 27
 Energy -3579.007240008 Gradient 0.00005739
 C   0.95231789   1.48252135  -0.48696916
 C   2.06213455   1.32277077  -1.38275544
 C   2.31355575   0.12548254  -1.97149030
 C   1.48541482  -1.04856025  -1.64268038
 C   0.35397996  -0.83242619  -0.66965323
 C   0.09503169   0.46214425  -0.11327516
 N  -0.42644461  -1.86479584  -0.34210144
 S   0.03586331  -3.40049290  -0.19400653
 N   1.61924425  -3.58066334  -0.09942795
Se   2.76222609  -2.27915996  -0.58992449
 C  -1.11280430  -0.30137221   2.64667572
Si  -1.38601764   0.77061391   1.11179358
 C  -1.33336564   2.60440172   1.56211404
 C  -2.98924795   0.34269850   0.20787237
 H   0.78134333   2.48312167  -0.07721335
 H   2.67758865   2.19253565  -1.62478008
 H   3.10378653   0.00880455  -2.71825689
 H   1.19170306  -1.66222698  -2.50760308
 H  -0.12877200  -0.11069098   3.10424136
 H  -1.88374085  -0.04941441   3.39446875
 H  -1.20199528  -1.37578622   2.42597538
 H  -0.40362626   2.88513873   2.08362281
 H  -2.16891315   2.81734898   2.25019968
 H  -1.46365699   3.25738936   0.68351733
 H  -3.03717278  -0.72228538  -0.06498267
 H  -3.10825091   0.94812080  -0.70484036
 H  -3.84254278   0.56243577   0.87152517
 27
 Energy -3579.007208038 Gradient 0.00011510
 C   0.94283865   1.47985895  -0.51061948
 C   2.05117368   1.32110367  -1.40860476
 C   2.31134594   0.12077067  -1.98721113
 C   1.48952478  -1.05492756  -1.65057069
 C   0.35058881  -0.83670045  -0.68737742
 C   0.09011488   0.45784743  -0.13147413
 N  -0.43176694  -1.86974168  -0.36598205
 S   0.03528798  -3.40274143  -0.20600485
 N   1.61795056  -3.57252441  -0.08586590
Se   2.75966003  -2.26537491  -0.56538730
 C  -1.11556687  -0.34791564   2.61751388
Si  -1.37991173   0.76130299   1.10740503
 C  -1.29488018   2.58295970   1.59994401
 C  -2.99392615   0.37781692   0.20298104
 H   0.77097352   2.48092949  -0.10232651
 H   2.66099744   2.19296712  -1.65721995
 H   3.10436195   0.00230969  -2.73064798
 H   1.20846250  -1.68271527  -2.50941536
 H  -0.12134970  -0.19262775   3.06640807
 H  -1.86993511  -0.08913667   3.37977451
 H  -1.23729508  -1.41505473   2.37837476
 H  -0.35390248   2.83733249   2.11476008
 H  -2.11783092   2.79154292   2.30433629
 H  -1.42746952   3.25882442   0.73916904
 H  -3.05595470  -0.67896721  -0.09802003
 H  -3.11003596   1.00854142  -0.69281097
 H  -3.84107072   0.58978118   0.87688846
 27
 Energy -3579.007123914 Gradient 0.00017477
 C   0.93124172   1.47788584  -0.54216217
 C   2.03699492   1.31888448  -1.44366648
 C   2.30686586   0.11416493  -2.00850082
 C   1.49241861  -1.06274725  -1.66054784
 C   0.34583341  -0.84082245  -0.70810489
 C   0.08452813   0.45447376  -0.15411864
 N  -0.43890978  -1.87393636  -0.39220961
 S   0.03233350  -3.40423880  -0.21949704
 N   1.61369464  -3.56326087  -0.07166507
Se   2.75410024  -2.25014536  -0.53911803
 C  -1.09567835  -0.38921029   2.59114163
Si  -1.36826474   0.75146458   1.10550508
 C  -1.25560123   2.56139124   1.63431325
 C  -2.99789969   0.40019892   0.21665361
 H   0.75793369   2.47979268  -0.13658585
 H   2.64006674   2.19262854  -1.70197623
 H   3.10259145  -0.00751683  -2.74841541
 H   1.22463299  -1.70703215  -2.51129838
 H  -0.08879045  -0.26382520   3.02087429
 H  -1.82711356  -0.12626898   3.37405109
 H  -1.24744615  -1.44909832   2.33769788
 H  -0.30269747   2.79442919   2.13718102
 H  -2.06366289   2.76332878   2.35759666
 H  -1.39628103   3.25749106   0.79114471
 H  -3.07138434  -0.64881247  -0.10826959
 H  -3.12299904   1.05255494  -0.66224316
 H  -3.83348306   0.60153180   0.90807148
 27
 Energy -3579.006978198 Gradient 0.00022942
 C   0.91953658   1.47571885  -0.57279999
 C   2.02393869   1.31666377  -1.47625931
 C   2.30433302   0.10798827  -2.02728755
 C   1.49632963  -1.06998880  -1.66994156
 C   0.34113814  -0.84495604  -0.72943297
 C   0.07846506   0.45086840  -0.17701105
 N  -0.44620306  -1.87818967  -0.42000506
 S   0.02862775  -3.40587842  -0.23480396
 N   1.60800744  -3.55434106  -0.05833027
Se   2.74743516  -2.23525912  -0.51246043
 C  -1.07413480  -0.42833777   2.56539473
Si  -1.35635245   0.74143606   1.10378246
 C  -1.21343764   2.53932751   1.66527215
 C  -3.00157131   0.42304569   0.23199622
 H   0.74472908   2.47848755  -0.17001184
 H   2.62071177   2.19220497  -1.74297157
 H   3.10397560  -0.01662982  -2.76238477
 H   1.24259279  -1.72944612  -2.51325395
 H  -0.05549931  -0.33046132   2.97416888
 H  -1.78174433  -0.16180518   3.36872610
 H  -1.25470603  -1.48074148   2.30038207
 H  -0.24741428   2.75115535   2.15221556
 H  -2.00379279   2.73614751   2.40923762
 H  -1.36319143   3.25372052   0.83913709
 H  -3.08741025  -0.61796644  -0.11518454
 H  -3.13339024   1.09539951  -0.63069667
 H  -3.82606970   0.61498806   0.93916627
 27
 Energy -3579.006787354 Gradient 0.00028515
 C   0.90853129   1.47380534  -0.60354444
 C   2.01239377   1.31425541  -1.50795095
 C   2.30339720   0.10181724  -2.04494955
 C   1.50117542  -1.07686544  -1.67892931
 C   0.33676150  -0.84862992  -0.75135934
 C   0.07237057   0.44787179  -0.20087489
 N  -0.45322735  -1.88193665  -0.44867378
 S   0.02469424  -3.40709235  -0.25104274
 N   1.60140950  -3.54531298  -0.04526280
Se   2.74000391  -2.22039713  -0.48537248
 C  -1.04922710  -0.46455381   2.53952590
Si  -1.34416336   0.73141391   1.10116923
 C  -1.17331183   2.51762519   1.69181432
 C  -3.00634704   0.44026860   0.25326138
 H   0.73222956   2.47751313  -0.20378963
 H   2.60341853   2.19123880  -1.78261418
 H   3.10744549  -0.02576317  -2.77462149
 H   1.26189395  -1.75114854  -2.51462644
 H  -0.01980496  -0.39148938   2.92599287
 H  -1.73268917  -0.19564869   3.36271561
 H  -1.25657664  -1.50959176   2.26518803
 H  -0.19357198   2.70992989   2.15911015
 H  -1.94431956   2.70865817   2.45716910
 H  -1.33411867   3.24833799   0.88221470
 H  -3.09765587  -0.58838586  -0.12789509
 H  -3.15711881   1.14160131  -0.58277432
 H  -3.81624204   0.60543718   0.98369859
 27
 Energy -3579.006509759 Gradient 0.00035393
 C   0.89813907   1.47147160  -0.63389266
 C   2.00107569   1.31154264  -1.53968609
 C   2.30259500   0.09554104  -2.06261852
 C   1.50628357  -1.08376987  -1.68768321
 C   0.33290069  -0.85266207  -0.77311028
 C   0.06703700   0.44446057  -0.22434849
 N  -0.45986132  -1.88600870  -0.47765480
 S   0.02080489  -3.40860130  -0.26766851
 N   1.59424667  -3.53629579  -0.03229275
Se   2.73161658  -2.20511245  -0.45789284
 C  -1.02515398  -0.50021071   2.51308410
Si  -1.33056225   0.72169836   1.09813742
 C  -1.13317520   2.49548970   1.71687132
 C  -3.00907834   0.45681491   0.27516309
 H   0.72051938   2.47601925  -0.23675865
 H   2.58618886   2.18991377  -1.82243659
 H   3.11078871  -0.03490971  -2.78708051
 H   1.28143594  -1.77265067  -2.51536176
 H   0.01373205  -0.45170970   2.87757010
 H  -1.68463060  -0.23004037   3.35522927
 H  -1.25894042  -1.53718406   2.22991353
 H  -0.14652150   2.67036921   2.17627755
 H  -1.89342793   2.68057526   2.49444480
 H  -1.29636993   3.24238702   0.92268668
 H  -3.11331350  -0.56395149  -0.12362530
 H  -3.17610325   1.17473333  -0.54340792
 H  -3.80317141   0.61075378   1.02536373
 27
 Energy -3579.006208889 Gradient 0.00040903
 C   0.88646557   1.46904410  -0.66399104
 C   1.98897931   1.30906464  -1.57067220
 C   2.30210398   0.08979364  -2.07890956
 C   1.51155335  -1.09025365  -1.69589514
 C   0.32887807  -0.85685295  -0.79481597
 C   0.06092474   0.44061296  -0.24750470
 N  -0.46653821  -1.89047856  -0.50720658
 S   0.01718774  -3.41029950  -0.28465563
 N   1.58673800  -3.52718481  -0.01959687
Se   2.72235370  -2.18957566  -0.43051494
 C  -0.99980707  -0.53596443   2.48754889
Si  -1.31704232   0.71074462   1.09635389
 C  -1.09028497   2.47186236   1.74094678
 C  -3.01026705   0.47567435   0.29494211
 H   0.70715869   2.47432619  -0.26957973
 H   2.56804987   2.18891234  -1.86118484
 H   3.11546675  -0.04313438  -2.79703544
 H   1.30142897  -1.79309608  -2.51558402
 H   0.04878995  -0.51317565   2.82601253
 H  -1.63149672  -0.26363102   3.35002640
 H  -1.26233582  -1.56424044   2.19795113
 H  -0.09410202   2.62785277   2.18642285
 H  -1.83540853   2.65230341   2.53405472
 H  -1.25811421   3.23394308   0.96228132
 H  -3.13384052  -0.54069277  -0.10971708
 H  -3.17196126   1.20105926  -0.51820841
 H  -3.79393447   0.63757601   1.05413675
 27
 Energy -3579.005825636 Gradient 0.00047160
 C   0.87470000   1.46682852  -0.69413450
 C   1.97742999   1.30678447  -1.60093443
 C   2.30240730   0.08451274  -2.09424125
 C   1.51747534  -1.09625746  -1.70359639
 C   0.32505895  -0.86091649  -0.81677950
 C   0.05457845   0.43700943  -0.27117264
 N  -0.47273680  -1.89482559  -0.53693414
 S   0.01361370  -3.41204862  -0.30255798
 N   1.57861356  -3.51801186  -0.00770934
Se   2.71248165  -2.17393036  -0.40311284
 C  -0.97270682  -0.56990788   2.46183140
Si  -1.30307486   0.69976848   1.09404554
 C  -1.04774194   2.44816199   1.76238621
 C  -3.01176755   0.49087549   0.31952439
 H   0.69330413   2.47294031  -0.30268541
 H   2.55056830   2.18801149  -1.89889759
 H   3.12111586  -0.05069615  -2.80572198
 H   1.32260171  -1.81259031  -2.51523015
 H   0.08446455  -0.57051659   2.77345648
 H  -1.57640183  -0.29592426   3.34363460
 H  -1.26252558  -1.58951768   2.16788545
 H  -0.04104323   2.58767833   2.18923644
 H  -1.77474929   2.62224560   2.57353938
 H  -1.22437900   3.22463638   1.00005149
 H  -3.14911270  -0.51702820  -0.10171664
 H  -3.18268832   1.23214583  -0.47727762
 H  -3.78082557   0.64368253   1.09536649
 27
 Energy -3579.005386728 Gradient 0.00053373
 C   0.86293820   1.46454543  -0.72400949
 C   1.96605091   1.30449177  -1.63073812
 C   2.30309935   0.07946495  -2.10885118
 C   1.52360926  -1.10190770  -1.71082244
 C   0.32136993  -0.86494642  -0.83865870
 C   0.04818260   0.43336710  -0.29475315
 N  -0.47847138  -1.89940593  -0.56690030
 S   0.01045744  -3.41395226  -0.32108621
 N   1.57029687  -3.50903069   0.00353320
Se   2.70172532  -2.15795344  -0.37558768
 C  -0.94470349  -0.60270082   2.43626682
Si  -1.28861532   0.68868765   1.09162041
 C  -1.00496900   2.42440317   1.78150970
 C  -3.01252078   0.50378227   0.34611597
 H   0.67947406   2.47136243  -0.33546868
 H   2.53333613   2.18698954  -1.93608770
 H   3.12739463  -0.05784514  -2.81337987
 H   1.34406882  -1.83137358  -2.51423192
 H   0.11922503  -0.62219183   2.72366351
 H  -1.52377736  -0.33067398   3.33497446
 H  -1.25645972  -1.61444058   2.13755939
 H   0.01162423   2.54823182   2.18939634
 H  -1.71359773   2.59192772   2.61007247
 H  -1.18994403   3.21437050   1.03524953
 H  -3.16486475  -0.49671926  -0.08750562
 H  -3.19273706   1.25792621  -0.43638393
 H  -3.76592608   0.65033135   1.13833912
 27
 Energy -3579.004883947 Gradient 0.00059595
 C   0.85102523   1.46209157  -0.75354845
 C   1.95453422   1.30205973  -1.66026590
 C   2.30389983   0.07460351  -2.12290506
 C   1.53014851  -1.10747415  -1.71738179
 C   0.31825894  -0.86931790  -0.85996130
 C   0.04209940   0.42942057  -0.31772930
 N  -0.48401174  -1.90413226  -0.59690179
 S   0.00768529  -3.41612085  -0.34018893
 N   1.56171983  -3.50026285   0.01398087
Se   2.69023374  -2.14156726  -0.34799152
 C  -0.91639118  -0.63430194   2.41111421
Si  -1.27386817   0.67743979   1.08918406
 C  -0.96193847   2.40044103   1.79870432
 C  -3.01211156   0.51522159   0.37338005
 H   0.66517129   2.46974205  -0.36817521
 H   2.51566388   2.18580952  -1.97322408
 H   3.13374018  -0.06455233  -2.82040709
 H   1.36592261  -1.84964631  -2.51233236
 H   0.15358548  -0.67209809   2.67321547
 H  -1.46977947  -0.36414312   3.32645549
 H  -1.25007510  -1.63806850   2.10937717
 H   0.06352798   2.50882826   2.18828970
 H  -1.65296464   2.56210111   2.64316884
 H  -1.15375843   3.20328855   1.06805766
 H  -3.17904645  -0.47774182  -0.07222528
 H  -3.20173456   1.28203398  -0.39441934
 H  -3.74976813   0.65461672   1.18156427
 27
 Energy -3579.004321979 Gradient 0.00066637
 C   0.83903842   1.45928555  -0.78274169
 C   1.94267141   1.29953118  -1.68980155
 C   2.30440929   0.06993122  -2.13696139
 C   1.53654544  -1.11277531  -1.72375044
 C   0.31534016  -0.87398929  -0.88091509
 C   0.03599816   0.42515865  -0.34038092
 N  -0.48885828  -1.90934092  -0.62658059
 S   0.00562603  -3.41876935  -0.35963032
 N   1.55332052  -3.49163894   0.02369974
Se   2.67785036  -2.12465449  -0.32033646
 C  -0.88842959  -0.66489958   2.38677083
Si  -1.25842210   0.66603048   1.08701786
 C  -0.91840748   2.37645088   1.81417141
 C  -3.01010773   0.52532359   0.40094035
 H   0.65095809   2.46759432  -0.40031687
 H   2.49748662   2.18448881  -2.01054565
 H   3.13953179  -0.07084803  -2.82773929
 H   1.38785055  -1.86764347  -2.50972057
 H   0.18639239  -0.71889095   2.62550511
 H  -1.41833137  -0.39773126   3.31672212
 H  -1.24160740  -1.66112572   2.08216455
 H   0.11504420   2.46985260   2.18619963
 H  -1.59240909   2.53242453   2.67332656
 H  -1.11602028   3.19113424   1.09841665
 H  -3.19132484  -0.46043054  -0.05506360
 H  -3.20822108   1.30351383  -0.35314444
 H  -3.73228980   0.65832604   1.22402719
 27
 Energy -3579.003684395 Gradient 0.00073657
 C   0.82769078   1.45631629  -0.81120759
 C   1.93060137   1.29683353  -1.71973617
 C   2.30446337   0.06539440  -2.15149474
 C   1.54281046  -1.11780641  -1.72990779
 C   0.31262409  -0.87855571  -0.90150372
 C   0.03073116   0.42085125  -0.36190235
 N  -0.49296718  -1.91493226  -0.65582677
 S   0.00425149  -3.42191701  -0.38028186
 N   1.54483370  -3.48321800   0.03322892
Se   2.66426275  -2.10731762  -0.29246558
 C  -0.86088345  -0.69424701   2.36390344
Si  -1.24214710   0.65444788   1.08531099
 C  -0.87486579   2.35227763   1.82876794
 C  -3.00551642   0.53385126   0.42710595
 H   0.63790090   2.46531453  -0.43129364
 H   2.47864250   2.18292666  -2.04884388
 H   3.14438083  -0.07685499  -2.83598719
 H   1.40949695  -1.88532957  -2.50621646
 H   0.21744712  -0.76111738   2.58284069
 H  -1.37081034  -0.43135563   3.30621220
 H  -1.22997352  -1.68376902   2.05644744
 H   0.16641468   2.43199459   2.18151643
 H  -1.53079591   2.50200077   2.70290109
 H  -1.07928173   3.17845910   1.12821588
 H  -3.20040249  -0.44517164  -0.03778173
 H  -3.21036356   1.32204694  -0.31469914
 H  -3.71378302   0.66162616   1.26300747
 27
 Energy -3579.002988072 Gradient 0.00082565
 C   0.81731871   1.45325898  -0.83917578
 C   1.91757064   1.29376524  -1.75154893
 C   2.30335538   0.06057505  -2.16752997
 C   1.54909073  -1.12292461  -1.73550544
 C   0.31057085  -0.88305717  -0.92097371
 C   0.02727680   0.41663186  -0.38152927
 N  -0.49679056  -1.91997116  -0.68411699
 S   0.00314628  -3.42505614  -0.40241091
 N   1.53597742  -3.47522090   0.04101704
Se   2.64953316  -2.08972534  -0.26410966
 C  -0.83414227  -0.72213363   2.34339207
Si  -1.22444242   0.64285172   1.08445647
 C  -0.83205027   2.32810553   1.84374174
 C  -2.99731993   0.54018533   0.45014330
 H   0.62669755   2.46288908  -0.46146517
 H   2.45784146   2.18077199  -2.09090607
 H   3.14699696  -0.08321362  -2.84705074
 H   1.43089958  -1.90367563  -2.50105817
 H   0.24670357  -0.79904856   2.54639063
 H  -1.32830793  -0.46450297   3.29545985
 H  -1.21539546  -1.70597218   2.03249018
 H   0.21577834   2.39475357   2.17954999
 H  -1.47193739   2.47108420   2.73076476
 H  -1.04120335   3.16521658   1.15787540
 H  -3.20342282  -0.43261776  -0.02297436
 H  -3.20716485   1.33735866  -0.28059619
 H  -3.69400294   0.66265233   1.29646333
 27
 Energy -3579.002215158 Gradient 0.00094330
 C   0.80813684   1.45025630  -0.86673835
 C   1.90292319   1.29015122  -1.78639907
 C   2.30031964   0.05531868  -2.18618964
 C   1.55484308  -1.12802504  -1.74075661
 C   0.30957187  -0.88731399  -0.93826063
 C   0.02638069   0.41271191  -0.39819641
 N  -0.49995550  -1.92436508  -0.71034934
 S   0.00240845  -3.42824242  -0.42586476
 N   1.52721071  -3.46800842   0.04648379
Se   2.63354618  -2.07174789  -0.23539834
 C  -0.80869020  -0.74886493   2.32591391
Si  -1.20499636   0.63126781   1.08518259
 C  -0.79062089   2.30426712   1.85969594
 C  -2.98440199   0.54367866   0.46808111
 H   0.61762977   2.46089866  -0.49142215
 H   2.43368404   2.17787869  -2.13860934
 H   3.14589626  -0.09022258  -2.86273563
 H   1.45082962  -1.92277756  -2.49379383
 H   0.27334935  -0.83088772   2.52035819
 H  -1.29486472  -0.49943446   3.28434916
 H  -1.19563822  -1.72834747   2.00849574
 H   0.26203046   2.35828084   2.18224285
 H  -1.41785931   2.44114200   2.75669069
 H  -1.00167003   3.15174244   1.18722869
 H  -3.19789946  -0.42317625  -0.01408806
 H  -3.19729784   1.34918041  -0.25256915
 H  -3.67383898   0.65935425   1.32120454
 27
 Energy -3579.00133629 Gradient 0.00110869
 C   0.80083076   1.44752343  -0.89307556
 C   1.88623008   1.28638398  -1.82459039
 C   2.29442523   0.05004822  -2.20863815
 C   1.56017777  -1.13280992  -1.74609061
 C   0.30994353  -0.89114036  -0.95341551
 C   0.02900412   0.40940872  -0.41128744
 N  -0.50240950  -1.92752266  -0.73413467
 S   0.00203556  -3.43128080  -0.45083571
 N   1.51823765  -3.46126457   0.05040026
Se   2.61648428  -2.05385523  -0.20638253
 C  -0.78544033  -0.77416100   2.31306153
Si  -1.18353429   0.61944729   1.08766856
 C  -0.75204492   2.28112742   1.87686727
 C  -2.96613997   0.54382432   0.47898067
 H   0.61221125   2.45907854  -0.51934037
 H   2.40549956   2.17440246  -2.19284532
 H   3.13935453  -0.09733473  -2.88550617
 H   1.46884987  -1.94222263  -2.48511235
 H   0.29665088  -0.85750837   2.50687170
 H  -1.27164761  -0.53415690   3.27386029
 H  -1.17223251  -1.75078350   1.98669958
 H   0.30408130   2.32419606   2.18979002
 H  -1.36981853   2.41156881   2.78132066
 H  -0.96329572   3.13756269   1.21613330
 H  -3.18261364  -0.41782590  -0.01226643
 H  -3.17809789   1.35642913  -0.23397776
 H  -3.65366592   0.65309816   1.33436422
 27
 Energy -3579.000316757 Gradient 0.00137100
 C   0.79617685   1.44536158  -0.91627269
 C   1.86560875   1.28335389  -1.86705529
 C   2.28370638   0.04594378  -2.23717265
 C   1.56493911  -1.13633714  -1.75261267
 C   0.31235295  -0.89417391  -0.96634545
 C   0.03636754   0.40640846  -0.41944083
 N  -0.50383492  -1.92888647  -0.75556333
 S   0.00152834  -3.43315866  -0.47634170
 N   1.50917682  -3.45526560   0.05210542
Se   2.59931610  -2.03717983  -0.17709429
 C  -0.76576323  -0.79789428   2.30597739
Si  -1.16014092   0.60708712   1.09225392
 C  -0.71784996   2.25933145   1.89477844
 C  -2.94223497   0.54090550   0.48136381
 H   0.61157976   2.45767622  -0.54223797
 H   2.36924204   2.17170610  -2.25567032
 H   3.12343770  -0.10266841  -2.91995973
 H   1.48682806  -1.96204524  -2.47477622
 H   0.31516267  -0.88128449   2.50596350
 H  -1.25813122  -0.56667111   3.26590729
 H  -1.14964355  -1.77222692   1.96966488
 H   0.33954688   2.29374047   2.20415444
 H  -1.33195497   2.38528056   2.80243766
 H  -0.92655639   3.12281415   1.24238052
 H  -3.15855696  -0.41715151  -0.01711090
 H  -3.14864554   1.35803514  -0.22810993
 H  -3.63382620   0.64668637   1.33379641
 27
 Energy -3578.999094819 Gradient 0.00184783
 C   0.79593254   1.44446664  -0.93175229
 C   1.83954638   1.28402095  -1.91167456
 C   2.26415735   0.04647512  -2.27606514
 C   1.56850985  -1.13599909  -1.76421791
 C   0.31778984  -0.89605358  -0.97821346
 C   0.04939685   0.40335731  -0.42169466
 N  -0.50299041  -1.92851079  -0.77552896
 S   0.00063570  -3.43384237  -0.50076542
 N   1.50005902  -3.44944358   0.05234995
Se   2.58365873  -2.02406899  -0.14713414
 C  -0.75102696  -0.81969018   2.30409554
Si  -1.13590716   0.59441973   1.09802002
 C  -0.68977936   2.24029886   1.91079166
 C  -2.91449141   0.53615550   0.47614055
 H   0.61911691   2.45590986  -0.55190786
 H   2.32209033   2.17323410  -2.32436635
 H   3.09008793  -0.10087775  -2.97569806
 H   1.50421222  -1.98001046  -2.46601867
 H   0.32786817  -0.90343876   2.51471148
 H  -1.25338144  -0.59574063   3.26055237
 H  -1.13059975  -1.79225472   1.95769508
 H   0.36775059   2.27014324   2.22048732
 H  -1.30364616   2.36289518   2.81897526
 H  -0.89560825   3.10762213   1.26281424
 H  -3.12844700  -0.41949732  -0.02798244
 H  -3.11126110   1.35611068  -0.23288547
 H  -3.61401105   0.64114527   1.32203675
 27
 Energy -3578.997530512 Gradient 0.00239526
 C   0.80127646   1.44560592  -0.93616428
 C   1.81173828   1.29192466  -1.95071315
 C   2.23220056   0.05511682  -2.32818019
 C   1.56438028  -1.12725327  -1.79197767
 C   0.32517806  -0.89648738  -0.99272125
 C   0.06647210   0.39990976  -0.42015694
 N  -0.49876693  -1.92780570  -0.79402925
 S  -0.00024350  -3.43385977  -0.52117573
 N   1.49199915  -3.44378547   0.05254161
Se   2.57204887  -2.01747037  -0.11590879
 C  -0.74119664  -0.83744556   2.30542238
Si  -1.11335628   0.58257965   1.10262608
 C  -0.66865640   2.22515677   1.92221122
 C  -2.88760966   0.53151624   0.46714819
 H   0.63510544   2.45362362  -0.54248022
 H   2.27298497   2.18392997  -2.38151014
 H   3.03583218  -0.08698787  -3.05395002
 H   1.51990084  -1.99364631  -2.46632421
 H   0.33505238  -0.92181577   2.52850381
 H  -1.25503907  -0.61805627   3.25693620
 H  -1.11658034  -1.80844070   1.95029088
 H   0.38831143   2.25484446   2.23346149
 H  -1.28408915   2.34504974   2.82977213
 H  -0.87422569   3.09442094   1.27650799
 H  -3.10046527  -0.42266607  -0.04033402
 H  -3.07466542   1.35306368  -0.24270437
 H  -3.59490820   0.63794837   1.30636240
 27
 Energy -3578.995416437 Gradient 0.00246554
 C   0.80988041   1.44827598  -0.93360030
 C   1.78817073   1.30515607  -1.97787786
 C   2.19203277   0.06926319  -2.38745422
 C   1.54529879  -1.10913717  -1.84271162
 C   0.33291531  -0.89617784  -1.01001578
 C   0.08481788   0.39604973  -0.41705039
 N  -0.49249340  -1.92758519  -0.80811377
 S  -0.00055734  -3.43433800  -0.53689378
 N   1.48637051  -3.43762622   0.05201971
Se   2.56555974  -2.01690955  -0.08416871
 C  -0.73529689  -0.85049628   2.30764695
Si  -1.09462317   0.57285093   1.10538030
 C  -0.65365960   2.21426289   1.92913642
 C  -2.86521638   0.52798337   0.45794087
 H   0.65429694   2.45103310  -0.52339163
 H   2.23829142   2.20114663  -2.41241783
 H   2.97218040  -0.06366773  -3.13999525
 H   1.52943151  -2.00162971  -2.48157731
 H   0.33877316  -0.93642923   2.54066598
 H  -1.25838512  -0.63334990   3.25449744
 H  -1.10752226  -1.82046300   1.94603178
 H   0.40257964   2.24503144   2.24325700
 H  -1.27128376   2.33163985   2.83538501
 H  -0.85861707   3.08387895   1.28410421
 H  -3.07784441  -0.42535766  -0.05110012
 H  -3.04410192   1.35050598  -0.25288690
 H  -3.57742254   0.63701798   1.29260741
 27
 Energy -3578.992945539 Gradient 0.00207256
 C   0.81997353   1.45105834  -0.92921679
 C   1.77004374   1.31887766  -1.99588232
 C   2.15002612   0.08381400  -2.44566239
 C   1.51336021  -1.08642781  -1.90860029
 C   0.34049361  -0.89652850  -1.02826864
 C   0.10323489   0.39169678  -0.41378250
 N  -0.48648485  -1.92717351  -0.81713324
 S  -0.00039969  -3.43576041  -0.55026855
 N   1.48308259  -3.43071273   0.04966478
Se   2.56210407  -2.01855712  -0.05285169
 C  -0.73117992  -0.86089249   2.30966441
Si  -1.07867151   0.56460043   1.10709331
 C  -0.64146640   2.20544110   1.93352449
 C  -2.84640053   0.52548813   0.44941145
 H   0.67301328   2.44865191  -0.50352350
 H   2.21918317   2.21900105  -2.42319241
 H   2.91239128  -0.03760063  -3.21775276
 H   1.53217583  -2.00452648  -2.50749218
 H   0.34081733  -0.94873754   2.55068846
 H  -1.26160137  -0.64422006   3.25270268
 H  -1.10234494  -1.82910680   1.94280237
 H   0.41359259   2.23794073   2.25075959
 H  -1.26234364   2.32190109   2.83783146
 H  -0.84639346   3.07551390   1.28867582
 H  -3.05963019  -0.42752045  -0.06011282
 H  -3.01976490   1.34845708  -0.26221647
 H  -3.56196471   0.63700723   1.28097537
 27
 Energy -3578.990668083 Gradient 0.00158465
 C   0.83209684   1.45292110  -0.92471894
 C   1.75472911   1.33120650  -2.00984111
 C   2.10811171   0.09680119  -2.50090174
 C   1.47502488  -1.06434061  -1.97866549
 C   0.34734752  -0.89796895  -1.04741060
 C   0.12201332   0.38616648  -0.41115087
 N  -0.48195073  -1.92649987  -0.82386951
 S   0.00019778  -3.43761421  -0.56324535
 N   1.48117529  -3.42389581   0.04580781
Se   2.55901346  -2.01918293  -0.02176926
 C  -0.72781196  -0.87085529   2.31167536
Si  -1.06319032   0.55623510   1.10835118
 C  -0.62939405   2.19698968   1.93701925
 C  -2.82823444   0.52335283   0.44067046
 H   0.69487738   2.44473636  -0.48371346
 H   2.20970940   2.23371391  -2.42622588
 H   2.85555159  -0.01261608  -3.28923258
 H   1.52718500  -2.00234863  -2.54202297
 H   0.34260984  -0.95991353   2.55945489
 H  -1.26498562  -0.65476373   3.25083518
 H  -1.09638134  -1.83819464   1.93977038
 H   0.42477644   2.22964607   2.25777578
 H  -1.25269061   2.31160495   2.83973528
 H  -0.83259111   3.06712738   1.29219108
 H  -3.04180087  -0.42938026  -0.06898566
 H  -2.99594251   1.34722208  -0.27116384
 H  -3.54514656   0.63758091   1.27069371
 27
 Energy -3578.988860561 Gradient 0.00121302
 C   0.84777623   1.45275049  -0.91968623
 C   1.74204741   1.34099506  -2.02225282
 C   2.06583878   0.10809910  -2.55406885
 C   1.43387654  -1.04529799  -2.04694249
 C   0.35255522  -0.90040157  -1.06783983
 C   0.14160068   0.37875633  -0.40932355
 N  -0.47947513  -1.92637405  -0.83105998
 S   0.00143390  -3.43973982  -0.57653026
 N   1.47924698  -3.41631580   0.04302098
Se   2.55469657  -2.01706166   0.00891262
 C  -0.72479212  -0.88214795   2.31344830
Si  -1.04635185   0.54680304   1.10962731
 C  -0.61507508   2.18720342   1.94061056
 C  -2.80860914   0.52131022   0.43117870
 H   0.72144372   2.43855586  -0.46241473
 H   2.20407187   2.24517816  -2.42753502
 H   2.79853111   0.01066777  -3.35751912
 H   1.51323461  -1.99658430  -2.58291050
 H   0.34358893  -0.97279764   2.56895026
 H  -1.26900106  -0.66493217   3.24841952
 H  -1.09272480  -1.84753547   1.93648946
 H   0.43763844   2.22112580   2.26541533
 H  -1.24227381   2.30094020   2.84089705
 H  -0.81760891   3.05773291   1.29578822
 H  -3.02286116  -0.43129034  -0.07838695
 H  -2.97108836   1.34572178  -0.28110937
 H  -3.52748243   0.63834179   1.25923831
 27
 Energy -3578.987479809 Gradient 0.00094341
 C   0.86759211   1.44921917  -0.91362149
 C   1.73236989   1.34793164  -2.03361135
 C   2.02423635   0.11779265  -2.60471563
 C   1.39194464  -1.03001327  -2.11121109
 C   0.35556041  -0.90381163  -1.08922874
 C   0.16230718   0.36871760  -0.40784343
 N  -0.47893549  -1.92768800  -0.83952087
 S   0.00357299  -3.44223106  -0.59003987
 N   1.47723488  -3.40807118   0.04148356
Se   2.54811673  -2.01112136   0.03869940
 C  -0.72159603  -0.89447875   2.31579520
Si  -1.02799868   0.53600116   1.11097880
 C  -0.59882498   2.17544488   1.94423850
 C  -2.78688605   0.51898650   0.42062521
 H   0.75585810   2.42786737  -0.43824088
 H   2.20270331   2.25251787  -2.42868155
 H   2.74018966   0.03145863  -3.42446660
 H   1.48676136  -1.98756383  -2.63281649
 H   0.34436531  -0.98955733   2.57958501
 H  -1.27355490  -0.67752218   3.24616310
 H  -1.08842808  -1.85799636   1.93287864
 H   0.45261641   2.20820293   2.27363524
 H  -1.22913610   2.28789026   2.84242200
 H  -0.79809018   3.04660848   1.29958591
 H  -3.00237270  -0.43303453  -0.08919923
 H  -2.94212307   1.34463222  -0.29170096
 H  -3.50705949   0.63984010   1.24704330
 27
 Energy -3578.986426254 Gradient 0.00074387
 C   0.89183077   1.44187522  -0.90603476
 C   1.72706950   1.35129291  -2.04314280
 C   1.98416794   0.12580401  -2.65222549
 C   1.34998020  -1.01795446  -2.17101054
 C   0.35649384  -0.90822315  -1.11119677
 C   0.18417472   0.35609091  -0.40641847
 N  -0.47983866  -1.93096945  -0.84990715
 S   0.00669170  -3.44510709  -0.60292942
 N   1.47589756  -3.39934001   0.04046661
Se   2.53873440  -2.00110998   0.06699722
 C  -0.71892952  -0.90865248   2.31801059
Si  -1.00827941   0.52368656   1.11238117
 C  -0.58005579   2.16205478   1.94836718
 C  -2.76329956   0.51639725   0.40928471
 H   0.79650754   2.41293077  -0.41197194
 H   2.20515948   2.25597625  -2.42878540
 H   2.68161387   0.05013583  -3.48882814
 H   1.45013800  -1.97703801  -2.68842708
 H   0.34454704  -1.00635520   2.59060027
 H  -1.27827928  -0.68971293   3.24354619
 H  -1.08551528  -1.87022334   1.93039561
 H   0.46956169   2.19505557   2.28319381
 H  -1.21481599   2.27399410   2.84358978
 H  -0.77696070   3.03379572   1.30356270
 H  -2.98028828  -0.43496871  -0.10102470
 H  -2.91149183   1.34301111  -0.30329869
 H  -3.48597581   0.64059682   1.23313193
 27
 Energy -3578.985586953 Gradient 0.00057612
 C   0.91994625   1.43069865  -0.89691514
 C   1.72616677   1.35132484  -2.05041562
 C   1.94660346   0.13228636  -2.69583284
 C   1.30839709  -1.00830995  -2.22685200
 C   0.35592494  -0.91366523  -1.13319641
 C   0.20723953   0.34092696  -0.40463546
 N  -0.48187230  -1.93608532  -0.86229976
 S   0.01040913  -3.44827412  -0.61427463
 N   1.47490932  -3.38997818   0.04048232
Se   2.52691840  -1.98747030   0.09311429
 C  -0.71693349  -0.92386879   2.32059775
Si  -0.98778185   0.51026237   1.11384262
 C  -0.55991577   2.14739566   1.95205305
 C  -2.73836794   0.51329577   0.39755893
 H   0.84334933   2.39292531  -0.38311523
 H   2.21287284   2.25522906  -2.42717847
 H   2.62370956   0.06694812  -3.54996298
 H   1.40337558  -1.96455345  -2.75030593
 H   0.34306447  -1.02761121   2.60406367
 H  -1.28578836  -0.70474580   3.24022872
 H  -1.08294783  -1.88293251   1.92608945
 H   0.48744824   2.17710925   2.29444401
 H  -1.20002960   2.26009612   2.84331563
 H  -0.74991253   3.01975016   1.30623365
 H  -2.95777553  -0.43722776  -0.11301010
 H  -2.87759587   1.34087747  -0.31558902
 H  -3.46345953   0.64257138   1.21857783
 27
 Energy -3578.984936327 Gradient 0.00042604
 C   0.95112912   1.41593543  -0.88623617
 C   1.72957396   1.34812714  -2.05491672
 C   1.91145776   0.13773364  -2.73560379
 C   1.26717122  -1.00010882  -2.27911323
 C   0.35401846  -0.92007535  -1.15516710
 C   0.23102584   0.32341834  -0.40236740
 N  -0.48453936  -1.94295593  -0.87616619
 S   0.01478021  -3.45178659  -0.62383465
 N   1.47419377  -3.37978470   0.04236538
Se   2.51304298  -1.97079280   0.11662772
 C  -0.71544197  -0.93973661   2.32370511
Si  -0.96701846   0.49560527   1.11532371
 C  -0.53827306   2.13148322   1.95548947
 C  -2.71266973   0.50999535   0.38506615
 H   0.89420768   2.36885843  -0.35299668
 H   2.22489757   2.25103491  -2.42282893
 H   2.56737841   0.08300757  -3.60689328
 H   1.34981713  -1.95087651  -2.81421728
 H   0.34072209  -1.04574490   2.62010615
 H  -1.29539564  -0.71962635   3.23618825
 H  -1.07865072  -1.89748918   1.92361263
 H   0.50656441   2.15937412   2.30542403
 H  -1.18451799   2.24690906   2.84205727
 H  -0.72218776   3.00380362   1.30771489
 H  -2.93447973  -0.43939962  -0.12647291
 H  -2.84299677   1.33864275  -0.32844472
 H  -3.44131119   0.64346391   1.20236888
 27
 Energy -3578.98443998 Gradient 0.00029050
 C   0.98503898   1.39791812  -0.87424318
 C   1.73615226   1.34231344  -2.05744936
 C   1.87896690   0.14240133  -2.77154139
 C   1.22721697  -0.99296607  -2.32773267
 C   0.35168839  -0.92742836  -1.17650104
 C   0.25610409   0.30368648  -0.39918913
 N  -0.48747823  -1.95120797  -0.89121932
 S   0.01923578  -3.45533843  -0.63061388
 N   1.47378865  -3.36929522   0.04498601
Se   2.49732640  -1.95154493   0.13734576
 C  -0.71486760  -0.95565103   2.32767588
Si  -0.94626107   0.48009162   1.11676926
 C  -0.51607538   2.11478740   1.95825836
 C  -2.68604650   0.50577095   0.37163248
 H   0.94917869   2.34057611  -0.32152976
 H   2.24029444   2.24371284  -2.41701848
 H   2.51283937   0.09862508  -3.65972525
 H   1.29137613  -1.93560983  -2.87923936
 H   0.33708588  -1.06500906   2.63743450
 H  -1.30638822  -0.73488290   3.23250524
 H  -1.07517767  -1.91210092   1.92165596
 H   0.52707927   2.13966261   2.31364882
 H  -1.16595128   2.23174734   2.84193578
 H  -0.69436617   2.98738537   1.30942721
 H  -2.91143088  -0.44273920  -0.13978430
 H  -2.80547310   1.33470719  -0.34340538
 H  -3.41835592   0.64605389   1.18457604
 27
 Energy -3578.984085663 Gradient 0.00015161
 C   1.02132445   1.37679197  -0.86101412
 C   1.74702504   1.33380194  -2.05710402
 C   1.84963357   0.14656219  -2.80362729
 C   1.18828692  -0.98613090  -2.37337009
 C   0.34858165  -0.93561396  -1.19787862
 C   0.28223530   0.28165205  -0.39540814
 N  -0.49065429  -1.96092550  -0.90799150
 S   0.02358138  -3.45893236  -0.63394823
 N   1.47327530  -3.35789904   0.04984399
Se   2.48047831  -1.93017349   0.15499826
 C  -0.71603944  -0.97181796   2.33174004
Si  -0.92580280   0.46364140   1.11771810
 C  -0.49406524   2.09709581   1.96075983
 C  -2.65948994   0.50176608   0.35781883
 H   1.00663074   2.30852809  -0.28923130
 H   2.26061975   2.23336910  -2.40775122
 H   2.46188356   0.11419451  -3.70740063
 H   1.23012719  -1.91867760  -2.94350227
 H   0.33086105  -1.08292415   2.65730858
 H  -1.32078341  -0.74916809   3.22736005
 H  -1.07221318  -1.92783783   1.92102737
 H   0.54638023   2.11954384   2.32402127
 H  -1.15001600   2.21688779   2.83961953
 H  -0.66549208   2.96955639   1.30984457
 H  -2.88896314  -0.44548852  -0.15401325
 H  -2.76840987   1.33119886  -0.35827695
 H  -3.39561638   0.64823828   1.16630881
 27
 Energy -3578.983874062 Gradient 0.00011125
 C   1.06059120   1.35275604  -0.84541468
 C   1.76031464   1.32364832  -2.05427546
 C   1.82147092   0.15130733  -2.83233708
 C   1.15021412  -0.97883618  -2.41548874
 C   0.34507087  -0.94401977  -1.21818221
 C   0.30875993   0.25813261  -0.39055683
 N  -0.49366557  -1.97145878  -0.92489344
 S   0.02773564  -3.46223149  -0.63423982
 N   1.47330537  -3.34656003   0.05502327
Se   2.46324848  -1.90766140   0.16981739
 C  -0.72016069  -0.98905829   2.33482246
Si  -0.90655667   0.44692350   1.11850884
 C  -0.47192182   2.07838205   1.96369594
 C  -2.63260037   0.49891207   0.34159787
 H   1.06886441   2.27220250  -0.25411415
 H   2.28382293   2.22091536  -2.39596540
 H   2.41141127   0.13118728  -3.75127723
 H   1.16706512  -1.89947468  -3.00554515
 H   0.32187174  -1.10589152   2.67368844
 H  -1.33559343  -0.76379401   3.22245753
 H  -1.07583501  -1.94316577   1.91903351
 H   0.56512080   2.09510838   2.33698689
 H  -1.13513292   2.20253555   2.83649736
 H  -0.63223705   2.95114657   1.31043742
 H  -2.86626354  -0.44635525  -0.17190467
 H  -2.72870023   1.32952850  -0.37493523
 H  -3.37367257   0.65184873   1.14442624
 27
 Energy -3578.983798668  ZPE 0.196012  G(298.15) 94.83
 C   1.09955408   1.32730835  -0.82968502
 C   1.77289057   1.31357251  -2.05097744
 C   1.79513351   0.15721985  -2.85792634
 C   1.11477700  -0.97101726  -2.45424680
 C   0.34218841  -0.95303703  -1.23787747
 C   0.33665371   0.23254183  -0.38479233
 N  -0.49573240  -1.98319690  -0.94324037
 S   0.03174152  -3.46516253  -0.63069329
 N   1.47370273  -3.33504304   0.06144085
Se   2.44473817  -1.88325432   0.18322586
 C  -0.72480822  -1.00467495   2.33944601
Si  -0.88782039   0.42981926   1.11888635
 C  -0.45229479   2.06086538   1.96423802
 C  -2.60583663   0.49370414   0.32477590
 H   1.12968680   2.23401751  -0.21982660
 H   2.30429962   2.20917789  -2.38460652
 H   2.36386311   0.15017178  -3.79041982
 H   1.10720595  -1.87888177  -3.06358734
 H   0.31182817  -1.12582353   2.69277111
 H  -1.35162560  -0.77503885   3.21796496
 H  -1.07930792  -1.95791601   1.92054647
 H   0.58059489   2.07405731   2.34899280
 H  -1.12427578   2.19003281   2.82967014
 H  -0.60183573   2.93265097   1.30714475
 H  -2.84444679  -0.45115957  -0.18708055
 H  -2.68894043   1.32271344  -0.39525280
 H  -3.35193357   0.65635272   1.12110946
 27
 Energy -3578.983873536 Gradient 0.00011125
 C   1.13700206   1.30061416  -0.81565394
 C   1.78767525   1.30278410  -2.04653563
 C   1.77241319   0.16404639  -2.88105871
 C   1.08162053  -0.96199811  -2.49177115
 C   0.33938892  -0.96242809  -1.25906625
 C   0.36382245   0.20509903  -0.38032362
 N  -0.49713554  -1.99650184  -0.96632067
 S   0.03515842  -3.46778074  -0.62422106
 N   1.47215493  -3.32269990   0.07194814
Se   2.42512928  -1.85786967   0.19526637
 C  -0.72546398  -1.01950357   2.34455394
Si  -0.86908974   0.41190010   1.11885383
 C  -0.43219431   2.04355400   1.96229932
 C  -2.58053409   0.48540986   0.31159413
 H   1.18724014   2.19394853  -0.18776479
 H   2.32731712   2.19668321  -2.37127246
 H   2.32161045   0.17062771  -3.82527053
 H   1.04905649  -1.85558635  -3.12068839
 H   0.30604793  -1.14172328   2.71200485
 H  -1.36373617  -0.78645493   3.21391327
 H  -1.07626337  -1.97347244   1.92394887
 H   0.59743439   2.05460643   2.35570249
 H  -1.11068281   2.17746796   2.82193162
 H  -0.57377654   2.91367991   1.30126084
 H  -2.82414577  -0.45899708  -0.19867327
 H  -2.65359961   1.31305523  -0.41106787
 H  -3.32983488   0.65613262   1.10332335
 27
 Energy -3578.984151612 Gradient 0.00016719
 C   1.17648630   1.27155390  -0.80020124
 C   1.80363408   1.29174422  -2.04045682
 C   1.75095823   0.17266253  -2.90202610
 C   1.04923573  -0.95117162  -2.52782979
 C   0.33642604  -0.97173907  -1.28068332
 C   0.39260343   0.17524988  -0.37512317
 N  -0.49813895  -2.01044438  -0.99157729
 S   0.03721086  -3.46961276  -0.61608094
 N   1.47023126  -3.31154349   0.08109400
Se   2.40568064  -1.83343111   0.20507179
 C  -0.72572846  -1.03426795   2.34956737
Si  -0.85047577   0.39337167   1.11855301
 C  -0.41029068   2.02515790   1.95998294
 C  -2.55541582   0.47717758   0.29909185
 H   1.24799585   2.15000201  -0.15376105
 H   2.35171066   2.18385384  -2.35565323
 H   2.28123197   0.19381387  -3.85688682
 H   0.99146778  -1.82908694  -3.17639673
 H   0.30110417  -1.15854651   2.72914273
 H  -1.37335188  -0.79661408   3.21071819
 H  -1.07450755  -1.98930624   1.92934415
 H   0.61684295   2.03304120   2.36001498
 H  -1.09323951   2.16353558   2.81537476
 H  -0.54415888   2.89408315   1.29585672
 H  -2.80451613  -0.46589591  -0.21089484
 H  -2.61860876   1.30447856  -0.42492387
 H  -3.30749324   0.65499795   1.08669243
 27
 Energy -3578.984628288 Gradient 0.00037411
 C   1.21754110   1.24057138  -0.78362452
 C   1.81960781   1.28082963  -2.03327573
 C   1.72938024   0.18292741  -2.92071423
 C   1.01661041  -0.93847676  -2.56172973
 C   0.33324482  -0.98098377  -1.30168415
 C   0.42356188   0.14272325  -0.36821635
 N  -0.49845651  -2.02516691  -1.01803011
 S   0.03840253  -3.47066473  -0.60541752
 N   1.46895858  -3.30113922   0.08917764
Se   2.38671378  -1.80933775   0.21311941
 C  -0.72798525  -1.04855282   2.35523135
Si  -0.83203940   0.37495358   1.11837976
 C  -0.39063613   2.00818012   1.95654147
 C  -2.52977818   0.46876146   0.28547268
 H   1.31014834   2.10311569  -0.11878341
 H   2.37458518   2.17175549  -2.33934859
 H   2.24098146   0.21945316  -3.88531283
 H   0.93400355  -1.79976751  -3.22920194
 H   0.29326473  -1.17488454   2.74853062
 H  -1.38629063  -0.80590767   3.20692439
 H  -1.07475544  -2.00383838   1.93375929
 H   0.63277002   2.01553564   2.36580334
 H  -1.08084411   2.15176249   2.80536102
 H  -0.51703937   2.87445850   1.28748220
 H  -2.78444539  -0.47314320  -0.22389367
 H  -2.58294038   1.29512236  -0.44047669
 H  -3.28525289   0.65413428   1.06818002
 27
 Energy -3578.985401601 Gradient 0.00062760
 C   1.25874381   1.20806713  -0.76711548
 C   1.83587212   1.26976137  -2.02507617
 C   1.70804098   0.19481679  -2.93735214
 C   0.98334130  -0.92372056  -2.59417791
 C   0.32938592  -0.99002825  -1.32257021
 C   0.45555417   0.10775435  -0.36060787
 N  -0.49844655  -2.04061254  -1.04617847
 S   0.03877299  -3.47069721  -0.59266115
 N   1.46755523  -3.29134168   0.09727916
Se   2.36849761  -1.78562095   0.22016970
 C  -0.73043019  -1.06248459   2.36005318
Si  -0.81450876   0.35696022   1.11779783
 C  -0.37164341   1.99169492   1.95227185
 C  -2.50480237   0.46007713   0.27197554
 H   1.37420043   2.05299505  -0.08357005
 H   2.39896556   2.15876008  -2.32145982
 H   2.20147685   0.24713548  -3.91078026
 H   0.87488920  -1.76681323  -3.28071429
 H   0.28577792  -1.19304448   2.76459793
 H  -1.39709637  -0.81504749   3.20373571
 H  -1.07711719  -2.01761051   1.93769880
 H   0.64766049   1.99583975   2.37195475
 H  -1.06931047   2.14103007   2.79400823
 H  -0.48727097   2.85550861   1.27827603
 H  -2.76540572  -0.48036783  -0.23692380
 H  -2.54808393   1.28598720  -0.45519020
 H  -3.26249910   0.65295100   1.05082677
 27
 Energy -3578.986524622 Gradient 0.00094690
 C   1.30009649   1.17381589  -0.75048356
 C   1.85146170   1.25923892  -2.01608546
 C   1.68732031   0.20855159  -2.95204122
 C   0.95072135  -0.90694320  -2.62489163
 C   0.32590405  -0.99937721  -1.34345264
 C   0.48895137   0.06962896  -0.35250820
 N  -0.49785914  -2.05665730  -1.07725195
 S   0.03795414  -3.46955321  -0.57808054
 N   1.46594411  -3.28233712   0.10542029
Se   2.35088949  -1.76251467   0.22648859
 C  -0.73345155  -1.07478808   2.36513797
Si  -0.79753188   0.33892905   1.11635146
 C  -0.35259687   1.97529393   1.94717062
 C  -2.48094027   0.45179571   0.25873078
 H   1.43672939   2.00052915  -0.04881730
 H   2.42030926   2.14761920  -2.30282994
 H   2.16345812   0.27760657  -3.93306340
 H   0.81806831  -1.73092797  -3.32968930
 H   0.27782945  -1.20834319   2.78075619
 H  -1.40724912  -0.81936446   3.20095160
 H  -1.08132953  -2.03055264   1.94513682
 H   0.66192129   1.97837171   2.37780621
 H  -1.05889883   2.13054117   2.78080451
 H  -0.45911995   2.83644589   1.26818869
 H  -2.74774091  -0.48752361  -0.24911506
 H  -2.51555611   1.27636373  -0.47044831
 H  -3.24106548   0.65185314   1.03356491
 27
 Energy -3578.988054606 Gradient 0.00134097
 C   1.34081074   1.13832786  -0.73452130
 C   1.86639082   1.24913467  -2.00663801
 C   1.66685113   0.22394184  -2.96501316
 C   0.91783510  -0.88797398  -2.65401557
 C   0.32111584  -1.00816829  -1.36436478
 C   0.52325476   0.02877696  -0.34397383
 N  -0.49579869  -2.07358865  -1.10945145
 S   0.03658032  -3.46765317  -0.56273801
 N   1.46409621  -3.27411733   0.11396719
Se   2.33389696  -1.73991366   0.23241133
 C  -0.73632008  -1.08621891   2.37036932
Si  -0.78130107   0.32132161   1.11465977
 C  -0.33446615   1.95974881   1.94058635
 C  -2.45741294   0.44314217   0.24546425
 H   1.50148301   1.94460726  -0.01442436
 H   2.44234217   2.13606188  -2.28311135
 H   2.12649838   0.30971994  -3.95271883
 H   0.76032635  -1.69138221  -3.37716284
 H   0.27008739  -1.22387732   2.79620572
 H  -1.41742845  -0.82563528   3.19836109
 H  -1.08433796  -2.04251254   1.95101379
 H   0.67578884   1.95999409   2.38152167
 H  -1.04803205   2.12049193   2.76695525
 H  -0.43015833   2.81794658   1.25655161
 H  -2.73107305  -0.49478906  -0.26113579
 H  -2.48180210   1.26646154  -0.48564005
 H  -3.21936569   0.65197772   1.01618528
 27
 Energy -3578.99002557 Gradient 0.00176244
 C   1.38123091   1.10156944  -0.71908208
 C   1.88061904   1.23897423  -1.99681238
 C   1.64558486   0.24063936  -2.97647332
 C   0.88335946  -0.86675314  -2.68148554
 C   0.31548882  -1.01671874  -1.38455785
 C   0.55792795  -0.01429879  -0.33530689
 N  -0.49285062  -2.09085015  -1.14216939
 S   0.03529051  -3.46526140  -0.54744944
 N   1.46268738  -3.26663541   0.12302480
Se   2.31752667  -1.71768291   0.23816315
 C  -0.73881340  -1.09711260   2.37503966
Si  -0.76549193   0.30378935   1.11242441
 C  -0.31627287   1.94450571   1.93323527
 C  -2.43451858   0.43453550   0.23208363
 H   1.56504725   1.88706264   0.01833625
 H   2.46240926   2.12512077  -2.26298890
 H   2.08943133   0.34374382  -3.96975425
 H   0.70163404  -1.64927876  -3.42125244
 H   0.26291240  -1.23717202   2.81096613
 H  -1.42582060  -0.82843322   3.19588229
 H  -1.08832191  -2.05412047   1.95868901
 H   0.68896218   1.94443415   2.38483155
 H  -1.03830896   2.11173622   2.75124293
 H  -0.40316267   2.79949432   1.24387455
 H  -2.71463959  -0.50168245  -0.27416713
 H  -2.45029513   1.25679302  -0.50052455
 H  -3.19911041   0.65080813   0.99834469
 27
 Energy -3578.992418269 Gradient 0.00220934
 C   1.42056343   1.06395579  -0.70464029
 C   1.89378066   1.22900806  -1.98680895
 C   1.62358445   0.25881250  -2.98657129
 C   0.84868465  -0.84379170  -2.70700372
 C   0.31027962  -1.02581074  -1.40373202
 C   0.59268381  -0.05914427  -0.32683518
 N  -0.48906777  -2.10825697  -1.17648438
 S   0.03346274  -3.46207414  -0.53175118
 N   1.46090774  -3.25968463   0.13293137
Se   2.30182169  -1.69589679   0.24383405
 C  -0.74090137  -1.10717161   2.37961632
Si  -0.75001054   0.28647264   1.10941856
 C  -0.29850711   1.92959004   1.92476499
 C  -2.41220600   0.42575770   0.21872999
 H   1.63074726   1.82618300   0.05000706
 H   2.48287609   2.11326053  -2.24256369
 H   2.05099372   0.37973062  -3.98520908
 H   0.64164353  -1.60359869  -3.46369850
 H   0.25640885  -1.25197429   2.82391758
 H  -1.43253686  -0.83048780   3.19361882
 H  -1.09305193  -2.06490636   1.96651726
 H   0.70210428   1.92727553   2.38702861
 H  -1.02801867   2.10235987   2.73489106
 H  -0.37430340   2.78116360   1.23021472
 H  -2.69864594  -0.50902607  -0.28652372
 H  -2.41805567   1.24680305  -0.51547033
 H  -3.17805845   0.64989707   0.98144614
 27
 Energy -3578.995131655 Gradient 0.00258985
 C   1.45916822   1.02551827  -0.69115484
 C   1.90629322   1.21912761  -1.97668395
 C   1.60044496   0.27887743  -2.99571754
 C   0.81333715  -0.81859412  -2.73101697
 C   0.30474303  -1.03480147  -1.42248255
 C   0.62614790  -0.10450341  -0.31939430
 N  -0.48356284  -2.12591844  -1.21156829
 S   0.03106636  -3.45831737  -0.51587536
 N   1.45833980  -3.25259328   0.14483543
Se   2.28682654  -1.67474237   0.24967264
 C  -0.74254950  -1.11706520   2.38345661
Si  -0.73461703   0.26906080   1.10547720
 C  -0.27976129   1.91421847   1.91544271
 C  -2.39016592   0.41666459   0.20520947
 H   1.69510856   1.76400527   0.07951583
 H   2.50215469   2.10185460  -2.22150562
 H   2.01109318   0.41909048  -3.99882320
 H   0.58160999  -1.55534018  -3.50284572
 H   0.25074795  -1.26636465   2.83520366
 H  -1.43684182  -0.82981356   3.19191787
 H  -1.09975800  -2.07487393   1.97513914
 H   0.71544890   1.91013216   2.38847196
 H  -1.01753053   2.09438445   2.71681346
 H  -0.34512673   2.76256731   1.21571378
 H  -2.68321372  -0.51712541  -0.29822595
 H  -2.38753769   1.23551355  -0.53151101
 H  -3.15788632   0.64883634   0.96379321
 27
 Energy -3578.997986647 Gradient 0.00283299
 C   1.49629907   0.98709255  -0.67908801
 C   1.91816343   1.20947628  -1.96653723
 C   1.57536667   0.30152098  -3.00402955
 C   0.77695098  -0.79082150  -2.75363312
 C   0.29963074  -1.04391457  -1.44080116
 C   0.65669608  -0.14839355  -0.31397825
 N  -0.47644616  -2.14352072  -1.24741714
 S   0.02817266  -3.45402964  -0.49978904
 N   1.45464548  -3.24515305   0.15960086
Se   2.27273421  -1.65453472   0.25603386
 C  -0.74367215  -1.12697082   2.38657505
Si  -0.71914302   0.25132984   1.10043711
 C  -0.25992066   1.89821614   1.90493977
 C  -2.36826886   0.40679214   0.19111556
 H   1.76109733   1.69956176   0.10675737
 H   2.52306893   2.08891935  -2.20029484
 H   1.96773544   0.46235755  -4.01147965
 H   0.51953769  -1.50278861  -3.54060021
 H   0.24542125  -1.28276856   2.84523362
 H  -1.43940201  -0.82776325   3.18919736
 H  -1.10776913  -2.08483290   1.98396198
 H   0.73040462   1.89071309   2.38862734
 H  -1.00486181   2.08620378   2.69771323
 H  -0.31232727   2.74238295   1.19937957
 H  -2.66719455  -0.52610186  -0.31041233
 H  -2.35583406   1.22312428  -0.54840474
 H  -3.13750592   0.64813054   0.94522384
 27
 Energy -3579.000724581 Gradient 0.00285433
 C   1.53162202   0.94951524  -0.66893058
 C   1.92972345   1.20023775  -1.95698521
 C   1.54730746   0.32760631  -3.01188564
 C   0.73908881  -0.76011382  -2.77512972
 C   0.29455017  -1.05259039  -1.45934492
 C   0.68247522  -0.18865699  -0.31181218
 N  -0.46697097  -2.16134854  -1.28357663
 S   0.02478455  -3.44903588  -0.48350539
 N   1.44940160  -3.23678385   0.17867456
Se   2.25990634  -1.63589401   0.26345976
 C  -0.74416512  -1.13758298   2.38839645
Si  -0.70361983   0.23295442   1.09411087
 C  -0.23781675   1.88070643   1.89301369
 C  -2.34610439   0.39625816   0.17587327
 H   1.82492088   1.63509965   0.13082201
 H   2.54536207   2.07511358  -2.17931000
 H   1.91907173   0.51182464  -4.02308546
 H   0.45581110  -1.44631835  -3.57572319
 H   0.24067543  -1.29928194   2.85413669
 H  -1.44063963  -0.82478951   3.18567613
 H  -1.11638328  -2.09489574   1.99237466
 H   0.74678210   1.86904796   2.38751069
 H  -0.99023939   2.07933286   2.67636570
 H  -0.27662847   2.72099876   1.18177596
 H  -2.65067671  -0.53596510  -0.32368722
 H  -2.32359958   1.20938148  -0.56697730
 H  -3.11810737   0.64673633   0.92423900
 27
 Energy -3579.003165579 Gradient 0.00264095
 C   1.56383189   0.91462979  -0.66186376
 C   1.94006327   1.19251645  -1.94923462
 C   1.51516655   0.35808718  -3.01973088
 C   0.69915593  -0.72613058  -2.79560515
 C   0.28989617  -1.06019778  -1.47815549
 C   0.70307732  -0.22330738  -0.31371202
 N  -0.45510400  -2.17857125  -1.31855359
 S   0.02095862  -3.44340968  -0.46748972
 N   1.44183199  -3.22733623   0.20288557
Se   2.24891291  -1.61972467   0.27282060
 C  -0.74401991  -1.14899335   2.38837342
Si  -0.68811915   0.21382283   1.08593165
 C  -0.21282578   1.86125805   1.87959915
 C  -2.32391564   0.38461766   0.15879635
 H   1.88593262   1.57280023   0.14998840
 H   2.56866711   2.06069850  -2.16088374
 H   1.86301637   0.56815849  -4.03447480
 H   0.38919027  -1.38517235  -3.60922658
 H   0.23710408  -1.31819138   2.85920640
 H  -1.43903058  -0.82141050   3.18083690
 H  -1.12595049  -2.10584674   2.00043072
 H   0.76664854   1.84233512   2.38441029
 H  -0.97097831   2.07194777   2.65405015
 H  -0.23502112   2.69721015   1.16279535
 H  -2.63251732  -0.54730158  -0.33884404
 H  -2.29033898   1.19413291  -0.58767190
 H  -3.09911203   0.64432768   0.90049075
 27
 Energy -3579.005140576 Gradient 0.00222409
 C   1.59246112   0.88460555  -0.65911366
 C   1.94710672   1.18831188  -1.94529067
 C   1.47768171   0.39329003  -3.02804205
 C   0.65722115  -0.68952609  -2.81459618
 C   0.28611677  -1.06584243  -1.49694339
 C   0.71948928  -0.25120852  -0.31984710
 N  -0.44113041  -2.19412066  -1.35096717
 S   0.01673817  -3.43672860  -0.45247041
 N   1.43182792  -3.21742671   0.23145965
Se   2.24036675  -1.60732487   0.28520829
 C  -0.74327887  -1.16165877   2.38520984
Si  -0.67292059   0.19446722   1.07547159
 C  -0.18426249   1.83955214   1.86494839
 C  -2.30200331   0.37193992   0.13957529
 H   1.94215790   1.51574424   0.16292127
 H   2.58867171   2.04903418  -2.14803150
 H   1.79765495   0.63160818  -4.04567096
 H   0.32031051  -1.32109005  -3.63911998
 H   0.23462882  -1.34096767   2.85883899
 H  -1.43346635  -0.81692918   3.17507202
 H  -1.13995216  -2.11557534   2.00548679
 H   0.78991322   1.80985154   2.37910017
 H  -0.94666516   2.06557113   2.63097349
 H  -0.18796949   2.67160238   1.14314733
 H  -2.61379671  -0.56045106  -0.35541319
 H  -2.25731322   1.17675422  -0.61146474
 H  -3.08141466   0.64118907   0.87332433
 27
 Energy -3579.00665679 Gradient 0.00175279
 C   1.61648597   0.86146474  -0.66180937
 C   1.94683211   1.19059707  -1.94693303
 C   1.43410178   0.43256017  -3.03738917
 C   0.61443670  -0.65231272  -2.83143047
 C   0.28397850  -1.06923672  -1.51485515
 C   0.73482600  -0.27272025  -0.32933111
 N  -0.42544242  -2.20703146  -1.37989846
 S   0.01218393  -3.42915987  -0.43905070
 N   1.42017106  -3.20805261   0.26206585
Se   2.23475623  -1.59988718   0.30154949
 C  -0.74282554  -1.17526828   2.37734589
Si  -0.65806986   0.17613887   1.06249608
 C  -0.15296909   1.81661745   1.84991400
 C  -2.28087751   0.35963812   0.11810106
 H   1.99174942   1.46848862   0.16726766
 H   2.59765524   2.04555735  -2.14409136
 H   1.72253638   0.70005992  -4.05724571
 H   0.25135278  -1.25849878  -3.66399487
 H   0.23270607  -1.36927120   2.84992524
 H  -1.42391748  -0.81260357   3.16708306
 H  -1.15862202  -2.12411796   2.00565309
 H   0.81708305   1.77258854   2.37122773
 H  -0.91668156   2.05843451   2.60954164
 H  -0.13683178   2.64540613   1.12470259
 H  -2.59515532  -0.57381598  -0.37335587
 H  -2.22510272   1.15901443  -0.63804720
 H  -3.06406429   0.63894221   0.84382989
 27
 Energy -3579.007773625 Gradient 0.00130648
 C   1.63550653   0.84607755  -0.66985659
 C   1.93530115   1.20164255  -1.95444505
 C   1.38404407   0.47412893  -3.04764014
 C   0.57262293  -0.61770237  -2.84537969
 C   0.28419884  -1.07112572  -1.53069489
 C   0.75185236  -0.28937028  -0.34076003
 N  -0.40928911  -2.21705471  -1.40377693
 S   0.00824905  -3.42195893  -0.42827749
 N   1.40817770  -3.20103024   0.29161594
Se   2.23221693  -1.59791133   0.32193634
 C  -0.74398177  -1.18885631   2.36321826
Si  -0.64344652   0.16102496   1.04676320
 C  -0.12054836   1.79401745   1.83669058
 C  -2.26030323   0.35121617   0.09445396
 H   2.03461724   1.43272364   0.16286687
 H   2.58771150   2.05577951  -2.14963939
 H   1.63782800   0.77048679  -4.06874259
 H   0.18570346  -1.20279068  -3.68225349
 H   0.22932745  -1.40162924   2.83206947
 H  -1.41252271  -0.80845489   3.15567183
 H  -1.18284881  -2.12948350   1.99782466
 H   0.84656175   1.73391009   2.36181741
 H  -0.88303880   2.04916832   2.59311173
 H  -0.08718585   2.62199275   1.11110331
 H  -2.57778307  -0.58397964  -0.39181376
 H  -2.19487563   1.14414977  -0.66767587
 H  -3.04620831   0.64099539   0.81304706
 27
 Energy -3579.008584476 Gradient 0.00095504
 C   1.64945973   0.83713757  -0.68147266
 C   1.91156586   1.22062773  -1.96558486
 C   1.32799454   0.51555590  -3.05731256
 C   0.53270246  -0.58832187  -2.85557856
 C   0.28618608  -1.07283237  -1.54329010
 C   0.77046911  -0.30266339  -0.35237125
 N  -0.39334673  -2.22574224  -1.42186885
 S   0.00658484  -3.41733551  -0.42072807
 N   1.39907715  -3.19784413   0.31733255
Se   2.23236095  -1.60068847   0.34490053
 C  -0.74957188  -1.20113585   2.34265767
Si  -0.62908623   0.15113649   1.02941457
 C  -0.08890093   1.77402400   1.82694987
 C  -2.23909692   0.35179815   0.06830244
 H   2.07054904   1.40753858   0.15182324
 H   2.55728151   2.07955284  -2.16174473
 H   1.54522502   0.83876652  -4.07875197
 H   0.12596887  -1.15823496  -3.69362892
 H   0.21986898  -1.43712497   2.80806711
 H  -1.40567938  -0.80549848   3.13811667
 H  -1.21272410  -2.13036955   1.97830809
 H   0.87633729   1.69727918   2.35366829
 H  -0.84873440   2.03790576   2.58285534
 H  -0.04105085   2.60370201   1.10425305
 H  -2.55944264  -0.58327986  -0.41643596
 H  -2.16369530   1.14122594  -0.69650216
 H  -3.02785791   0.64912916   0.78049767
 27
 Energy -3579.009164885 Gradient 0.00068484
 C   1.65834840   0.83181563  -0.69384260
 C   1.87871247   1.24295742  -1.97683996
 C   1.26769367   0.55382997  -3.06415096
 C   0.49347661  -0.56486254  -2.86111368
 C   0.28818933  -1.07580776  -1.55166943
 C   0.78868921  -0.31442205  -0.36238225
 N  -0.37874704  -2.23515809  -1.43386239
 S   0.00984341  -3.41778577  -0.41623497
 N   1.39542468  -3.19896932   0.33727762
Se   2.23465534  -1.60608040   0.36771424
 C  -0.76328611  -1.21108700   2.31675701
Si  -0.61602669   0.14731479   1.01202495
 C  -0.05797068   1.75720294   1.82249454
 C  -2.21623213   0.36667772   0.03906275
 H   2.10052551   1.38878037   0.13768602
 H   2.51233125   2.11023739  -2.17548484
 H   1.44784764   0.90134590  -4.08486605
 H   0.06983286  -1.12406395  -3.69798683
 H   0.19991853  -1.47182465   2.78159649
 H  -1.41024903  -0.80425122   3.11424413
 H  -1.24849944  -2.12683659   1.94731240
 H   0.90560916   1.66315589   2.34946894
 H  -0.81481863   2.02612552   2.57958201
 H   0.00244666   2.59121742   1.10578829
 H  -2.54123983  -0.56576549  -0.44784689
 H  -2.12693611   1.15491090  -0.72545657
 H  -3.00830558   0.67143713   0.74435748
 27
 Energy -3579.00958791 Gradient 0.00049324
 C   1.66276748   0.82728606  -0.70477965
 C   1.84255902   1.26275979  -1.98584657
 C   1.20745437   0.58515465  -3.06681835
 C   0.45474617  -0.54791419  -2.86159335
 C   0.28806284  -1.08079779  -1.55535846
 C   0.80352816  -0.32533863  -0.36953294
 N  -0.36598572  -2.24692549  -1.44022118
 S   0.01962306  -3.42430803  -0.41434768
 N   1.39896876  -3.20319202   0.35135756
Se   2.23822268  -1.61130670   0.38763970
 C  -0.78788350  -1.21909961   2.28627698
Si  -0.60615025   0.14912001   0.99603434
 C  -0.02663228   1.74110848   1.82605298
 C  -2.19218884   0.39974268   0.00782684
 H   2.12416585   1.37360637   0.12342876
 H   2.46304361   2.13868047  -2.18781397
 H   1.35279167   0.95297416  -4.08600131
 H   0.01656446  -1.09963586  -3.69601081
 H   0.16693457  -1.50535754   2.75335515
 H  -1.42944784  -0.80527428   3.08455302
 H  -1.29200174  -2.11985840   1.90551946
 H   0.93571084   1.62650051   2.35135954
 H  -0.77920644   2.01162174   2.58674084
 H   0.04587798   2.58267873   1.11947842
 H  -2.52590852  -0.52564126  -0.48671353
 H  -2.08201499   1.19000908  -0.75182163
 H  -2.98734186   0.71366619   0.70552851
 27
 Energy -3579.009914658 Gradient 0.00037018
 C   1.66274647   0.82296874  -0.71432910
 C   1.80857820   1.27618284  -1.99346920
 C   1.15349175   0.60585108  -3.06708319
 C   0.41884570  -0.53863725  -2.85855606
 C   0.28527688  -1.08768545  -1.55519652
 C   0.81308995  -0.33477856  -0.37409524
 N  -0.35630870  -2.26043620  -1.44101101
 S   0.03460563  -3.43519561  -0.41346954
 N   1.40922722  -3.20824569   0.35987571
Se   2.24217733  -1.61379313   0.40327290
 C  -0.82403825  -1.22825618   2.25094569
Si  -0.59977179   0.15424671   0.98301321
 C   0.00592266   1.72225535   1.83941513
 C  -2.16775664   0.44955551  -0.02139088
 H   2.13985114   1.36215066   0.10972012
 H   2.41779887   2.15903458  -2.19939840
 H   1.26979089   0.98817339  -4.08468957
 H  -0.03124178  -1.08582289  -3.68962855
 H   0.11948940  -1.54470336   2.72143920
 H  -1.46222032  -0.81104641   3.05026361
 H  -1.34725993  -2.10992442   1.85169611
 H   0.96517832   1.58227287   2.36426270
 H  -0.74299249   1.99431285   2.60315542
 H   0.09471694   2.57322459   1.14608578
 H  -2.51503147  -0.46441909  -0.52783279
 H  -2.03090421   1.24373697  -0.77254324
 H  -2.96484097   0.77465934   0.66896684
 27
 Energy -3579.010199237 Gradient 0.00030694
 C   1.65927915   0.81932021  -0.72422787
 C   1.77937448   1.28254704  -2.00250051
 C   1.10860104   0.61523456  -3.06823111
 C   0.38744412  -0.53702052  -2.85439195
 C   0.28029778  -1.09572364  -1.55272527
 C   0.81782704  -0.34201496  -0.37739163
 N  -0.35000894  -2.27434281  -1.43741524
 S   0.05181624  -3.44737590  -0.41164348
 N   1.42316846  -3.21191763   0.36515664
Se   2.24592946  -1.61255714   0.41498610
 C  -0.86764860  -1.24000655   2.21151671
Si  -0.59604351   0.16033963   0.97304710
 C   0.03956851   1.69794488   1.86206905
 C  -2.14387398   0.50934055  -0.04519277
 H   2.14812086   1.35544610   0.09498865
 H   2.38002431   2.17004111  -2.21351373
 H   1.20248875   1.00575446  -4.08505031
 H  -0.07227359  -1.08261981  -3.68128694
 H   0.06293682  -1.59095508   2.68344259
 H  -1.50166258  -0.82194122   3.01369693
 H  -1.41116134  -2.09848881   1.78934917
 H   0.99495980   1.52825685   2.38528784
 H  -0.70489473   1.97036078   2.62998071
 H   0.14687094   2.56034063   1.18572307
 H  -2.50837748  -0.39021156  -0.56536285
 H  -1.97769824   1.30772702  -0.78587684
 H  -2.94068074   0.84751698   0.63915459
 27
 Energy -3579.010472223 Gradient 0.00028059
 C   1.65286076   0.81668886  -0.73443289
 C   1.75357145   1.28482655  -2.01259530
 C   1.07216555   0.61691520  -3.07108527
 C   0.36166315  -0.54102270  -2.85156206
 C   0.27476248  -1.10451233  -1.55040771
 C   0.81887239  -0.34754351  -0.38086193
 N  -0.34484254  -2.28848316  -1.43252458
 S   0.06904328  -3.45887964  -0.40829315
 N   1.43780118  -3.21331496   0.36989159
Se   2.24892680  -1.60828008   0.42396791
 C  -0.91346409  -1.25406711   2.16967857
Si  -0.59391555   0.16551462   0.96531655
 C   0.07363949   1.66728870   1.89125795
 C  -2.12061924   0.57379699  -0.06280423
 H   2.14937660   1.35264105   0.08032563
 H   2.34699604   2.17586717  -2.22899153
 H   1.14953490   1.01158327  -4.08772258
 H  -0.10449848  -1.08747714  -3.67427337
 H   0.00326882  -1.63989653   2.64148016
 H  -1.54394829  -0.83807058   2.97574522
 H  -1.47562756  -2.08742597   1.72227556
 H   1.02511866   1.46464907   2.40991463
 H  -0.66483719   1.93725571   2.66577658
 H   0.19946236   2.54329638   1.23592077
 H  -2.50462597  -0.30811720  -0.59902777
 H  -1.92406639   1.37729926  -0.79036728
 H  -2.91498462   0.92490839   0.61785459
 27
 Energy -3579.010727551 Gradient 0.00026298
 C   1.64500757   0.81493942  -0.74512394
 C   1.73083550   1.28476064  -2.02381974
 C   1.04149600   0.61446058  -3.07553625
 C   0.33995052  -0.54787273  -2.84973729
 C   0.26937154  -1.11331080  -1.54843931
 C   0.81798416  -0.35176718  -0.38467630
 N  -0.34028700  -2.30212114  -1.42742145
 S   0.08592500  -3.46954285  -0.40477241
 N   1.45205369  -3.21316030   0.37446107
Se   2.25093489  -1.60211223   0.43163416
 C  -0.96016374  -1.26921627   2.12640262
Si  -0.59229127   0.16934645   0.95923067
 C   0.10732154   1.63168569   1.92377688
 C  -2.09698807   0.63953866  -0.07466932
 H   2.14710526   1.35243045   0.06525616
 H   2.31813601   2.17853608  -2.24554470
 H   1.10581235   1.01035564  -4.09260551
 H  -0.13092055  -1.09653901  -3.66834472
 H  -0.05837788  -1.69050906   2.59684129
 H  -1.58715910  -0.85613641   2.93663874
 H  -1.54034005  -2.07550378   1.65296430
 H   1.05529225   1.39594232   2.43494829
 H  -0.62412777   1.89626960   2.70672374
 H   0.25014598   2.52208393   1.29176657
 H  -2.50099579  -0.22232949  -0.62863224
 H  -1.87075654   1.44888606  -0.78696160
 H  -2.88752895   1.00217136   0.60436270
 27
 Energy -3579.010985761 Gradient 0.00025472
 C   1.63641240   0.81350122  -0.75599152
 C   1.70965821   1.28322980  -2.03558131
 C   1.01459680   0.60916609  -3.08097024
 C   0.32086597  -0.55669239  -2.84878922
 C   0.26413879  -1.12232751  -1.54684225
 C   0.81593846  -0.35534905  -0.38866942
 N  -0.33581343  -2.31574833  -1.42250802
 S   0.10226196  -3.47968457  -0.40085452
 N   1.46566181  -3.21199226   0.37920871
Se   2.25228872  -1.59503447   0.43848574
 C  -1.00660973  -1.28312654   2.08231544
Si  -0.59120324   0.17314183   0.95402956
 C   0.14072685   1.59259441   1.95779853
 C  -2.07279057   0.70575172  -0.08278436
 H   2.14237181   1.35376778   0.05022053
 H   2.29126947   2.17937117  -2.26269551
 H   1.06824925   1.00486130  -4.09875154
 H  -0.15336596  -1.10846869  -3.66336496
 H  -0.12033654  -1.73542473   2.55357366
 H  -1.63448415  -0.87538798   2.89460707
 H  -1.59877447  -2.06422106   1.58225956
 H   1.08432441   1.32224427   2.45989883
 H  -0.58323070   1.85120734   2.74963098
 H   0.30174843   2.49708676   1.35066893
 H  -2.49593747  -0.13442254  -0.65553715
 H  -1.81766454   1.52095891  -0.77840780
 H  -2.85910503   1.07844011   0.59571919
 27
 Energy -3579.011210209 Gradient 0.00024295
 C   1.62687941   0.81244279  -0.76704120
 C   1.68932038   1.28111634  -2.04764412
 C   0.99011087   0.60246779  -3.08715146
 C   0.30402849  -0.56678160  -2.84874084
 C   0.25935813  -1.13161911  -1.54596477
 C   0.81307887  -0.35868760  -0.39322242
 N  -0.33090325  -2.32953661  -1.41818508
 S   0.11819726  -3.48919820  -0.39637482
 N   1.47868190  -3.20996344   0.38453514
Se   2.25313052  -1.58723248   0.44486864
 C  -1.05286456  -1.29580555   2.03755427
Si  -0.59011126   0.17619527   0.94925752
 C   0.17334686   1.55056542   1.99164508
 C  -2.04797132   0.77173328  -0.08677102
 H   2.13540752   1.35608571   0.03530819
 H   2.26532182   2.17956447  -2.27988072
 H   1.03442796   0.99719886  -4.10575866
 H  -0.17235659  -1.12225125  -3.65958738
 H  -0.18320911  -1.77804068   2.51021159
 H  -1.68333754  -0.89338114   2.85047336
 H  -1.65496017  -2.05115371   1.51038750
 H   1.11195910   1.24582504   2.48341495
 H  -0.54324967   1.80182487   2.79242800
 H   0.35247613   2.46857188   1.41037224
 H  -2.49115197  -0.04512648  -0.67790248
 H  -1.76436400   1.59192118  -0.76527398
 H  -2.82812576   1.15454606   0.59319102
 27
 Energy -3579.011422117 Gradient 0.00022794
 C   1.61734776   0.81145365  -0.77846425
 C   1.66987082   1.27839005  -2.06022916
 C   0.96687044   0.59500560  -3.09394790
 C   0.28809006  -0.57727205  -2.84919820
 C   0.25481648  -1.14080928  -1.54547829
 C   0.80997678  -0.36171936  -0.39808710
 N  -0.32554473  -2.34322287  -1.41443342
 S   0.13417239  -3.49842943  -0.39226770
 N   1.49166084  -3.20749752   0.38959255
Se   2.25343201  -1.57896382   0.45135528
 C  -1.09861744  -1.30726115   1.99212488
Si  -0.58904993   0.17867991   0.94488269
 C   0.20429588   1.50620781   2.02509250
 C  -2.02214279   0.83743977  -0.08721773
 H   2.12789383   1.35892490   0.02009053
 H   2.24049744   2.17893506  -2.29757042
 H   1.00251454   0.98829692  -4.11347013
 H  -0.19023327  -1.13663791  -3.65623222
 H  -0.24611964  -1.81908854   2.46501328
 H  -1.73145514  -0.91020820   2.80587084
 H  -1.70971296  -2.03622761   1.43881429
 H   1.13647720   1.16767775   2.50683248
 H  -0.50595516   1.75000308   2.83382789
 H   0.40248396   2.43654558   1.47021581
 H  -2.48413552   0.04599479  -0.69821727
 H  -1.71092583   1.66325473  -0.74649434
 H  -2.79612411   1.22794358   0.59543856
 27
 Energy -3579.01162082 Gradient 0.00021012
 C   1.60782764   0.81007382  -0.78959762
 C   1.65067720   1.27519409  -2.07246114
 C   0.94395588   0.58727646  -3.10044677
 C   0.27231584  -0.58792752  -2.84960262
 C   0.25040871  -1.15018718  -1.54497226
 C   0.80664583  -0.36494841  -0.40284394
 N  -0.31994349  -2.35707798  -1.41071363
 S   0.15061795  -3.50785687  -0.38849697
 N   1.50464162  -3.20508975   0.39484428
Se   2.25350068  -1.57067096   0.45768331
 C  -1.14438423  -1.31603257   1.94596303
Si  -0.58822915   0.18172349   0.94072742
 C   0.23379019   1.46067863   2.05755693
 C  -1.99503297   0.90261176  -0.08580874
 H   2.12042367   1.36122381   0.00520356
 H   2.21608832   2.17770161  -2.31479615
 H   0.97114152   0.97922216  -4.12073173
 H  -0.20780495  -1.15117602  -3.65289608
 H  -0.30971625  -1.85354890   2.42240058
 H  -1.78473058  -0.92550132   2.75695901
 H  -1.75823462  -2.02078987   1.36494381
 H   1.15732464   1.08792037   2.53071350
 H  -0.47184747   1.69843595   2.87208624
 H   0.45396811   2.40122077   1.52876258
 H  -2.47494265   0.13742278  -0.71617786
 H  -1.65642693   1.73289165  -0.72565847
 H  -2.76250848   1.30049448   0.59993158
 27
 Energy -3579.011810525 Gradient 0.00018666
 C   1.59844159   0.80848702  -0.80068374
 C   1.63149257   1.27161412  -2.08464154
 C   0.92074676   0.57910326  -3.10665203
 C   0.25606313  -0.59875524  -2.84941327
 C   0.24636755  -1.15994703  -1.54413330
 C   0.80365602  -0.36845805  -0.40732995
 N  -0.31363776  -2.37136320  -1.40681074
 S   0.16748386  -3.51750639  -0.38432980
 N   1.51782773  -3.20270444   0.40068446
Se   2.25375993  -1.56256811   0.46400631
 C  -1.19184377  -1.32131929   1.89932940
Si  -0.58746135   0.18501850   0.93631839
 C   0.26013001   1.41533165   2.08820178
 C  -1.96551534   0.96698369  -0.08444356
 H   2.11290912   1.36365017  -0.00976847
 H   2.19159738   2.17603088  -2.33214239
 H   0.93906884   0.96959883  -4.12770690
 H  -0.22627073  -1.16573547  -3.64875890
 H  -0.37699101  -1.88385769   2.38121368
 H  -1.84136544  -0.93546280   2.70525228
 H  -1.80638971  -2.00195013   1.29088100
 H   1.17441152   1.01004495   2.55240501
 H  -0.44155737   1.64655128   2.90803842
 H   0.50151754   2.36483456   1.58533987
 H  -2.46002990   0.22967737  -0.73640153
 H  -1.59970668   1.80263352  -0.70187685
 H  -2.72843321   1.36914907   0.60390295
 27
 Energy -3579.011938576 Gradient 0.00015833
 C   1.58954244   0.80663571  -0.81196810
 C   1.61295743   1.26761440  -2.09700248
 C   0.89820000   0.57054478  -3.11294458
 C   0.24041164  -0.60991606  -2.84935016
 C   0.24221895  -1.16949821  -1.54330780
 C   0.80051975  -0.37162960  -0.41201372
 N  -0.30749927  -2.38532167  -1.40276583
 S   0.18455862  -3.52694422  -0.38043856
 N   1.53122972  -3.20020914   0.40601308
Se   2.25383734  -1.55438030   0.47029645
 C  -1.23771845  -1.32509511   1.85159337
Si  -0.58734552   0.18855739   0.93168670
 C   0.28496927   1.36789864   2.11812676
 C  -1.93642284   1.03107598  -0.07923986
 H   2.10640827   1.36530648  -0.02496050
 H   2.16811812   2.17362796  -2.34973537
 H   0.90801169   0.95936091  -4.13475541
 H  -0.24397303  -1.18074443  -3.64473632
 H  -0.44240800  -1.91037193   2.33924463
 H  -1.89777306  -0.94428107   2.65131551
 H  -1.85015860  -1.98289370   1.21647251
 H   1.18787496   0.92955254   2.57445695
 H  -0.41416639   1.59382330   2.94162105
 H   0.55006094   2.32470479   1.64165947
 H  -2.44434820   0.32339009  -0.75348045
 H  -1.54473146   1.87250912  -0.67239728
 H  -2.69441946   1.43489178   0.61355480
 27
 Energy -3579.012034858 Gradient 0.00012430
 C   1.58020561   0.80480032  -0.82355046
 C   1.59448380   1.26311564  -2.10980008
 C   0.87570027   0.56144473  -3.11954292
 C   0.22444803  -0.62126384  -2.84934807
 C   0.23781485  -1.17907678  -1.54257032
 C   0.79694036  -0.37469293  -0.41681137
 N  -0.30156527  -2.39920956  -1.39872736
 S   0.20155890  -3.53611058  -0.37652408
 N   1.54487100  -3.19742156   0.41069637
Se   2.25377063  -1.54587851   0.47577550
 C  -1.28252135  -1.32732002   1.80422241
Si  -0.58694208   0.19184519   0.92825265
 C   0.30903460   1.31883077   2.14764606
 C  -1.90618551   1.09415011  -0.07020217
 H   2.09868725   1.36768886  -0.04049596
 H   2.14477181   2.17062166  -2.36781466
 H   0.87716912   0.94827924  -4.14215642
 H  -0.26205538  -1.19596481  -3.64066761
 H  -0.50716923  -1.93554966   2.29602454
 H  -1.95259804  -0.95159695   2.59793892
 H  -1.89204583  -1.96143782   1.14270847
 H   1.19839384   0.84647434   2.59643204
 H  -0.38798440   1.54146331   2.97385828
 H   0.60029344   2.28052475   1.69700669
 H  -2.42599649   0.41792341  -0.76715106
 H  -1.48928976   1.94132922  -0.63725133
 H  -2.65982522   1.49786451   0.62743089
 27
 Energy -3579.012098098 Gradient 0.00008508
 C   1.57029481   0.80330468  -0.83451079
 C   1.57486105   1.25899403  -2.12187302
 C   0.85269872   0.55213103  -3.12549197
 C   0.20877253  -0.63315998  -2.84871161
 C   0.23386650  -1.18886164  -1.54116980
 C   0.79375310  -0.37795629  -0.42085727
 N  -0.29519363  -2.41310214  -1.39366585
 S   0.21846909  -3.54486678  -0.37099377
 N   1.55876791  -3.19434753   0.41635367
Se   2.25493121  -1.53753101   0.47979077
 C  -1.32840691  -1.32755332   1.75614531
Si  -0.58717096   0.19470186   0.92493320
 C   0.32753938   1.26997308   2.17683545
 C  -1.87378438   1.15564723  -0.06116547
 H   2.09011651   1.37087907  -0.05557979
 H   2.11934694   2.16850431  -2.38508671
 H   0.84561001   0.93696930  -4.14883946
 H  -0.27953492  -1.21206005  -3.63585782
 H  -0.57433354  -1.95794416   2.25323239
 H  -2.00993327  -0.95570866   2.54187828
 H  -1.93274652  -1.93842720   1.06849653
 H   1.20026304   0.76527886   2.62283695
 H  -0.37136894   1.49224128   3.00160650
 H   0.64684943   2.23396111   1.75062037
 H  -2.40197854   0.51227738  -0.78249256
 H  -1.43110282   2.00844045  -0.59941774
 H  -2.62520658   1.55718014   0.64011712
 27
 Energy -3579.012130354 Gradient 0.00004249
 C   1.56854165   0.79620464  -0.85012864
 C   1.56250050   1.24658019  -2.13937585
 C   0.83054370   0.53651635  -3.13345632
 C   0.18877347  -0.64757624  -2.84634908
 C   0.22602334  -1.19880948  -1.53719325
 C   0.79354103  -0.38193677  -0.42530998
 N  -0.29891132  -2.42379128  -1.38177186
 S   0.22258375  -3.55065378  -0.35749469
 N   1.56445058  -3.19372189   0.42433756
Se   2.25645752  -1.53508340   0.48032860
 C  -1.36745807  -1.31108680   1.72032703
Si  -0.58072802   0.20522421   0.92145333
 C   0.35357830   1.23502213   2.19692089
 C  -1.83562698   1.21704060  -0.05465597
 H   2.09508976   1.36674053  -0.07776463
 H   2.10563400   2.15435623  -2.41122647
 H   0.81412665   0.91764387  -4.15808787
 H  -0.30631933  -1.22952316  -3.62701166
 H  -0.63649545  -1.96251051   2.22508645
 H  -2.05643243  -0.93405247   2.49681939
 H  -1.97079328  -1.90221563   1.01464043
 H   1.20329187   0.69643100   2.64744590
 H  -0.34829181   1.47010242   3.01567664
 H   0.71000382   2.19330989   1.78759529
 H  -2.37005357   0.60307475  -0.79671876
 H  -1.36922613   2.07275816  -0.56750182
 H  -2.58572843   1.61764595   0.64859462
