19
 Energy =     -0.0130581348537
 C      3.016624      0.121611     -0.657486    0.00   0.000141401  -0.000028404   0.000141790
 C      2.321919      1.216657     -0.293877    0.00   0.000128313   0.000018779   0.000140434
 C      1.064781      1.126708      0.468300    0.00   0.000062468   0.000066586  -0.000042050
 C      0.664694     -0.219625      0.957263    0.00   0.000031375   0.000019732  -0.000048217
 C      1.445625     -1.368184      0.466716    0.00   0.000009377   0.000009976  -0.000098841
 C      2.550243     -1.209865     -0.287624    0.00   0.000037083   0.000026097   0.000008097
 H      0.595404      3.206987      0.319709    0.00   0.000001316  -0.000003760  -0.000010758
 H      3.937635      0.186839     -1.234195    0.00  -0.000003961  -0.000009161   0.000034906
 H      2.654366      2.219406     -0.563315    0.00   0.000004710  -0.000020625   0.000029173
 C      0.317961      2.224410      0.673564    0.00   0.000029062  -0.000041533  -0.000168853
 C     -0.358220     -0.409633      1.809697    0.00   0.000052520   0.000045837  -0.000022358
 H      1.085312     -2.357402      0.749402    0.00   0.000002489   0.000023871  -0.000023069
 H      3.129573     -2.059845     -0.646179    0.00   0.000001394   0.000005852  -0.000001752
 H     -0.940645      0.395520      2.233948    0.00   0.000010276   0.000001872  -0.000001197
 S     -2.287716     -0.406538     -0.432670    0.00  -0.000251977  -0.000093542   0.000019644
 O     -1.886883     -1.450241     -1.286963    0.00  -0.000093404   0.000066074  -0.000066535
 O     -2.388964      0.997973     -0.467589    0.00  -0.000195772  -0.000086423   0.000155683
 H     -0.636364      2.217713      1.184243    0.00   0.000030903  -0.000006527  -0.000043653
 H     -0.645820     -1.381319      2.181938    0.00   0.000002427   0.000005299  -0.000002443
19
 Energy =      -0.013018770433
 C      3.004605      0.121581     -0.668034    0.00   0.000143932  -0.000030375   0.000140055
 C      2.308898      1.215741     -0.303681    0.00   0.000141178   0.000018037   0.000140728
 C      1.059316      1.125279      0.470673    0.00   0.000073781   0.000062875  -0.000036434
 C      0.662256     -0.221481      0.960886    0.00   0.000034475   0.000023425  -0.000045448
 C      1.446784     -1.368873      0.473445    0.00   0.000002467   0.000011901  -0.000098550
 C      2.546664     -1.209780     -0.287632    0.00   0.000034616   0.000024870   0.000002663
 H      0.591530      3.206588      0.331157    0.00   0.000002612  -0.000003105  -0.000009502
 H      3.920282      0.187544     -1.253100    0.00  -0.000001796  -0.000009426   0.000033596
 H      2.635347      2.218361     -0.580951    0.00   0.000006684  -0.000020998   0.000029380
 C      0.316508      2.223782      0.686323    0.00   0.000038630  -0.000026422  -0.000157368
 C     -0.362326     -0.413325      1.811037    0.00   0.000056722   0.000053747  -0.000018007
 H      1.092809     -2.358211      0.763709    0.00   0.000001243   0.000024324  -0.000023267
 H      3.128154     -2.059158     -0.644152    0.00   0.000000413   0.000006210  -0.000002350
 H     -0.947994      0.390619      2.233108    0.00   0.000011232   0.000002307  -0.000000665
 S     -2.279946     -0.403253     -0.433496    0.00  -0.000263945  -0.000105127   0.000010729
 O     -1.881778     -1.452766     -1.282027    0.00  -0.000092448   0.000061152  -0.000071650
 O     -2.376431      1.001423     -0.476723    0.00  -0.000220536  -0.000095151   0.000149496
 H     -0.631810      2.217690      1.207889    0.00   0.000028286  -0.000004535  -0.000041164
 H     -0.648023     -1.385422      2.183743    0.00   0.000002455   0.000006290  -0.000002238
19
 Energy =     -0.0129782038754
 C      2.992718      0.121720     -0.678095    0.00   0.000146741  -0.000031737   0.000138227
 C      2.295537      1.214811     -0.313353    0.00   0.000155173   0.000017130   0.000140827
 C      1.053303      1.123553      0.472555    0.00   0.000085981   0.000059297  -0.000030285
 C      0.659641     -0.223669      0.964189    0.00   0.000038143   0.000027714  -0.000042634
 C      1.448210     -1.369666      0.480087    0.00  -0.000004473   0.000014028  -0.000098020
 C      2.543526     -1.209552     -0.287339    0.00   0.000032093   0.000023056  -0.000002763
 H      0.586292      3.205606      0.341169    0.00   0.000004180  -0.000002444  -0.000008131
 H      3.903219      0.188583     -1.271087    0.00   0.000000557  -0.000009551   0.000032077
 H      2.615717      2.217326     -0.598321    0.00   0.000008959  -0.000021018   0.000029400
 C      0.313995      2.222554      0.697812    0.00   0.000050470  -0.000010433  -0.000144597
 C     -0.366622     -0.417546      1.811984    0.00   0.000061008   0.000062354  -0.000013665
 H      1.100778     -2.359132      0.777799    0.00  -0.000000163   0.000024407  -0.000023323
 H      3.127552     -2.058138     -0.641635    0.00  -0.000000662   0.000006473  -0.000002921
 H     -0.955716      0.385072      2.231808    0.00   0.000012141   0.000002907  -0.000000100
 S     -2.272035     -0.399663     -0.434024    0.00  -0.000278101  -0.000117793   0.000000867
 O     -1.876861     -1.454927     -1.276939    0.00  -0.000091804   0.000055702  -0.000077639
 O     -2.362760      1.005208     -0.485207    0.00  -0.000248260  -0.000105057   0.000142886
 H     -0.628501      2.216757      1.229665    0.00   0.000025543  -0.000002404  -0.000038159
 H     -0.650173     -1.390090      2.185241    0.00   0.000002475   0.000007366  -0.000002048
19
 Energy =     -0.0129360133367
 C      2.981050      0.122024     -0.687603    0.00   0.000149932  -0.000032566   0.000136380
 C      2.281929      1.213862     -0.322821    0.00   0.000170205   0.000016195   0.000141040
 C      1.046757      1.121532      0.473924    0.00   0.000098939   0.000056459  -0.000023566
 C      0.656850     -0.226179      0.967146    0.00   0.000042404   0.000032680  -0.000039703
 C      1.449865     -1.370558      0.486578    0.00  -0.000011351   0.000016316  -0.000097432
 C      2.540831     -1.209182     -0.286766    0.00   0.000029440   0.000020643  -0.000008197
 H      0.579638      3.204036      0.349631    0.00   0.000006024  -0.000001792  -0.000006665
 H      3.886587      0.189949     -1.288030    0.00   0.000003010  -0.000009555   0.000030437
 H      2.595632      2.216294     -0.615287    0.00   0.000011505  -0.000020691   0.000029296
 C      0.310359      2.220725      0.707914    0.00   0.000064796   0.000005899  -0.000130773
 C     -0.371073     -0.422280      1.812552    0.00   0.000065587   0.000071747  -0.000009159
 H      1.109120     -2.360158      0.791545    0.00  -0.000001705   0.000024135  -0.000023259
 H      3.127744     -2.056786     -0.638674    0.00  -0.000001820   0.000006613  -0.000003479
 H     -0.963733      0.378896      2.230110    0.00   0.000013019   0.000003702   0.000000518
 S     -2.264011     -0.395777     -0.434238    0.00  -0.000294696  -0.000131783  -0.000010098
 O     -1.872144     -1.456707     -1.271715    0.00  -0.000091536   0.000049723  -0.000084608
 O     -2.347993      1.009311     -0.492976    0.00  -0.000279192  -0.000116011   0.000135935
 H     -0.626578      2.214917      1.249360    0.00   0.000022941  -0.000000218  -0.000034816
 H     -0.652242     -1.395304      2.186437    0.00   0.000002498   0.000008505  -0.000001852
19
 Energy =      -0.012891697364
 C      2.969685      0.122484     -0.696505    0.00   0.000153595  -0.000033006   0.000134581
 C      2.268182      1.212895     -0.332021    0.00   0.000186168   0.000015372   0.000141662
 C      1.039713      1.119229      0.474774    0.00   0.000112619   0.000054853  -0.000016239
 C      0.653893     -0.228994      0.969738    0.00   0.000047300   0.000038373  -0.000036571
 C      1.451704     -1.371542      0.492859    0.00  -0.000018062   0.000018731  -0.000096949
 C      2.538575     -1.208676     -0.285934    0.00   0.000026579   0.000017661  -0.000013656
 H      0.571577      3.201891      0.356479    0.00   0.000008160  -0.000001137  -0.000005113
 H      3.870516      0.191624     -1.303828    0.00   0.000005458  -0.000009474   0.000028760
 H      2.575265      2.215263     -0.631731    0.00   0.000014267  -0.000020058   0.000029125
 C      0.305590      2.218317      0.716560    0.00   0.000081754   0.000022167  -0.000116066
 C     -0.375650     -0.427493      1.812752    0.00   0.000070687   0.000082014  -0.000004276
 H      1.117727     -2.361277      0.804831    0.00  -0.000003349   0.000023554  -0.000023113
 H      3.128690     -2.055116     -0.635314    0.00  -0.000003058   0.000006607  -0.000004048
 H     -0.971970      0.372131      2.228069    0.00   0.000013894   0.000004700   0.000001205
 S     -2.255904     -0.391619     -0.434127    0.00  -0.000313967  -0.000147357  -0.000022323
 O     -1.867641     -1.458096     -1.266377    0.00  -0.000091682   0.000043149  -0.000092681
 O     -2.332215      1.013701     -0.499986    0.00  -0.000313624  -0.000127795   0.000128623
 H     -0.626118      2.212204      1.266839    0.00   0.000020717   0.000001949  -0.000031303
 H     -0.654225     -1.401029      2.187328    0.00   0.000002545   0.000009696  -0.000001617
19
 Energy =      -0.012844692139
 C      2.958695      0.123086     -0.704767    0.00   0.000157802  -0.000033234   0.000132884
 C      2.254402      1.211909     -0.340906    0.00   0.000202980   0.000014792   0.000142955
 C      1.032225      1.116664      0.475115    0.00   0.000127070   0.000054807  -0.000008275
 C      0.650780     -0.232082      0.971953    0.00   0.000052904   0.000044797  -0.000033125
 C      1.453686     -1.372604      0.498881    0.00  -0.000024535   0.000021246  -0.000096703
 C      2.536744     -1.208039     -0.284867    0.00   0.000023446   0.000014160  -0.000019197
 H      0.562170      3.199203      0.361708    0.00   0.000010580  -0.000000464  -0.000003487
 H      3.855116      0.193582     -1.318422    0.00   0.000007808  -0.000009352   0.000027121
 H      2.554789      2.214226     -0.647563    0.00   0.000017179  -0.000019185   0.000028944
 C      0.299718      2.215368      0.723732    0.00   0.000101413   0.000038147  -0.000100545
 C     -0.380330     -0.433138      1.812587    0.00   0.000076536   0.000093239   0.000001219
 H      1.126492     -2.362475      0.817567    0.00  -0.000005051   0.000022741  -0.000022924
 H      3.130338     -2.053148     -0.631599    0.00  -0.000004367   0.000006448  -0.000004656
 H     -0.980363      0.364836      2.225726    0.00   0.000014796   0.000005897   0.000001969
 S     -2.247754     -0.387219     -0.433691    0.00  -0.000336091  -0.000164735  -0.000036085
 O     -1.863358     -1.459097     -1.260950    0.00  -0.000092314   0.000035987  -0.000101883
 O     -2.315540      1.018337     -0.506210    0.00  -0.000351855  -0.000140277   0.000120858
 H     -0.627136      2.208682      1.282048    0.00   0.000019061   0.000004056  -0.000027763
 H     -0.656129     -1.407215      2.187896    0.00   0.000002637   0.000010928  -0.000001307
19
 Energy =     -0.0127943887204
 C      2.948138      0.123818     -0.712378    0.00   0.000162556  -0.000033453   0.000131275
 C      2.240684      1.210905     -0.349442    0.00   0.000220608   0.000014553   0.000145096
 C      1.024354      1.113867      0.474967    0.00   0.000142383   0.000056483   0.000000350
 C      0.647522     -0.235408      0.973783    0.00   0.000059269   0.000051944  -0.000029247
 C      1.455765     -1.373729      0.504612    0.00  -0.000030669   0.000023812  -0.000096760
 C      2.535315     -1.207281     -0.283586    0.00   0.000019993   0.000010213  -0.000024899
 H      0.551522      3.196015      0.365362    0.00   0.000013281   0.000000254  -0.000001769
 H      3.840466      0.195792     -1.331790    0.00   0.000010000  -0.000009231   0.000025577
 H      2.534360      2.213181     -0.662726    0.00   0.000020201  -0.000018145   0.000028826
 C      0.292814      2.211929      0.729461    0.00   0.000123763   0.000053779  -0.000084210
 C     -0.385103     -0.439157      1.812057    0.00   0.000083387   0.000105494   0.000007595
 H      1.135315     -2.363734      0.829687    0.00  -0.000006778   0.000021776  -0.000022731
 H      3.132625     -2.050908     -0.627569    0.00  -0.000005740   0.000006138  -0.000005319
 H     -0.988862      0.357080      2.223111    0.00   0.000015760   0.000007291   0.000002831
 S     -2.239594     -0.382616     -0.432933    0.00  -0.000361218  -0.000184098  -0.000051638
 O     -1.859295     -1.459721     -1.255460    0.00  -0.000093492   0.000028171  -0.000112265
 O     -2.298094      1.023167     -0.511641    0.00  -0.000394184  -0.000153265   0.000112469
 H     -0.629589      2.204434      1.295015    0.00   0.000018088   0.000006089  -0.000024290
 H     -0.657979     -1.413800      2.188119    0.00   0.000002791   0.000012195  -0.000000891
19
 Energy =     -0.0127401480643
 C      2.938049      0.124661     -0.719343    0.00   0.000167867  -0.000033809   0.000129736
 C      2.227109      1.209884     -0.357614    0.00   0.000239037   0.000014712   0.000148219
 C      1.016168      1.110868      0.474359    0.00   0.000158706   0.000059847   0.000009666
 C      0.644132     -0.238933      0.975231    0.00   0.000066500   0.000059790  -0.000024807
 C      1.457902     -1.374900      0.510029    0.00  -0.000036416   0.000026419  -0.000097148
 C      2.534259     -1.206412     -0.282115    0.00   0.000016193   0.000005855  -0.000030835
 H      0.539767      3.192380      0.367522    0.00   0.000016253   0.000001040   0.000000055
 H      3.826615      0.198219     -1.343946    0.00   0.000011996  -0.000009147   0.000024157
 H      2.514109      2.212122     -0.677198    0.00   0.000023299  -0.000017007   0.000028814
 C      0.284973      2.208061      0.733814    0.00   0.000148720   0.000069167  -0.000067006
 C     -0.389965     -0.445491      1.811156    0.00   0.000091476   0.000118819   0.000015139
 H      1.144107     -2.365034      0.841158    0.00  -0.000008493   0.000020732  -0.000022560
 H      3.135481     -2.048423     -0.623258    0.00  -0.000007179   0.000005687  -0.000006067
 H     -0.997431      0.348938      2.220246    0.00   0.000016816   0.000008871   0.000003805
 S     -2.231454     -0.377850     -0.431861    0.00  -0.000389496  -0.000205558  -0.000069303
 O     -1.855444     -1.459988     -1.249931    0.00  -0.000095276   0.000019657  -0.000123844
 O     -2.280006      1.028140     -0.516288    0.00  -0.000440872  -0.000166628   0.000103241
 H     -0.633389      2.199555      1.305836    0.00   0.000017837   0.000008056  -0.000020935
 H     -0.659814     -1.420722      2.187969    0.00   0.000003033   0.000013498  -0.000000330
19
 Energy =      -0.012681312218
 C      2.928446      0.125602     -0.725685    0.00   0.000173697  -0.000034437   0.000128231
 C      2.213740      1.208846     -0.365425    0.00   0.000258309   0.000015298   0.000152376
 C      1.007730      1.107698      0.473326    0.00   0.000176199   0.000064786   0.000019736
 C      0.640618     -0.242617      0.976301    0.00   0.000074693   0.000068294  -0.000019655
 C      1.460058     -1.376103      0.515124    0.00  -0.000041730   0.000029037  -0.000097833
 C      2.533543     -1.205440     -0.280472    0.00   0.000012022   0.000001134  -0.000037134
 H      0.527050      3.188352      0.368297    0.00   0.000019480   0.000001915   0.000002004
 H      3.813580      0.200830     -1.354932    0.00   0.000013789  -0.000009126   0.000022866
 H      2.494138      2.211046     -0.690982    0.00   0.000026449  -0.000015827   0.000028942
 C      0.276303      2.203824      0.736887    0.00   0.000176184   0.000084490  -0.000048826
 C     -0.394922     -0.452079      1.809879    0.00   0.000101058   0.000133258   0.000024164
 H      1.152794     -2.366357      0.851966    0.00  -0.000010176   0.000019668  -0.000022427
 H      3.138838     -2.045722     -0.618695    0.00  -0.000008686   0.000005108  -0.000006917
 H     -1.006046      0.340483      2.217139    0.00   0.000017990   0.000010624   0.000004912
 S     -2.223360     -0.372960     -0.430486    0.00  -0.000421066  -0.000229168  -0.000089459
 O     -1.851791     -1.459920     -1.244385    0.00  -0.000097736   0.000010380  -0.000136620
 O     -2.261394      1.033205     -0.520177    0.00  -0.000492148  -0.000180253   0.000092938
 H     -0.638416      2.194143      1.314654    0.00   0.000018288   0.000009978  -0.000017706
 H     -0.661678     -1.427918      2.187414    0.00   0.000003383   0.000014841   0.000000408
19
 Energy =     -0.0126172106769
 C      2.919333      0.126625     -0.731434    0.00   0.000179963  -0.000035415   0.000126660
 C      2.200619      1.207794     -0.372885    0.00   0.000278489   0.000016316   0.000157604
 C      0.999097      1.104388      0.471906    0.00   0.000194977   0.000071120   0.000030623
 C      0.636988     -0.246425      0.977002    0.00   0.000083980   0.000077416  -0.000013637
 C      1.462201     -1.377321      0.519896    0.00  -0.000046579   0.000031663  -0.000098746
 C      2.533132     -1.204375     -0.278674    0.00   0.000007479  -0.000003937  -0.000043901
 H      0.513517      3.183984      0.367807    0.00   0.000022957   0.000002888   0.000004101
 H      3.801358      0.203594     -1.364809    0.00   0.000015384  -0.000009183   0.000021685
 H      2.474519      2.209950     -0.704106    0.00   0.000029656  -0.000014642   0.000029237
 C      0.266918      2.199278      0.738787    0.00   0.000206062   0.000099964  -0.000029523
 C     -0.399989     -0.458868      1.808214    0.00   0.000112378   0.000148837   0.000035014
 H      1.161313     -2.367687      0.862119    0.00  -0.000011808   0.000018620  -0.000022339
 H      3.142629     -2.042831     -0.613900    0.00  -0.000010269   0.000004415  -0.000007890
 H     -1.014695      0.331784      2.213797    0.00   0.000019301   0.000012544   0.000006169
 S     -2.215325     -0.367983     -0.428820    0.00  -0.000456099  -0.000254951  -0.000112527
 O     -1.848319     -1.459544     -1.238839    0.00  -0.000100935   0.000000246  -0.000150608
 O     -2.242366      1.038316     -0.523338    0.00  -0.000548200  -0.000194024   0.000081298
 H     -0.644535      2.188293      1.321639    0.00   0.000019384   0.000011887  -0.000014585
 H     -0.663622     -1.435333      2.186420    0.00   0.000003880   0.000016236   0.000001366
19
 Energy =     -0.0125471619446
 C      2.910702      0.127717     -0.736627    0.00   0.000186584  -0.000036783   0.000124926
 C      2.187776      1.206729     -0.380014    0.00   0.000299640   0.000017757   0.000163919
 C      0.990320      1.100966      0.470133    0.00   0.000215191   0.000078666   0.000042414
 C      0.633244     -0.250325      0.977344    0.00   0.000094470   0.000087153  -0.000006564
 C      1.464302     -1.378542      0.524351    0.00  -0.000050875   0.000034280  -0.000099786
 C      2.532993     -1.203225     -0.276733    0.00   0.000002516  -0.000009381  -0.000051280
 H      0.499303      3.179325      0.366169    0.00   0.000026679   0.000003973   0.000006381
 H      3.789931      0.206482     -1.373642    0.00   0.000016786  -0.000009328   0.000020585
 H      2.455302      2.208829     -0.716609    0.00   0.000032913  -0.000013479   0.000029707
 C      0.256925      2.194478      0.739625    0.00   0.000238263   0.000115808  -0.000008928
 C     -0.405183     -0.465810      1.806150    0.00   0.000125717   0.000165578   0.000048060
 H      1.169615     -2.369009      0.871632    0.00  -0.000013379   0.000017604  -0.000022286
 H      3.146796     -2.039771     -0.608887    0.00  -0.000011941   0.000003620  -0.000009010
 H     -1.023375      0.322899      2.210217    0.00   0.000020772   0.000014623   0.000007599
 S     -2.207359     -0.362950     -0.426872    0.00  -0.000494796  -0.000282873  -0.000139063
 O     -1.845006     -1.458884     -1.233307    0.00  -0.000104957  -0.000010828  -0.000165781
 O     -2.223012      1.043434     -0.525810    0.00  -0.000609182  -0.000207890   0.000068063
 H     -0.651603      2.182092      1.326977    0.00   0.000021050   0.000013806  -0.000011541
 H     -0.665700     -1.442918      2.184952    0.00   0.000004549   0.000017695   0.000002583
19
 Energy =     -0.0124704707188
 C      2.902542      0.128866     -0.741297    0.00   0.000193409  -0.000038574   0.000122860
 C      2.175226      1.205651     -0.386838    0.00   0.000321844   0.000019607   0.000171338
 C      0.981442      1.097455      0.468038    0.00   0.000236944   0.000087256   0.000055244
 C      0.629389     -0.254289      0.977334    0.00   0.000106325   0.000097488   0.000001775
 C      1.466334     -1.379756      0.528496    0.00  -0.000054550   0.000036883  -0.000100819
 C      2.533094     -1.201997     -0.274659    0.00  -0.000002905  -0.000015215  -0.000059422
 H      0.484532      3.174418      0.363493    0.00   0.000030642   0.000005175   0.000008871
 H      3.779274      0.209470     -1.381498    0.00   0.000018008  -0.000009566   0.000019524
 H      2.436514      2.207680     -0.728543    0.00   0.000036238  -0.000012348   0.000030365
 C      0.246424      2.189471      0.739508    0.00   0.000272753   0.000132218   0.000013162
 C     -0.410523     -0.472864      1.803671    0.00   0.000141354   0.000183514   0.000063721
 H      1.177658     -2.370311      0.880526    0.00  -0.000014871   0.000016630  -0.000022248
 H      3.151288     -2.036564     -0.603661    0.00  -0.000013715   0.000002731  -0.000010292
 H     -1.032088      0.313883      2.206399    0.00   0.000022419   0.000016856   0.000009228
 S     -2.199465     -0.357890     -0.424648    0.00  -0.000537419  -0.000312920  -0.000169688
 O     -1.841830     -1.457962     -1.227800    0.00  -0.000109882  -0.000022996  -0.000182135
 O     -2.203409      1.048524     -0.527630    0.00  -0.000675234  -0.000221731   0.000052943
 H     -0.659480      2.175621      1.330853    0.00   0.000023207   0.000015756  -0.000008537
 H     -0.667964     -1.450633      2.182975    0.00   0.000005432   0.000019234   0.000004109
19
 Energy =     -0.0123864208174
 C      2.894838      0.130065     -0.745477    0.00   0.000200284  -0.000040798   0.000120282
 C      2.162978      1.204562     -0.393383    0.00   0.000345155   0.000021848   0.000179871
 C      0.972496      1.093877      0.465647    0.00   0.000260364   0.000096759   0.000069287
 C      0.625421     -0.258295      0.976980    0.00   0.000119738   0.000108426   0.000011638
 C      1.468274     -1.380953      0.532338    0.00  -0.000057477   0.000039494  -0.000101664
 C      2.533411     -1.200695     -0.272457    0.00  -0.000008853  -0.000021490  -0.000068504
 H      0.469309      3.169300      0.359879    0.00   0.000034857   0.000006497   0.000011616
 H      3.769361      0.212539     -1.388437    0.00   0.000019046  -0.000009895   0.000018453
 H      2.418171      2.206500     -0.739959    0.00   0.000039647  -0.000011252   0.000031217
 C      0.235506      2.184300      0.738534    0.00   0.000309522   0.000149365   0.000036986
 C     -0.416034     -0.479996      1.800762    0.00   0.000159598   0.000202676   0.000082456
 H      1.185406     -2.371586      0.888821    0.00  -0.000016270   0.000015696  -0.000022204
 H      3.156065     -2.033226     -0.598222    0.00  -0.000015617   0.000001748  -0.000011771
 H     -1.040835      0.304780      2.202341    0.00   0.000024248   0.000019237   0.000011072
 S     -2.191640     -0.352826     -0.422152    0.00  -0.000584307  -0.000345021  -0.000205202
 O     -1.838769     -1.456798     -1.222329    0.00  -0.000115796  -0.000036422  -0.000199632
 O     -2.183624      1.053557     -0.528837    0.00  -0.000746488  -0.000235494   0.000035649
 H     -0.668033      2.168952      1.333444    0.00   0.000025777   0.000017753  -0.000005544
 H     -0.670463     -1.458445      2.180449    0.00   0.000006570   0.000020872   0.000005995
19
 Energy =     -0.0122942639472
 C      2.887578      0.131305     -0.749194    0.00   0.000206973  -0.000043464   0.000116915
 C      2.151035      1.203461     -0.399675    0.00   0.000369663   0.000024462   0.000189582
 C      0.963513      1.090248      0.462983    0.00   0.000285573   0.000107077   0.000084760
 C      0.621339     -0.262322      0.976284    0.00   0.000134917   0.000119988   0.000023304
 C      1.470100     -1.382128      0.535883    0.00  -0.000059489   0.000042132  -0.000102115
 C      2.533920     -1.199325     -0.270128    0.00  -0.000015417  -0.000028275  -0.000078723
 H      0.453729      3.164002      0.355406    0.00   0.000039330   0.000007941   0.000014660
 H      3.760172      0.215673     -1.394506    0.00   0.000019891  -0.000010316   0.000017314
 H      2.400279      2.205286     -0.750912    0.00   0.000043154  -0.000010186   0.000032275
 C      0.224249      2.179003      0.736789    0.00   0.000348639   0.000167403   0.000062837
 C     -0.421736     -0.487176      1.797405    0.00   0.000180785   0.000223105   0.000104788
 H      1.192826     -2.372829      0.896530    0.00  -0.000017553   0.000014799  -0.000022117
 H      3.161093     -2.029771     -0.592564    0.00  -0.000017664   0.000000676  -0.000013472
 H     -1.049620      0.295630      2.198043    0.00   0.000026278   0.000021768   0.000013152
 S     -2.183880     -0.347780     -0.419381    0.00  -0.000635868  -0.000379100  -0.000246540
 O     -1.835804     -1.455408     -1.216902    0.00  -0.000122792  -0.000051364  -0.000218240
 O     -2.163715      1.058509     -0.529465    0.00  -0.000823117  -0.000249074   0.000015860
 H     -0.677136      2.162152      1.334918    0.00   0.000028690   0.000019803  -0.000002540
 H     -0.673246     -1.466328      2.177339    0.00   0.000008007   0.000022625   0.000008300
19
 Energy =     -0.0121932040247
 C      2.880753      0.132581     -0.752467    0.00   0.000213235  -0.000046607   0.000112453
 C      2.139398      1.202349     -0.405742    0.00   0.000395435   0.000027456   0.000200538
 C      0.954515      1.086584      0.460061    0.00   0.000312720   0.000118145   0.000101924
 C      0.617138     -0.266353      0.975247    0.00   0.000152116   0.000132215   0.000037124
 C      1.471792     -1.383277      0.539133    0.00  -0.000060370   0.000044826  -0.000101929
 C      2.534604     -1.197890     -0.267671    0.00  -0.000022712  -0.000035640  -0.000090302
 H      0.437867      3.158552      0.350143    0.00   0.000044087   0.000009509   0.000018068
 H      3.751689      0.218860     -1.399741    0.00   0.000020521  -0.000010831   0.000016046
 H      2.382838      2.204034     -0.761453    0.00   0.000046780  -0.000009136   0.000033549
 C      0.212724      2.173612      0.734348    0.00   0.000390204   0.000186469   0.000091071
 C     -0.427651     -0.494379      1.793581    0.00   0.000205281   0.000244860   0.000131286
 H      1.199883     -2.374035      0.903663    0.00  -0.000018687   0.000013936  -0.000021946
 H      3.166344     -2.026209     -0.586676    0.00  -0.000019889  -0.000000498  -0.000015439
 H     -1.058442      0.286466      2.193509    0.00   0.000028511   0.000024441   0.000015478
 S     -2.176178     -0.342771     -0.416329    0.00  -0.000692582  -0.000415047  -0.000294886
 O     -1.832915     -1.453803     -1.211530    0.00  -0.000130985  -0.000068097  -0.000237855
 O     -2.143732      1.063360     -0.529546    0.00  -0.000905354  -0.000262425  -0.000006772
 H     -0.686671      2.155279      1.335427    0.00   0.000031890   0.000021907   0.000000493
 H     -0.676357     -1.474259      2.173606    0.00   0.000009798   0.000024517   0.000011099
19
 Energy =     -0.0120823769287
 C      2.874356      0.133889     -0.755310    0.00   0.000218805  -0.000050266   0.000106546
 C      2.128066      1.201227     -0.411607    0.00   0.000422533   0.000030838   0.000212824
 C      0.945522      1.082897      0.456892    0.00   0.000341987   0.000129944   0.000121093
 C      0.612814     -0.270376      0.973867    0.00   0.000171594   0.000145159   0.000053452
 C      1.473327     -1.384396      0.542088    0.00  -0.000059858   0.000047615  -0.000100832
 C      2.535447     -1.196394     -0.265084    0.00  -0.000030871  -0.000043684  -0.000103493
 H      0.421790      3.152971      0.344137    0.00   0.000049162   0.000011208   0.000021920
 H      3.743905      0.222091     -1.404166    0.00   0.000020891  -0.000011450   0.000014579
 H      2.365850      2.202740     -0.771631    0.00   0.000050539  -0.000008089   0.000035047
 C      0.200991      2.168155      0.731274    0.00   0.000434414   0.000206707   0.000122148
 C     -0.433800     -0.501585      1.789274    0.00   0.000233511   0.000268004   0.000162610
 H      1.206543     -2.375208      0.910220    0.00  -0.000019636   0.000013110  -0.000021648
 H      3.171799     -2.022551     -0.580544    0.00  -0.000022309  -0.000001779  -0.000017711
 H     -1.067296      0.277321      2.188747    0.00   0.000030963   0.000027250   0.000018061
 S     -2.168528     -0.337818     -0.412988    0.00  -0.000754998  -0.000452703  -0.000351642
 O     -1.830087     -1.451989     -1.206226    0.00  -0.000140496  -0.000086992  -0.000258340
 O     -2.123721      1.068092     -0.529109    0.00  -0.000993548  -0.000275500  -0.000032635
 H     -0.696529      2.148391      1.335114    0.00   0.000035321   0.000024057   0.000003557
 H     -0.679838     -1.482221      2.169211    0.00   0.000011995   0.000026571   0.000014465
19
 Energy =     -0.0119608257518
 C      2.868387      0.135226     -0.757730    0.00   0.000223398  -0.000054540   0.000098786
 C      2.117040      1.200093     -0.417291    0.00   0.000451005   0.000034638   0.000226524
 C      0.936553      1.079198      0.453485    0.00   0.000373549   0.000142489   0.000142604
 C      0.608364     -0.274377      0.972141    0.00   0.000193627   0.000158870   0.000072689
 C      1.474686     -1.385485      0.544744    0.00  -0.000057673   0.000050540  -0.000098550
 C      2.536438     -1.194838     -0.262362    0.00  -0.000040005  -0.000052494  -0.000118544
 H      0.405550      3.147276      0.337422    0.00   0.000054602   0.000013038   0.000026317
 H      3.736818      0.225362     -1.407792    0.00   0.000020964  -0.000012184   0.000012845
 H      2.349314      2.201402     -0.781487    0.00   0.000054445  -0.000007019   0.000036785
 C      0.189103      2.162657      0.727616    0.00   0.000481568   0.000228268   0.000156649
 C     -0.440199     -0.508773      1.784465    0.00   0.000265945   0.000292632   0.000199481
 H      1.212771     -2.376348      0.916194    0.00  -0.000020353   0.000012333  -0.000021174
 H      3.177439     -2.018805     -0.574155    0.00  -0.000024944  -0.000003190  -0.000020335
 H     -1.076172      0.268225      2.183773    0.00   0.000033642   0.000030186   0.000020896
 S     -2.160924     -0.332938     -0.409343    0.00  -0.000823707  -0.000491889  -0.000418503
 O     -1.827304     -1.449971     -1.201004    0.00  -0.000151479  -0.000108501  -0.000279474
 O     -2.103726      1.072691     -0.528179    0.00  -0.001088195  -0.000288238  -0.000062144
 H     -0.706608      2.141540      1.334105    0.00   0.000038951   0.000026245   0.000006654
 H     -0.683725     -1.490198      2.164120    0.00   0.000014662   0.000028815   0.000018494
19
 Energy =     -0.0118274723162
 C      2.862845      0.136592     -0.759731    0.00   0.000226766  -0.000059531   0.000088763
 C      2.106324      1.198950     -0.422811    0.00   0.000480847   0.000038895   0.000241701
 C      0.927625      1.075497      0.449848    0.00   0.000407579   0.000155817   0.000166779
 C      0.603786     -0.278345      0.970067    0.00   0.000218467   0.000173415   0.000095211
 C      1.475849     -1.386542      0.547096    0.00  -0.000053541   0.000053638  -0.000094806
 C      2.537563     -1.193225     -0.259500    0.00  -0.000050189  -0.000062180  -0.000135679
 H      0.389190      3.141480      0.330013    0.00   0.000060481   0.000015011   0.000031401
 H      3.730431      0.228668     -1.410623    0.00   0.000020692  -0.000013049   0.000010775
 H      2.333236      2.200018     -0.791055    0.00   0.000058499  -0.000005902   0.000038753
 C      0.177106      2.157142      0.723416    0.00   0.000532084   0.000251329   0.000195324
 C     -0.446864     -0.515924      1.779140    0.00   0.000303122   0.000318847   0.000242718
 H      1.218533     -2.377460      0.921576    0.00  -0.000020796   0.000011621  -0.000020492
 H      3.183244     -2.014980     -0.567497    0.00  -0.000027798  -0.000004754  -0.000023357
 H     -1.085055      0.259205      2.178610    0.00   0.000036566   0.000033234   0.000023973
 S     -2.153361     -0.328150     -0.405378    0.00  -0.000899310  -0.000532370  -0.000497466
 O     -1.824556     -1.447749     -1.195882    0.00  -0.000164110  -0.000133167  -0.000300929
 O     -2.083786      1.077141     -0.526781    0.00  -0.001189991  -0.000300589  -0.000095750
 H     -0.716813      2.134777      1.332515    0.00   0.000042756   0.000028454   0.000009783
 H     -0.688052     -1.498176      2.158296    0.00   0.000017877   0.000031281   0.000023296
19
 Energy =     -0.0116810866384
 C      2.857733      0.137984     -0.761316    0.00   0.000228740  -0.000065402   0.000076112
 C      2.095925      1.197798     -0.428177    0.00   0.000511968   0.000043648   0.000258312
 C      0.918756      1.071803      0.445987    0.00   0.000444185   0.000169989   0.000193910
 C      0.599084     -0.282267      0.967645    0.00   0.000246276   0.000188812   0.000121308
 C      1.476800     -1.387568      0.549141    0.00  -0.000047251   0.000056931  -0.000089391
 C      2.538812     -1.191558     -0.256500    0.00  -0.000061402  -0.000072817  -0.000155062
 H      0.372736      3.135592      0.321911    0.00   0.000066903   0.000017139   0.000037355
 H      3.724749      0.232008     -1.412663    0.00   0.000020034  -0.000014069   0.000008308
 H      2.317629      2.198587     -0.800357    0.00   0.000062694  -0.000004702   0.000040935
 C      0.165039      2.151628      0.718701    0.00   0.000586552   0.000276128   0.000239117
 C     -0.453805     -0.523020      1.773287    0.00   0.000345688   0.000346777   0.000293266
 H      1.223799     -2.378549      0.926356    0.00  -0.000020928   0.000011000  -0.000019572
 H      3.189193     -2.011085     -0.560565    0.00  -0.000030849  -0.000006499  -0.000026809
 H     -1.093922      0.250291      2.173286    0.00   0.000039757   0.000036372   0.000027275
 S     -2.145839     -0.323473     -0.401075    0.00  -0.000982401  -0.000573808  -0.000590796
 O     -1.821831     -1.445319     -1.190885    0.00  -0.000178584  -0.000161680  -0.000322294
 O     -2.063938      1.081430     -0.524938    0.00  -0.001299837  -0.000312500  -0.000133913
 H     -0.727058      2.128149      1.330447    0.00   0.000046726   0.000030671   0.000012936
 H     -0.692850     -1.506140      2.151707    0.00   0.000021729   0.000034010   0.000029005
19
 Energy =     -0.0115202573237
 C      2.853051      0.139401     -0.762488    0.00   0.000229249  -0.000072329   0.000060550
 C      2.085854      1.196640     -0.433392    0.00   0.000544133   0.000048936   0.000276180
 C      0.909967      1.068126      0.441915    0.00   0.000483391   0.000185083   0.000224148
 C      0.594264     -0.286131      0.964883    0.00   0.000277084   0.000205047   0.000151130
 C      1.477525     -1.388563      0.550876    0.00  -0.000038724   0.000060389  -0.000082203
 C      2.540169     -1.189841     -0.253365    0.00  -0.000073461  -0.000084451  -0.000176718
 H      0.356206      3.129614      0.313094    0.00   0.000074007   0.000019437   0.000044422
 H      3.719771      0.235378     -1.413916    0.00   0.000018976  -0.000015266   0.000005394
 H      2.302512      2.197114     -0.809401    0.00   0.000066994  -0.000003392   0.000043280
 C      0.152932      2.146132      0.713491    0.00   0.000645743   0.000302968   0.000289204
 C     -0.461032     -0.530042      1.766896    0.00   0.000394397   0.000376565   0.000352224
 H      1.228545     -2.379619      0.930533    0.00  -0.000020734   0.000010492  -0.000018424
 H      3.195255     -2.007134     -0.553368    0.00  -0.000034046  -0.000008453  -0.000030705
 H     -1.102750      0.241509      2.167836    0.00   0.000043247   0.000039579   0.000030766
 S     -2.138361     -0.318926     -0.396419    0.00  -0.001073470  -0.000615817  -0.000701040
 O     -1.819122     -1.442676     -1.186038    0.00  -0.000195126  -0.000194834  -0.000343018
 O     -2.044215      1.085547     -0.522673    0.00  -0.001418859  -0.000323878  -0.000177092
 H     -0.737264      2.121701      1.327989    0.00   0.000050878   0.000032879   0.000016124
 H     -0.698144     -1.514079      2.144320    0.00   0.000026323   0.000037046   0.000035778
19
 Energy =     -0.0113433667379
 C      2.848794      0.140841     -0.763256    0.00   0.000228382  -0.000080470   0.000041964
 C      2.076127      1.195481     -0.438453    0.00   0.000576935   0.000054758   0.000294902
 C      0.901285      1.064475      0.437650    0.00   0.000525034   0.000201159   0.000257445
 C      0.589344     -0.289922      0.961797    0.00   0.000310712   0.000222028   0.000184613
 C      1.478019     -1.389524      0.552310    0.00  -0.000028053   0.000063923  -0.000073324
 C      2.541614     -1.188080     -0.250108    0.00  -0.000085999  -0.000097057  -0.000200487
 H      0.339596      3.123541      0.303524    0.00   0.000081984   0.000021931   0.000052919
 H      3.715488      0.238775     -1.414398    0.00   0.000017527  -0.000016660   0.000002007
 H      2.287919      2.195605     -0.818174    0.00   0.000071334  -0.000001957   0.000045700
 C      0.140809      2.140666      0.707796    0.00   0.000710659   0.000332258   0.000347014
 C     -0.468550     -0.536972      1.759959    0.00   0.000450124   0.000408338   0.000420825
 H      1.232761     -2.380671      0.934115    0.00  -0.000020223   0.000010106  -0.000017075
 H      3.201390     -2.003141     -0.545932    0.00  -0.000037298  -0.000010638  -0.000035022
 H     -1.111508      0.232884      2.162299    0.00   0.000047061   0.000042833   0.000034438
 S     -2.130934     -0.314530     -0.391391    0.00  -0.001172892  -0.000657947  -0.000830888
 O     -1.816423     -1.439811     -1.181371    0.00  -0.000213969  -0.000233503  -0.000362440
 O     -2.024645      1.089478     -0.520012    0.00  -0.001548344  -0.000334618  -0.000225743
 H     -0.747363      2.115474      1.325219    0.00   0.000055238   0.000035074   0.000019342
 H     -0.703957     -1.521981      2.136103    0.00   0.000031787   0.000040442   0.000043812
19
 Energy =     -0.0111485756337
 C      2.844952      0.142300     -0.763636    0.00   0.000226381  -0.000089940   0.000020450
 C      2.066766      1.194329     -0.443342    0.00   0.000609754   0.000061064   0.000313811
 C      0.892739      1.060860      0.433218    0.00   0.000568738   0.000218260   0.000293490
 C      0.584349     -0.293626      0.958415    0.00   0.000346690   0.000239571   0.000221380
 C      1.478285     -1.390448      0.553456    0.00  -0.000015544   0.000067357  -0.000063082
 C      2.543122     -1.186282     -0.246750    0.00  -0.000098435  -0.000110536  -0.000225932
 H      0.322886      3.117358      0.293142    0.00   0.000091083   0.000024660   0.000063232
 H      3.711879      0.242193     -1.414140    0.00   0.000015732  -0.000018267  -0.000001854
 H      2.273892      2.194072     -0.826645    0.00   0.000075610  -0.000000397   0.000048055
 C      0.128684      2.135239      0.701617    0.00   0.000782530   0.000364574   0.000414217
 C     -0.476363     -0.543793      1.752474    0.00   0.000513858   0.000442160   0.000500512
 H      1.236453     -2.381704      0.937131    0.00  -0.000019444   0.000009833  -0.000015597
 H      3.207545     -1.999126     -0.538303    0.00  -0.000040471  -0.000013059  -0.000039687
 H     -1.120166      0.224440      2.156717    0.00   0.000051235   0.000046097   0.000038246
 S     -2.123568     -0.310303     -0.385979    0.00  -0.001280850  -0.000699722  -0.000982976
 O     -1.813729     -1.436718     -1.176916    0.00  -0.000235331  -0.000278597  -0.000379832
 O     -2.005254      1.093214     -0.516981    0.00  -0.001689651  -0.000344560  -0.000280341
 H     -0.757294      2.109502      1.322202    0.00   0.000059843   0.000037253   0.000022574
 H     -0.710313     -1.529834      2.127024    0.00   0.000038273   0.000044249   0.000053330
19
 Energy =     -0.0109338221924
 C      2.841506      0.143772     -0.763654    0.00   0.000223593  -0.000100758  -0.000003678
 C      2.057794      1.193191     -0.448037    0.00   0.000641758   0.000067713   0.000331951
 C      0.884365      1.057290      0.428655    0.00   0.000613834   0.000236381   0.000331662
 C      0.579313     -0.297224      0.954777    0.00   0.000384246   0.000257343   0.000260706
 C      1.478334     -1.391329      0.554341    0.00  -0.000001737   0.000070431  -0.000052060
 C      2.544663     -1.184458     -0.243325    0.00  -0.000109982  -0.000124671  -0.000252304
 H      0.306029      3.111039      0.281869    0.00   0.000101624   0.000027679   0.000075841
 H      3.708906      0.245624     -1.413190    0.00   0.000013670  -0.000020088  -0.000006147
 H      2.260481      2.192535     -0.834763    0.00   0.000079683   0.000001251   0.000050159
 C      0.116558      2.129851      0.694949    0.00   0.000862790   0.000400706   0.000492588
 C     -0.484474     -0.550486      1.744435    0.00   0.000586636   0.000477931   0.000592861
 H      1.239645     -2.382709      0.939630    0.00  -0.000018475   0.000009641  -0.000014099
 H      3.213652     -1.995117     -0.530551    0.00  -0.000043395  -0.000015696  -0.000044559
 H     -1.128694      0.216198      2.151131    0.00   0.000055783   0.000049323   0.000042147
 S     -2.116277     -0.306261     -0.380177    0.00  -0.001397325  -0.000740640  -0.001159569
 O     -1.811038     -1.433388     -1.172701    0.00  -0.000259345  -0.000330943  -0.000394454
 O     -1.986058      1.096748     -0.513608    0.00  -0.001844051  -0.000353546  -0.000341418
 H     -0.767009      2.103811      1.318998    0.00   0.000064745   0.000039435   0.000025786
 H     -0.717231     -1.537628      2.117052    0.00   0.000045949   0.000048507   0.000064588
19
 Energy =     -0.0106968411398
 C      2.838432      0.145250     -0.763344    0.00   0.000220417  -0.000112818  -0.000029849
 C      2.049238      1.192080     -0.452505    0.00   0.000671920   0.000074464   0.000348089
 C      0.876203      1.053776      0.424008    0.00   0.000659323   0.000255483   0.000371010
 C      0.574280     -0.300699      0.950935    0.00   0.000422221   0.000274857   0.000301471
 C      1.478186     -1.392160      0.555002    0.00   0.000012664   0.000072793  -0.000041088
 C      2.546201     -1.182619     -0.239874    0.00  -0.000119715  -0.000139121  -0.000278515
 H      0.288957      3.104546      0.269613    0.00   0.000114001   0.000031075   0.000091279
 H      3.706521      0.249054     -1.411615    0.00   0.000011425  -0.000022110  -0.000010811
 H      2.247743      2.191017     -0.842459    0.00   0.000083378   0.000002919   0.000051789
 C      0.104424      2.124494      0.687783    0.00   0.000953055   0.000441743   0.000583892
 C     -0.492882     -0.557034      1.735841    0.00   0.000669467   0.000515218   0.000699529
 H      1.242378     -2.383676      0.941680    0.00  -0.000017416   0.000009475  -0.000012720
 H      3.219636     -1.991145     -0.522767    0.00  -0.000045881  -0.000018487  -0.000049436
 H     -1.137058      0.208179      2.145586    0.00   0.000060690   0.000052429   0.000046076
 S     -2.109076     -0.302420     -0.373985    0.00  -0.001522038  -0.000780207  -0.001362078
 O     -1.808349     -1.429819     -1.168754    0.00  -0.000286001  -0.000391125  -0.000405683
 O     -1.967074      1.100076     -0.509920    0.00  -0.002012481  -0.000361454  -0.000409648
 H     -0.776464      2.098419      1.315667    0.00   0.000069978   0.000041652   0.000028845
 H     -0.724729     -1.545349      2.106154    0.00   0.000054993   0.000053214   0.000077846
19
 Energy =     -0.0104352103839
 C      2.835698      0.146722     -0.762749    0.00   0.000217159  -0.000125834  -0.000057335
 C      2.041125      1.191007     -0.456711    0.00   0.000699060   0.000080976   0.000360839
 C      0.868298      1.050325      0.419326    0.00   0.000703851   0.000275439   0.000410286
 C      0.569302     -0.304030      0.946951    0.00   0.000459115   0.000291474   0.000342224
 C      1.477871     -1.392930      0.555482    0.00   0.000026879   0.000074018  -0.000031170
 C      2.547701     -1.180781     -0.236448    0.00  -0.000126682  -0.000153437  -0.000303163
 H      0.271573      3.097823      0.256273    0.00   0.000128678   0.000034978   0.000110100
 H      3.704661      0.252470     -1.409497    0.00   0.000009090  -0.000024302  -0.000015753
 H      2.235739      2.189546     -0.849655    0.00   0.000086502   0.000004500   0.000052700
 C      0.092261      2.119151      0.680111    0.00   0.001054965   0.000489145   0.000689572
 C     -0.501587     -0.563412      1.726691    0.00   0.000763140   0.000553041   0.000822067
 H      1.244707     -2.384587      0.943365    0.00  -0.000016379   0.000009257  -0.000011623
 H      3.225413     -1.987245     -0.515061    0.00  -0.000047727  -0.000021332  -0.000054039
 H     -1.145223      0.200408      2.140124    0.00   0.000065897   0.000055273   0.000049947
 S     -2.101981     -0.298789     -0.367414    0.00  -0.001654359  -0.000817886  -0.001590499
 O     -1.805665     -1.426015     -1.165094    0.00  -0.000315058  -0.000459275  -0.000413107
 O     -1.948310      1.103198     -0.505941    0.00  -0.002195248  -0.000368303  -0.000485884
 H     -0.785619      2.093328      1.312277    0.00   0.000075553   0.000043971   0.000031508
 H     -0.732824     -1.552978      2.094307    0.00   0.000065563   0.000058296   0.000093333
19
 Energy =     -0.0101464370214
 C      2.833273      0.148177     -0.761916    0.00   0.000213949  -0.000139359  -0.000085307
 C      2.033477      1.189987     -0.460617    0.00   0.000721883   0.000086837   0.000368771
 C      0.860694      1.046945      0.414667    0.00   0.000745693   0.000296089   0.000448023
 C      0.564437     -0.307195      0.942893    0.00   0.000493106   0.000306342   0.000381251
 C      1.477421     -1.393630      0.555832    0.00   0.000040125   0.000073638  -0.000023364
 C      2.549125     -1.178959     -0.233102    0.00  -0.000130002  -0.000167076  -0.000324602
 H      0.253756      3.090801      0.241748    0.00   0.000146159   0.000039569   0.000132803
 H      3.703260      0.255855     -1.406925    0.00   0.000006729  -0.000026612  -0.000020866
 H      2.224519      2.188153     -0.856270    0.00   0.000088854   0.000005866   0.000052643
 C      0.080039      2.113794      0.671926    0.00   0.001169983   0.000544775   0.000810369
 C     -0.510586     -0.569592      1.716986    0.00   0.000867991   0.000589622   0.000961639
 H      1.246692     -2.385426      0.944779    0.00  -0.000015447   0.000008911  -0.000010947
 H      3.230899     -1.983457     -0.507550    0.00  -0.000048750  -0.000024088  -0.000058054
 H     -1.153149      0.192915      2.134786    0.00   0.000071270   0.000057626   0.000053627
 S     -2.095005     -0.295374     -0.360490    0.00  -0.001793136  -0.000853182  -0.001842799
 O     -1.802992     -1.421986     -1.161731    0.00  -0.000345975  -0.000534705  -0.000416552
 O     -1.929776      1.106121     -0.501689    0.00  -0.002391631  -0.000374321  -0.000571187
 H     -0.794431      2.088529      1.308915    0.00   0.000081431   0.000046494   0.000033353
 H     -0.741527     -1.560486      2.081496    0.00   0.000077768   0.000063572   0.000111198
19
 Energy =    -0.00982810033514
 C      2.831122      0.149601     -0.760893    0.00   0.000210628  -0.000152785  -0.000112897
 C      2.026313      1.189030     -0.464190    0.00   0.000738966   0.000091647   0.000370558
 C      0.853436      1.043639      0.410084    0.00   0.000782798   0.000317152   0.000482593
 C      0.559743     -0.310175      0.938826    0.00   0.000522116   0.000318479   0.000416707
 C      1.476871     -1.394249      0.556102    0.00   0.000051769   0.000071147  -0.000018567
 C      2.550443     -1.177171     -0.229890    0.00  -0.000129036  -0.000179428  -0.000341135
 H      0.235366      3.083396      0.225954    0.00   0.000166935   0.000045108   0.000159711
 H      3.702254      0.259191     -1.403990    0.00   0.000004397  -0.000028970  -0.000026010
 H      2.214127      2.186864     -0.862231    0.00   0.000090240   0.000006883   0.000051411
 C      0.067721      2.108381      0.663236    0.00   0.001299043   0.000610746   0.000945895
 C     -0.519873     -0.575534      1.706732    0.00   0.000983585   0.000622236   0.001118623
 H      1.248397     -2.386171      0.946013    0.00  -0.000014671   0.000008350  -0.000010800
 H      3.236015     -1.979821     -0.500356    0.00  -0.000048790  -0.000026572  -0.000061128
 H     -1.160786      0.185742      2.129616    0.00   0.000076586   0.000059160   0.000056917
 S     -2.088161     -0.292177     -0.353247    0.00  -0.001936422  -0.000885393  -0.002114165
 O     -1.800337     -1.417755     -1.158667    0.00  -0.000377806  -0.000615785  -0.000416199
 O     -1.911478      1.108862     -0.497175    0.00  -0.002599410  -0.000380027  -0.000666671
 H     -0.802850      2.084000      1.305691    0.00   0.000087485   0.000049340   0.000033757
 H     -0.750837     -1.567828      2.067728    0.00   0.000091585   0.000068711   0.000131399
19
 Energy =    -0.00947807670855
 C      2.829216      0.150980     -0.759728    0.00   0.000206771  -0.000165353  -0.000139183
 C      2.019644      1.188147     -0.467404    0.00   0.000748779   0.000095068   0.000365038
 C      0.846568      1.040405      0.405629    0.00   0.000812817   0.000338192   0.000512353
 C      0.555281     -0.312949      0.934813    0.00   0.000544085   0.000326675   0.000446810
 C      1.476253     -1.394775      0.556337    0.00   0.000061283   0.000066036  -0.000017379
 C      2.551629     -1.175431     -0.226864    0.00  -0.000123412  -0.000189843  -0.000351136
 H      0.216257      3.075511      0.208831    0.00   0.000191331   0.000051922   0.000190810
 H      3.701580      0.262461     -1.400781    0.00   0.000002100  -0.000031283  -0.000031051
 H      2.204589      2.185707     -0.867478    0.00   0.000090473   0.000007445   0.000048820
 C      0.055259      2.102863      0.654055    0.00   0.001441963   0.000689142   0.001094124
 C     -0.529439     -0.581192      1.695937    0.00   0.001108228   0.000647191   0.001291972
 H      1.249877     -2.386806      0.947147    0.00  -0.000014052   0.000007500  -0.000011230
 H      3.240696     -1.976376     -0.493587    0.00  -0.000047750  -0.000028584  -0.000062961
 H     -1.168078      0.178943      2.124662    0.00   0.000081523   0.000059460   0.000059534
 S     -2.081458     -0.289195     -0.345735    0.00  -0.002080974  -0.000913599  -0.002396437
 O     -1.797711     -1.413355     -1.155892    0.00  -0.000409204  -0.000699465  -0.000412452
 O     -1.893423      1.111443     -0.492403    0.00  -0.002814279  -0.000386349  -0.000773200
 H     -0.810816      2.079704      1.302744    0.00   0.000093510   0.000052620   0.000031929
 H     -0.760743     -1.574945      2.053036    0.00   0.000106808   0.000073225   0.000153640
19
 Energy =    -0.00909487926737
 C      2.827531      0.152300     -0.758462    0.00   0.000201710  -0.000176155  -0.000163183
 C      2.013474      1.187343     -0.470241    0.00   0.000749650   0.000096939   0.000351280
 C      0.840125      1.037238      0.401343    0.00   0.000833256   0.000358505   0.000535611
 C      0.551102     -0.315499      0.930904    0.00   0.000557054   0.000329620   0.000470001
 C      1.475595     -1.395198      0.556575    0.00   0.000068361   0.000057750  -0.000019947
 C      2.552666     -1.173753     -0.224066    0.00  -0.000113228  -0.000197680  -0.000353277
 H      0.196285      3.067043      0.190362    0.00   0.000219319   0.000060380   0.000225522
 H      3.701185      0.265649     -1.397377    0.00  -0.000000143  -0.000033432  -0.000035800
 H      2.195917      2.184700     -0.871974    0.00   0.000089390   0.000007486   0.000044762
 C      0.042607      2.097180      0.644417    0.00   0.001596642   0.000781327   0.001250937
 C     -0.539272     -0.586509      1.684618    0.00   0.001238474   0.000660075   0.001478413
 H      1.251177     -2.387314      0.948248    0.00  -0.000013530   0.000006296  -0.000012203
 H      3.244893     -1.973156     -0.487335    0.00  -0.000045583  -0.000029925  -0.000063304
 H     -1.174957      0.172577      2.119976    0.00   0.000085649   0.000058060   0.000061088
 S     -2.074903     -0.286420     -0.338013    0.00  -0.002221601  -0.000936383  -0.002677518
 O     -1.795129     -1.408829     -1.153386    0.00  -0.000438384  -0.000781183  -0.000405785
 O     -1.875616      1.113899     -0.487369    0.00  -0.003029130  -0.000394527  -0.000890791
 H     -0.818255      2.075602      1.300236    0.00   0.000099185   0.000056357   0.000026984
 H     -0.771208     -1.581760      2.037491    0.00   0.000122907   0.000076491   0.000177211
19
 Energy =    -0.00867815433969
 C      2.826046      0.153544     -0.757134    0.00   0.000194649  -0.000184110  -0.000183755
 C      2.007798      1.186623     -0.472692    0.00   0.000739750   0.000097297   0.000328548
 C      0.834139      1.034128      0.397257    0.00   0.000841590   0.000377016   0.000550635
 C      0.547251     -0.317806      0.927134    0.00   0.000559432   0.000325944   0.000485038
 C      1.474919     -1.395508      0.556846    0.00   0.000072791   0.000045748  -0.000025875
 C      2.553548     -1.172146     -0.221529    0.00  -0.000099042  -0.000202297  -0.000346638
 H      0.175336      3.057891      0.170581    0.00   0.000250190   0.000070800   0.000262447
 H      3.701021      0.268741     -1.393852    0.00  -0.000002293  -0.000035265  -0.000040004
 H      2.188102      2.183853     -0.875698    0.00   0.000086846   0.000006999   0.000039202
 C      0.029715      2.091269      0.634363    0.00   0.001758006   0.000886870   0.001409636
 C     -0.549352     -0.591424      1.672800    0.00   0.001368383   0.000656257   0.001671425
 H      1.252330     -2.387679      0.949362    0.00  -0.000013012   0.000004680  -0.000013604
 H      3.248576     -1.970188     -0.481661    0.00  -0.000042316  -0.000030417  -0.000062022
 H     -1.181349      0.166705      2.115619    0.00   0.000088511   0.000054504   0.000061070
 S     -2.068502     -0.283846     -0.330148    0.00  -0.002350257  -0.000951613  -0.002940919
 O     -1.792604     -1.404232     -1.151126    0.00  -0.000463173  -0.000854615  -0.000396452
 O     -1.858061      1.116272     -0.482060    0.00  -0.003233107  -0.000406027  -0.001017690
 H     -0.825083      2.071657      1.298341    0.00   0.000104102   0.000060408   0.000018098
 H     -0.782167     -1.588190      2.021205    0.00   0.000138951   0.000077819   0.000200859
19
 Energy =    -0.00822939008651
 C      2.824744      0.154699     -0.755776    0.00   0.000184816  -0.000188057  -0.000199526
 C      2.002600      1.185983     -0.474755    0.00   0.000717047   0.000096446   0.000296375
 C      0.828630      1.031056      0.393390    0.00   0.000835446   0.000391925   0.000555505
 C      0.543762     -0.319855      0.923522    0.00   0.000550150   0.000314347   0.000490879
 C      1.474240     -1.395695      0.557169    0.00   0.000074299   0.000029604  -0.000034207
 C      2.554281     -1.170614     -0.219272    0.00  -0.000081879  -0.000203002  -0.000330827
 H      0.153348      3.047969      0.149584    0.00   0.000282223   0.000083257   0.000299104
 H      3.701044      0.271726     -1.390274    0.00  -0.000004259  -0.000036588  -0.000043308
 H      2.181118      2.183168     -0.878653    0.00   0.000082728   0.000006050   0.000032206
 C      0.016534      2.085070      0.623946    0.00   0.001916487   0.001002328   0.001560330
 C     -0.559662     -0.595879      1.660516    0.00   0.001488709   0.000631574   0.001859942
 H      1.253355     -2.387889      0.950517    0.00  -0.000012350   0.000002625  -0.000015232
 H      3.251739     -1.967494     -0.476598    0.00  -0.000038037  -0.000029920  -0.000059083
 H     -1.187173      0.161377      2.111665    0.00   0.000089582   0.000048428   0.000058873
 S     -2.062258     -0.281464     -0.322208    0.00  -0.002455034  -0.000956094  -0.003165094
 O     -1.790150     -1.399624     -1.149083    0.00  -0.000480969  -0.000911808  -0.000384250
 O     -1.840760      1.118615     -0.476465    0.00  -0.003410307  -0.000422049  -0.001149102
 H     -0.831206      2.067852      1.297233    0.00   0.000107831   0.000064389   0.000004729
 H     -0.793520     -1.594147      2.004334    0.00   0.000153517   0.000076544   0.000222687
19
 Energy =    -0.00775291187244
 C      2.823614      0.155748     -0.754415    0.00   0.000171593  -0.000186852  -0.000208848
 C      1.997861      1.185419     -0.476431    0.00   0.000679249   0.000094883   0.000254746
 C      0.823611      1.028002      0.389753    0.00   0.000812721   0.000400323   0.000547949
 C      0.540658     -0.321634      0.920064    0.00   0.000528723   0.000293861   0.000486238
 C      1.473567     -1.395745      0.557556    0.00   0.000072371   0.000009313  -0.000043429
 C      2.554878     -1.169157     -0.217304    0.00  -0.000063094  -0.000198915  -0.000305996
 H      0.130327      3.037216      0.127532    0.00   0.000312293   0.000097262   0.000331708
 H      3.701213      0.274592     -1.386708    0.00  -0.000005893  -0.000037163  -0.000045254
 H      2.174927      2.182637     -0.880859    0.00   0.000076955   0.000004773   0.000023997
 C      0.003019      2.078532      0.613221    0.00   0.002056089   0.001119557   0.001689018
 C     -0.570178     -0.599822      1.647807    0.00   0.001585724   0.000583088   0.002026769
 H      1.254262     -2.387933      0.951724    0.00  -0.000011411   0.000000148  -0.000016804
 H      3.254392     -1.965083     -0.472149    0.00  -0.000032897  -0.000028333  -0.000054548
 H     -1.192343      0.156626      2.108203    0.00   0.000088391   0.000039624   0.000053841
 S     -2.056177     -0.279266     -0.314261    0.00  -0.002518859  -0.000945485  -0.003322778
 O     -1.787776     -1.395070     -1.147227    0.00  -0.000488756  -0.000943129  -0.000368053
 O     -1.823706      1.120992     -0.470570    0.00  -0.003537904  -0.000442746  -0.001275485
 H     -0.836528      2.064193      1.297067    0.00   0.000110028   0.000067638  -0.000013151
 H     -0.805128     -1.599553      1.987077    0.00   0.000164675   0.000072154   0.000240082
19
 Energy =    -0.00725726845542
 C      2.822643      0.156674     -0.753073    0.00   0.000154640  -0.000179637  -0.000209786
 C      1.993550      1.184920     -0.477724    0.00   0.000623657   0.000093160   0.000204599
 C      0.819085      1.024936      0.386346    0.00   0.000771689   0.000397478   0.000524988
 C      0.537954     -0.323129      0.916744    0.00   0.000495315   0.000264148   0.000468835
 C      1.472905     -1.395648      0.558011    0.00   0.000066082  -0.000014199  -0.000051474
 C      2.555363     -1.167772     -0.215623    0.00  -0.000044127  -0.000188823  -0.000272842
 H      0.106367      3.025611      0.104650    0.00   0.000335546   0.000111358   0.000355063
 H      3.701485      0.277332     -1.383217    0.00  -0.000007001  -0.000036688  -0.000045294
 H      2.169474      2.182244     -0.882350    0.00   0.000069478   0.000003365   0.000015006
 C     -0.010875      2.071612      0.602241    0.00   0.002151408   0.001223819   0.001776161
 C     -0.580881     -0.603214      1.634723    0.00   0.001639557   0.000510001   0.002146508
 H      1.255052     -2.387801      0.952978    0.00  -0.000010072  -0.000002640  -0.000017959
 H      3.256563     -1.962961     -0.468293    0.00  -0.000027102  -0.000025604  -0.000048527
 H     -1.196770      0.152459      2.105336    0.00   0.000084653   0.000028009   0.000045420
 S     -2.050265     -0.277249     -0.306369    0.00  -0.002518210  -0.000914246  -0.003379583
 O     -1.785491     -1.390636     -1.145532    0.00  -0.000482899  -0.000937780  -0.000345640
 O     -1.806892      1.123476     -0.464364    0.00  -0.003583317  -0.000465445  -0.001380332
 H     -0.840952      2.060724      1.297970    0.00   0.000110645   0.000069297  -0.000034859
 H     -0.816819     -1.604343      1.969671    0.00   0.000170058   0.000064428   0.000249716
19
 Energy =    -0.00675716490116
 C      2.821823      0.157458     -0.751767    0.00   0.000134003  -0.000166458  -0.000200113
 C      1.989632      1.184476     -0.478638    0.00   0.000546700   0.000091659   0.000148784
 C      0.815049      1.021823      0.383162    0.00   0.000711257   0.000375465   0.000482574
 C      0.535661     -0.324333      0.913529    0.00   0.000451184   0.000226177   0.000433934
 C      1.472254     -1.395392      0.558536    0.00   0.000053780  -0.000038293  -0.000055533
 C      2.555763     -1.166448     -0.214221    0.00  -0.000025977  -0.000170670  -0.000232753
 H      0.081659      3.013190      0.081225    0.00   0.000345248   0.000122639   0.000362540
 H      3.701818      0.279940     -1.379862    0.00  -0.000007369  -0.000034802  -0.000042849
 H      2.164695      2.181962     -0.883178    0.00   0.000060255   0.000002054   0.000005958
 C     -0.025195      2.064287      0.591054    0.00   0.002163136   0.001291361   0.001794325
 C     -0.591750     -0.606031      1.621323    0.00   0.001621792   0.000414508   0.002182863
 H      1.255722     -2.387488      0.954264    0.00  -0.000008265  -0.000005477  -0.000018259
 H      3.258290     -1.961125     -0.464994    0.00  -0.000020913  -0.000021737  -0.000041142
 H     -1.200359      0.148851      2.103186    0.00   0.000078477   0.000013646   0.000033465
 S     -2.044531     -0.275414     -0.298587    0.00  -0.002421662  -0.000856291  -0.003292059
 O     -1.783299     -1.386387     -1.143980    0.00  -0.000458860  -0.000884255  -0.000313439
 O     -1.790299      1.126154     -0.457843    0.00  -0.003499974  -0.000481579  -0.001437253
 H     -0.844379      2.057528      1.300035    0.00   0.000110164   0.000068533  -0.000058716
 H     -0.828391     -1.608473      1.952382    0.00   0.000167025   0.000053521   0.000247673
19
 Energy =    -0.00627616209556
 C      2.821143      0.158081     -0.750510    0.00   0.000110339  -0.000149195  -0.000177191
 C      1.986065      1.184073     -0.479178    0.00   0.000443242   0.000090310   0.000093541
 C      0.811500      1.018624      0.380190    0.00   0.000631769   0.000320972   0.000415119
 C      0.533790     -0.325235      0.910376    0.00   0.000400036   0.000183132   0.000372485
 C      1.471613     -1.394965      0.559131    0.00   0.000032832  -0.000057441  -0.000051654
 C      2.556114     -1.165173     -0.213085    0.00  -0.000008385  -0.000141112  -0.000188125
 H      0.056485      3.000051      0.057593    0.00   0.000332946   0.000126410   0.000346519
 H      3.702168      0.282410     -1.376702    0.00  -0.000006880  -0.000031058  -0.000037435
 H      2.160516      2.181762     -0.883409    0.00   0.000049180   0.000001011  -0.000002112
 C     -0.039987      2.056549      0.579699    0.00   0.002030247   0.001286187   0.001704458
 C     -0.602774     -0.608268      1.607672    0.00   0.001491620   0.000302958   0.002085117
 H      1.256265     -2.386991      0.955557    0.00  -0.000006048  -0.000007878  -0.000017248
 H      3.259614     -1.959568     -0.462207    0.00  -0.000014681  -0.000016812  -0.000032521
 H     -1.203010      0.145746      2.101895    0.00   0.000070862  -0.000003473   0.000018810
 S     -2.038990     -0.273768     -0.290958    0.00  -0.002189103  -0.000767458  -0.003004331
 O     -1.781200     -1.382387     -1.142555    0.00  -0.000410523  -0.000772127  -0.000267015
 O     -1.773905      1.129129     -0.451012    0.00  -0.003220962  -0.000469567  -0.001406328
 H     -0.846711      2.054724      1.303321    0.00   0.000110463   0.000065061  -0.000081873
 H     -0.839620     -1.611922      1.935496    0.00   0.000153048   0.000040081   0.000229784
19
 Energy =    -0.00585050667036
 C      2.820598      0.158517     -0.749309    0.00   0.000084568  -0.000131474  -0.000137675
 C      1.982805      1.183704     -0.479349    0.00   0.000306605   0.000087466   0.000049353
 C      0.808440      1.015288      0.377417    0.00   0.000533304   0.000215688   0.000315141
 C      0.532364     -0.325829      0.907238    0.00   0.000346852   0.000139971   0.000270535
 C      1.470977     -1.394362      0.559799    0.00   0.000000114  -0.000062107  -0.000034652
 C      2.556451     -1.163930     -0.212203    0.00   0.000010436  -0.000095251  -0.000142209
 H      0.031214      2.986373      0.034132    0.00   0.000288290   0.000113713   0.000299268
 H      3.702492      0.284737     -1.373792    0.00  -0.000005605  -0.000024874  -0.000028719
 H      2.156862      2.181609     -0.883120    0.00   0.000035926   0.000000265  -0.000007798
 C     -0.055309      2.048410      0.568208    0.00   0.001665263   0.001155688   0.001448054
 C     -0.613945     -0.609935      1.593848    0.00   0.001194045   0.000186874   0.001782054
 H      1.256671     -2.386316      0.956824    0.00  -0.000003683  -0.000008979  -0.000014486
 H      3.260577     -1.958282     -0.459888    0.00  -0.000008909  -0.000011001  -0.000022821
 H     -1.204608      0.143060      2.101620    0.00   0.000063605  -0.000023017   0.000004131
 S     -2.033662     -0.272332     -0.283521    0.00  -0.001769771  -0.000643698  -0.002443223
 O     -1.779190     -1.378698     -1.141254    0.00  -0.000329182  -0.000593007  -0.000201474
 O     -1.757687      1.132524     -0.443887    0.00  -0.002650195  -0.000391039  -0.001228576
 H     -0.847827      2.052471      1.307869    0.00   0.000112389   0.000059489  -0.000098515
 H     -0.850273     -1.614689      1.919314    0.00   0.000125948   0.000025291   0.000191611
19
 Energy =     -0.0055340448767
 C      2.820152      0.158778     -0.748160    0.00   0.000066413  -0.000148175  -0.000079229
 C      1.979736      1.183354     -0.479224    0.00   0.000112668   0.000091855   0.000049448
 C      0.805804      1.011766      0.374805    0.00   0.000474550  -0.000013514   0.000174144
 C      0.531357     -0.326144      0.904085    0.00   0.000347571   0.000119764   0.000079504
 C      1.470340     -1.393589      0.560552    0.00  -0.000061938  -0.000032779   0.000014572
 C      2.556802     -1.162683     -0.211530    0.00   0.000050308  -0.000012610  -0.000110914
 H      0.006126      2.972316      0.011056    0.00   0.000220460   0.000097449   0.000218010
 H      3.702751      0.286950     -1.371132    0.00  -0.000004302  -0.000016175  -0.000018207
 H      2.153547      2.181459     -0.882487    0.00   0.000019972  -0.000000862  -0.000010762
 C     -0.071114      2.039957      0.556630    0.00   0.000847414   0.000836120   0.000955880
 C     -0.625253     -0.611173      1.579939    0.00   0.000617850   0.000092645   0.001211287
 H      1.256978     -2.385479      0.958080    0.00  -0.000002537  -0.000008192  -0.000011221
 H      3.261258     -1.957205     -0.457935    0.00  -0.000004775  -0.000004954  -0.000012875
 H     -1.205143      0.140550      2.102492    0.00   0.000071446  -0.000055765  -0.000007260
 S     -2.028541     -0.271088     -0.276261    0.00  -0.001135106  -0.000581369  -0.001527731
 O     -1.777256     -1.375297     -1.140070    0.00  -0.000204884  -0.000366284  -0.000118625
 O     -1.741568      1.136368     -0.436564    0.00  -0.001655356  -0.000071540  -0.000833079
 H     -0.847756      2.050961      1.313527    0.00   0.000152028   0.000059207  -0.000105828
 H     -0.860140     -1.616947      1.904018    0.00   0.000088217   0.000015180   0.000132885
19
 Energy =    -0.00540824935109
 C      2.778426      0.149294     -0.767076    0.00   0.000000489  -0.000003240   0.000000284
 C      1.935534      1.173776     -0.498450    0.00  -0.000002713   0.000001346   0.000003627
 C      0.762592      0.998520      0.352469    0.00   0.000012597  -0.000004596   0.000002505
 C      0.489755     -0.335266      0.880762    0.00  -0.000003470   0.000000435  -0.000002892
 C      1.428142     -1.401843      0.541453    0.00  -0.000001049  -0.000000300  -0.000000070
 C      2.515770     -1.170711     -0.231230    0.00   0.000001136   0.000002094  -0.000000421
 H     -0.058597      2.949392     -0.029973    0.00   0.000011280   0.000004735   0.000004119
 H      3.661324      0.279569     -1.389061    0.00   0.000000066   0.000000153   0.000000224
 H      2.109387      2.171963     -0.901325    0.00  -0.000000022  -0.000000146  -0.000000227
 C     -0.129570      2.021745      0.524933    0.00  -0.000034245  -0.000006816  -0.000019260
 C     -0.678303     -0.620868      1.546178    0.00  -0.000002821   0.000005038  -0.000006475
 H      1.215474     -2.393756      0.939081    0.00  -0.000000537  -0.000000160  -0.000000793
 H      3.219952     -1.965857     -0.476621    0.00  -0.000000241   0.000000032  -0.000000031
 H     -1.245017      0.129058      2.085538    0.00  -0.000000738  -0.000002310  -0.000003187
 S     -2.065426     -0.279674     -0.289414    0.00   0.000008203  -0.000013614   0.000011719
 O     -1.816941     -1.381968     -1.159088    0.00   0.000000935   0.000001581   0.000002985
 O     -1.767221      1.132243     -0.448841    0.00   0.000007391   0.000013621   0.000007001
 H     -0.886705      2.041768      1.301194    0.00   0.000004825  -0.000000709   0.000003701
 H     -0.909772     -1.627435      1.870988    0.00  -0.000001086   0.000002855  -0.000002809
19
 Energy =    -0.00558157844739
 C      2.819717      0.158417     -0.746034    0.00   0.000026960  -0.000194064   0.000126858
 C      1.974350      1.182805     -0.477718    0.00  -0.000410650   0.000044933   0.000203531
 C      0.802398      1.003881      0.370091    0.00   0.000172201  -0.000778596  -0.000284149
 C      0.531171     -0.325781      0.897397    0.00   0.000348390   0.000148099  -0.000567459
 C      1.468962     -1.391490      0.562312    0.00  -0.000202609   0.000172702   0.000189885
 C      2.557755     -1.160132     -0.210972    0.00   0.000148741   0.000238265  -0.000062320
 H     -0.040302      2.945075     -0.031044    0.00  -0.000145801  -0.000115222  -0.000115382
 H      3.702914      0.290796     -1.367032    0.00  -0.000003203   0.000014591   0.000014038
 H      2.148245      2.181074     -0.880205    0.00  -0.000022973  -0.000003896   0.000007075
 C     -0.105008      2.022140      0.533194    0.00  -0.002445461  -0.000878376  -0.001303315
 C     -0.648336     -0.611956      1.552375    0.00  -0.001604440   0.000018766  -0.001426722
 H      1.256988     -2.383425      0.960040    0.00  -0.000002582   0.000008103   0.000004172
 H      3.261663     -1.955902     -0.455349    0.00  -0.000001889   0.000005567   0.000007589
 H     -1.201873      0.136173      2.108542    0.00   0.000096598  -0.000091648   0.000040176
 S     -2.019293     -0.269653     -0.262609    0.00   0.001211150  -0.000241632   0.001956596
 O     -1.773609     -1.370032     -1.138148    0.00   0.000262486   0.000303039   0.000128051
 O     -1.709856      1.146725     -0.421160    0.00   0.002422421   0.001291736   0.001146684
 H     -0.842636      2.051182      1.328819    0.00   0.000192483   0.000063266   0.000010517
 H     -0.876386     -1.619316      1.877916    0.00  -0.000041822  -0.000005634  -0.000075826
19
 Energy =    -0.00620873273829
 C      2.819686      0.157788     -0.745043    0.00   0.000046023  -0.000359861   0.000293873
 C      1.971887      1.182616     -0.476436    0.00  -0.000833514   0.000043193   0.000471999
 C      0.801603      0.999473      0.367927    0.00   0.000144799  -0.001579955  -0.000678138
 C      0.531997     -0.325194      0.893829    0.00   0.000608338   0.000241722  -0.001203889
 C      1.468197     -1.390208      0.563337    0.00  -0.000361458   0.000409860   0.000396753
 C      2.558407     -1.158773     -0.211025    0.00   0.000292882   0.000486419  -0.000112244
 H     -0.060850      2.932465     -0.049496    0.00  -0.000437024  -0.000272624  -0.000375771
 H      3.702763      0.292451     -1.365600    0.00  -0.000005651   0.000036365   0.000029771
 H      2.146027      2.180783     -0.878857    0.00  -0.000051520  -0.000007589   0.000027779
 C     -0.123026      2.012987      0.521422    0.00  -0.005674063  -0.002431585  -0.003266166
 C     -0.660052     -0.611723      1.538954    0.00  -0.003654784   0.000090663  -0.003631121
 H      1.256735     -2.382291      0.960709    0.00  -0.000006051   0.000023823   0.000013398
 H      3.261493     -1.955592     -0.454581    0.00  -0.000007065   0.000008619   0.000014734
 H     -1.198130      0.133972      2.113735    0.00   0.000171337  -0.000134905   0.000110441
 S     -2.015193     -0.269493     -0.256208    0.00   0.002938155  -0.000330827   0.004764176
 O     -1.771874     -1.368142     -1.137411    0.00   0.000646823   0.000669432   0.000282978
 O     -1.694238      1.153360     -0.413272    0.00   0.005997313   0.003013784   0.002968635
 H     -0.837599      2.053162      1.338119    0.00   0.000307199   0.000101599   0.000107252
 H     -0.882574     -1.619685      1.867291    0.00  -0.000121739  -0.000008135  -0.000214461
19
 Energy =    -0.00747358774373
 C      2.819759      0.156855     -0.744072    0.00   0.000098199  -0.000666832   0.000513329
 C      1.969462      1.182533     -0.474903    0.00  -0.001370804   0.000058631   0.000921318
 C      0.801391      0.994753      0.365771    0.00   0.000249822  -0.002685889  -0.001201782
 C      0.533436     -0.324484      0.890110    0.00   0.001083831   0.000372538  -0.002079894
 C      1.467347     -1.388834      0.564495    0.00  -0.000579808   0.000761582   0.000706426
 C      2.559206     -1.157313     -0.211265    0.00   0.000529944   0.000843833  -0.000226047
 H     -0.079554      2.920892     -0.066198    0.00  -0.000760963  -0.000469032  -0.000662882
 H      3.702478      0.293962     -1.364499    0.00  -0.000013956   0.000062358   0.000040476
 H      2.143987      2.180439     -0.877555    0.00  -0.000086908  -0.000015572   0.000053926
 C     -0.141656      2.003927      0.509719    0.00  -0.010248714  -0.004587587  -0.005986211
 C     -0.671857     -0.611314      1.526005    0.00  -0.006387928   0.000266851  -0.006520175
 H      1.256418     -2.381174      0.961222    0.00  -0.000014288   0.000045154   0.000019129
 H      3.261153     -1.955433     -0.454066    0.00  -0.000019617   0.000007901   0.000017371
 H     -1.193148      0.131493      2.120114    0.00   0.000293950  -0.000189688   0.000243897
 S     -2.011453     -0.269732     -0.250073    0.00   0.004960865  -0.000783292   0.008371866
 O     -1.770186     -1.366654     -1.136809    0.00   0.001159574   0.000964323   0.000422830
 O     -1.678743      1.161013     -0.405423    0.00   0.010815626   0.005826584   0.005452148
 H     -0.830852      2.056528      1.348048    0.00   0.000488483   0.000189816   0.000279324
 H     -0.887579     -1.619795      1.858211    0.00  -0.000197306  -0.000001680  -0.000365049
19
 Energy =    -0.00956538988686
 C      2.819924      0.155651     -0.743111    0.00   0.000191687  -0.001139414   0.000788832
 C      1.967072      1.182570     -0.473146    0.00  -0.002009806   0.000127599   0.001551878
 C      0.801692      0.989854      0.363569    0.00   0.000523603  -0.004040343  -0.001896491
 C      0.535376     -0.323780      0.886287    0.00   0.001805918   0.000462497  -0.003175911
 C      1.466410     -1.387401      0.565771    0.00  -0.000870227   0.001203807   0.001131165
 C      2.560150     -1.155769     -0.211663    0.00   0.000879781   0.001316349  -0.000412193
 H     -0.096449      2.910391     -0.081183    0.00  -0.001092767  -0.000677701  -0.000951350
 H      3.702075      0.295349     -1.363699    0.00  -0.000029024   0.000091244   0.000043767
 H      2.142109      2.180063     -0.876324    0.00  -0.000126708  -0.000026906   0.000081611
 C     -0.160810      1.994968      0.498077    0.00  -0.016087134  -0.007250018  -0.009363554
 C     -0.683653     -0.610779      1.513555    0.00  -0.009710860   0.000509192  -0.009903307
 H      1.256065     -2.380117      0.961579    0.00  -0.000024739   0.000068336   0.000020307
 H      3.260674     -1.955404     -0.453765    0.00  -0.000039533   0.000002812   0.000014679
 H     -1.187298      0.128769      2.127136    0.00   0.000466312  -0.000262370   0.000430877
 S     -2.008042     -0.270324     -0.244179    0.00   0.007108859  -0.001745211   0.012628495
 O     -1.768532     -1.365490     -1.136300    0.00   0.001790537   0.001165244   0.000542918
 O     -1.663377      1.169555     -0.397615    0.00   0.016736434   0.009846247   0.008485310
 H     -0.822692      2.061009      1.358076    0.00   0.000751514   0.000340811   0.000497866
 H     -0.891717     -1.619723      1.850305    0.00  -0.000263846   0.000007827  -0.000514897
19
 Energy =     -0.0126230449683
 C      2.820164      0.154237     -0.742149    0.00   0.000317891  -0.001719495   0.001105290
 C      1.964720      1.182727     -0.471214    0.00  -0.002684502   0.000266543   0.002299305
 C      0.802351      0.984954      0.361263    0.00   0.000881959  -0.005404635  -0.002769015
 C      0.537633     -0.323223      0.882430    0.00   0.002627666   0.000382222  -0.004357772
 C      1.465407     -1.385944      0.567145    0.00  -0.001201359   0.001670614   0.001636270
 C      2.561225     -1.154166     -0.212173    0.00   0.001319434   0.001849888  -0.000638542
 H     -0.111770      2.900841     -0.094649    0.00  -0.001399279  -0.000873258  -0.001210361
 H      3.701571      0.296646     -1.363153    0.00  -0.000049852   0.000121499   0.000039785
 H      2.140360      2.179675     -0.875181    0.00  -0.000166672  -0.000038776   0.000107088
 C     -0.180361      1.986058      0.486474    0.00  -0.022642028  -0.010212959  -0.013105783
 C     -0.695330     -0.610175      1.501563    0.00  -0.013241414   0.000762255  -0.013433984
 H      1.255718     -2.379147      0.961805    0.00  -0.000032781   0.000088304   0.000017575
 H      3.260084     -1.955476     -0.453628    0.00  -0.000064200  -0.000006314   0.000007658
 H     -1.180918      0.125819      2.134347    0.00   0.000657775  -0.000350362   0.000622493
 S     -2.004910     -0.271211     -0.238471    0.00   0.009193221  -0.003127625   0.017194718
 O     -1.766892     -1.364565     -1.135860    0.00   0.002499506   0.001309383   0.000658967
 O     -1.648102      1.178867     -0.389856    0.00   0.023243849   0.014731670   0.011787469
 H     -0.813381      2.066366      1.367739    0.00   0.001070253   0.000535886   0.000705156
 H     -0.895278     -1.619569      1.843194    0.00  -0.000329466   0.000015160  -0.000666316
19
 Energy =     -0.0166774836582
 C      2.820456      0.152696     -0.741173    0.00   0.000452414  -0.002277881   0.001433353
 C      1.962419      1.182992     -0.469160    0.00  -0.003285965   0.000461348   0.003045848
 C      0.803165      0.980240      0.358796    0.00   0.001127335  -0.006460552  -0.003768992
 C      0.539990     -0.322939      0.878610    0.00   0.003282300   0.000034280  -0.005430602
 C      1.464374     -1.384500      0.568593    0.00  -0.001500716   0.002070370   0.002146095
 C      2.562403     -1.152538     -0.212743    0.00   0.001783237   0.002346272  -0.000840075
 H     -0.125823      2.892050     -0.106858    0.00  -0.001648746  -0.001034854  -0.001414254
 H      3.700986      0.297891     -1.362803    0.00  -0.000073599   0.000151345   0.000031335
 H      2.138708      2.179296     -0.874120    0.00  -0.000201625  -0.000047461   0.000127959
 C     -0.200177      1.977093      0.474865    0.00  -0.029005672  -0.013200986  -0.016774731
 C     -0.706792     -0.609549      1.489931    0.00  -0.016443550   0.000968232  -0.016718248
 H      1.255419     -2.378282      0.961939    0.00  -0.000033357   0.000100405   0.000013432
 H      3.259415     -1.955625     -0.453604    0.00  -0.000088834  -0.000017919  -0.000001122
 H     -1.174358      0.122672      2.141305    0.00   0.000823465  -0.000443811   0.000759398
 S     -2.001986     -0.272321     -0.232872    0.00   0.011052113  -0.004659338   0.021640022
 O     -1.765244     -1.363785     -1.135454    0.00   0.003226572   0.001463495   0.000788631
 O     -1.632867      1.188806     -0.382134    0.00   0.029548690   0.019796480   0.014951517
 H     -0.803228      2.072328      1.376603    0.00   0.001390710   0.000734804   0.000834521
 H     -0.898578     -1.619418      1.836470    0.00  -0.000404772   0.000015772  -0.000824090
19
 Energy =     -0.0216297283526
 C      2.820779      0.151110     -0.740172    0.00   0.000567951  -0.002681022   0.001742824
 C      1.960192      1.183350     -0.467034    0.00  -0.003717972   0.000677582   0.003672372
 C      0.803932      0.975855      0.356126    0.00   0.001072095  -0.007000534  -0.004804115
 C      0.542240     -0.323011      0.874875    0.00   0.003543014  -0.000575058  -0.006247836
 C      1.463354     -1.383105      0.570086    0.00  -0.001694356   0.002324251   0.002580124
 C      2.563655     -1.150923     -0.213319    0.00   0.002195356   0.002713791  -0.000952489
 H     -0.138879      2.883821     -0.118077    0.00  -0.001816554  -0.001149208  -0.001547988
 H      3.700336      0.299123     -1.362587    0.00  -0.000096554   0.000179139   0.000022772
 H      2.137130      2.178946     -0.873121    0.00  -0.000227329  -0.000049994   0.000144049
 C     -0.220126      1.967965      0.463202    0.00  -0.034259212  -0.015912375  -0.019930682
 C     -0.717976     -0.608935      1.478529    0.00  -0.018878402   0.001082276  -0.019449531
 H      1.255209     -2.377530      0.962025    0.00  -0.000023231   0.000102284   0.000011249
 H      3.258699     -1.955830     -0.453648    0.00  -0.000108287  -0.000029627  -0.000008489
 H     -1.167924      0.119356      2.147644    0.00   0.000925800  -0.000530728   0.000801945
 S     -1.999195     -0.273584     -0.227298    0.00   0.012594851  -0.006034238   0.025593285
 O     -1.763561     -1.363056     -1.135053    0.00   0.003913436   0.001696222   0.000947073
 O     -1.617629      1.199230     -0.374437    0.00   0.034850326   0.024284825   0.017570171
 H     -0.792556      2.078621      1.384319    0.00   0.001654650   0.000895290   0.000843322
 H     -0.901896     -1.619331      1.829769    0.00  -0.000495582   0.000007122  -0.000988056
19
 Energy =     -0.0272748999196
 C      2.821117      0.149555     -0.739133    0.00   0.000646565  -0.002850459   0.002014211
 C      1.958052      1.183784     -0.464871    0.00  -0.003938116   0.000879918   0.004103690
 C      0.804479      0.971866      0.353220    0.00   0.000641428  -0.007017636  -0.005777396
 C      0.544228     -0.323472      0.871232    0.00   0.003330883  -0.001342537  -0.006770346
 C      1.462386     -1.381789      0.571605    0.00  -0.001743495   0.002394472   0.002886393
 C      2.564958     -1.149349     -0.213856    0.00   0.002503092   0.002905967  -0.000939991
 H     -0.151120      2.876014     -0.128525    0.00  -0.001887575  -0.001208736  -0.001608601
 H      3.699634      0.300375     -1.362449    0.00  -0.000115319   0.000203717   0.000018194
 H      2.135612      2.178647     -0.872151    0.00  -0.000241646  -0.000045335   0.000156900
 C     -0.240079      1.958603      0.451451    0.00  -0.037748033  -0.018053816  -0.022240543
 C     -0.728865     -0.608363      1.467219    0.00  -0.020353272   0.001078480  -0.021471612
 H      1.255129     -2.376894      0.962101    0.00  -0.000001887   0.000094264   0.000013895
 H      3.257967     -1.956074     -0.453724    0.00  -0.000118768  -0.000038898  -0.000011830
 H     -1.161845      0.115888      2.153107    0.00   0.000948606  -0.000601897   0.000743913
 S     -1.996463     -0.274942     -0.221663    0.00   0.013792152  -0.007043335   0.028831305
 O     -1.761816     -1.362295     -1.134627    0.00   0.004521198   0.002049982   0.001141465
 O     -1.602379      1.210015     -0.366767    0.00   0.038541983   0.027617331   0.019331786
 H     -0.781655      2.085011      1.390642    0.00   0.001821601   0.000990114   0.000729498
 H     -0.905453     -1.619352      1.822806    0.00  -0.000599397  -0.000011595  -0.001150933
19
 Energy =     -0.0333455376938
 C      2.821461      0.148087     -0.738039    0.00   0.000682924  -0.002772878   0.002240551
 C      1.956002      1.184282     -0.462696    0.00  -0.003956606   0.001042922   0.004316062
 C      0.804676      0.968272      0.350049    0.00  -0.000116188  -0.006648546  -0.006614985
 C      0.545848     -0.324318      0.867651    0.00   0.002701112  -0.002133413  -0.007043927
 C      1.461496     -1.380576      0.573137    0.00  -0.001650059   0.002284331   0.003047995
 C      2.566296     -1.147834     -0.214315    0.00   0.002685799   0.002923618  -0.000798200
 H     -0.162625      2.868549     -0.138374    0.00  -0.001855310  -0.001209254  -0.001601160
 H      3.698891      0.301678     -1.362332    0.00  -0.000127565   0.000224262   0.000020572
 H      2.134145      2.178416     -0.871173    0.00  -0.000244355  -0.000034114   0.000168710
 C     -0.259902      1.948991      0.439602    0.00  -0.039118826  -0.019356843  -0.023491654
 C     -0.739495     -0.607862      1.455859    0.00  -0.020888715   0.000946996  -0.022749909
 H      1.255212     -2.376378      0.962209    0.00   0.000028965   0.000078588   0.000023096
 H      3.257254     -1.956339     -0.453797    0.00  -0.000118229  -0.000043597  -0.000009501
 H     -1.156280      0.112264      2.157535    0.00   0.000895681  -0.000653135   0.000604495
 S     -1.993727     -0.276358     -0.215877    0.00   0.014635187  -0.007608986   0.031264100
 O     -1.759979     -1.361425     -1.134149    0.00   0.005033786   0.002533925   0.001369492
 O     -1.587143      1.221050     -0.359152    0.00   0.040243283   0.029454198   0.020032279
 H     -0.770757      2.091317      1.395432    0.00   0.001876307   0.001011594   0.000523453
 H     -0.909417     -1.619518      1.815360    0.00  -0.000707190  -0.000039668  -0.001301468
19
 Energy =     -0.0395464899216
 C      2.821805      0.146747     -0.736867    0.00   0.000679894  -0.002477432   0.002422972
 C      1.954033      1.184838     -0.460514    0.00  -0.003809605   0.001150424   0.004318433
 C      0.804425      0.965016      0.346566    0.00  -0.001076608  -0.006072564  -0.007270512
 C      0.547027     -0.325536      0.864062    0.00   0.001772710  -0.002836295  -0.007147314
 C      1.460704     -1.379483      0.574682    0.00  -0.001440925   0.002021827   0.003070287
 C      2.567666     -1.146383     -0.214662    0.00   0.002745591   0.002795626  -0.000541581
 H     -0.173387      2.861399     -0.147765    0.00  -0.001719923  -0.001148661  -0.001533860
 H      3.698119      0.303063     -1.362181    0.00  -0.000131736   0.000240250   0.000031687
 H      2.132723      2.178271     -0.870141    0.00  -0.000236302  -0.000017780   0.000181555
 C     -0.279439      1.939175      0.427667    0.00  -0.038220200  -0.019583994  -0.023553393
 C     -0.749950     -0.607467      1.444280    0.00  -0.020607335   0.000689103  -0.023308362
 H      1.255497     -2.375983      0.962393    0.00   0.000066377   0.000058088   0.000039715
 H      3.256591     -1.956606     -0.453834    0.00  -0.000105906  -0.000042130  -0.000000504
 H     -1.151331      0.108451      2.160838    0.00   0.000782422  -0.000684830   0.000413250
 S     -1.990924     -0.277809     -0.209833    0.00   0.015100184  -0.007749947   0.032872551
 O     -1.758005     -1.360368     -1.133590    0.00   0.005451807   0.003132527   0.001620856
 O     -1.571992      1.232240     -0.351650    0.00   0.039732628   0.029635285   0.019541353
 H     -0.760025      2.097416      1.398639    0.00   0.001824010   0.000966812   0.000270649
 H     -0.913927     -1.619876      1.807231    0.00  -0.000807082  -0.000076308  -0.001427782
19
 Energy =     -0.0455748798643
 C      2.822148      0.145571     -0.735577    0.00   0.000645428  -0.002011349   0.002564700
 C      1.952122      1.185448     -0.458322    0.00  -0.003534783   0.001191575   0.004130718
 C      0.803643      0.961999      0.342698    0.00  -0.002088132  -0.005443699  -0.007714568
 C      0.547702     -0.327122      0.860351    0.00   0.000671901  -0.003383293  -0.007154684
 C      1.460022     -1.378527      0.576247    0.00  -0.001152091   0.001643095   0.002966475
 C      2.569076     -1.144988     -0.214861    0.00   0.002695282   0.002559820  -0.000190950
 H     -0.183319      2.854586     -0.156827    0.00  -0.001486715  -0.001026885  -0.001415198
 H      3.697331      0.304572     -1.361930    0.00  -0.000126632   0.000251170   0.000052602
 H      2.131337      2.178233     -0.868991    0.00  -0.000218507   0.000002094   0.000197036
 C     -0.298482      1.929271      0.415682    0.00  -0.035012895  -0.018538535  -0.022345062
 C     -0.760370     -0.607223      1.432261    0.00  -0.019640906   0.000311284  -0.023175011
 H      1.256031     -2.375709      0.962709    0.00   0.000107038   0.000035622   0.000063946
 H      3.256020     -1.956846     -0.453794    0.00  -0.000081600  -0.000033286   0.000016128
 H     -1.147069      0.104374      2.162954    0.00   0.000628185  -0.000700203   0.000200190
 S     -1.987991     -0.279291     -0.203386    0.00   0.015128878  -0.007532558   0.033649622
 O     -1.755830     -1.359031     -1.132915    0.00   0.005784680   0.003815781   0.001878580
 O     -1.557050      1.243492     -0.344364    0.00   0.036885464   0.028109135   0.017776205
 H     -0.749545      2.103246      1.400281    0.00   0.001681893   0.000870960   0.000018265
 H     -0.919126     -1.620490      1.798188    0.00  -0.000886487  -0.000120727  -0.001518995
19
 Energy =     -0.0511339283368
 C      2.822493      0.144595     -0.734111    0.00   0.000591513  -0.001426758   0.002666426
 C      1.950237      1.186110     -0.456102    0.00  -0.003157122   0.001156828   0.003769452
 C      0.802242      0.959083      0.338321    0.00  -0.002997718  -0.004863548  -0.007920092
 C      0.547787     -0.329103      0.856343    0.00  -0.000490574  -0.003745412  -0.007119354
 C      1.459459     -1.377727      0.577852    0.00  -0.000820161   0.001182800   0.002747291
 C      2.570548     -1.143632     -0.214857    0.00   0.002550680   0.002252637   0.000233491
 H     -0.192236      2.848186     -0.165690    0.00  -0.001166551  -0.000847315  -0.001252679
 H      3.696548      0.306262     -1.361484    0.00  -0.000110722   0.000256181   0.000084092
 H      2.129982      2.178330     -0.867628    0.00  -0.000191577   0.000024008   0.000216089
 C     -0.316708      1.919493      0.403724    0.00  -0.029564844  -0.016097240  -0.019844303
 C     -0.770952     -0.607200      1.419498    0.00  -0.018079181  -0.000179120  -0.022342242
 H      1.256881     -2.375560      0.963239    0.00   0.000147562   0.000013684   0.000095453
 H      3.255603     -1.957019     -0.453607    0.00  -0.000045034  -0.000016095   0.000041928
 H     -1.143557      0.099885      2.163819    0.00   0.000452829  -0.000703893  -0.000007577
 S     -1.984860     -0.280821     -0.196321    0.00   0.014616272  -0.007033303   0.033555098
 O     -1.753348     -1.357283     -1.132078    0.00   0.006044174   0.004543905   0.002118080
 O     -1.542533      1.254700     -0.337473    0.00   0.031680576   0.024912617   0.014715767
 H     -0.739325      2.108805      1.400419    0.00   0.001472061   0.000742614  -0.000192552
 H     -0.925190     -1.621472      1.787914    0.00  -0.000932182  -0.000172591  -0.001564366
19
 Energy =     -0.0559565239462
 C      2.822855      0.143873     -0.732369    0.00   0.000537143  -0.000780913   0.002722412
 C      1.948343      1.186821     -0.453834    0.00  -0.002685010   0.001036441   0.003242495
 C      0.800105      0.956077      0.333229    0.00  -0.003658990  -0.004375944  -0.007848710
 C      0.547134     -0.331566      0.851753    0.00  -0.001612918  -0.003918120  -0.007068561
 C      1.459031     -1.377122      0.579523    0.00  -0.000482172   0.000672090   0.002415336
 C      2.572126     -1.142282     -0.214557    0.00   0.002329080   0.001906254   0.000712594
 H     -0.199778      2.842365     -0.174489    0.00  -0.000780632  -0.000620701  -0.001053879
 H      3.695820      0.308222     -1.360685    0.00  -0.000081506   0.000253588   0.000126794
 H      2.128661      2.178612     -0.865894    0.00  -0.000155349   0.000046342   0.000238374
 C     -0.333554      1.910236      0.391946    0.00  -0.022184019  -0.012305517  -0.016167146
 C     -0.781960     -0.607525      1.405559    0.00  -0.015948183  -0.000776497  -0.020733478
 H      1.258160     -2.375549      0.964118    0.00   0.000184199  -0.000005623   0.000132926
 H      3.255454     -1.957047     -0.453148    0.00   0.000004521   0.000010161   0.000079578
 H     -1.140874      0.094711      2.163319    0.00   0.000277204  -0.000700753  -0.000183412
 S     -1.981454     -0.282436     -0.188312    0.00   0.013397455  -0.006311640   0.032474239
 O     -1.750374     -1.354913     -1.131008    0.00   0.006238560   0.005263692   0.002302220
 O     -1.528852      1.265701     -0.331303    0.00   0.024331759   0.020237635   0.010490189
 H     -0.729304      2.114161      1.399133    0.00   0.001217300   0.000601657  -0.000331275
 H     -0.932354     -1.623022      1.775925    0.00  -0.000928442  -0.000232154  -0.001550695
19
 Energy =     -0.0598588425781
 C      2.823270      0.143499     -0.730191    0.00   0.000515565  -0.000151117   0.002717402
 C      1.946422      1.187567     -0.451518    0.00  -0.002118841   0.000824219   0.002557678
 C      0.797070      0.952726      0.327117    0.00  -0.003938650  -0.003962957  -0.007447564
 C      0.545477     -0.334680      0.846124    0.00  -0.002568765  -0.003905848  -0.006994724
 C      1.458763     -1.376794      0.581274    0.00  -0.000182194   0.000145545   0.001964753
 C      2.573877     -1.140897     -0.213787    0.00   0.002056639   0.001551571   0.001219533
 H     -0.205271      2.837452     -0.183338    0.00  -0.000373894  -0.000374640  -0.000832221
 H      3.695282      0.310575     -1.359232    0.00  -0.000035306   0.000240342   0.000180518
 H      2.127420      2.179165     -0.863531    0.00  -0.000109378   0.000066240   0.000260690
 C     -0.347979      1.902236      0.380663    0.00  -0.013776336  -0.007607876  -0.011772062
 C     -0.793641     -0.608448      1.389955    0.00  -0.013220759  -0.001471404  -0.018184392
 H      1.260053     -2.375703      0.965580    0.00   0.000211786  -0.000020526   0.000172102
 H      3.255810     -1.956786     -0.452144    0.00   0.000067808   0.000045064   0.000133068
 H     -1.139130      0.088366      2.161315    0.00   0.000128237  -0.000695184  -0.000295669
 S     -1.977740     -0.284185     -0.178898    0.00   0.011247950  -0.005385637   0.030187539
 O     -1.746596     -1.351571     -1.129606    0.00   0.006364146   0.005894175   0.002370621
 O     -1.516812      1.276180     -0.326447    0.00   0.015646132   0.014638564   0.005606431
 H     -0.719406      2.119454      1.396512    0.00   0.000940619   0.000468988  -0.000384233
 H     -0.940863     -1.625521      1.761558    0.00  -0.000854757  -0.000299521  -0.001459470
19
 Energy =     -0.0628286740081
 C      2.823837      0.143610     -0.727373    0.00   0.000579317   0.000341611   0.002631992
 C      1.944536      1.188281     -0.449264    0.00  -0.001490263   0.000535385   0.001765926
 C      0.793013      0.948756      0.319688    0.00  -0.003763827  -0.003544919  -0.006695506
 C      0.542454     -0.338673      0.838836    0.00  -0.003157387  -0.003711725  -0.006829266
 C      1.458685     -1.376906      0.583037    0.00   0.000023607  -0.000338864   0.001396878
 C      2.575893     -1.139437     -0.212248    0.00   0.001790859   0.001223427   0.001695376
 H     -0.207679      2.833982     -0.192233    0.00  -0.000033366  -0.000165090  -0.000620870
 H      3.695278      0.313420     -1.356589    0.00   0.000029884   0.000213136   0.000241189
 H      2.126420      2.180100     -0.860191    0.00  -0.000055949   0.000077803   0.000273056
 C     -0.358350      1.896673      0.370424    0.00  -0.006297869  -0.003174128  -0.007716051
 C     -0.805847     -0.610431      1.372652    0.00  -0.009931745  -0.002217657  -0.014551629
 H      1.262792     -2.376065      0.967951    0.00   0.000222306  -0.000029768   0.000201025
 H      3.257152     -1.955965     -0.450026    0.00   0.000142241   0.000083964   0.000204703
 H     -1.138331      0.080111      2.157915    0.00   0.000044677  -0.000688527  -0.000304967
 S     -1.973917     -0.286077     -0.167681    0.00   0.008012284  -0.004222240   0.026470356
 O     -1.741555     -1.346749     -1.127784    0.00   0.006389468   0.006314224   0.002235697
 O     -1.507800      1.285534     -0.323826    0.00   0.007515915   0.009308494   0.001241258
 H     -0.709741      2.124880      1.392658    0.00   0.000671739   0.000365000  -0.000366584
 H     -0.950574     -1.629632      1.744360    0.00  -0.000691892  -0.000370126  -0.001272582
19
 Energy =     -0.0650449250254
 C      2.824779      0.144271     -0.723776    0.00   0.000766931   0.000575128   0.002476093
 C      1.942882      1.188811     -0.447358    0.00  -0.000913199   0.000227168   0.001011454
 C      0.788088      0.944099      0.310985    0.00  -0.003240546  -0.003042387  -0.005726979
 C      0.537964     -0.343620      0.829477    0.00  -0.003166056  -0.003347643  -0.006424309
 C      1.458789     -1.377665      0.584534    0.00   0.000105691  -0.000694924   0.000758665
 C      2.578288     -1.137910     -0.209603    0.00   0.001631213   0.000947725   0.002037497
 H     -0.206444      2.832266     -0.201169    0.00   0.000146217  -0.000050930  -0.000474226
 H      3.696474      0.316666     -1.352049    0.00   0.000105235   0.000174930   0.000297424
 H      2.125971      2.181421     -0.855727    0.00  -0.000006250   0.000072434   0.000258995
 C     -0.363660      1.894396      0.361526    0.00  -0.001873439  -0.000459781  -0.005164229
 C     -0.817371     -0.614091      1.355212    0.00  -0.006450022  -0.002867270  -0.010141037
 H      1.266430     -2.376686      0.971374    0.00   0.000207631  -0.000034063   0.000198308
 H      3.260212     -1.954262     -0.445886    0.00   0.000215615   0.000115108   0.000285045
 H     -1.137826      0.069232      2.154262    0.00   0.000058821  -0.000675358  -0.000196391
 S     -1.970738     -0.287926     -0.154969    0.00   0.004028344  -0.002816265   0.021558087
 O     -1.734860     -1.340016     -1.125631    0.00   0.006244000   0.006428760   0.001843747
 O     -1.503038      1.293174     -0.324044    0.00   0.002142620   0.005575640  -0.001266775
 H     -0.700784      2.130606      1.387646    0.00   0.000451660   0.000296337  -0.000326754
 H     -0.960119     -1.636145      1.725209    0.00  -0.000454466  -0.000424608  -0.001004615
19
 Energy =     -0.0667249854917
 C      2.826467      0.145328     -0.719347    0.00   0.001042522   0.000570007   0.002308959
 C      1.941623      1.188975     -0.446090    0.00  -0.000502220  -0.000046073   0.000428415
 C      0.782679      0.938961      0.301312    0.00  -0.002615169  -0.002498174  -0.004791978
 C      0.532549     -0.349330      0.818263    0.00  -0.002635849  -0.002860275  -0.005651558
 C      1.459017     -1.379171      0.585329    0.00   0.000129329  -0.000873082   0.000142326
 C      2.581317     -1.136367     -0.205682    0.00   0.001640548   0.000712096   0.002174183
 H     -0.202736      2.831575     -0.210816    0.00   0.000168023  -0.000030344  -0.000412397
 H      3.699641      0.320097     -1.345007    0.00   0.000170601   0.000138770   0.000337616
 H      2.126283      2.182854     -0.850580    0.00   0.000023588   0.000048018   0.000209588
 C     -0.365387      1.894547      0.353127    0.00  -0.000368802   0.000371068  -0.004056743
 C     -0.826429     -0.619835      1.340415    0.00  -0.003445388  -0.003193753  -0.005915433
 H      1.270620     -2.377633      0.975320    0.00   0.000169088  -0.000037620   0.000150228
 H      3.265698     -1.951560     -0.438808    0.00   0.000269885   0.000128407   0.000349137
 H     -1.135902      0.055375      2.152666    0.00   0.000145418  -0.000645083  -0.000033478
 S     -1.969309     -0.289341     -0.141787    0.00   0.000276005  -0.001349425   0.016420978
 O     -1.726413     -1.331187     -1.123495    0.00   0.005848424   0.006294910   0.001277023
 O     -1.502133      1.299266     -0.326429    0.00  -0.000407546   0.003458526  -0.001912772
 H     -0.692846      2.136739      1.381309    0.00   0.000304413   0.000245545  -0.000302236
 H     -0.967222     -1.645499      1.706261    0.00  -0.000212872  -0.000433519  -0.000721857
19
 Energy =     -0.0680361563579
 C      2.829311      0.146523     -0.714024    0.00   0.001323584   0.000467828   0.002179661
 C      1.940768      1.188601     -0.445620    0.00  -0.000259524  -0.000275817   0.000022152
 C      0.777152      0.933586      0.290932    0.00  -0.002047930  -0.002040923  -0.004021662
 C      0.527178     -0.355434      0.806126    0.00  -0.001886973  -0.002343403  -0.004595106
 C      1.459395     -1.381338      0.585031    0.00   0.000187753  -0.000898371  -0.000348269
 C      2.585389     -1.134912     -0.200573    0.00   0.001763651   0.000504220   0.002128217
 H     -0.198649      2.830528     -0.222285    0.00   0.000115178  -0.000058078  -0.000396297
 H      3.705279      0.323653     -1.335179    0.00   0.000212293   0.000115575   0.000358714
 H      2.127152      2.183875     -0.845807    0.00   0.000027556   0.000014210   0.000135008
 C     -0.365920      1.895345      0.344103    0.00  -0.000181109   0.000245377  -0.003581861
 C     -0.831982     -0.627407      1.330208    0.00  -0.001424597  -0.003065306  -0.002874522
 H      1.274725     -2.379040      0.978509    0.00   0.000121115  -0.000045300   0.000071199
 H      3.273932     -1.948083     -0.428507    0.00   0.000293953   0.000125485   0.000374953
 H     -1.130926      0.038955      2.154891    0.00   0.000227951  -0.000584280   0.000086090
 S     -1.970340     -0.289947     -0.129141    0.00  -0.002278901  -0.000186699   0.012162953
 O     -1.716539     -1.320247     -1.121816    0.00   0.005183615   0.006044161   0.000705344
 O     -1.504033      1.304167     -0.329651    0.00  -0.001551409   0.002169946  -0.001625020
 H     -0.685792      2.143141      1.373435    0.00   0.000218299   0.000197908  -0.000287536
 H     -0.970449     -1.657214      1.689410    0.00  -0.000044505  -0.000386533  -0.000494020
19
 Energy =     -0.0691100309398
 C      2.833511      0.147685     -0.707850    0.00   0.001542525   0.000375617   0.002083778
 C      1.940246      1.187563     -0.446015    0.00  -0.000125292  -0.000457009  -0.000256061
 C      0.771877      0.928147      0.280249    0.00  -0.001587703  -0.001723199  -0.003416719
 C      0.522704     -0.361480      0.794426    0.00  -0.001227246  -0.001897609  -0.003550236
 C      1.460076     -1.383910      0.583560    0.00   0.000289948  -0.000838716  -0.000637978
 C      2.590725     -1.133663     -0.194640    0.00   0.001877980   0.000346578   0.001987384
 H     -0.195674      2.828133     -0.235913    0.00   0.000056644  -0.000093015  -0.000386025
 H      3.713317      0.327418     -1.322866    0.00   0.000231059   0.000104167   0.000364286
 H      2.128001      2.183978     -0.842658    0.00   0.000014952  -0.000016206   0.000057438
 C     -0.366575      1.895535      0.334195    0.00  -0.000276530  -0.000085186  -0.003261018
 C     -0.834356     -0.635698      1.324411    0.00  -0.000381067  -0.002600466  -0.001262141
 H      1.278188     -2.381028      0.979636    0.00   0.000081873  -0.000055769  -0.000004115
 H      3.284464     -1.944290     -0.415821    0.00   0.000290774   0.000113892   0.000364468
 H     -1.122994      0.021686      2.160407    0.00   0.000257629  -0.000490428   0.000126482
 S     -1.973581     -0.289712     -0.117606    0.00  -0.003422393   0.000421957   0.009229968
 O     -1.706161     -1.307541     -1.120932    0.00   0.004340731   0.005734843   0.000235831
 O     -1.508160      1.307860     -0.332579    0.00  -0.002167477   0.001312982  -0.001062586
 H     -0.679361      2.149369      1.364290    0.00   0.000172285   0.000156106  -0.000272006
 H     -0.970335     -1.669668      1.675472    0.00   0.000031307  -0.000308538  -0.000340751
19
 Energy =     -0.0700286943304
 C      2.839001      0.148791     -0.700941    0.00   0.001664715   0.000317515   0.001993092
 C      1.939971      1.185862     -0.447244    0.00  -0.000043910  -0.000575942  -0.000441576
 C      0.767070      0.922684      0.269559    0.00  -0.001232359  -0.001501421  -0.002949076
 C      0.519394     -0.367239      0.783894    0.00  -0.000755589  -0.001556961  -0.002735307
 C      1.461194     -1.386651      0.581228    0.00   0.000391174  -0.000749647  -0.000735890
 C      2.597216     -1.132627     -0.188218    0.00   0.001911000   0.000249873   0.001833248
 H     -0.194140      2.824179     -0.251341    0.00   0.000016252  -0.000117979  -0.000369852
 H      3.723320      0.331476     -1.308617    0.00   0.000233423   0.000097459   0.000359087
 H      2.128354      2.182986     -0.841789    0.00  -0.000000106  -0.000037987  -0.000005552
 C     -0.367628      1.894753      0.323638    0.00  -0.000343239  -0.000332859  -0.002968539
 C     -0.834719     -0.643579      1.321331    0.00   0.000065289  -0.002042903  -0.000587434
 H      1.280959     -2.383587      0.978417    0.00   0.000058448  -0.000061960  -0.000052456
 H      3.296460     -1.940524     -0.401895    0.00   0.000272625   0.000099885   0.000337049
 H     -1.113449      0.005504      2.167190    0.00   0.000245723  -0.000382890   0.000116160
 S     -1.978168     -0.288985     -0.107132    0.00  -0.003636652   0.000553395   0.007306641
 O     -1.696248     -1.293575     -1.120975    0.00   0.003450628   0.005359858  -0.000131909
 O     -1.514162      1.310444     -0.334521    0.00  -0.002499384   0.000787888  -0.000473941
 H     -0.673134      2.155226      1.354345    0.00   0.000151406   0.000126476  -0.000254930
 H     -0.968509     -1.681250      1.664224    0.00   0.000050556  -0.000231801  -0.000238816
19
 Energy =     -0.0708323727841
 C      2.845564      0.149869     -0.693414    0.00   0.001687875   0.000280772   0.001888524
 C      1.939903      1.183606     -0.449214    0.00   0.000017328  -0.000631478  -0.000556864
 C      0.762767      0.917194      0.258905    0.00  -0.000962692  -0.001325849  -0.002593761
 C      0.517105     -0.372694      0.774474    0.00  -0.000446365  -0.001299900  -0.002174172
 C      1.462793     -1.389420      0.578474    0.00   0.000465924  -0.000653319  -0.000703299
 C      2.604605     -1.131726     -0.181423    0.00   0.001864447   0.000198639   0.001702696
 H     -0.193751      2.818893     -0.268178    0.00  -0.000007377  -0.000131739  -0.000349244
 H      3.734813      0.335815     -1.292881    0.00   0.000224312   0.000090707   0.000346019
 H      2.128124      2.181007     -0.843174    0.00  -0.000009528  -0.000051509  -0.000048059
 C     -0.368938      1.893157      0.312667    0.00  -0.000343101  -0.000454700  -0.002688799
 C     -0.834018     -0.650526      1.319482    0.00   0.000240991  -0.001551477  -0.000344933
 H      1.283338     -2.386551      0.975490    0.00   0.000047703  -0.000060774  -0.000071829
 H      3.309294     -1.936882     -0.387332    0.00   0.000249312   0.000087496   0.000308370
 H     -1.103383     -0.008486      2.173640    0.00   0.000218363  -0.000283860   0.000088374
 S     -1.983367     -0.288174     -0.097474    0.00  -0.003423504   0.000424372   0.005951306
 O     -1.687439     -1.278798     -1.121989    0.00   0.002603663   0.004920515  -0.000420190
 O     -1.521683      1.312245     -0.335099    0.00  -0.002622700   0.000503182   0.000070704
 H     -0.666590      2.160907      1.343932    0.00   0.000145702   0.000109075  -0.000238413
 H     -0.966122     -1.691202      1.655255    0.00   0.000049646  -0.000170155  -0.000166431
19
 Energy =     -0.0715424841757
 C      2.852926      0.150935     -0.685397    0.00   0.001633436   0.000251830   0.001763687
 C      1.940049      1.180947     -0.451820    0.00   0.000071243  -0.000638260  -0.000620276
 C      0.758930      0.911697      0.248201    0.00  -0.000756972  -0.001171714  -0.002320849
 C      0.515598     -0.377875      0.765822    0.00  -0.000250796  -0.001096292  -0.001799607
 C      1.464856     -1.392127      0.575680    0.00   0.000512878  -0.000554615  -0.000599997
 C      2.612646     -1.130875     -0.174236    0.00   0.001767474   0.000173986   0.001600563
 H     -0.194146      2.812580     -0.286186    0.00  -0.000020817  -0.000137713  -0.000326789
 H      3.747349      0.340333     -1.276039    0.00   0.000207622   0.000082504   0.000326521
 H      2.127510      2.178259     -0.846437    0.00  -0.000012065  -0.000058540  -0.000072562
 C     -0.370285      1.891044      0.301437    0.00  -0.000297286  -0.000481963  -0.002425177
 C     -0.832740     -0.656489      1.318056    0.00   0.000308585  -0.001176487  -0.000273558
 H      1.285659     -2.389669      0.971770    0.00   0.000044265  -0.000054012  -0.000070409
 H      3.322631     -1.933327     -0.372237    0.00   0.000225449   0.000078203   0.000284473
 H     -1.093319     -0.020010      2.179009    0.00   0.000189280  -0.000204702   0.000059619
 S     -1.988755     -0.287554     -0.088485    0.00  -0.003061068   0.000210924   0.004898576
 O     -1.680105     -1.263594     -1.123972    0.00   0.001846047   0.004439828  -0.000635330
 O     -1.530368      1.313594     -0.334080    0.00  -0.002600349   0.000362044   0.000549916
 H     -0.659261      2.166753      1.333235    0.00   0.000147788   0.000099955  -0.000224144
 H     -0.963598     -1.699441      1.648225    0.00   0.000045287  -0.000124976  -0.000114659
19
 Energy =     -0.0721734540036
 C      2.860826      0.151979     -0.677040    0.00   0.001530035   0.000224619   0.001620854
 C      1.940437      1.178024     -0.454960    0.00   0.000119094  -0.000615481  -0.000647583
 C      0.755511      0.906237      0.237354    0.00  -0.000597094  -0.001031089  -0.002099509
 C      0.514664     -0.382789      0.757621    0.00  -0.000127462  -0.000927012  -0.001539794
 C      1.467350     -1.394688      0.573136    0.00   0.000539438  -0.000455700  -0.000466478
 C      2.621152     -1.130006     -0.166592    0.00   0.001646579   0.000163711   0.001518871
 H     -0.195074      2.805493     -0.305238    0.00  -0.000029011  -0.000139444  -0.000303843
 H      3.760522      0.344890     -1.258472    0.00   0.000186867   0.000073215   0.000301894
 H      2.126782      2.174959     -0.851142    0.00  -0.000009903  -0.000061026  -0.000084499
 C     -0.371486      1.888681      0.290047    0.00  -0.000231571  -0.000454736  -0.002182136
 C     -0.831106     -0.661635      1.316645    0.00   0.000331322  -0.000912654  -0.000270737
 H      1.288169     -2.392691      0.968066    0.00   0.000044245  -0.000044465  -0.000057328
 H      3.336309     -1.929786     -0.356503    0.00   0.000202646   0.000071800   0.000265531
 H     -1.083476     -0.029313      2.183083    0.00   0.000162509  -0.000147446   0.000035231
 S     -1.994112     -0.287249     -0.080133    0.00  -0.002673891   0.000011808   0.004028512
 O     -1.674453     -1.248292     -1.126869    0.00   0.001197561   0.003945873  -0.000779347
 O     -1.539904      1.314728     -0.331316    0.00  -0.002485698   0.000296604   0.000953494
 H     -0.650814      2.173062      1.322342    0.00   0.000152387   0.000095066  -0.000213020
 H     -0.960989     -1.706224      1.642749    0.00   0.000041949  -0.000093643  -0.000080113
19
 Energy =     -0.0727366380376
 C      2.869043      0.152984     -0.668504    0.00   0.001401734   0.000198379   0.001466839
 C      1.941086      1.174939     -0.458551    0.00   0.000157848  -0.000578391  -0.000651182
 C      0.752474      0.900864      0.226331    0.00  -0.000470783  -0.000903419  -0.001906566
 C      0.514156     -0.387428      0.749671    0.00  -0.000047580  -0.000783712  -0.001344911
 C      1.470255     -1.397024      0.571050    0.00   0.000553187  -0.000360135  -0.000326671
 C      2.629989     -1.129072     -0.158443    0.00   0.001519005   0.000161355   0.001447733
 H     -0.196389      2.797806     -0.325243    0.00  -0.000034587  -0.000139352  -0.000280851
 H      3.773977      0.349356     -1.240574    0.00   0.000164874   0.000063757   0.000273790
 H      2.126154      2.171275     -0.856926    0.00  -0.000005785  -0.000060700  -0.000088843
 C     -0.372416      1.886264      0.278566    0.00  -0.000164066  -0.000403008  -0.001961773
 C     -0.829229     -0.666201      1.315018    0.00   0.000332021  -0.000737278  -0.000297395
 H      1.291033     -2.395417      0.964972    0.00   0.000045569  -0.000034155  -0.000039359
 H      3.350236     -1.926189     -0.340008    0.00   0.000181411   0.000067576   0.000249796
 H     -1.073980     -0.036892      2.185885    0.00   0.000138632  -0.000109332   0.000016227
 S     -1.999332     -0.287270     -0.072437    0.00  -0.002314404  -0.000132497   0.003292777
 O     -1.670571     -1.233172     -1.130571    0.00   0.000663132   0.003463222  -0.000859259
 O     -1.550031      1.315792     -0.326739    0.00  -0.002316170   0.000269033   0.001274616
 H     -0.641083      2.180032      1.311279    0.00   0.000156197   0.000091629  -0.000205154
 H     -0.958247     -1.711933      1.638340    0.00   0.000039764  -0.000072975  -0.000059816
19
 Energy =     -0.0732415466248
 C      2.877399      0.153938     -0.659951    0.00   0.001264684   0.000174485   0.001309559
 C      1.941992      1.171758     -0.462523    0.00   0.000184622  -0.000536408  -0.000639792
 C      0.749794      0.895615      0.215165    0.00  -0.000370626  -0.000790401  -0.001728889
 C      0.513980     -0.391784      0.741887    0.00   0.000006373  -0.000663487  -0.001186373
 C      1.473562     -1.399070      0.569566    0.00   0.000559175  -0.000271992  -0.000194150
 C      2.639063     -1.128032     -0.149777    0.00   0.001394226   0.000163598   0.001379688
 H     -0.198007      2.789626     -0.346100    0.00  -0.000038691  -0.000138687  -0.000257875
 H      3.787415      0.353638     -1.222726    0.00   0.000143542   0.000054969   0.000244020
 H      2.125734      2.167319     -0.863531    0.00  -0.000001716  -0.000058857  -0.000088985
 C     -0.373011      1.883907      0.267051    0.00  -0.000104807  -0.000345171  -0.001763921
 C     -0.827183     -0.670423      1.313021    0.00   0.000319988  -0.000626193  -0.000334982
 H      1.294361     -2.397706      0.962877    0.00   0.000047280  -0.000024270  -0.000020663
 H      3.364339     -1.922477     -0.322698    0.00   0.000161932   0.000064905   0.000235595
 H     -1.064927     -0.043325      2.187538    0.00   0.000117546  -0.000085916   0.000002308
 S     -2.004372     -0.287562     -0.065423    0.00  -0.002001844  -0.000215071   0.002671757
 O     -1.668457     -1.218460     -1.134931    0.00   0.000238352   0.003011165  -0.000887271
 O     -1.560517      1.316871     -0.320374    0.00  -0.002115518   0.000259419   0.001510207
 H     -0.630051      2.187761      1.300039    0.00   0.000157492   0.000088046  -0.000200017
 H     -0.955333     -1.716967      1.634464    0.00   0.000037988  -0.000060134  -0.000050217
19
 Energy =      -0.073696163171
 C      2.885754      0.154840     -0.651523    0.00   0.001128563   0.000154218   0.001155923
 C      1.943118      1.168523     -0.466818    0.00   0.000198312  -0.000494443  -0.000618976
 C      0.747445      0.890507      0.203934    0.00  -0.000291947  -0.000693065  -0.001561066
 C      0.514075     -0.395864      0.734250    0.00   0.000044257  -0.000565027  -0.001049580
 C      1.477269     -1.400785      0.568773    0.00   0.000559557  -0.000194377  -0.000076262
 C      2.648305     -1.126852     -0.140617    0.00   0.001276571   0.000168758   0.001310439
 H     -0.199870      2.781019     -0.367687    0.00  -0.000041770  -0.000137860  -0.000234952
 H      3.800598      0.357691     -1.205262    0.00   0.000123892   0.000047356   0.000214254
 H      2.125532      2.163167     -0.870785    0.00   0.000001259  -0.000056296  -0.000086887
 C     -0.373252      1.881671      0.255547    0.00  -0.000057981  -0.000291128  -0.001587042
 C     -0.825033     -0.674512      1.310561    0.00   0.000300280  -0.000558816  -0.000372418
 H      1.298228     -2.399478      0.962005    0.00   0.000048924  -0.000015395  -0.000003531
 H      3.378559     -1.918600     -0.304598    0.00   0.000144273   0.000063313   0.000221872
 H     -1.056393     -0.049168      2.188208    0.00   0.000099143  -0.000072774  -0.000007247
 S     -2.009227     -0.288039     -0.059100    0.00  -0.001738746  -0.000245107   0.002155015
 O     -1.668035     -1.204311     -1.139793    0.00  -0.000087246   0.002603270  -0.000877400
 O     -1.571150      1.318012     -0.312344    0.00  -0.001898997   0.000256573   0.001662167
 H     -0.617819      2.196259      1.288593    0.00   0.000155620   0.000083528  -0.000196698
 H     -0.952246     -1.721686      1.630620    0.00   0.000036037  -0.000052726  -0.000047610
19
 Energy =     -0.0741070223767
 C      2.894003      0.155702     -0.643335    0.00   0.000998602   0.000138207   0.001010992
 C      1.944407      1.165256     -0.471387    0.00   0.000200080  -0.000454615  -0.000592126
 C      0.745394      0.885537      0.192733    0.00  -0.000231106  -0.000611141  -0.001401850
 C      0.514402     -0.399698      0.726783    0.00   0.000071279  -0.000486209  -0.000927634
 C      1.481375     -1.402150      0.568712    0.00   0.000554920  -0.000128845   0.000023308
 C      2.657664     -1.125503     -0.131011    0.00   0.001167145   0.000175506   0.001238318
 H     -0.201936      2.772026     -0.389857    0.00  -0.000043999  -0.000136816  -0.000212237
 H      3.813352      0.361510     -1.188443    0.00   0.000106318   0.000041079   0.000185792
 H      2.125491      2.158864     -0.878570    0.00   0.000002841  -0.000053471  -0.000083575
 C     -0.373152      1.879566      0.244090    0.00  -0.000024292  -0.000245283  -0.001428957
 C     -0.822829     -0.678636      1.307594    0.00   0.000276326  -0.000519088  -0.000402860
 H      1.302684     -2.400706      0.962454    0.00   0.000050213  -0.000007772   0.000010948
 H      3.392849     -1.914507     -0.285788    0.00   0.000128341   0.000062446   0.000208135
 H     -1.048418     -0.054894      2.188078    0.00   0.000083328  -0.000066233  -0.000013313
 S     -2.013909     -0.288609     -0.053446    0.00  -0.001519595  -0.000237702   0.001733350
 O     -1.669174     -1.190802     -1.145017    0.00  -0.000327428   0.002246885  -0.000842638
 O     -1.581736      1.319232     -0.302850    0.00  -0.001677285   0.000253996   0.001737431
 H     -0.604567      2.205467      1.276909    0.00   0.000150623   0.000077836  -0.000194199
 H     -0.949019     -1.726386      1.626407    0.00   0.000033689  -0.000048781  -0.000048887
19
 Energy =      -0.074479312853
 C      2.902067      0.156544     -0.635467    0.00   0.000877539   0.000126082   0.000877956
 C      1.945793      1.161968     -0.476185    0.00   0.000192400  -0.000417548  -0.000561166
 C      0.743601      0.880681      0.181651    0.00  -0.000184664  -0.000542799  -0.001251723
 C      0.514929     -0.403333      0.719517    0.00   0.000090404  -0.000424108  -0.000817377
 C      1.485870     -1.403171      0.569386    0.00   0.000544944  -0.000075421   0.000103436
 C      2.667103     -1.123959     -0.121020    0.00   0.001065517   0.000182723   0.001163058
 H     -0.204173      2.762669     -0.412462    0.00  -0.000045476  -0.000135350  -0.000189981
 H      3.825560      0.365126     -1.172445    0.00   0.000090845   0.000036047   0.000159515
 H      2.125520      2.154442     -0.886803    0.00   0.000003193  -0.000050601  -0.000079549
 C     -0.372749      1.877577      0.232703    0.00  -0.000002463  -0.000208673  -0.001287328
 C     -0.820612     -0.682926      1.304119    0.00   0.000250653  -0.000495240  -0.000422840
 H      1.307755     -2.401397      0.964228    0.00   0.000050935  -0.000001428   0.000022389
 H      3.407174     -1.910154     -0.266373    0.00   0.000113935   0.000062001   0.000194234
 H     -1.041008     -0.060867      2.187329    0.00   0.000069948  -0.000063572  -0.000016779
 S     -2.018441     -0.289192     -0.048404    0.00  -0.001336118  -0.000208080   0.001395899
 O     -1.671717     -1.177934     -1.150486    0.00  -0.000496910   0.001943426  -0.000793170
 O     -1.592107      1.320526     -0.292140    0.00  -0.001458622   0.000248233   0.001746906
 H     -0.590514      2.215281      1.264948    0.00   0.000142951   0.000071059  -0.000191695
 H     -0.945700     -1.731292      1.621543    0.00   0.000030990  -0.000046750  -0.000051785
19
 Energy =     -0.0748170717343
 C      2.909897      0.157390     -0.627964    0.00   0.000766588   0.000117068   0.000758390
 C      1.947210      1.158665     -0.481174    0.00   0.000178475  -0.000383193  -0.000527230
 C      0.742026      0.875911      0.170757    0.00  -0.000149429  -0.000485512  -0.001111439
 C      0.515630     -0.406819      0.712481    0.00   0.000103440  -0.000375123  -0.000717342
 C      1.490737     -1.403866      0.570767    0.00   0.000529394  -0.000033144   0.000164565
 C      2.676591     -1.122198     -0.110705    0.00   0.000970552   0.000189219   0.001085162
 H     -0.206558      2.752961     -0.435368    0.00  -0.000046302  -0.000133301  -0.000168462
 H      3.837156      0.368582     -1.157367    0.00   0.000077325   0.000032038   0.000135907
 H      2.125523      2.149919     -0.895420    0.00   0.000002685  -0.000047781  -0.000075038
 C     -0.372094      1.875670      0.221395    0.00   0.000009641  -0.000180472  -0.001159963
 C     -0.818413     -0.687471      1.300168    0.00   0.000225038  -0.000479089  -0.000431449
 H      1.313440     -2.401584      0.967267    0.00   0.000050934   0.000003725   0.000030821
 H      3.421509     -1.905499     -0.246464    0.00   0.000100798   0.000061702   0.000180180
 H     -1.034137     -0.067347      2.186125    0.00   0.000058765  -0.000062918  -0.000018449
 S     -2.022846     -0.289727     -0.043897    0.00  -0.001180229  -0.000168711   0.001130156
 O     -1.675495     -1.165647     -1.156117    0.00  -0.000609580   0.001689425  -0.000736084
 O     -1.602127      1.321875     -0.280481    0.00  -0.001249452   0.000238104   0.001703806
 H     -0.575885      2.225580      1.252675    0.00   0.000133251   0.000063471  -0.000188661
 H     -0.942336     -1.736557      1.615858    0.00   0.000028104  -0.000045507  -0.000054870
19
 Energy =     -0.0751234389968
 C      2.917463      0.158263     -0.620842    0.00   0.000666146   0.000110142   0.000652681
 C      1.948606      1.155350     -0.486316    0.00   0.000161342  -0.000351181  -0.000490956
 C      0.740629      0.871196      0.160103    0.00  -0.000122549  -0.000436569  -0.000981599
 C      0.516485     -0.410204      0.705696    0.00   0.000111655  -0.000335791  -0.000626761
 C      1.495950     -1.404262      0.572806    0.00   0.000508230  -0.000000529   0.000208136
 C      2.686105     -1.120208     -0.100125    0.00   0.000881121   0.000193990   0.001005364
 H     -0.209075      2.742907     -0.458465    0.00  -0.000046592  -0.000130627  -0.000147915
 H      3.848118      0.371927     -1.143238    0.00   0.000065560   0.000028796   0.000115143
 H      2.125421      2.145308     -0.904365    0.00   0.000001728  -0.000045036  -0.000070145
 C     -0.371237      1.873805      0.210162    0.00   0.000014335  -0.000158984  -0.001044989
 C     -0.816248     -0.692331      1.295788    0.00   0.000200564  -0.000465249  -0.000429453
 H      1.319715     -2.401312      0.971469    0.00   0.000050123   0.000007813   0.000036492
 H      3.435832     -1.900512     -0.226165    0.00   0.000088681   0.000061312   0.000166045
 H     -1.027762     -0.074503      2.184605    0.00   0.000049488  -0.000063056  -0.000018979
 S     -2.027144     -0.290175     -0.039836    0.00  -0.001045230  -0.000128353   0.000922935
 O     -1.680350     -1.153844     -1.161855    0.00  -0.000677499   0.001478286  -0.000675723
 O     -1.611695      1.323251     -0.268125    0.00  -0.001054531   0.000223930   0.001621955
 H     -0.560885      2.236244      1.240055    0.00   0.000122217   0.000055403  -0.000184891
 H     -0.938968     -1.742278      1.609274    0.00   0.000025210  -0.000044298  -0.000057342
19
 Energy =     -0.0754009099203
 C      2.924757      0.159180     -0.614095    0.00   0.000576049   0.000104533   0.000560392
 C      1.949944      1.152025     -0.491576    0.00   0.000143618  -0.000321124  -0.000452837
 C      0.739378      0.866509      0.149720    0.00  -0.000101800  -0.000393666  -0.000862391
 C      0.517475     -0.413528      0.699172    0.00   0.000115904  -0.000303009  -0.000545175
 C      1.501472     -1.404389      0.575442    0.00   0.000481886   0.000023956   0.000236022
 C      2.695621     -1.117983     -0.089334    0.00   0.000796211   0.000196159   0.000924544
 H     -0.211719      2.732506     -0.481682    0.00  -0.000046478  -0.000127419  -0.000128500
 H      3.858455      0.375204     -1.130039    0.00   0.000055354   0.000026089   0.000097186
 H      2.125161      2.140621     -0.913583    0.00   0.000000672  -0.000042348  -0.000064917
 C     -0.370229      1.871946      0.198988    0.00   0.000013739  -0.000142301  -0.000940900
 C     -0.814126     -0.697534      1.291032    0.00   0.000177790  -0.000450401  -0.000418492
 H      1.326536     -2.400630      0.976713    0.00   0.000048488   0.000010976   0.000039750
 H      3.450118     -1.895178     -0.205575    0.00   0.000077394   0.000060637   0.000151923
 H     -1.021832     -0.082432      2.182884    0.00   0.000041808  -0.000063229  -0.000018868
 S     -2.031353     -0.290520     -0.036131    0.00  -0.000926068  -0.000092247   0.000761605
 O     -1.686136     -1.142418     -1.167660    0.00  -0.000710553   0.001302060  -0.000614441
 O     -1.620746      1.324623     -0.255293    0.00  -0.000876943   0.000206837   0.001514359
 H     -0.545687      2.247173      1.227053    0.00   0.000110488   0.000047173  -0.000180433
 H     -0.935620     -1.748502      1.601772    0.00   0.000022440  -0.000042677  -0.000058828
19
 Energy =     -0.0756515418584
 C      2.931783      0.160156     -0.607698    0.00   0.000495930   0.000099335   0.000480674
 C      1.951207      1.148694     -0.496916    0.00   0.000126831  -0.000292560  -0.000413207
 C      0.738244      0.861832      0.139624    0.00  -0.000085296  -0.000354805  -0.000753859
 C      0.518583     -0.416818      0.692908    0.00   0.000116943  -0.000274710  -0.000472149
 C      1.507262     -1.404275      0.578607    0.00   0.000450717   0.000041819   0.000250386
 C      2.705116     -1.115526     -0.078384    0.00   0.000715340   0.000195394   0.000843399
 H     -0.214491      2.721749     -0.504981    0.00  -0.000046099  -0.000123867  -0.000110284
 H      3.868201      0.378448     -1.117713    0.00   0.000046523   0.000023742   0.000081865
 H      2.124720      2.135869     -0.923015    0.00  -0.000000230  -0.000039683  -0.000059401
 C     -0.369112      1.870062      0.187849    0.00   0.000009547  -0.000128671  -0.000846534
 C     -0.812051     -0.703091      1.285953    0.00   0.000156884  -0.000432717  -0.000400477
 H      1.333842     -2.399582      0.982864    0.00   0.000046072   0.000013335   0.000040968
 H      3.464340     -1.889496     -0.184785    0.00   0.000066811   0.000059539   0.000137920
 H     -1.016292     -0.091177      2.181044    0.00   0.000035439  -0.000062996  -0.000018465
 S     -2.035485     -0.290756     -0.032703    0.00  -0.000819153  -0.000062855   0.000635061
 O     -1.692723     -1.131266     -1.173508    0.00  -0.000716547   0.001152848  -0.000553413
 O     -1.629248      1.325964     -0.242161    0.00  -0.000718173   0.000188249   0.001392252
 H     -0.530425      2.258296      1.213632    0.00   0.000098592   0.000039032  -0.000175518
 H     -0.932307     -1.755242      1.593376    0.00   0.000019869  -0.000040429  -0.000059218
19
 Energy =     -0.0758771025151
 C      2.938552      0.161198     -0.601617    0.00   0.000425060   0.000094295   0.000412340
 C      1.952391      1.145363     -0.502297    0.00   0.000112159  -0.000265237  -0.000372571
 C      0.737211      0.857157      0.129818    0.00  -0.000071922  -0.000318776  -0.000655599
 C      0.519792     -0.420093      0.686898    0.00   0.000115217  -0.000249134  -0.000407265
 C      1.513272     -1.403947      0.582227    0.00   0.000415678   0.000054212   0.000253246
 C      2.714565     -1.112848     -0.067323    0.00   0.000638054   0.000191366   0.000762836
 H     -0.217400      2.710619     -0.528366    0.00  -0.000045593  -0.000120228  -0.000093240
 H      3.877404      0.381687     -1.106177    0.00   0.000038904   0.000021632   0.000068943
 H      2.124104      2.131067     -0.932591    0.00  -0.000000830  -0.000037003  -0.000053653
 C     -0.367923      1.868132      0.176710    0.00   0.000003009  -0.000116692  -0.000760999
 C     -0.810022     -0.708992      1.280598    0.00   0.000137802  -0.000411415  -0.000377234
 H      1.341554     -2.398214      0.989783    0.00   0.000042966   0.000014987   0.000040509
 H      3.478462     -1.883478     -0.163885    0.00   0.000056864   0.000057932   0.000124142
 H     -1.011094     -0.100740      2.179147    0.00   0.000030131  -0.000062131  -0.000017997
 S     -2.039548     -0.290891     -0.029482    0.00  -0.000722036  -0.000040751   0.000534205
 O     -1.699995     -1.120300     -1.179376    0.00  -0.000701552   0.001023807  -0.000493228
 O     -1.637193      1.327253     -0.228857    0.00  -0.000578360   0.000169485   0.001264593
 H     -0.515194      2.269577      1.199745    0.00   0.000086920   0.000031144  -0.000170484
 H     -0.929036     -1.762486      1.584134    0.00   0.000017528  -0.000037494  -0.000058544
19
 Energy =     -0.0760791697482
 C      2.945086      0.162312     -0.595807    0.00   0.000362666   0.000089148   0.000354130
 C      1.953507      1.142040     -0.507675    0.00   0.000099939  -0.000238949  -0.000331423
 C      0.736262      0.852481      0.120297    0.00  -0.000060846  -0.000284687  -0.000567116
 C      0.521084     -0.423359      0.681124    0.00   0.000111177  -0.000225331  -0.000349986
 C      1.519451     -1.403430      0.586224    0.00   0.000377636   0.000062123   0.000246637
 C      2.723942     -1.109965     -0.056196    0.00   0.000564271   0.000184155   0.000683609
 H     -0.220461      2.699086     -0.551883    0.00  -0.000045096  -0.000116797  -0.000077246
 H      3.886120      0.384939     -1.095329    0.00   0.000032340   0.000019689   0.000058149
 H      2.123341      2.126233     -0.942235    0.00  -0.000001074  -0.000034275  -0.000047755
 C     -0.366690      1.866143      0.165526    0.00  -0.000005057  -0.000105357  -0.000683575
 C     -0.808037     -0.715219      1.275010    0.00   0.000120395  -0.000386434  -0.000350327
 H      1.349586     -2.396567      0.997327    0.00   0.000039294   0.000016008   0.000038711
 H      3.492441     -1.877152     -0.142959    0.00   0.000047536   0.000055782   0.000110702
 H     -1.006195     -0.111092      2.177230    0.00   0.000025682  -0.000060548  -0.000017589
 S     -2.043548     -0.290938     -0.026415    0.00  -0.000633084  -0.000025416   0.000452067
 O     -1.707843     -1.109457     -1.185241    0.00  -0.000670333   0.000909612  -0.000434300
 O     -1.644593      1.328472     -0.215463    0.00  -0.000456587   0.000151631   0.001137947
 H     -0.500053      2.281017      1.185330    0.00   0.000075728   0.000023567  -0.000165727
 H     -0.925804     -1.770200      1.574108    0.00   0.000015414  -0.000033920  -0.000056907
19
 Energy =     -0.0762592007048
 C      2.951408      0.163500     -0.590217    0.00   0.000307886   0.000083856   0.000304729
 C      1.954575      1.138740     -0.513003    0.00   0.000090117  -0.000213619  -0.000290353
 C      0.735389      0.847808      0.111048    0.00  -0.000051576  -0.000252057  -0.000487758
 C      0.522442     -0.426618      0.675566    0.00   0.000105205  -0.000202732  -0.000299690
 C      1.525741     -1.402749      0.590517    0.00   0.000337629   0.000066334   0.000232507
 C      2.733214     -1.106900     -0.045051    0.00   0.000494049   0.000173993   0.000606492
 H     -0.223700      2.687101     -0.575615    0.00  -0.000044737  -0.000113881  -0.000062094
 H      3.894413      0.388219     -1.085057    0.00   0.000026682   0.000017872   0.000049204
 H      2.122478      2.121392     -0.951859    0.00  -0.000000974  -0.000031475  -0.000041809
 C     -0.365436      1.864089      0.154241    0.00  -0.000014191  -0.000094036  -0.000613623
 C     -0.806097     -0.721742      1.269223    0.00   0.000104507  -0.000358191  -0.000321019
 H      1.357841     -2.394683      1.005348    0.00   0.000035204   0.000016459   0.000035894
 H      3.506228     -1.870556     -0.122095    0.00   0.000038841   0.000053090   0.000097713
 H     -1.001555     -0.122184      2.175318    0.00   0.000021930  -0.000058260  -0.000017296
 S     -2.047486     -0.290911     -0.023458    0.00  -0.000551265  -0.000015811   0.000383625
 O     -1.716163     -1.098691     -1.191079    0.00  -0.000626745   0.000806550  -0.000377105
 O     -1.651474      1.329610     -0.202019    0.00  -0.000351221   0.000135472   0.001016679
 H     -0.485033      2.292653      1.170305    0.00   0.000065150   0.000016259  -0.000161653
 H     -0.922609     -1.778339      1.563369    0.00   0.000013507  -0.000029823  -0.000054444
19
 Energy =     -0.0764185860533
 C      2.957542      0.164764     -0.584792    0.00   0.000259861   0.000078462   0.000262837
 C      1.955621      1.135476     -0.518229    0.00   0.000082328  -0.000189270  -0.000250009
 C      0.734583      0.843148      0.102057    0.00  -0.000043830  -0.000220659  -0.000416832
 C      0.523845     -0.429863      0.670196    0.00   0.000097692  -0.000181092  -0.000255677
 C      1.532083     -1.401928      0.595023    0.00   0.000296753   0.000067499   0.000212754
 C      2.742351     -1.103680     -0.033933    0.00   0.000427605   0.000161277   0.000532250
 H     -0.227151      2.674597     -0.599687    0.00  -0.000044630  -0.000111783  -0.000047485
 H      3.902347      0.391538     -1.075237    0.00   0.000021795   0.000016166   0.000041830
 H      2.121573      2.116573     -0.961367    0.00  -0.000000590  -0.000028601  -0.000035930
 C     -0.364183      1.861970      0.142783    0.00  -0.000024174  -0.000082414  -0.000550513
 C     -0.804200     -0.728526      1.263271    0.00   0.000090007  -0.000327403  -0.000290313
 H      1.366216     -2.392603      1.013696    0.00   0.000030860   0.000016396   0.000032354
 H      3.519768     -1.863739     -0.101379    0.00   0.000030818   0.000049894   0.000085286
 H     -0.997143     -0.133953      2.173423    0.00   0.000018753  -0.000055338  -0.000017120
 S     -2.051362     -0.290830     -0.020580    0.00  -0.000475964  -0.000010742   0.000325455
 O     -1.724854     -1.087974     -1.196864    0.00  -0.000574057   0.000712338  -0.000322260
 O     -1.657869      1.330659     -0.188528    0.00  -0.000260231   0.000121547   0.000903328
 H     -0.470139      2.304562      1.154560    0.00   0.000055222   0.000009077  -0.000158651
 H     -0.919445     -1.786849      1.551994    0.00   0.000011782  -0.000025353  -0.000051304
19
 Energy =     -0.0765586981649
 C      2.963514      0.166105     -0.579477    0.00   0.000217807   0.000072998   0.000227215
 C      1.956675      1.132267     -0.523299    0.00   0.000075997  -0.000165995  -0.000211078
 C      0.733837      0.838513      0.093307    0.00  -0.000037422  -0.000190423  -0.000353680
 C      0.525272     -0.433085      0.664990    0.00   0.000089049  -0.000160418  -0.000217225
 C      1.538414     -1.400994      0.599656    0.00   0.000256106   0.000066215   0.000189241
 C      2.751314     -1.100339     -0.022892    0.00   0.000365304   0.000146557   0.000461624
 H     -0.230859      2.661482     -0.624258    0.00  -0.000044873  -0.000110789  -0.000033054
 H      3.909984      0.394907     -1.065744    0.00   0.000017556   0.000014566   0.000035761
 H      2.120690      2.111811     -0.970655    0.00  -0.000000012  -0.000025664  -0.000030245
 C     -0.362950      1.859788      0.131071    0.00  -0.000034945  -0.000070405  -0.000493580
 C     -0.802348     -0.735534      1.257186    0.00   0.000076808  -0.000294971  -0.000259040
 H      1.374603     -2.390373      1.022221    0.00   0.000026432   0.000015877   0.000028374
 H      3.533002     -1.856761     -0.080902    0.00   0.000023532   0.000046252   0.000073535
 H     -0.992929     -0.146323      2.171550    0.00   0.000016052  -0.000051895  -0.000017036
 S     -2.055172     -0.290711     -0.017755    0.00  -0.000406861  -0.000009049   0.000275296
 O     -1.733808     -1.077288     -1.202570    0.00  -0.000515212   0.000625830  -0.000270478
 O     -1.663818      1.331614     -0.174966    0.00  -0.000181441   0.000110195   0.000799086
 H     -0.455365      2.316845      1.137951    0.00   0.000045910   0.000001804  -0.000157077
 H     -0.916309     -1.795668      1.540065    0.00   0.000010213  -0.000020683  -0.000047639
19
 Energy =     -0.0766809357834
 C      2.969341      0.167521     -0.574214    0.00   0.000180997   0.000067619   0.000196689
 C      1.957765      1.129136     -0.528155    0.00   0.000070609  -0.000144000  -0.000174333
 C      0.733146      0.833917      0.084785    0.00  -0.000032304  -0.000161475  -0.000297664
 C      0.526699     -0.436274      0.659922    0.00   0.000079640  -0.000140719  -0.000183657
 C      1.544671     -1.399973      0.604331    0.00   0.000216901   0.000063011   0.000163736
 C      2.760065     -1.096912     -0.011979    0.00   0.000307555   0.000130407   0.000395447
 H     -0.234882      2.647636     -0.649515    0.00  -0.000045541  -0.000111157  -0.000018370
 H      3.917381      0.398333     -1.056453    0.00   0.000013859   0.000013066   0.000030750
 H      2.119897      2.107146     -0.979612    0.00   0.000000659  -0.000022699  -0.000024885
 C     -0.361757      1.857547      0.119010    0.00  -0.000046470  -0.000058076  -0.000442131
 C     -0.800543     -0.742725      1.250999    0.00   0.000064863  -0.000261898  -0.000227943
 H      1.382895     -2.388040      1.030772    0.00   0.000022092   0.000014970   0.000024222
 H      3.545864     -1.849689     -0.060765    0.00   0.000017058   0.000042251   0.000062579
 H     -0.988889     -0.159210      2.169704    0.00   0.000013750  -0.000048068  -0.000017001
 S     -2.058913     -0.290573     -0.014961    0.00  -0.000343878  -0.000009685   0.000231725
 O     -1.742913     -1.066621     -1.208171    0.00  -0.000452968   0.000546624  -0.000222572
 O     -1.669357      1.332473     -0.161290    0.00  -0.000112738   0.000101673   0.000704261
 H     -0.440695      2.329631      1.120307    0.00   0.000037134  -0.000005849  -0.000157241
 H     -0.913195     -1.804734      1.527674    0.00   0.000008780  -0.000015994  -0.000043610
19
 Energy =      -0.076786763573
 C      2.975038      0.169013     -0.568954    0.00   0.000148910   0.000062290   0.000170261
 C      1.958917      1.126104     -0.532736    0.00   0.000065515  -0.000123496  -0.000140508
 C      0.732502      0.829379      0.076481    0.00  -0.000028380  -0.000133905  -0.000248352
 C      0.528104     -0.439414      0.654973    0.00   0.000069901  -0.000122246  -0.000154370
 C      1.550791     -1.398893      0.608968    0.00   0.000180155   0.000058447   0.000137956
 C      2.768558     -1.093441     -0.001248    0.00   0.000254940   0.000113610   0.000334501
 H     -0.239287      2.632920     -0.675655    0.00  -0.000046671  -0.000113090  -0.000002983
 H      3.924581      0.401824     -1.047254    0.00   0.000010622   0.000011664   0.000026576
 H      2.119255      2.102622     -0.988125    0.00   0.000001322  -0.000019757  -0.000019977
 C     -0.360629      1.855249      0.106499    0.00  -0.000058705  -0.000045580  -0.000395481
 C     -0.798790     -0.750055      1.244747    0.00   0.000054154  -0.000229219  -0.000197762
 H      1.390986     -2.385652      1.039205    0.00   0.000018004   0.000013760   0.000020142
 H      3.558282     -1.842599     -0.041072    0.00   0.000011478   0.000037996   0.000052542
 H     -0.985004     -0.172523      2.167888    0.00   0.000011788  -0.000044012  -0.000016966
 S     -2.062575     -0.290435     -0.012184    0.00  -0.000287047  -0.000011739   0.000193731
 O     -1.752048     -1.055961     -1.213645    0.00  -0.000390030   0.000474849  -0.000179226
 O     -1.674520      1.333232     -0.147448    0.00  -0.000052214   0.000096106   0.000618688
 H     -0.426120      2.343057      1.101429    0.00   0.000028793  -0.000014213  -0.000159385
 H     -0.910104     -1.813979      1.514918    0.00   0.000007468  -0.000011466  -0.000039387
19
 Energy =     -0.0768777412381
 C      2.980608      0.170577     -0.563655    0.00   0.000121135   0.000057105   0.000147128
 C      1.960150      1.123198     -0.536986    0.00   0.000060303  -0.000104784  -0.000110355
 C      0.731894      0.824917      0.068393    0.00  -0.000025641  -0.000107910  -0.000205396
 C      0.529463     -0.442492      0.650130    0.00   0.000060232  -0.000105188  -0.000128914
 C      1.556713     -1.397782      0.613492    0.00   0.000146885   0.000053051   0.000113439
 C      2.776748     -1.089968      0.009243    0.00   0.000208000   0.000096937   0.000279602
 H     -0.244151      2.617175     -0.702868    0.00  -0.000048260  -0.000116708   0.000013518
 H      3.931615      0.405382     -1.038052    0.00   0.000007785   0.000010350   0.000023059
 H      2.118817      2.098285     -0.996085    0.00   0.000001880  -0.000016907  -0.000015640
 C     -0.359595      1.852889      0.093440    0.00  -0.000071482  -0.000033130  -0.000352990
 C     -0.797094     -0.757479      1.238472    0.00   0.000044693  -0.000197992  -0.000169234
 H      1.398780     -2.383258      1.047390    0.00   0.000014311   0.000012351   0.000016345
 H      3.570187     -1.835571     -0.021936    0.00   0.000006867   0.000033617   0.000043545
 H     -0.981260     -0.186164      2.166108    0.00   0.000010116  -0.000039890  -0.000016891
 S     -2.066149     -0.290315     -0.009409    0.00  -0.000236573  -0.000014375   0.000160653
 O     -1.761085     -1.045293     -1.218975    0.00  -0.000329015   0.000410817  -0.000141065
 O     -1.679334      1.333890     -0.133384    0.00   0.000001707   0.000093529   0.000541984
 H     -0.411640      2.357254      1.081103    0.00   0.000020784  -0.000023599  -0.000163649
 H     -0.907036     -1.823337      1.501905    0.00   0.000006273  -0.000007273  -0.000035140
19
 Energy =     -0.0769555362945
 C      2.986044      0.172207     -0.558292    0.00   0.000097405   0.000052089   0.000126730
 C      1.961471      1.120440     -0.540854    0.00   0.000054700  -0.000088114  -0.000084459
 C      0.731315      0.820549      0.060527    0.00  -0.000024016  -0.000083765  -0.000168593
 C      0.530754     -0.445493      0.645392    0.00   0.000050994  -0.000089767  -0.000106972
 C      1.562383     -1.396666      0.617843    0.00   0.000117888   0.000047344   0.000091430
 C      2.784588     -1.086536      0.019437    0.00   0.000167278   0.000081187   0.000231490
 H     -0.249557      2.600239     -0.731299    0.00  -0.000050235  -0.000121951   0.000031393
 H      3.938492      0.409005     -1.028788    0.00   0.000005332   0.000009128   0.000020055
 H      2.118617      2.094178     -1.003398    0.00   0.000002269  -0.000014241  -0.000011950
 C     -0.358691      1.850457      0.079751    0.00  -0.000084539  -0.000020935  -0.000314279
 C     -0.795462     -0.764953      1.232218    0.00   0.000036520  -0.000169215  -0.000143105
 H      1.406194     -2.380902      1.055219    0.00   0.000011127   0.000010855   0.000013004
 H      3.581508     -1.828686     -0.003468    0.00   0.000003262   0.000029283   0.000035702
 H     -0.977649     -0.200030      2.164372    0.00   0.000008697  -0.000035868  -0.000016740
 S     -2.069620     -0.290227     -0.006627    0.00  -0.000192787  -0.000016950   0.000132161
 O     -1.769893     -1.034599     -1.224147    0.00  -0.000272368   0.000354852  -0.000108585
 O     -1.683815      1.334449     -0.119052    0.00   0.000050254   0.000093890   0.000473747
 H     -0.397274      2.372327      1.059125    0.00   0.000013023  -0.000034254  -0.000169972
 H     -0.903998     -1.832739      1.488747    0.00   0.000005197  -0.000003567  -0.000031057
19
 Energy =     -0.0770219143192
 C      2.991331      0.173893     -0.552857    0.00   0.000077571   0.000047285   0.000108818
 C      1.962875      1.117847     -0.544307    0.00   0.000048668  -0.000073679  -0.000063148
 C      0.730751      0.816290      0.052892    0.00  -0.000023386  -0.000061746  -0.000137830
 C      0.531960     -0.448404      0.640766    0.00   0.000042528  -0.000076225  -0.000088352
 C      1.567759     -1.395566      0.621982    0.00   0.000093639   0.000041801   0.000072816
 C      2.792041     -1.083182      0.029285    0.00   0.000133175   0.000067113   0.000190678
 H     -0.255583      2.581962     -0.761023    0.00  -0.000052443  -0.000128520   0.000050626
 H      3.945205      0.412681     -1.019438    0.00   0.000003271   0.000008004   0.000017471
 H      2.118664      2.090335     -1.009999    0.00   0.000002456  -0.000011846  -0.000008945
 C     -0.357952      1.847935      0.065378    0.00  -0.000097414  -0.000009263  -0.000279265
 C     -0.793902     -0.772433      1.226030    0.00   0.000029643  -0.000143746  -0.000120099
 H      1.413171     -2.378621      1.062622    0.00   0.000008519   0.000009388   0.000010226
 H      3.592195     -1.822012      0.014237    0.00   0.000000645   0.000025178   0.000029089
 H     -0.974171     -0.214026      2.162693    0.00   0.000007496  -0.000032107  -0.000016497
 S     -2.072975     -0.290186     -0.003836    0.00  -0.000155810  -0.000019080   0.000107845
 O     -1.778349     -1.023860     -1.229160    0.00  -0.000222322   0.000307351  -0.000081700
 O     -1.687966      1.334911     -0.104421    0.00   0.000094041   0.000096795   0.000413624
 H     -0.383067      2.388321      1.035324    0.00   0.000005470  -0.000046246  -0.000178020
 H     -0.901000     -1.842123      1.475551    0.00   0.000004252  -0.000000457  -0.000027336
19
 Energy =     -0.0770787039204
 C      2.996446      0.175625     -0.547364    0.00   0.000061507   0.000042985   0.000093392
 C      1.964345      1.115430     -0.547334    0.00   0.000042608  -0.000061622  -0.000046444
 C      0.730192      0.812153      0.045506    0.00  -0.000023686  -0.000042210  -0.000112899
 C      0.533070     -0.451217      0.636268    0.00   0.000035100  -0.000064664  -0.000073033
 C      1.572822     -1.394496      0.625895    0.00   0.000074413   0.000036749   0.000057974
 C      2.799083     -1.079933      0.038754    0.00   0.000105704   0.000055208   0.000157442
 H     -0.262293      2.562236     -0.792006    0.00  -0.000054641  -0.000135833   0.000070801
 H      3.951731      0.416395     -1.010019    0.00   0.000001613   0.000006996   0.000015269
 H      2.118944      2.086775     -1.015868    0.00   0.000002453  -0.000009790  -0.000006615
 C     -0.357415      1.845294      0.050312    0.00  -0.000109434   0.000001499  -0.000248167
 C     -0.792423     -0.779885      1.219946    0.00   0.000024075  -0.000122287  -0.000100724
 H      1.419688     -2.376436      1.069574    0.00   0.000006494   0.000008061   0.000008036
 H      3.602218     -1.815597      0.031118    0.00  -0.000001075   0.000021477   0.000023724
 H     -0.970830     -0.228073      2.161080    0.00   0.000006523  -0.000028765  -0.000016217
 S     -2.076204     -0.290195     -0.001035    0.00  -0.000125820  -0.000020359   0.000087728
 O     -1.786359     -1.013051     -1.234015    0.00  -0.000180493   0.000268273  -0.000060354
 O     -1.691776      1.335282     -0.089493    0.00   0.000133052   0.000101608   0.000361305
 H     -0.369088      2.405200      1.009600    0.00  -0.000001841  -0.000059352  -0.000187145
 H     -0.898054     -1.851440      1.462406    0.00   0.000003450   0.000002026  -0.000024074
19
 Energy =     -0.0771277394213
 C      3.001371      0.177396     -0.541834    0.00   0.000049119   0.000039225   0.000080684
 C      1.965857      1.113192     -0.549948    0.00   0.000036803  -0.000051832  -0.000033860
 C      0.729632      0.808140      0.038377    0.00  -0.000024544  -0.000025375  -0.000093657
 C      0.534084     -0.453933      0.631912    0.00   0.000028927  -0.000055330  -0.000060888
 C      1.577575     -1.393462      0.629593    0.00   0.000059817   0.000032474   0.000046816
 C      2.805713     -1.076796      0.047833    0.00   0.000084692   0.000045852   0.000131501
 H     -0.269725      2.541003     -0.824095    0.00  -0.000056542  -0.000143053   0.000091067
 H      3.958043      0.420135     -1.000573    0.00   0.000000371   0.000006139   0.000013445
 H      2.119416      2.083504     -1.021025    0.00   0.000002310  -0.000008108  -0.000004877
 C     -0.357109      1.842496      0.034592    0.00  -0.000119947   0.000010984  -0.000221598
 C     -0.791026     -0.787288      1.213988    0.00   0.000019746  -0.000105155  -0.000085288
 H      1.425761     -2.374352      1.076093    0.00   0.000005009   0.000006938   0.000006402
 H      3.611592     -1.809458      0.047162    0.00  -0.000002062   0.000018328   0.000019560
 H     -0.967626     -0.242120      2.159539    0.00   0.000005764  -0.000025966  -0.000015951
 S     -2.079302     -0.290255      0.001773    0.00  -0.000102584  -0.000020835   0.000071761
 O     -1.793884     -1.002154     -1.238720    0.00  -0.000147778   0.000237448  -0.000043896
 O     -1.695220      1.335570     -0.074303    0.00   0.000166905   0.000107407   0.000316569
 H     -0.355423      2.422839      0.981941    0.00  -0.000008814  -0.000073059  -0.000196382
 H     -0.895171     -1.860660      1.449362    0.00   0.000002807   0.000003916  -0.000021408
19
 Energy =     -0.0771707925485
 C      3.006101      0.179205     -0.536290    0.00   0.000040155   0.000036273   0.000070898
 C      1.967387      1.111131     -0.552179    0.00   0.000031743  -0.000044120  -0.000024659
 C      0.729071      0.804247      0.031510    0.00  -0.000025671  -0.000011454  -0.000079680
 C      0.535011     -0.456560      0.627702    0.00   0.000024047  -0.000048175  -0.000051785
 C      1.582047     -1.392461      0.633100    0.00   0.000049356   0.000029061   0.000038825
 C      2.811962     -1.073762      0.056543    0.00   0.000069449   0.000038994   0.000112277
 H     -0.277884      2.518274     -0.857044    0.00  -0.000057888  -0.000149326   0.000110355
 H      3.964128      0.423900     -0.991143    0.00  -0.000000479   0.000005463   0.000012020
 H      2.120035      2.080514     -1.025523    0.00   0.000002099  -0.000006785  -0.000003621
 C     -0.357054      1.839496      0.018297    0.00  -0.000128387   0.000018802  -0.000200259
 C     -0.789710     -0.794636      1.208154    0.00   0.000016541  -0.000092366  -0.000073769
 H      1.431440     -2.372364      1.082226    0.00   0.000003984   0.000006042   0.000005235
 H      3.620368     -1.803574      0.062412    0.00  -0.000002508   0.000015802   0.000016482
 H     -0.964552     -0.256155      2.158066    0.00   0.000005214  -0.000023795  -0.000015792
 S     -2.082280     -0.290352      0.004590    0.00  -0.000085576  -0.000020622   0.000059945
 O     -1.800956     -0.991159     -1.243282    0.00  -0.000124168   0.000214343  -0.000031562
 O     -1.698265      1.335788     -0.058924    0.00   0.000195068   0.000113194   0.000279200
 H     -0.342165      2.441027      0.952422    0.00  -0.000015306  -0.000086653  -0.000204719
 H     -0.892358     -1.869777      1.436420    0.00   0.000002327   0.000005321  -0.000019392
19
 Energy =     -0.0772095072613
 C      3.010653      0.181065     -0.530739    0.00   0.000034219   0.000034317   0.000064078
 C      1.968924      1.109245     -0.554061    0.00   0.000027737  -0.000038190  -0.000017973
 C      0.728516      0.800463      0.024893    0.00  -0.000026776  -0.000000462  -0.000070384
 C      0.535869     -0.459117      0.623626    0.00   0.000020382  -0.000043035  -0.000045451
 C      1.586282     -1.391488      0.636445    0.00   0.000042363   0.000026476   0.000033310
 C      2.817882     -1.070805      0.064923    0.00   0.000059039   0.000034359   0.000098903
 H     -0.286739      2.494111     -0.890552    0.00  -0.000058521  -0.000154028   0.000127694
 H      3.969997      0.427707     -0.981742    0.00  -0.000001004   0.000004983   0.000011012
 H      2.120760      2.077797     -1.029423    0.00   0.000001879  -0.000005770  -0.000002723
 C     -0.357251      1.836253      0.001526    0.00  -0.000134485   0.000024644  -0.000184673
 C     -0.788464     -0.801939      1.202419    0.00   0.000014285  -0.000083632  -0.000065869
 H      1.436797     -2.370463      1.088020    0.00   0.000003326   0.000005352   0.000004432
 H      3.628633     -1.797898      0.076955    0.00  -0.000002597   0.000013886   0.000014332
 H     -0.961585     -0.270205      2.156647    0.00   0.000004863  -0.000022284  -0.000015819
 S     -2.085157     -0.290470      0.007422    0.00  -0.000073996  -0.000019880   0.000052194
 O     -1.807680     -0.980075     -1.247699    0.00  -0.000108850   0.000198179  -0.000022573
 O     -1.700872      1.335945     -0.043457    0.00   0.000217313   0.000118143   0.000248916
 H     -0.329401      2.459511      0.921186    0.00  -0.000021177  -0.000099434  -0.000211388
 H     -0.889617     -1.878803      1.423534    0.00   0.000002000   0.000006375  -0.000018019
