70744360  -1.81443820  -0.68392535
 H   1.61853512   1.93643425  -0.88357652
 38
 Energy -920.6676850139 Gradient 0.00141858  HoF 400.83 kcal
 C  -2.01039700  -1.04591612   0.87855712
 C  -1.80487438   0.21011247   0.22314511
 C  -0.54838909   0.54325971  -0.38922313
 C   0.54592884  -0.45592201  -0.43375516
 C   1.85947000  -0.18257959   0.06877435
 C   2.22590723   1.10403785   0.58267404
 C   3.52846172   1.34382282   1.01914481
 C   4.49830236   0.32127142   0.99687510
 C   4.15272526  -0.94308732   0.56292567
 C   2.84983700  -1.22535668   0.06563200
 C   2.51879360  -2.51918118  -0.40988478
 C   1.25971112  -2.78652284  -0.91176006
 C   0.33939844  -1.74067117  -0.91788105
 C  -3.25960861  -1.38359033   1.38871313
 C  -4.34732988  -0.49447963   1.27208813
 C  -4.16233791   0.74543307   0.69228011
 C  -2.90308615   1.13135394   0.15190856
 C  -2.70815182   2.40222417  -0.44794898
 C  -1.48042076   2.76090438  -0.97472055
 C  -0.45310086   1.81351553  -0.93262197
 O   0.84323511   2.15213090  -1.53955340
 O  -1.00840158  -2.11173044  -1.40863807
 H  -1.14410680  -1.66033140   1.15545605
 H   1.43774671   1.79776175   0.91333345
 H   3.78698619   2.32032265   1.43817373
 H   5.50825233   0.52201479   1.36099294
 H   4.88934475  -1.75135230   0.58749481
 H   3.27266816  -3.31028185  -0.38685278
 H   0.98439241  -3.77251429  -1.29232169
 H  -3.38871132  -2.33368153   1.91439095
 H  -5.32373347  -0.77391668   1.67397235
 H  -4.99412730   1.45378941   0.63960891
 H  -3.53915178   3.11121148  -0.49057214
 H  -1.33608777   3.74735568  -1.42580626
 H   0.89202054   3.09635803  -1.83479388
 H  -1.23480971  -1.69298032  -2.27651340
 H  -1.70794541  -1.82495600  -0.66512269
 H   1.62887142   1.91598151  -0.84318611
 38
 Energy -920.6686272723 Gradient 0.00125997  HoF 400.24 kcal
 C  -2.02962882  -1.04528034   0.88173590
 C  -1.81296172   0.20781312   0.22410384
 C  -0.55080864   0.53313190  -0.37947944
 C   0.54156916  -0.46815194  -0.41949889
 C   1.85613276  -0.18859647   0.07592737
 C   2.21051510   1.09674116   0.60386336
 C   3.51457792   1.34707250   1.03221699
 C   4.49872704   0.33993890   0.97945715
 C   4.16571097  -0.92213324   0.52836000
 C   2.85994250  -1.21686746   0.04536224
 C   2.53869676  -2.50869945  -0.44251323
 C   1.27399132  -2.78688639  -0.92437114
 C   0.34074914  -1.75230498  -0.90781914
 C  -3.28320205  -1.37199481   1.38937932
 C  -4.36394776  -0.47536816   1.26671211
 C  -4.16852287   0.76087715   0.68235851
 C  -2.90484106   1.13603705   0.14511530
 C  -2.69922403   2.40395187  -0.45729870
 C  -1.46592940   2.75452929  -0.97583618
 C  -0.44319354   1.80261434  -0.92422385
 O   0.85873177   2.13517104  -1.51523772
 O  -1.00819848  -2.13221199  -1.38628802
 H  -1.16800301  -1.66212954   1.16871215
 H   1.41507773   1.77107133   0.95654595
 H   3.76338586   2.31966863   1.46605399
 H   5.51040851   0.54914493   1.33388828
 H   4.91473394  -1.71935738   0.52977524
 H   3.30309656  -3.28998476  -0.44201918
 H   1.00436456  -3.77317707  -1.30832353
 H  -3.42084284  -2.31907598   1.91832428
 H  -5.34334669  -0.74605681   1.66727289
 H  -4.99504714   1.47497318   0.62437288
 H  -3.52613125   3.11722944  -0.50726704
 H  -1.31280852   3.73914224  -1.42807908
 H   0.91249118   3.07831170  -1.81243541
 H  -1.23788380  -1.73078249  -2.26148553
 H  -1.70854420  -1.83518610  -0.64536373
 H   1.63923256   1.89611847  -0.80160362
 38
 Energy -920.6694490576 Gradient 0.00110357  HoF 399.73 kcal
 C  -2.04910633  -1.04441108   0.88526826
 C  -1.82093290   0.20577226   0.22566444
 C  -0.55294135   0.52337820  -0.36858131
 C   0.53752576  -0.48013107  -0.40433152
 C   1.85332682  -0.19477536   0.08359555
 C   2.19700567   1.08922548   0.62440993
 C   3.50296599   1.34990929   1.04342513
 C   4.50026437   0.35850082   0.95999624
 C   4.17842561  -0.90105958   0.49301697
 C   2.86964654  -1.20835732   0.02549151
 C   2.55745049  -2.49789119  -0.47425498
 C   1.28752738  -2.78692434  -0.93592285
 C   0.34212027  -1.76366820  -0.89692145
 C  -3.30749513  -1.36077518   1.38871325
 C  -4.38146550  -0.45722431   1.25887686
 C  -4.17527378   0.77546177   0.67055116
 C  -2.90682413   1.14030905   0.13779514
 C  -2.69057247   2.40539395  -0.46666802
 C  -1.45160801   2.74816090  -0.97608310
 C  -0.43324371   1.79206790  -0.91473453
 O   0.87355892   2.11902096  -1.48997536
 O  -1.00792815  -2.15248973  -1.36238138
 H  -1.19230102  -1.66301260   1.18377192
 H   1.39572140   1.74444647   0.99935169
 H   3.74324587   2.31855526   1.49087176
 H   5.51388918   0.57615055   1.30360717
 H   4.93894066  -1.68707734   0.47111756
 H   3.33146114  -3.26932465  -0.49660195
 H   1.02325179  -3.77341498  -1.32317158
 H  -3.45381974  -2.30491571   1.92059719
 H  -5.36415223  -0.71960643   1.65689130
 H  -4.99668581   1.49494941   0.60657734
 H  -3.51341840   3.12271171  -0.52443017
 H  -1.28964064   3.73097847  -1.42919451
 H   0.93177450   3.06089891  -1.78966596
 H  -1.24163595  -1.76889789  -2.24452015
 H  -1.70904040  -1.84543202  -0.62373358
 H   1.64966276   1.87691728  -0.75849484
 38
 Energy -920.6701487338 Gradient 0.00094861  HoF 399.29 kcal
 C  -2.06857978  -1.04338287   0.88911330
 C  -1.82876911   0.20391817   0.22776745
 C  -0.55477017   0.51427698  -0.35635741
 C   0.53371016  -0.49166266  -0.38797761
 C   1.85107166  -0.20107969   0.09173442
 C   2.18557720   1.08192379   0.64367704
 C   3.49405716   1.35239256   1.05220276
 C   4.50305802   0.37677342   0.93825922
 C   4.19077849  -0.88013823   0.45676083
 C   2.87880610  -1.19989535   0.00598629
 C   2.57468497  -2.48709541  -0.50489053
 C   1.29978596  -2.78668490  -0.94604467
 C   0.34318090  -1.77461879  -0.88455773
 C  -3.33225552  -1.35014625   1.38658893
 C  -4.39979738  -0.44053140   1.24802075
 C  -4.18265450   0.78877664   0.65642689
 C  -2.90899435   1.14413465   0.13009426
 C  -2.68219214   2.40644979  -0.47606460
 C  -1.43749361   2.74188443  -0.97537935
 C  -0.42298430   1.78216138  -0.90390253
 O   0.88778469   2.10388658  -1.46339546
 O  -1.00778239  -2.17209764  -1.33685393
 H  -1.21683153  -1.66318995   1.20035163
 H   1.37984607   1.71731979   1.04275447
 H   3.72708530   2.31713331   1.51187821
 H   5.51886077   0.60275987   1.26985695
 H   4.96187880  -1.65484619   0.41138283
 H   3.35745319  -3.24863679  -0.54983351
 H   1.04022375  -3.77329454  -1.33628571
 H  -3.48739683  -2.29138048   1.92113020
 H  -5.38615809  -0.69531447   1.64183331
 H  -4.99911382   1.51323826   0.58534951
 H  -3.50125544   3.12731820  -0.54221220
 H  -1.26674358   3.72288920  -1.42926742
 H   0.94955352   3.04504627  -1.76379744
 H  -1.24459714  -1.80680010  -2.22593814
 H  -1.70999599  -1.85402665  -0.60076474
 H   1.66135157   1.85730900  -0.71257768
 38
 Energy -920.6711438213 Gradient 0.00080456  HoF 398.66 kcal
 C  -2.07932533  -1.04380760   0.88912684
 C  -1.83226499   0.20322630   0.22841141
 C  -0.55598726   0.51201451  -0.34951449
 C   0.53090041  -0.49722962  -0.37884757
 C   1.84716826  -0.21015237   0.09569404
 C   2.17392710   1.08991787   0.63445048
 C   3.49349509   1.35488733   1.05452132
 C   4.50432963   0.38995878   0.92730688
 C   4.19503526  -0.86776226   0.43640908
 C   2.88106618  -1.19628978  -0.00476930
 C   2.58401085  -2.48248878  -0.52155949
 C   1.30591897  -2.78661539  -0.95111420
 C   0.34293929  -1.78129370  -0.87760709
 C  -3.34682328  -1.34478599   1.38471916
 C  -4.41013728  -0.43256831   1.24137739
 C  -4.18618692   0.79534697   0.64785628
 C  -2.91013686   1.14557531   0.12578217
 C  -2.67690780   2.40674135  -0.48127344
 C  -1.42978605   2.73701145  -0.97379594
 C  -0.40602176   1.78074546  -0.90295191
 O   0.89087214   2.09174860  -1.44148025
 O  -1.00715976  -2.18212894  -1.32091068
 H  -1.23096320  -1.66133848   1.21483939
 H   1.36916464   1.66975662   1.11889650
 H   3.72293776   2.31917368   1.51800296
 H   5.52150329   0.61805351   1.25321742
 H   4.97276114  -1.63586266   0.37891657
 H   3.37141731  -3.23815105  -0.58063579
 H   1.04886423  -3.77326551  -1.34325562
 H  -3.50661918  -2.28446451   1.92062918
 H  -5.39861295  -0.68300820   1.63250351
 H  -5.00010233   1.52242891   0.57272037
 H  -3.49487805   3.12854943  -0.55230172
 H  -1.25463703   3.71656416  -1.42927826
 H   0.94612029   3.03059162  -1.74205264
 H  -1.24588696  -1.82095766  -2.21147808
 H  -1.71157800  -1.85139551  -0.57729605
 H   1.74683743   1.79424833  -0.54984005
 38
 Energy -920.6805918773 Gradient 0.00695184  HoF 392.74 kcal
 C  -2.08054393  -1.04732884   0.88201041
 C  -1.83056556   0.20421439   0.22660020
 C  -0.55536634   0.51678239  -0.34914332
 C   0.52950013  -0.49567177  -0.37783671
 C   1.84153355  -0.22163981   0.09403012
 C   2.16718227   1.10444413   0.61838925
 C   3.50618095   1.35495611   1.05897051
 C   4.50644534   0.39725495   0.93077074
 C   4.18974066  -0.86435306   0.43295557
 C   2.87582748  -1.19886934  -0.00598801
 C   2.58648408  -2.48578873  -0.52469098
 C   1.30586674  -2.78727310  -0.95216369
 C   0.34077286  -1.78443698  -0.87780937
 C  -3.35115856  -1.34485292   1.38328758
 C  -4.41174396  -0.43345663   1.24102551
 C  -4.18478559   0.79534112   0.64621139
 C  -2.90992378   1.14442488   0.12549109
 C  -2.67429385   2.40645114  -0.48178193
 C  -1.42929037   2.73354655  -0.97191897
 C  -0.38393925   1.78769069  -0.91270488
 O   0.86991483   2.09003486  -1.44169312
 O  -1.00580917  -2.18180747  -1.31327240
 H  -1.23350638  -1.65518723   1.23034744
 H   1.37802643   1.58150982   1.23459117
 H   3.73569206   2.32755783   1.50608003
 H   5.52626482   0.61889140   1.25282754
 H   4.97087738  -1.62994773   0.37192649
 H   3.37527880  -3.23955294  -0.58778143
 H   1.04854935  -3.77356944  -1.34532858
 H  -3.51091852  -2.28441621   1.91936242
 H  -5.40049636  -0.68177412   1.63237985
 H  -4.99777673   1.52358127   0.57050982
 H  -3.49350724   3.12688945  -0.55400920
 H  -1.25573799   3.71214368  -1.43067521
 H   0.89264263   3.01616465  -1.76922913
 H  -1.24675092  -1.80895727  -2.19880820
 H  -1.71519776  -1.83285385  -0.54159268
 H   1.94273353   1.76533496  -0.32624271
 38
 Energy -920.6847087479 Gradient 0.00877829  HoF 390.15 kcal
 C  -2.07747247  -1.06133068   0.85804133
 C  -1.82509234   0.21113654   0.22466643
 C  -0.55315754   0.52011186  -0.34861235
 C   0.53050375  -0.49557715  -0.37751248
 C   1.83892809  -0.22435935   0.09062043
 C   2.17175527   1.10570016   0.62982635
 C   3.52187933   1.35143863   1.07267038
 C   4.51359678   0.39865264   0.93529416
 C   4.18460294  -0.86275462   0.43068548
 C   2.87254494  -1.20166612  -0.00624010
 C   2.58729244  -2.48945990  -0.52683134
 C   1.30544654  -2.78727949  -0.95240178
 C   0.33006305  -1.78856094  -0.88225650
 C  -3.35769242  -1.34636676   1.38023174
 C  -4.41212045  -0.43738588   1.24246081
 C  -4.18090899   0.79440707   0.64456091
 C  -2.90777288   1.14430809   0.12546779
 C  -2.67337331   2.40728574  -0.48133478
 C  -1.43071390   2.73184272  -0.97113491
 C  -0.37656089   1.79208178  -0.91950192
 O   0.84520901   2.09689886  -1.45896126
 O  -1.00011268  -2.17962595  -1.30109813
 H  -1.22999093  -1.62434792   1.27950766
 H   1.39876776   1.52259549   1.30676765
 H   3.75303085   2.33215216   1.50180699
 H   5.53797106   0.61322582   1.24721362
 H   4.96672059  -1.62747533   0.36298001
 H   3.37727100  -3.24197913  -0.59229594
 H   1.04581593  -3.77219953  -1.34787606
 H  -3.51627451  -2.28755572   1.91438154
 H  -5.40130258  -0.68139377   1.63526277
 H  -4.99458202   1.52271141   0.56866119
 H  -3.49330476   3.12672570  -0.55512165
 H  -1.26020026   3.71004796  -1.43236700
 H   0.83272495   3.00355837  -1.83502313
 H  -1.24561143  -1.78605174  -2.17305033
 H  -1.77501396  -1.77218748  -0.38359581
 H   2.03816203   1.81316862  -0.24957628
 38
 Energy -920.6970852726 Gradient 0.01041519  HoF 382.39 kcal
 C  -2.07253550  -1.07918762   0.83457121
 C  -1.81626903   0.22402569   0.22343008
 C  -0.55252690   0.51974130  -0.34747475
 C   0.53383610  -0.49835924  -0.37775833
 C   1.83852243  -0.22089924   0.08809412
 C   2.17789686   1.10598051   0.64117750
 C   3.53365607   1.34754423   1.08544622
 C   4.52048738   0.39636346   0.93858158
 C   4.18168471  -0.86389649   0.42849913
 C   2.87295149  -1.20179450  -0.00577600
 C   2.58551492  -2.49111630  -0.52745809
 C   1.30549625  -2.78559848  -0.95064952
 C   0.31059546  -1.79370983  -0.89089140
 C  -3.37014465  -1.34697485   1.38195150
 C  -4.41268609  -0.44356994   1.24667831
 C  -4.17419834   0.79344458   0.64251023
 C  -2.90339080   1.14751738   0.12639409
 C  -2.67561871   2.41085593  -0.48063778
 C  -1.43415518   2.73339164  -0.97209392
 C  -0.38053852   1.79532905  -0.92564942
 O   0.82999243   2.10187859  -1.47355132
 O  -0.97971080  -2.18175954  -1.30127507
 H  -1.23083766  -1.55121393   1.37304122
 H   1.41444664   1.50823996   1.33649361
 H   3.76589986   2.32817490   1.51332336
 H   5.54839761   0.60514684   1.24248689
 H   4.96275095  -1.62897412   0.35415483
 H   3.37780683  -3.24139188  -0.59448817
 H   1.04387331  -3.76804213  -1.35086789
 H  -3.52828512  -2.29607146   1.90304092
 H  -5.40419262  -0.68039883   1.63784957
 H  -4.99040925   1.51982773   0.56397458
 H  -3.49598053   3.12934565  -0.55563833
 H  -1.26528637   3.71154335  -1.43389172
 H   0.80549138   2.99452771  -1.88201859
 H  -1.23609544  -1.75370713  -2.14740063
 H  -1.93280457  -1.73990483  -0.13732716
 H   2.03579022   1.82514358  -0.22454454
 38
 Energy -920.7029864433 Gradient 0.01338293  HoF 378.68 kcal
 C  -2.07577031  -1.08586821   0.84165160
 C  -1.81107767   0.22808545   0.22029903
 C  -0.55255507   0.51919444  -0.34796606
 C   0.53644232  -0.49928314  -0.37978039
 C   1.83800828  -0.21865591   0.08695986
 C   2.18314258   1.10809557   0.65187293
 C   3.54656625   1.34195789   1.09907052
 C   4.52754908   0.39211354   0.94302951
 C   4.18036901  -0.86659206   0.42508792
 C   2.87347561  -1.20063608  -0.00496411
 C   2.58340324  -2.49122955  -0.52525808
 C   1.30605791  -2.78498871  -0.94624114
 C   0.30188612  -1.79739950  -0.89813634
 C  -3.38731187  -1.34329609   1.39701148
 C  -4.41964307  -0.44405461   1.25297748
 C  -4.16696884   0.79315219   0.64127573
 C  -2.89822006   1.15223294   0.12919658
 C  -2.67983492   2.41708652  -0.47884594
 C  -1.44053523   2.73788523  -0.97528249
 C  -0.38641327   1.79977716  -0.93524236
 O   0.81207847   2.10412353  -1.49040766
 O  -0.94642742  -2.19414360  -1.33007523
 H  -1.24697848  -1.47671695   1.46124027
 H   1.43245625   1.48738569   1.37377291
 H   3.78014684   2.31974877   1.53300820
 H   5.55802064   0.59371133   1.24299450
 H   4.95945311  -1.63317258   0.34370242
 H   3.37701624  -3.23982274  -0.59655726
 H   1.04608007  -3.76487976  -1.35369595
 H  -3.54940454  -2.30257284   1.89876073
 H  -5.41715401  -0.67299021   1.63342944
 H  -4.98417263   1.51800523   0.55450856
 H  -3.50169193   3.13434116  -0.55072475
 H  -1.27214822   3.71562757  -1.43818358
 H   0.78068875   2.98654823  -1.92024390
 H  -1.25156400  -1.66343955  -2.09619807
 H  -2.01739786  -1.81870626  -0.02250806
 H   2.05245306   1.83900720  -0.19024828
 38
 Energy -920.7076882003 Gradient 0.00688408  HoF 375.73 kcal
 C  -2.08175594  -1.09023785   0.85925230
 C  -1.81195306   0.22205917   0.21629477
 C  -0.55452796   0.51852657  -0.35187978
 C   0.53918412  -0.49662723  -0.38358658
 C   1.83883354  -0.21474176   0.08647968
 C   2.18979033   1.10994045   0.66500912
 C   3.55978467   1.33367483   1.11550312
 C   4.53637568   0.38424484   0.94894855
 C   4.18109000  -0.87012458   0.42112717
 C   2.87405149  -1.19881948  -0.00383458
 C   2.58296323  -2.49159281  -0.52015075
 C   1.30925412  -2.78785726  -0.94029790
 C   0.30653684  -1.79809962  -0.90467827
 C  -3.40339145  -1.33709785   1.41591191
 C  -4.43008617  -0.43752363   1.25986723
 C  -4.16399597   0.79571563   0.64141811
 C  -2.89543444   1.15374553   0.13233721
 C  -2.68435915   2.42170619  -0.47452488
 C  -1.44945164   2.74245591  -0.97988794
 C  -0.39660697   1.80208102  -0.94642985
 O   0.79293190   2.10415737  -1.51229589
 O  -0.91294780  -2.20463882  -1.37405815
 H  -1.26633128  -1.42678967   1.52887831
 H   1.44978505   1.46641596   1.40941965
 H   3.79556138   2.30677369   1.55851441
 H   5.56874512   0.57831869   1.24731200
 H   4.95699077  -1.63887471   0.33126925
 H   3.37786132  -3.23855782  -0.59296801
 H   1.05112012  -3.76542058  -1.35419518
 H  -3.57058035  -2.29623350   1.91666282
 H  -5.43306448  -0.65820038   1.63085992
 H  -4.97872901   1.52236603   0.54664388
 H  -3.50800617   3.13776594  -0.53785384
 H  -1.28220935   3.71982169  -1.44414651
 H   0.75380341   2.97808813  -1.95861914
 H  -1.30794882  -1.52891909  -1.96671263
 H  -1.99477163  -1.87288908   0.04605067
 H   2.05218449   1.85858537  -0.15898541
 38
 Energy -920.7113390665 Gradient 0.00580779  HoF 373.44 kcal
 C  -2.08449906  -1.09371667   0.87920194
 C  -1.81478517   0.21465244   0.21274067
 C  -0.55970429   0.51480497  -0.35878793
 C   0.54384483  -0.49319607  -0.38766854
 C   1.84059669  -0.21055095   0.08724931
 C   2.19570695   1.11139567   0.67798150
 C   3.57171120   1.32424197   1.13181965
 C   4.54436691   0.37519068   0.95674275
 C   4.18310439  -0.87474814   0.41798513
 C   2.87595824  -1.19698104  -0.00195943
 C   2.58441389  -2.49292813  -0.51303909
 C   1.31531124  -2.79174896  -0.93654713
 C   0.31446453  -1.79692547  -0.91538227
 C  -3.41742661  -1.32908372   1.43271933
 C  -4.43916404  -0.42864947   1.26852655
 C  -4.16541698   0.80128161   0.64299971
 C  -2.89659259   1.15164980   0.13433999
 C  -2.68908284   2.42248164  -0.46862581
 C  -1.45960671   2.74385469  -0.98481190
 C  -0.40848039   1.80088611  -0.96041508
 O   0.77388764   2.09903662  -1.53558216
 O  -0.88105196  -2.19795745  -1.42078695
 H  -1.28811897  -1.37239432   1.59930138
 H   1.46577809   1.44447672   1.44346950
 H   3.80967162   2.29212066   1.58501381
 H   5.57773205   0.56229644   1.25605385
 H   4.95601794  -1.64550454   0.31991117
 H   3.38007329  -3.23968707  -0.57934605
 H   1.05856403  -3.76901125  -1.35206300
 H  -3.58823247  -2.28213636   1.94407410
 H  -5.44411097  -0.64137740   1.63906467
 H  -4.97617494   1.53210630   0.54531367
 H  -3.51343091   3.13872903  -0.52087400
 H  -1.29469321   3.72158116  -1.44912129
 H   0.73220964   2.96913819  -1.98929328
 H  -1.35893352  -1.43837023  -1.82048480
 H  -1.96832498  -1.91515837   0.12480391
 H   2.05031384   1.87399181  -0.12537062
 38
 Energy -920.7137198885 Gradient 0.00391273  HoF 371.95 kcal
 C  -2.08673512  -1.09351605   0.90492072
 C  -1.81824873   0.20692064   0.21084234
 C  -0.56583460   0.50907858  -0.36647587
 C   0.54984854  -0.48970065  -0.39138180
 C   1.84328158  -0.20696339   0.09023202
 C   2.20179673   1.11168661   0.69318348
 C   3.58290861   1.31440160   1.14933743
 C   4.55196289   0.36476732   0.96787889
 C   4.18598051  -0.88029116   0.41832729
 C   2.87847997  -1.19620412   0.00151610
 C   2.58686376  -2.49446382  -0.50519286
 C   1.32263057  -2.79243997  -0.93879527
 C   0.32650071  -1.79101406  -0.93217058
 C  -3.43000746  -1.31995578   1.45125143
 C  -4.44787466  -0.41829855   1.28139362
 C  -4.16810094   0.80724903   0.64811338
 C  -2.89953874   1.14819641   0.13623188
 C  -2.69499006   2.42079575  -0.46383689
 C  -1.47106172   2.74106730  -0.99207037
 C  -0.42257120   1.79468281  -0.97767998
 O   0.75357941   2.08672786  -1.56278360
 O  -0.85230687  -2.17665930  -1.46839448
 H  -1.31231429  -1.31351252   1.66972690
 H   1.48168942   1.42181151   1.47780189
 H   3.82340696   2.27729877   1.61158824
 H   5.58581545   0.54552159   1.26943091
 H   4.95608707  -1.65283261   0.31304023
 H   3.38154483  -3.24323133  -0.55953328
 H   1.06669284  -3.76994860  -1.35422010
 H  -3.60438776  -2.26779519   1.97118893
 H  -5.45359660  -0.62414457   1.65382078
 H  -4.97435606   1.54286563   0.54901622
 H  -3.51881870   3.13840185  -0.50445514
 H  -1.30812729   3.71909962  -1.45639520
 H   0.71113588   2.95432788  -2.02128327
 H  -1.37216285  -1.39423072  -1.75625379
 H  -1.93181185  -1.94580360   0.19617783
 H   2.04592034   1.88977239  -0.09201882
 38
 Energy -920.7153171143 Gradient 0.00255244  HoF 370.95 kcal
 C  -2.08693643  -1.08916053   0.93069568
 C  -1.82080181   0.20262293   0.21445512
 C  -0.57179895   0.50387371  -0.37119545
 C   0.55585377  -0.48535226  -0.39408577
 C   1.84587193  -0.20445805   0.09609179
 C   2.20659066   1.11077475   0.70952087
 C   3.59156549   1.30557288   1.16707504
 C   4.55749102   0.35429801   0.98308965
 C   4.18805347  -0.88695845   0.42548336
 C   2.88054429  -1.19660343   0.00797799
 C   2.58895570  -2.49484905  -0.49978389
 C   1.33001405  -2.78782285  -0.94971480
 C   0.33886683  -1.78033994  -0.95359686
 C  -3.43783824  -1.31204392   1.47008570
 C  -4.45315545  -0.40891396   1.29884679
 C  -4.16999425   0.81269825   0.65819233
 C  -2.90273902   1.14547155   0.14026959
 C  -2.70134893   2.41689590  -0.46326482
 C  -1.48285743   2.73371524  -1.00482246
 C  -0.43646546   1.78447113  -0.99643397
 O   0.73425660   2.06679781  -1.59325907
 O  -0.82916967  -2.14959035  -1.51545713
 H  -1.33182756  -1.26381364   1.72724716
 H   1.49449345   1.40179040   1.50922518
 H   3.83441599   2.26476853   1.63579047
 H   5.59136323   0.52974669   1.28772959
 H   4.95560549  -1.66150500   0.31631141
 H   3.38158258  -3.24654366  -0.54304059
 H   1.07481279  -3.76349998  -1.36988661
 H  -3.61391959  -2.25601573   1.99654646
 H  -5.45882618  -0.60953107   1.67433041
 H  -4.97310924   1.55171565   0.55832802
 H  -3.52447054   3.13573130  -0.49609245
 H  -1.32211881   3.71005754  -1.47335422
 H   0.69229283   2.93097641  -2.05815793
 H  -1.36141854  -1.35913973  -1.75438576
 H  -1.89867057  -1.95667730   0.25557280
 H   2.04050270   1.90039165  -0.05931946
 38
 Energy -920.7164536947 Gradient 0.00173762  HoF 370.23 kcal
 C  -2.08345947  -1.08380449   0.95255969
 C  -1.82075882   0.20226281   0.22260929
 C  -0.57586548   0.50107002  -0.37222499
 C   0.55978562  -0.48142913  -0.39508498
 C   1.84634491  -0.20361390   0.10426499
 C   2.20802421   1.10925269   0.72520447
 C   3.59536633   1.29858737   1.18466454
 C   4.55832488   0.34454288   1.00310605
 C   4.18668964  -0.89441955   0.44043924
 C   2.88038483  -1.19812163   0.01708538
 C   2.58957416  -2.49318186  -0.49983076
 C   1.33642992  -2.77871000  -0.96954210
 C   0.34821157  -1.76774836  -0.97619822
 C  -3.43793929  -1.30562101   1.48964286
 C  -4.45200865  -0.40137057   1.32026418
 C  -4.16902465   0.81742261   0.67314612
 C  -2.90410917   1.14485623   0.14719858
 C  -2.70706378   2.41149273  -0.46799526
 C  -1.49412906   2.72297648  -1.02480950
 C  -0.44792176   1.77321229  -1.01555452
 O   0.71806601   2.04263024  -1.62473159
 O  -0.81105594  -2.12125739  -1.56034124
 H  -1.33906172  -1.23196574   1.76497660
 H   1.50110983   1.38776778   1.53421299
 H   3.84005775   2.25605715   1.65589778
 H   5.59167186   0.51574562   1.31197649
 H   4.95196980  -1.67122956   0.33149864
 H   3.38008047  -3.24746985  -0.53669459
 H   1.08395696  -3.75008199  -1.40117575
 H  -3.61402349  -2.24784998   2.01918040
 H  -5.45673275  -0.59900552   1.69994295
 H  -4.97108239   1.55757328   0.57313701
 H  -3.53023166   3.13038728  -0.49889204
 H  -1.33773919   3.69454500  -1.50451803
 H   0.67780812   2.90151569  -2.09937346
 H  -1.35065928  -1.32614511  -1.76470421
 H  -1.87663222  -1.95984672   0.29476951
 H   2.03559765   1.90660137  -0.03387432
 38
 Energy -920.7173160763 Gradient 0.00127246  HoF 369.69 kcal
 C  -2.07581347  -1.07888021   0.97019024
 C  -1.81824737   0.20369633   0.23140664
 C  -0.57806422   0.49997156  -0.37253271
 C   0.56174404  -0.47840698  -0.39570607
 C   1.84439468  -0.20406801   0.11303700
 C   2.20518212   1.10752665   0.73886068
 C   3.59296272   1.29290301   1.20284893
 C   4.55308381   0.33512624   1.02830534
 C   4.18127222  -0.90218654   0.46093220
 C   2.87770318  -1.20021640   0.02678273
 C   2.58919734  -2.48987861  -0.50539206
 C   1.34209034  -2.76736314  -0.99536948
 C   0.35475026  -1.75516081  -0.99850993
 C  -3.43058032  -1.30005387   1.51035197
 C  -4.44394670  -0.39451253   1.34566565
 C  -4.16416802   0.82180441   0.69146564
 C  -2.90306169   1.14516746   0.15483741
 C  -2.71162360   2.40488328  -0.47673453
 C  -1.50465436   2.71036838  -1.04998857
 C  -0.45667217   1.76234374  -1.03499627
 O   0.70560857   2.01959718  -1.65480857
 O  -0.79788979  -2.09462040  -1.60062201
 H  -1.33521811  -1.21185892   1.78909541
 H   1.50003118   1.37905546   1.55204079
 H   3.83874518   2.24998129   1.67432970
 H   5.58504645   0.50262425   1.34380224
 H   4.94507631  -1.68087854   0.35506987
 H   3.37832528  -3.24573894  -0.53999356
 H   1.09366806  -3.73281843  -1.44236943
 H  -3.60538684  -2.24122451   2.04223164
 H  -5.44671467  -0.58993581   1.73166643
 H  -4.96668578   1.56162114   0.59250910
 H  -3.53569047   3.12273924  -0.50882417
 H  -1.35430147   3.67526411  -1.54478851
 H   0.66534837   2.87134178  -2.14209528
 H  -1.34268319  -1.29659246  -1.77779302
 H  -1.85961366  -1.95836209   0.32251302
 H   2.03046047   1.90885647  -0.01446277
 38
 Energy -920.7180293868 Gradient 0.00100934  HoF 369.24 kcal
 C  -2.06481350  -1.07380108   0.98501445
 C  -1.81399043   0.20587059   0.23859036
 C  -0.57922120   0.49958849  -0.37535350
 C   0.56253896  -0.47634578  -0.39875834
 C   1.84078197  -0.20519175   0.11986943
 C   2.19866378   1.10543515   0.75039805
 C   3.58482682   1.28707880   1.22329535
 C   4.54257747   0.32554317   1.05825676
 C   4.17301754  -0.90978637   0.48402401
 C   2.87361657  -1.20231449   0.03514236
 C   2.58871617  -2.48572037  -0.51458159
 C   1.34748564  -2.75592456  -1.02336610
 C   0.35950621  -1.74418922  -1.02051222
 C  -3.41736287  -1.29374640   1.53315678
 C  -4.43058619  -0.38716439   1.37471233
 C  -4.15638002   0.82598905   0.71146745
 C  -2.90035758   1.14570669   0.16150507
 C  -2.71552118   2.39763852  -0.48779525
 C  -1.51450810   2.69759257  -1.07681556
 C  -0.46360713   1.75274483  -1.05496507
 O   0.69586572   2.00034821  -1.68260186
 O  -0.78831389  -2.07198369  -1.63586795
 H  -1.32284599  -1.19760020   1.80418798
 H   1.49125336   1.37311470   1.56296865
 H   3.83040782   2.24381414   1.69553098
 H   5.57212108   0.48935422   1.38349747
 H   4.93611673  -1.68975324   0.38261558
 H   3.37737343  -3.24210507  -0.54885887
 H   1.10401065  -3.71525918  -1.48599210
 H  -3.58948423  -2.23363508   2.06816174
 H  -5.43027439  -0.58032866   1.76978071
 H  -4.96019200   1.56468190   0.61447635
 H  -3.54097641   3.11382675  -0.52203223
 H  -1.37102375   3.65563361  -1.58669555
 H   0.65576403   2.84592187  -2.18048681
 H  -1.33706224  -1.27215156  -1.79131819
 H  -1.84651332  -1.95614972   0.34174138
 H   2.02635687   1.90929143  -0.00087550
 38
 Energy -920.7186168577 Gradient 0.00084251  HoF 368.88 kcal
 C  -2.05179688  -1.06848257   0.99719475
 C  -1.80914766   0.20788534   0.24250914
 C  -0.57998279   0.49921619  -0.38156436
 C   0.56287338  -0.47465095  -0.40508494
 C   1.83640405  -0.20653426   0.12379396
 C   2.18971869   1.10283388   0.76002678
 C   3.57218964   1.28031324   1.24676554
 C   4.52821551   0.31553567   1.09207970
 C   4.16316876  -0.91681870   0.50774338
 C   2.86911503  -1.20408260   0.04125923
 C   2.58884293  -2.48124692  -0.52565921
 C   1.35311634  -2.74543569  -1.05098874
 C   0.36358269  -1.73505924  -1.04224143
 C  -3.39989597  -1.28602767   1.55824638
 C  -4.41347162  -0.37880875   1.40671297
 C  -4.14680144   0.83016531   0.73208790
 C  -2.89702337   1.14601306   0.16636796
 C  -2.71942907   2.39039237  -0.49979640
 C  -1.52410574   2.68583349  -1.10303436
 C  -0.46979736   1.74478570  -1.07493798
 O   0.68765235   1.98561074  -1.70801417
 O  -0.78070181  -2.05456873  -1.66700204
 H  -1.30430172  -1.18569385   1.81240495
 H   1.47642740   1.36837972   1.56818354
 H   3.81593848   2.23600328   1.72204107
 H   5.55424296   0.47544467   1.43016060
 H   4.92629114  -1.69739627   0.41123231
 H   3.37755006  -3.23758694  -0.56007271
 H   1.11466948  -3.69932551  -1.52732539
 H  -3.56777170  -2.22364425   2.09854096
 H  -5.40900866  -0.56915438   1.81349109
 H  -4.95235053   1.56734230   0.63784982
 H  -3.54658419   3.10455921  -0.53589305
 H  -1.38745562   3.63760640  -1.62630901
 H   0.64750682   2.82639956  -2.21389020
 H  -1.33343947  -1.25434792  -1.80523081
 H  -1.83550261  -1.95303704   0.35735637
 H   2.02369287   1.90843665   0.00960230
 38
 Energy -920.7191373214 Gradient 0.00072000  HoF 368.55 kcal
 C  -2.03774589  -1.06320684   1.00719991
 C  -1.80411099   0.20958507   0.24378636
 C  -0.58062704   0.49882982  -0.39031560
 C   0.56297707  -0.47340886  -0.41411413
 C   1.83167063  -0.20785909   0.12505395
 C   2.17922624   1.09984718   0.76811027
 C   3.55631805   1.27253980   1.27267089
 C   4.51120127   0.30518519   1.12839342
 C   4.15250149  -0.92323430   0.53115219
 C   2.86471251  -1.20534951   0.04535861
 C   2.58985085  -2.47662323  -0.53772105
 C   1.35924978  -2.73606820  -1.07755583
 C   0.36741197  -1.72785043  -1.06350906
 C  -3.37973823  -1.27698026   1.58484146
 C  -4.39391069  -0.36931797   1.44084702
 C  -4.13619902   0.83432334   0.75269035
 C  -2.89362623   1.14584005   0.16943113
 C  -2.72356256   2.38318676  -0.51204013
 C  -1.53351756   2.67528420  -1.12768140
 C  -0.47554938   1.73829791  -1.09448246
 O   0.68014314   1.97500191  -1.73152852
 O  -0.77398910  -2.04165334  -1.69503536
 H  -1.28182606  -1.17558984   1.81515687
 H   1.45725075   1.36460271   1.56868474
 H   3.79680423   2.22638170   1.75325139
 H   5.53273503   0.46095343   1.48171011
 H   4.91617499  -1.70387007   0.43958742
 H   3.37904195  -3.23247179  -0.57226548
 H   1.12595365  -3.68523077  -1.56575753
 H  -3.54223713  -2.21158528   2.13195507
 H  -5.38429621  -0.55613877   1.86163433
 H  -4.94346044   1.57001228   0.66163609
 H  -3.55255840   3.09516809  -0.54941993
 H  -1.40327641   3.62164679  -1.66233554
 H   0.63900652   2.81239520  -2.24293894
 H  -1.33117822  -1.24212442  -1.81880352
 H  -1.82768928  -1.95073105   0.36889382
 H   2.02308489   1.90737483   0.01727319
 38
 Energy -920.7195907254 Gradient 0.00062956  HoF 368.26 kcal
 C  -2.02343802  -1.05818642   1.01521750
 C  -1.79893817   0.21116966   0.24356072
 C  -0.58127224   0.49840036  -0.40076296
 C   0.56294135  -0.47247955  -0.42490204
 C   1.82671529  -0.20917731   0.12463240
 C   2.16785194   1.09657445   0.77518154
 C   3.53831378   1.26396183   1.29998430
 C   4.49247036   0.29453391   1.16577711
 C   4.14134777  -0.92918268   0.55389658
 C   2.86039512  -1.20621604   0.04811151
 C   2.59152224  -2.47185610  -0.55020918
 C   1.36579037  -2.72763459  -1.10293414
 C   0.37122288  -1.72200321  -1.08435814
 C  -3.35792447  -1.26686575   1.61226473
 C  -4.37275925  -0.35883393   1.47605523
 C  -4.12496178   0.83864885   0.77312875
 C  -2.89010104   1.14556299   0.17169870
 C  -2.72784542   2.37623214  -0.52401399
 C  -1.54292780   2.66557674  -1.15113591
 C  -0.48116054   1.73285091  -1.11392567
 O   0.67331596   1.96708320  -1.75336014
 O  -0.76785578  -2.03204190  -1.72088337
 H  -1.25672941  -1.16882557   1.81307547
 H   1.43552462   1.36150373   1.56615196
 H   3.77454000   2.21535668   1.78746394
 H   5.50882312   0.44594585   1.53556311
 H   4.90570889  -1.70966136   0.46693799
 H   3.38161017  -3.22676316  -0.58492661
 H   1.13772984  -3.67254801  -1.60169374
 H  -3.51431664  -2.19778436   2.16736032
 H  -5.35729442  -0.54151478   1.91213364
 H  -4.93414406   1.57263780   0.68539440
 H  -3.55873301   3.08598139  -0.56219429
 H  -1.41936529   3.60723714  -1.69551101
 H   0.63153681   2.80143226  -2.26964574
 H  -1.32953982  -1.23389416  -1.83262892
 H  -1.82335642  -1.94780527   0.37705700
 H   2.02409343   1.90578106   0.02375986
 38
 Energy -920.7199860783 Gradient 0.00055446  HoF 368.02 kcal
 C  -2.00886667  -1.05316855   1.02179541
 C  -1.79379759   0.21267951   0.24220368
 C  -0.58196686   0.49795394  -0.41219352
 C   0.56288649  -0.47162613  -0.43665696
 C   1.82169442  -0.21041580   0.12322120
 C   2.15593217   1.09317967   0.78165520
 C   3.51891725   1.25499510   1.32788479
 C   4.47253214   0.28382751   1.20341918
 C   4.12983481  -0.93476272   0.57613862
 C   2.85620368  -1.20681693   0.05005994
 C   2.59369914  -2.46709411  -0.56255427
 C   1.37259472  -2.71981093  -1.12709130
 C   0.37511791  -1.71695778  -1.10470353
 C  -3.33471654  -1.25626424   1.63952394
 C  -4.35050062  -0.34811962   1.51168910
 C  -4.11330729   0.84290309   0.79364158
 C  -2.88664297   1.14523507   0.17366032
 C  -2.73221321   2.36949368  -0.53523777
 C  -1.55235935   2.65651199  -1.17327450
 C  -0.48674573   1.72806071  -1.13293083
 O   0.66629560   1.96078711  -1.77481168
 O  -0.76179246  -2.02450491  -1.74549201
 H  -1.23029678  -1.16344982   1.80792776
 H   1.41244407   1.35872125   1.56176474
 H   3.75021325   2.20356783   1.82313389
 H   5.48318498   0.43078356   1.59025753
 H   4.89517089  -1.71478340   0.49375536
 H   3.38483602  -3.22092724  -0.59722832
 H   1.14970136  -3.66099278  -1.63517615
 H  -3.48432416  -2.18328650   2.20296421
 H  -5.32855789  -0.52646809   1.96383384
 H  -4.92439857   1.57522747   0.70961621
 H  -3.56492518   3.07712191  -0.57369722
 H  -1.43517638   3.59387214  -1.72636104
 H   0.62283614   2.79186020  -2.29623742
 H  -1.32718725  -1.22774434  -1.84804962
 H  -1.82050770  -1.94519047   0.38263095
 H   2.02571974   1.90422872   0.02930788
 38
 Energy -920.720356129 Gradient 0.00048527  HoF 367.78 kcal
 C  -1.99454360  -1.04864498   1.02786887
 C  -1.78860932   0.21397611   0.24069158
 C  -0.58268405   0.49740023  -0.42378253
 C   0.56278775  -0.47089419  -0.44873679
 C   1.81656470  -0.21155623   0.12137495
 C   2.14361585   1.08987618   0.78769047
 C   3.49845889   1.24594595   1.35592071
 C   4.45161927   0.27321058   1.24106078
 C   4.11800597  -0.93998312   0.59808081
 C   2.85205646  -1.20712943   0.05176498
 C   2.59622218  -2.46220044  -0.57448679
 C   1.37977927  -2.71229065  -1.15036173
 C   0.37922825  -1.71236407  -1.12473095
 C  -3.31172691  -1.24562160   1.66642333
 C  -4.32743559  -0.33633476   1.54705828
 C  -4.10090010   0.84798448   0.81429696
 C  -2.88275959   1.14503337   0.17559873
 C  -2.73631424   2.36307952  -0.54596183
 C  -1.56167026   2.64774786  -1.19494966
 C  -0.49250038   1.72330408  -1.15200958
 O   0.65917058   1.95423446  -1.79615185
 O  -0.75539905  -2.01807411  -1.76965848
 H  -1.20429963  -1.15887627   1.80210420
 H   1.38864245   1.35633582   1.55625126
 H   3.72439328   2.19150542   1.85931662
 H   5.45616589   0.41564156   1.64514913
 H   4.88433904  -1.71947007   0.52021604
 H   3.38854955  -3.21479747  -0.60888904
 H   1.16216795  -3.64995946  -1.66716203
 H  -3.45494251  -2.16873130   2.23784035
 H  -5.29881999  -0.50977481   2.01525498
 H  -4.91364936   1.57893849   0.73438682
 H  -3.57076184   3.06870601  -0.58404411
 H  -1.45060494   3.58095118  -1.75623177
 H   0.61380242   2.77842103  -2.32820189
 H  -1.32481530  -1.22320254  -1.86397720
 H  -1.81830241  -1.94255367   0.38813074
 H   2.02778059   1.90258248   0.03469403
 38
 Energy -920.7206411937 Gradient 0.00041845  HoF 367.60 kcal
 C  -1.98092703  -1.04420492   1.03344284
 C  -1.78368664   0.21482727   0.23844980
 C  -0.58363489   0.49598512  -0.43614621
 C   0.56275193  -0.47064621  -0.46118137
 C   1.81131174  -0.21282805   0.11927382
 C   2.13072918   1.08624257   0.79388194
 C   3.47712367   1.23680338   1.38380584
 C   4.42997846   0.26282081   1.27818949
 C   4.10594814  -0.94496104   0.61974430
 C   2.84801695  -1.20735258   0.05341672
 C   2.59922478  -2.45733399  -0.58603640
 C   1.38758706  -2.70518091  -1.17309208
 C   0.38378907  -1.70844934  -1.14474457
 C  -3.28884229  -1.23408236   1.69309935
 C  -4.30425480  -0.32342848   1.58237161
 C  -4.08804883   0.85400343   0.83513995
 C  -2.87868761   1.14505512   0.17764638
 C  -2.73987607   2.35708708  -0.55568321
 C  -1.57046378   2.63902092  -1.21543019
 C  -0.49813709   1.71804147  -1.17093538
 O   0.65159603   1.94786964  -1.81836291
 O  -0.74836689  -2.01263557  -1.79394738
 H  -1.17902870  -1.15463723   1.79537115
 H   1.36452966   1.35279801   1.55102919
 H   3.69727723   2.17928024   1.89545567
 H   5.42813182   0.40088215   1.69928809
 H   4.87355285  -1.72366723   0.54649974
 H   3.39289177  -3.20855103  -0.61990491
 H   1.17553640  -3.63954149  -1.69813586
 H  -3.42567868  -2.15303788   2.27271810
 H  -5.26864574  -0.49134589   2.06676350
 H  -4.90192666   1.58417871   0.75976096
 H  -3.57576211   3.06105766  -0.59302626
 H  -1.46547331   3.56813144  -1.78461777
 H   0.60545243   2.77393211  -2.34744732
 H  -1.32217242  -1.21987371  -1.87914126
 H  -1.81753009  -1.94077638   0.39341705
 H   2.02867758   1.90110371   0.04085225
 38
 Energy -920.7208910408 Gradient 0.00035813  HoF 367.45 kcal
 C  -1.96736082  -1.03981246   1.03833627
 C  -1.77877317   0.21574081   0.23606822
 C  -0.58474088   0.49443932  -0.44885031
 C   0.56260139  -0.47065843  -0.47406008
 C   1.80572396  -0.21440763   0.11716824
 C   2.11719751   1.08229407   0.80002776
 C   3.45477016   1.22752603   1.41144434
 C   4.40749236   0.25257782   1.31475594
 C   4.09351536  -0.94977275   0.64116873
 C   2.84383786  -1.20768699   0.05523650
 C   2.60262554  -2.45258430  -0.59714484
 C   1.39603875  -2.69830966  -1.19554821
 C   0.38879120  -1.70488475  -1.16504597
 C  -3.26560031  -1.22253969   1.71907725
 C  -4.28054762  -0.31040614   1.61740214
 C  -4.07484213   0.86027229   0.85631288
 C  -2.87450794   1.14530219   0.18017250
 C  -2.74317411   2.35173231  -0.56393906
 C  -1.57906133   2.63104766  -1.23431795
 C  -0.50395072   1.71312305  -1.18944071
 O   0.64362380   1.94191506  -1.84053784
 O  -0.74050667  -2.00804339  -1.81892404
 H  -1.15355883  -1.15165619   1.78711913
 H   1.33985141   1.34929305   1.54541375
 H   3.66877891   2.16686951   1.93137395
 H   5.39904196   0.38648191   1.75248935
 H   4.86246187  -1.72757210   0.57244695
 H   3.39778196  -3.20227617  -0.63020641
 H   1.18978287  -3.62936380  -1.72872904
 H  -3.39583419  -2.13742515   2.30656556
 H  -5.23763968  -0.47280828   2.11789812
 H  -4.88965606   1.58990504   0.78591178
 H  -3.58026299   3.05437392  -0.59982752
 H  -1.47986184   3.55648225  -1.81050012
 H   0.59668225   2.76786172  -2.36970491
 H  -1.31893030  -1.21787491  -1.89639670
 H  -1.81780011  -1.93846382   0.39789393
 H   2.02918692   1.89899362   0.04712629
 38
 Energy -920.7210987767 Gradient 0.00029597  HoF 367.32 kcal
 C  -1.95400728  -1.03574640   1.04270081
 C  -1.77369573   0.21673884   0.23404165
 C  -0.58586251   0.49293617  -0.46128404
 C   0.56245606  -0.47064781  -0.48697179
 C   1.79997288  -0.21594353   0.11513152
 C   2.10330426   1.07833346   0.80624425
 C   3.43173314   1.21823298   1.43885787
 C   4.38430948   0.24238930   1.35091345
 C   4.08065279  -0.95452356   0.66258977
 C   2.83946791  -1.20797324   0.05734266
 C   2.60597501  -2.44785089  -0.60754238
 C   1.40460008  -2.69145836  -1.21738944
 C   0.39406213  -1.70122165  -1.18545663
 C  -3.24235311  -1.21139203   1.74394993
 C  -4.25644757  -0.29731085   1.65169107
 C  -4.06098588   0.86702504   0.87787725
 C  -2.86984310   1.14602005   0.18349492
 C  -2.74601674   2.34690524  -0.57106364
 C  -1.58759157   2.62319884  -1.25273845
 C  -0.50995143   1.70802065  -1.20794996
 O   0.63542006   1.93494180  -1.86301099
 O  -0.73207088  -2.00314530  -1.84465010
 H  -1.12876966  -1.14940617   1.77837229
 H   1.31494618   1.34557231   1.53968538
 H   3.63939643   2.15438056   1.96703896
 H   5.36900692   0.37214432   1.80508450
 H   4.85091715  -1.73141349   0.59850889
 H   3.40260321  -3.19603277  -0.63955894
 H   1.20434972  -3.61920483  -1.75856124
 H  -3.36621837  -2.12265367   2.33843913
 H  -5.20615562  -0.45417770   2.16778504
 H  -4.87650705   1.59637294   0.81288226
 H  -3.58404193   3.04854495  -0.60486820
 H  -1.49421348   3.54494924  -1.83573607
 H   0.58672880   2.75822913  -2.39614892
 H  -1.31370558  -1.21478132  -1.91641566
 H  -1.81814718  -1.93636688   0.40147025
 H   2.02920001   1.89698302   0.05365533
 38
 Energy -920.7212662244 Gradient 0.00023904  HoF 367.21 kcal
 C  -1.94058213  -1.03127612   1.04798382
 C  -1.76877177   0.21749068   0.23194876
 C  -0.58714176   0.49093046  -0.47380098
 C   0.56232636  -0.47089998  -0.49962225
 C   1.79408863  -0.21757174   0.11334979
 C   2.08909799   1.07422111   0.81273672
 C   3.40823331   1.20897144   1.46601111
 C   4.36080924   0.23251075   1.38628384
 C   4.06776759  -0.95892836   0.68351022
 C   2.83524925  -1.20805747   0.05941294
 C   2.60981554  -2.44290769  -0.61775317
 C   1.41383683  -2.68454606  -1.23904088
 C   0.39981612  -1.69768922  -1.20579914
 C  -3.21916238  -1.19978470   1.76877278
 C  -4.23237294  -0.28396294   1.68524136
 C  -4.04697336   0.87407330   0.89925185
 C  -2.86508953   1.14675001   0.18704465
 C  -2.74855939   2.34234358  -0.57724269
 C  -1.59597123   2.61532294  -1.27020840
 C  -0.51618344   1.70237545  -1.22652080
 O   0.62608219   1.92751858  -1.88701104
 O  -0.72295720  -1.99871819  -1.87037287
 H  -1.10473627  -1.14552606   1.77130830
 H   1.28997588   1.34183858   1.53409252
 H   3.60933946   2.14189613   2.00234498
 H   5.33857493   0.35829543   1.85628402
 H   4.83944389  -1.73476998   0.62382968
 H   3.40802339  -3.18946944  -0.64855311
 H   1.21974574  -3.60902908  -1.78801114
 H  -3.33686575  -2.10712072   2.37041801
 H  -5.17467331  -0.43529350   2.21634222
 H  -4.86286349   1.60347320   0.83974787
 H  -3.58728682   3.04328221  -0.60850850
 H  -1.50825963   3.53350681  -1.85967521
 H   0.57497336   2.74907134  -2.42259299
 H  -1.30931548  -1.21324909  -1.93483586
 H  -1.81742961  -1.93430493   0.40759490
 H   2.02890324   1.89481993   0.06084106
 38
 Energy -920.7213941624 Gradient 0.00018965  HoF 367.13 kcal
 C  -1.92740098  -1.02663864   1.05384785
 C  -1.76358572   0.21857898   0.23087074
 C  -0.58851971   0.48882903  -0.48590490
 C   0.56228145  -0.47114770  -0.51207295
 C   1.78824938  -0.21927346   0.11174448
 C   2.07458833   1.06964278   0.82010228
 C   3.38471945   1.19955868   1.49261009
 C   4.33737895   0.22270420   1.42038493
 C   4.05491941  -0.96329270   0.70374390
 C   2.83102700  -1.20823381   0.06164147
 C   2.61390666  -2.43783034  -0.62791678
 C   1.42350827  -2.67735994  -1.26079708
 C   0.40591425  -1.69404170  -1.22616007
 C  -3.19633117  -1.18797596   1.79340996
 C  -4.20835739  -0.27025606   1.71828097
 C  -4.03273039   0.88155789   0.92063605
 C  -2.86002954   1.14791621   0.19135009
 C  -2.75093939   2.33803370  -0.58277086
 C  -1.60456938   2.60729533  -1.28758322
 C  -0.52290389   1.69627327  -1.24531884
 O   0.61605483   1.91866319  -1.91178904
 O  -0.71336399  -1.99374016  -1.89644411
 H  -1.08161927  -1.14177512   1.76521042
 H   1.26592297   1.33511407   1.53139325
 H   3.57921208   2.12920320   2.03700845
 H   5.30827461   0.34463900   1.90541083
 H   4.82806070  -1.73798428   0.64820007
 H   3.41375824  -3.18268592  -0.65760321
 H   1.23584861  -3.59837138  -1.81777475
 H  -3.30793029  -2.09152215   2.40186597
 H  -5.14334630  -0.41600349   2.26369425
 H  -4.84894783   1.61100033   0.86630575
 H  -3.59027592   3.03837646  -0.61130266
 H  -1.52265252   3.52167700  -1.88373474
 H   0.56295284   2.73782127  -2.45081758
 H  -1.30461799  -1.21131428  -1.95239149
 H  -1.81664008  -1.93202326   0.41428066
 H   2.02579871   1.89358504   0.07090455
 38
 Energy -920.7215463205 Gradient 0.00014041  HoF 367.04 kcal
 C  -1.91549388  -1.02095542   1.05993190
 C  -1.75965427   0.22069245   0.23011092
 C  -0.59056516   0.48616933  -0.49699368
 C   0.56133477  -0.47236263  -0.52294663
 C   1.78143761  -0.22207349   0.11185313
 C   2.05938193   1.06387523   0.82910665
 C   3.36118026   1.18954261   1.51882321
 C   4.31426467   0.21278435   1.45269206
 C   4.04191395  -0.96801701   0.72322181
 C   2.82615378  -1.20915243   0.06474788
 C   2.61739404  -2.43346561  -0.63692772
 C   1.43277980  -2.67061135  -1.28154108
 C   0.41180207  -1.69056920  -1.24612079
 C  -3.17452974  -1.17528757   1.81743282
 C  -4.18462420  -0.25516326   1.75016444
 C  -4.01831788   0.89090568   0.94165514
 C  -2.85519613   1.15174035   0.19533685
 C  -2.75127293   2.33582928  -0.58879005
 C  -1.61080955   2.59920615  -1.30518123
 C  -0.52861633   1.68890768  -1.26389435
 O   0.60707942   1.90674241  -1.93684083
 O  -0.70249579  -1.98799220  -1.92489635
 H  -1.06009378  -1.13607600   1.75950239
 H   1.24200305   1.32731789   1.53101579
 H   3.54925483   2.11599013   2.07083988
 H   5.27882433   0.33136873   1.95102121
 H   4.81663082  -1.74136706   0.67103590
 H   3.41892325  -3.17656898  -0.66558132
 H   1.25172013  -3.58782707  -1.84691321
 H  -3.28061933  -2.07505273   2.43244042
 H  -5.11250570  -0.39473196   2.30908584
 H  -4.83535070   1.61985268   0.89378025
 H  -3.58966213   3.03699884  -0.61537044
 H  -1.53372688   3.50942287  -1.90826474
 H   0.55269897   2.72360571  -2.47919607
 H  -1.29856179  -1.20867609  -1.97305367
 H  -1.81615808  -1.92857097   0.42167053
 H   2.02090309   1.89086167   0.08261006
 38
 Energy -920.7215397063 Gradient 0.00010050  HoF 367.04 kcal
 C  -1.90377668  -1.01483190   1.06696920
 C  -1.75382866   0.22251624   0.22982048
 C  -0.59139426   0.48401449  -0.50833114
 C   0.56138751  -0.47321290  -0.53429327
 C   1.77540944  -0.22505672   0.11180154
 C   2.04495092   1.05755669   0.83837294
 C   3.33817589   1.17845516   1.54525612
 C   4.29164059   0.20183529   1.48463590
 C   4.02933076  -0.97352198   0.74240759
 C   2.82174782  -1.21059735   0.06796075
 C   2.62119541  -2.42959372  -0.64543552
 C   1.44240886  -2.66409942  -1.30166852
 C   0.41836964  -1.68704074  -1.26591158
 C  -3.15447760  -1.16087167   1.84042470
 C  -4.16292473  -0.23831119   1.78010034
 C  -4.00415013   0.90143804   0.96121093
 C  -2.84893967   1.15377287   0.20024321
 C  -2.75250302   2.33270822  -0.59281151
 C  -1.61849989   2.59178040  -1.32137895
 C  -0.53517247   1.68218882  -1.28263079
 O   0.59603659   1.89542219  -1.96397083
 O  -0.69124657  -1.98240884  -1.95249896
 H  -1.04061399  -1.13079058   1.75669610
 H   1.21896310   1.31875257   1.53085544
 H   3.51973489   2.10138070   2.10529050
 H   5.24976975   0.31681056   1.99605074
 H   4.80549687  -1.74562928   0.69341771
 H   3.42418035  -3.17117704  -0.67281263
 H   1.26772240  -3.57763467  -1.87495599
 H  -3.25573795  -2.05681673   2.46176631
 H  -5.08406904  -0.37211465   2.35152666
 H  -4.81965461   1.63234275   0.91656712
 H  -3.59161969   3.03355618  -0.61589744
 H  -1.54674707   3.49801497  -1.93111492
 H   0.53944475   2.70962183  -2.51010137
 H  -1.29197599  -1.20630068  -1.99332424
 H  -1.81565395  -1.92551014   0.43126972
 H   2.01711595   1.88818427   0.09533509
