 20
 Energy -18491.18696177 Gradient 0.00003530
 C  -1.18792665  -1.70617897   1.54456356
 C  -3.24787091  -0.44708812   1.35726106
 C  -2.48816876  -1.44895616   1.97516179
 C  -2.70752436   0.29854846   0.30928837
 C  -0.63990797  -0.96233956   0.48883040
 C  -1.40373963   0.04233045  -0.12882637
 H  -0.59331403  -2.48737263   2.02449364
 H  -4.26712873  -0.24865396   1.69908712
 H  -2.91649135  -2.02883751   2.79678423
 H  -3.30088739   1.08021935  -0.17151590
 H   0.36576479  -1.18691479   0.12360164
 H  -0.98339195   0.60712797  -0.96450679
Br   0.63902638   1.35525668   1.85015298
Br   4.33645162   2.69473124  -0.80952272
Al   4.38448369   0.51023625  -1.67403711
Br   2.19649306   1.56795663  -2.55613327
Br   0.81636012   0.12826518  -3.94113696
Br   2.00043079   2.91804184   3.04364875
Br   3.84997374  -1.18272085  -0.26154358
Br   5.77137716   0.14155983  -3.42941927
 20
 Energy -18491.18697096 Gradient 0.00003440
 C  -1.21180874  -1.71496614   1.52985107
 C  -3.25317755  -0.42298836   1.35964376
 C  -2.50842440  -1.44467590   1.96340756
 C  -2.70146848   0.32908419   0.32257495
 C  -0.65235171  -0.96454726   0.48517576
 C  -1.40100978   0.05976539  -0.11871866
 H  -0.62917303  -2.51155108   1.99905057
 H  -4.26958090  -0.21452698   1.70396339
 H  -2.94581262  -2.02985141   2.77647511
 H  -3.28293633   1.12595796  -0.14768849
 H   0.35089327  -1.19719592   0.11841341
 H  -0.97260046   0.62900408  -0.94725300
Br   0.63736482   1.35697782   1.84787048
Br   4.32753435   2.70461794  -0.81830928
Al   4.38353770   0.51651556  -1.67306081
Br   2.19333777   1.56386057  -2.56248316
Br   0.81866830   0.11519837  -3.94350226
Br   2.01612839   2.89634655   3.05174267
Br   3.85150879  -1.17197611  -0.25438948
Br   5.77465501   0.14513462  -3.42449257
 20
 Energy -18491.1869124 Gradient 0.00003474
 C  -1.23614383  -1.72232336   1.51685028
 C  -3.25878077  -0.39877531   1.36238704
 C  -2.52896163  -1.43872485   1.95331165
 C  -2.69588524   0.35796258   0.33503503
 C  -0.66547443  -0.96720677   0.48201496
 C  -1.39894396   0.07526432  -0.10934481
 H  -0.66540167  -2.53303573   1.97635836
 H  -4.27219093  -0.18003986   1.70910765
 H  -2.97511028  -2.02771729   2.75884589
 H  -3.26547980   1.16889077  -0.12561944
 H   0.33522489  -1.20831388   0.11385846
 H  -0.96265043   0.64761432  -0.93159178
Br   0.63573798   1.35834741   1.84623006
Br   4.31725676   2.71484610  -0.82668976
Al   4.38206677   0.52298759  -1.67183527
Br   2.19087019   1.56026602  -2.56986705
Br   0.82176492   0.10134532  -3.94579399
Br   2.03235452   2.87473225   3.05841026
Br   3.85274691  -1.16111762  -0.24728206
Br   5.77819633   0.14887884  -3.41870927
 20
 Energy -18491.18688275 Gradient 0.00003474
 C  -1.26102221  -1.72898394   1.50475761
 C  -3.26449631  -0.37440406   1.36608237
 C  -2.54979766  -1.43189766   1.94436276
 C  -2.69056056   0.38610787   0.34792038
 C  -0.67928053  -0.97000143   0.47932607
 C  -1.39746029   0.08985112  -0.09980913
 H  -0.70230102  -2.55330055   1.95474123
 H  -4.27467624  -0.14521896   1.71542197
 H  -3.00470951  -2.02407691   2.74264475
 H  -3.24817647   1.21053921  -0.10331899
 H   0.31870770  -1.21970196   0.10964759
 H  -0.95340237   0.66460711  -0.91620523
Br   0.63387871   1.35929430   1.84510701
Br   4.30712490   2.72501462  -0.83438106
Al   4.38105001   0.52994631  -1.67045247
Br   2.18795811   1.55635919  -2.57708269
Br   0.82562948   0.08703031  -3.94867952
Br   2.04852897   2.85317793   3.06416509
Br   3.85415058  -1.15019886  -0.24047095
Br   5.78164184   0.15360184  -3.41322029
 20
 Energy -18491.186856 Gradient 0.00004002
 C  -1.28518345  -1.73438345   1.49438444
 C  -3.26962446  -0.35020873   1.37109818
 C  -2.56944881  -1.42363625   1.93783726
 C  -2.68567299   0.41230807   0.36037146
 C  -0.69340610  -0.97337566   0.47655917
 C  -1.39685441   0.10230156  -0.09137897
 H  -0.73797239  -2.57099119   1.93573810
 H  -4.27623634  -0.11039902   1.72355535
 H  -3.03218875  -2.01752274   2.73034080
 H  -3.23179251   1.24900471  -0.08226584
 H   0.30156878  -1.23195301   0.10494805
 H  -0.94589555   0.67816008  -0.90320330
Br   0.63184568   1.36104919   1.84285057
Br   4.29719285   2.73508848  -0.84204041
Al   4.37959452   0.53675766  -1.66883156
Br   2.18472925   1.55212480  -2.58370516
Br   0.83015302   0.07273411  -3.95205943
Br   2.06480088   2.83064274   3.06982085
Br   3.85515630  -1.13930595  -0.23344043
Br   5.78502667   0.15932871  -3.40756900
 20
 Energy -18491.18682257 Gradient 0.00003548
 C  -1.31129065  -1.74394957   1.48085660
 C  -3.27302241  -0.32563663   1.37713628
 C  -2.59023377  -1.41782598   1.92908302
 C  -2.67726994   0.43983983   0.37582421
 C  -0.70779833  -0.98000631   0.47269821
 C  -1.39380932   0.11407959  -0.08119243
 H  -0.77779658  -2.59500259   1.91124058
 H  -4.27523576  -0.07378516   1.73366078
 H  -3.06231249  -2.01428548   2.71413909
 H  -3.20965320   1.29101258  -0.05580573
 H   0.28363077  -1.24837256   0.09864665
 H  -0.93482606   0.69152166  -0.88738369
Br   0.62919366   1.36390229   1.84054681
Br   4.28733465   2.74463979  -0.84919571
Al   4.37845476   0.54326378  -1.66703369
Br   2.18200651   1.54847091  -2.59042273
Br   0.83398463   0.05971162  -3.95505194
Br   2.08087627   2.80875065   3.07471257
Br   3.85607202  -1.12895979  -0.22664982
Br   5.78860642   0.16408823  -3.40160720
 20
 Energy -18491.18680168 Gradient 0.00003679
 C  -1.33997745  -1.75532434   1.46694510
 C  -3.27591278  -0.30008190   1.38367417
 C  -2.61281412  -1.41197048   1.92014145
 C  -2.66658631   0.46774962   0.39260386
 C  -0.72292567  -0.98898328   0.46940480
 C  -1.38892682   0.12487797  -0.06935530
 H  -0.82211191  -2.62166474   1.88576972
 H  -4.27325805  -0.03493691   1.74413882
 H  -3.09544190  -2.01044403   2.69723710
 H  -3.18341284   1.33413506  -0.02751032
 H   0.26451557  -1.26842849   0.09301010
 H  -0.92072158   0.70349890  -0.86938594
Br   0.62686821   1.36628337   1.83828135
Br   4.27785173   2.75405149  -0.85629416
Al   4.37718691   0.54961246  -1.66503932
Br   2.17964506   1.54506052  -2.59712064
Br   0.83791267   0.04715943  -3.95791554
Br   2.09662296   2.78760762   3.07828041
Br   3.85644204  -1.11858412  -0.21961803
Br   5.79202586   0.16863538  -3.39544487
 20
 Energy -18491.18677265 Gradient 0.00003704
 C  -1.36860419  -1.76406129   1.45781039
 C  -3.27843262  -0.27340567   1.39121654
 C  -2.63492461  -1.40240827   1.91555193
 C  -2.65624569   0.49299203   0.40722568
 C  -0.73876110  -0.99916876   0.46774013
 C  -1.38505608   0.13164503  -0.05952153
 H  -0.86613197  -2.64360049   1.86777950
 H  -4.27047477   0.00605422   1.75543249
 H  -3.12762578  -1.99995196   2.68704029
 H  -3.15766221   1.37261942  -0.00395551
 H   0.24435280  -1.29079698   0.08934412
 H  -0.90818713   0.70845740  -0.85574768
Br   0.62470321   1.36853798   1.83540216
Br   4.26795875   2.76372495  -0.86349319
Al   4.37573363   0.55617277  -1.66298182
Br   2.17703903   1.54153925  -2.60378268
Br   0.84208578   0.03444017  -3.96111435
Br   2.11284613   2.76576788   3.08077124
Br   3.85662443  -1.10764064  -0.21223332
Br   5.79565924   0.17345447  -3.38882273
 20
 Energy -18491.18674335 Gradient 0.00003867
 C  -1.39856332  -1.77425468   1.44927088
 C  -3.27936194  -0.24596694   1.40005597
 C  -2.65730793  -1.39239059   1.91215968
 C  -2.64350252   0.51745390   0.42262764
 C  -0.75516851  -1.01241514   0.46621751
 C  -1.37986142   0.13573159  -0.04945437
 H  -0.91298275  -2.66725572   1.85039966
 H  -4.26521336   0.04934075   1.76849980
 H  -3.16056707  -1.98778083   2.67850236
 H  -3.12800709   1.41061226   0.02044657
 H   0.22287222  -1.31766763   0.08550378
 H  -0.89386504   0.70955556  -0.84234452
Br   0.62222001   1.37152609   1.83212176
Br   4.25761276   2.77296286  -0.86963382
Al   4.37427519   0.56277520  -1.66058985
Br   2.17464428   1.53830967  -2.61027291
Br   0.84617446   0.02271806  -3.96445758
Br   2.12918422   2.74398819   3.08227763
Br   3.85665113  -1.09768853  -0.20572198
Br   5.79946039   0.17871591  -3.38184440
 20
 Energy -18491.18671484 Gradient 0.00004092
 C  -1.42956673  -1.78566942   1.44140926
 C  -3.27843940  -0.21794588   1.40995271
 C  -2.67966760  -1.38184489   1.90989203
 C  -2.62824465   0.54084484   0.43846573
 C  -0.77200112  -1.02856217   0.46481803
 C  -1.37331601   0.13695180  -0.03944161
 H  -0.96223059  -2.69216601   1.83385004
 H  -4.25719890   0.09457222   1.78300393
 H  -3.19406595  -1.97379051   2.67151401
 H  -3.09445068   1.44760926   0.04519066
 H   0.20021617  -1.34878766   0.08154880
 H  -0.87784813   0.70644842  -0.82961700
Br   0.61982091   1.37508885   1.82817065
Br   4.24750855   2.78174985  -0.87494179
Al   4.37254158   0.56919951  -1.65804624
Br   2.17222189   1.53540451  -2.61628501
Br   0.85050051   0.01167112  -3.96796404
Br   2.14524488   2.72263034   3.08298098
Br   3.85627112  -1.08825700  -0.19947249
Br   5.80280078   0.18415901  -3.37488448
 20
 Energy -18491.1866835 Gradient 0.00003524
 C  -1.46263419  -1.79866470   1.43342792
 C  -3.27488357  -0.18791943   1.42083239
 C  -2.70228873  -1.36987956   1.90847104
 C  -2.60920649   0.56392230   0.45443267
 C  -0.78981780  -1.04863534   0.46253551
 C  -1.36484701   0.13488886  -0.03017508
 H  -1.01586415  -2.71915804   1.81715505
 H  -4.24507517   0.14417936   1.79926700
 H  -3.22853568  -1.95656653   2.66608069
 H  -3.05473910   1.48484949   0.07020183
 H   0.17519943  -1.38619950   0.07602673
 H  -0.85918647   0.69848022  -0.81816267
Br   0.61823221   1.37806381   1.82416343
Br   4.23751116   2.78993384  -0.87964145
Al   4.37061745   0.57523722  -1.65559681
Br   2.16962529   1.53259558  -2.62161845
Br   0.85471328   0.00128596  -3.97150555
Br   2.16027772   2.70295830   3.08266699
Br   3.85565770  -1.07908770  -0.19325528
Br   5.80600706   0.18967563  -3.36807805
 20
 Energy -18491.18664437 Gradient 0.00003950
 C  -1.49519691  -1.80915677   1.42899287
 C  -3.27157051  -0.15852210   1.42900597
 C  -2.72473899  -1.35570792   1.90838258
 C  -2.59045276   0.58401593   0.46613394
 C  -0.80741182  -1.06881991   0.46190644
 C  -1.35644165   0.13006462  -0.02299403
 H  -1.06854058  -2.74147969   1.80702344
 H  -4.23350094   0.19296385   1.81093038
 H  -3.26277407  -1.93516729   2.66329167
 H  -3.01573999   1.51694029   0.08795727
 H   0.15049869  -1.42399870   0.07356652
 H  -0.84045988   0.68576352  -0.80991617
Br   0.61742006   1.38018171   1.82056973
Br   4.22629612   2.79858097  -0.88420422
Al   4.36831594   0.58162829  -1.65241024
Br   2.16693027   1.52989982  -2.62731899
Br   0.85888272  -0.00915917  -3.97518813
Br   2.17626130   2.68333038   3.08096362
Br   3.85463401  -1.06992317  -0.18673970
Br   5.80933407   0.19567173  -3.36005521
 20
 Energy -18491.18662091 Gradient 0.00003963
 C  -1.52699038  -1.81875456   1.42632191
 C  -3.26729539  -0.12982087   1.43638413
 C  -2.74620177  -1.34073560   1.90923865
 C  -2.57112823   0.60189393   0.47585121
 C  -0.82429932  -1.08930316   0.46239232
 C  -1.34761591   0.12323750  -0.01681032
 H  -1.12046686  -2.76179447   1.79997255
 H  -4.22071365   0.24104204   1.82126381
 H  -3.29577776  -1.91190128   2.66216225
 H  -2.97621214   1.54561491   0.10229071
 H   0.12632211  -1.46220020   0.07280618
 H  -0.82141747   0.67020463  -0.80312655
Br   0.61687004   1.38289411   1.81619418
Br   4.21478643   2.80729593  -0.88845401
Al   4.36542285   0.58813880  -1.64871536
Br   2.16395474   1.52724609  -2.63288396
Br   0.86296571  -0.01935033  -3.97906558
Br   2.19305540   2.66318708   3.07838723
Br   3.85282981  -1.06064996  -0.17983161
Br   5.81250293   0.20165493  -3.35120757
 20
 Energy -18491.18658943 Gradient 0.00003979
 C  -1.55947128  -1.82951065   1.42149877
 C  -3.25941284  -0.09974685   1.44581868
 C  -2.76602525  -1.32503410   1.91044293
 C  -2.54847734   0.62009941   0.48694923
 C  -0.84239553  -1.11221726   0.45979540
 C  -1.33791847   0.11481649  -0.01178257
 H  -1.17462214  -2.78379210   1.78951626
 H  -4.20248832   0.29188599   1.83550661
 H  -3.32683769  -1.88701817   2.66200254
 H  -2.93181967   1.57519211   0.11939105
 H   0.09910218  -1.50436049   0.06700841
 H  -0.80194332   0.65228968  -0.79806772
Br   0.61693722   1.38551735   1.81134345
Br   4.20332354   2.81513786  -0.89180872
Al   4.36240547   0.59398100  -1.64485331
Br   2.16115211   1.52488205  -2.63787786
Br   0.86644927  -0.02839087  -3.98264685
Br   2.20946823   2.64397892   3.07490060
Br   3.85008236  -1.05212952  -0.17309953
Br   5.81555889   0.20765952  -3.34218953
 20
 Energy -18491.18655894 Gradient 0.00003888
 C  -1.59067394  -1.83829860   1.41759360
 C  -3.25053835  -0.07000904   1.45382096
 C  -2.78431367  -1.30797423   1.91195690
 C  -2.52558487   0.63694197   0.49558638
 C  -0.85997483  -1.13419852   0.45706527
 C  -1.32823200   0.10567239  -0.00852155
 H  -1.22705759  -2.80256729   1.78119504
 H  -4.18308629   0.34196733   1.84780364
 H  -3.35573602  -1.85994591   2.66296666
 H  -2.88763831   1.60209052   0.13272710
 H   0.07203098  -1.54547182   0.06125063
 H  -0.78282946   0.63300459  -0.79522469
Br   0.61835329   1.38693166   1.80624205
Br   4.19091449   2.82300162  -0.89444146
Al   4.35877151   0.59997949  -1.64036059
Br   2.15790146   1.52261390  -2.64257500
Br   0.86969841  -0.03734185  -3.98608015
Br   2.22625767   2.62532193   3.07008719
Br   3.84671335  -1.04402439  -0.16646193
Br   5.81859885   0.21417602  -3.33212861
 20
 Energy -18491.18652856 Gradient 0.00004060
 C  -1.61995499  -1.84481923   1.41513576
 C  -3.24087142  -0.04076072   1.46009494
 C  -2.80067109  -1.28943381   1.91401598
 C  -2.50299043   0.65216006   0.50121729
 C  -0.87671900  -1.15504908   0.45444928
 C  -1.31884234   0.09570524  -0.00731724
 H  -1.27670308  -2.81756152   1.77597038
 H  -4.16294782   0.39088454   1.85759292
 H  -3.38187724  -1.83049801   2.66545199
 H  -2.84467300   1.62580886   0.14132415
 H   0.04566052  -1.58509612   0.05608108
 H  -0.76461444   0.61213175  -0.79509712
Br   0.62126788   1.38728034   1.80035927
Br   4.17774595   2.83088345  -0.89607826
Al   4.35471621   0.60624600  -1.63512288
Br   2.15387771   1.52035920  -2.64645295
Br   0.87249167  -0.04601922  -3.98915776
Br   2.24390151   2.60687494   3.06355367
Br   3.84239093  -1.03637464  -0.16002909
Br   5.82156681   0.22128973  -3.32101389
 20
 Energy -18491.18649618 Gradient 0.00004238
 C  -1.64654617  -1.84868472   1.41442889
 C  -3.23105883  -0.01260003   1.46441392
 C  -2.81497128  -1.26987655   1.91648163
 C  -2.48149475   0.66579182   0.50391989
 C  -0.89196944  -1.17372402   0.45255931
 C  -1.30988692   0.08580643  -0.00767297
 H  -1.32216048  -2.82826820   1.77423181
 H  -4.14321087   0.43745585   1.86434517
 H  -3.40500280  -1.79964127   2.66910497
 H  -2.80437279   1.64625090   0.14515272
 H   0.02116310  -1.62150974   0.05247519
 H  -0.74761878   0.59096752  -0.79708262
Br   0.62567228   1.38632222   1.79348314
Br   4.16406394   2.83817996  -0.89645025
Al   4.34991895   0.61216746  -1.62944541
Br   2.14973079   1.51853709  -2.64973994
Br   0.87430280  -0.05394188  -3.99128338
Br   2.26228488   2.58894260   3.05486299
Br   3.83691848  -1.02948560  -0.15373754
Br   5.82452870   0.22894104  -3.30897693
 20
 Energy -18491.18646395 Gradient 0.00004602
 C  -1.66946002  -1.84983363   1.41521294
 C  -3.22143913   0.01389278   1.46653536
 C  -2.82653384  -1.24972238   1.91925701
 C  -2.46211411   0.67760635   0.50321674
 C  -0.90543673  -1.18976732   0.45086966
 C  -1.30205551   0.07624309  -0.01024030
 H  -1.36166124  -2.83447784   1.77580908
 H  -4.12448804   0.48065948   1.86794489
 H  -3.42395659  -1.76803071   2.67401808
 H  -2.76849593   1.66306676   0.14368347
 H  -0.00090972  -1.65379797   0.04976690
 H  -0.73297041   0.57008027  -0.80191588
Br   0.63200638   1.38423046   1.78509560
Br   4.14979841   2.84531509  -0.89593527
Al   4.34455443   0.61802601  -1.62300497
Br   2.14523027   1.51694786  -2.65249778
Br   0.87495548  -0.06165673  -3.99204906
Br   2.28138031   2.57160202   3.04413489
Br   3.82994350  -1.02317333  -0.14758660
Br   5.82785528   0.23699418  -3.29532903
 20
 Energy -18491.18643298 Gradient 0.00005218
 C  -1.68857504  -1.84916418   1.41752311
 C  -3.21289464   0.03731626   1.46694034
 C  -2.83598879  -1.23073373   1.92202961
 C  -2.44533286   0.68731537   0.50058527
 C  -0.91655406  -1.20298818   0.45043030
 C  -1.29513737   0.06752446  -0.01329598
 H  -1.39484739  -2.83734339   1.78019540
 H  -4.10820089   0.51848707   1.86865981
 H  -3.43968963  -1.73836113   2.67905901
 H  -2.73777856   1.67623276   0.13894187
 H  -0.01941013  -1.68108766   0.04930709
 H  -0.72036153   0.55062891  -0.80749306
Br   0.63989605   1.38101942   1.77612211
Br   4.13522692   2.85215214  -0.89482748
Al   4.33874350   0.62370421  -1.61579315
Br   2.14047998   1.51568079  -2.65489444
Br   0.87419638  -0.06847239  -3.99196915
Br   2.30148705   2.55562538   3.03100408
Br   3.82122112  -1.01790654  -0.14203239
Br   5.83188035   0.24513173  -3.27993037
 20
 Energy -18491.18638824 Gradient 0.00006099
 C  -1.70410477  -1.84749333   1.42008999
 C  -3.20584117   0.05719363   1.46473411
 C  -2.84395431  -1.21385022   1.92327399
 C  -2.43081069   0.69514686   0.49617894
 C  -0.92482538  -1.21353653   0.45096327
 C  -1.28830227   0.06005782  -0.01628568
 H  -1.42217181  -2.83806924   1.78559590
 H  -4.09514633   0.55026507   1.86534382
 H  -3.45332668  -1.71207415   2.68199870
 H  -2.71154266   1.68641208   0.13167673
 H  -0.03349086  -1.70338621   0.05106932
 H  -0.70817093   0.53381636  -0.81219525
Br   0.64886751   1.37693255   1.76637047
Br   4.12125110   2.85836505  -0.89320074
Al   4.33244559   0.62877215  -1.60854723
Br   2.13575010   1.51493706  -2.65655016
Br   0.87147934  -0.07435640  -3.98975193
Br   2.32186334   2.54127860   3.01564739
Br   3.81083109  -1.01393144  -0.13760165
Br   5.83705430   0.25361438  -3.26305271
 20
 Energy -18491.18634301 Gradient 0.00007182
 C  -1.71535650  -1.84490137   1.42229802
 C  -3.19963726   0.07357016   1.45974613
 C  -2.84938538  -1.19888003   1.92311968
 C  -2.41879994   0.70064188   0.48864232
 C  -0.93041156  -1.22192081   0.45075823
 C  -1.28220442   0.05310973  -0.02141055
 H  -1.44254742  -2.83660280   1.79165325
 H  -4.08434193   0.57634013   1.85846338
 H  -3.46323038  -1.68860520   2.68377917
 H  -2.69052807   1.69295622   0.12020516
 H  -0.04356265  -1.72136280   0.05279124
 H  -0.69793138   0.51827861  -0.81933269
Br   0.65872806   1.37247688   1.75544777
Br   4.10824198   2.86408142  -0.89101158
Al   4.32638551   0.63336076  -1.60125791
Br   2.13114706   1.51464947  -2.65719323
Br   0.86634846  -0.07982923  -3.98414491
Br   2.34142659   2.52870530   2.99912643
Br   3.79905076  -1.01175108  -0.13521916
Br   5.84389323   0.26296657  -3.24503073
 20
 Energy -18491.18629327 Gradient 0.00008509
 C  -1.72371214  -1.84230846   1.42432039
 C  -3.19433743   0.08684192   1.45306760
 C  -2.85346128  -1.18614023   1.92180474
 C  -2.40841972   0.70435251   0.47988108
 C  -0.93380197  -1.22896033   0.45077703
 C  -1.27618048   0.04659832  -0.02681736
 H  -1.45825844  -2.83443111   1.79791010
 H  -4.07568515   0.59755178   1.84913796
 H  -3.47124117  -1.66839328   2.68404605
 H  -2.67288589   1.69703325   0.10714167
 H  -0.05027726  -1.73628484   0.05538096
 H  -0.68828152   0.50412152  -0.82648979
Br   0.66891319   1.36796124   1.74423013
Br   4.09596651   2.86941471  -0.88870208
Al   4.32073958   0.63763804  -1.59424706
Br   2.12673654   1.51467648  -2.65749576
Br   0.85905113  -0.08473983  -3.97622941
Br   2.36004624   2.51803884   2.98213718
Br   3.78653403  -1.01134777  -0.13514451
Br   5.85255403   0.27274266  -3.22589758
 20
 Energy -18491.18622866 Gradient 0.00009949
 C  -1.73021961  -1.84017174   1.42574554
 C  -3.19020905   0.09714568   1.44502572
 C  -2.85699034  -1.17581062   1.91918829
 C  -2.39961009   0.70645260   0.47040573
 C  -0.93572915  -1.23508033   0.45081566
 C  -1.27043586   0.04042984  -0.03226989
 H  -1.47077326  -2.83226372   1.80358808
 H  -4.06922529   0.61426243   1.83791891
 H  -3.47842269  -1.65165987   2.68249360
 H  -2.65817295   1.69903598   0.09331396
 H  -0.05453185  -1.74878963   0.05852407
 H  -0.67919348   0.49130082  -0.83321795
Br   0.67908802   1.36376162   1.73318637
Br   4.08487623   2.87444927  -0.88714870
Al   4.31553753   0.64155495  -1.58754205
Br   2.12265965   1.51478774  -2.65752640
Br   0.84993920  -0.08912156  -3.96639920
Br   2.37788381   2.50903169   2.96502680
Br   3.77333423  -1.01199719  -0.13661600
Br   5.86269682   0.28242550  -3.20593638
 20
 Energy -18491.18615616 Gradient 0.00011630
 C  -1.73552995  -1.83870174   1.42661184
 C  -3.18733878   0.10487982   1.43558551
 C  -2.86055813  -1.16771696   1.91514883
 C  -2.39207433   0.70718831   0.46040511
 C  -0.93645908  -1.24064788   0.45113067
 C  -1.26473498   0.03444567  -0.03742608
 H  -1.48114808  -2.83050112   1.80868853
 H  -4.06503341   0.62717008   1.82461701
 H  -3.48565628  -1.63811004   2.67883493
 H  -2.64568252   1.69940979   0.07897519
 H  -0.05669018  -1.75955818   0.06248086
 H  -0.67021503   0.47952369  -0.83918133
Br   0.68906534   1.35993085   1.72264493
Br   4.07486738   2.87913717  -0.88613679
Al   4.31107409   0.64500531  -1.58123528
Br   2.11891565   1.51500224  -2.65736575
Br   0.83902791  -0.09305397  -3.95467839
Br   2.39514793   2.50157933   2.94781174
Br   3.75987633  -1.01357608  -0.13959987
Br   5.87404011   0.29207500  -3.18571059
 20
 Energy -18491.18606954 Gradient 0.00013444
 C  -1.74037048  -1.83807048   1.42671504
 C  -3.18571135   0.11032843   1.42515743
 C  -2.86455569  -1.16174657   1.90983223
 C  -2.38568273   0.70673332   0.45020637
 C  -0.93660717  -1.24594279   0.45149057
 C  -1.25929055   0.02855875  -0.04228252
 H  -1.49040500  -2.82943733   1.81278349
 H  -4.06275816   0.63678659   1.80996167
 H  -3.49343126  -1.62755824   2.67323987
 H  -2.63499144   1.69844410   0.06467163
 H  -0.05751867  -1.76903550   0.06694659
 H  -0.66134011   0.46865138  -0.84419766
Br   0.69876536   1.35659179   1.71278142
Br   4.06563067   2.88339872  -0.88538350
Al   4.30716025   0.64828566  -1.57551355
Br   2.11519692   1.51532269  -2.65708705
Br   0.82671323  -0.09650367  -3.94154059
Br   2.41184960   2.49549051   2.93067560
Br   3.74687482  -1.01613476  -0.14413649
Br   5.88651652   0.30174595  -3.16529142
 20
 Energy -18491.18596981 Gradient 0.00015487
 C  -1.74486397  -1.83815181   1.42589323
 C  -3.18541470   0.11380373   1.41416423
 C  -2.86903326  -1.15774942   1.90335374
 C  -2.38068043   0.70556739   0.44027891
 C  -0.93644648  -1.25066441   0.45174425
 C  -1.25438253   0.02322599  -0.04662458
 H  -1.49868010  -2.82910795   1.81546247
 H  -4.06254268   0.64342366   1.79450100
 H  -3.50165910  -1.61995901   2.66584411
 H  -2.62639590   1.69676061   0.05104953
 H  -0.05748607  -1.77699927   0.07134631
 H  -0.65309883   0.45915065  -0.84831121
Br   0.70815555   1.35355200   1.70356530
Br   4.05719649   2.88732811  -0.88506791
Al   4.30353167   0.65120679  -1.57047814
Br   2.11161318   1.51565363  -2.65654320
Br   0.81346249  -0.09949939  -3.92757603
Br   2.42792898   2.49057231   2.91376675
Br   3.73424090  -1.01943283  -0.14995749
Br   5.89997030   0.31137948  -3.14455022
 20
 Energy -18491.18585534 Gradient 0.00017528
 C  -1.74920715  -1.83895989   1.42435388
 C  -3.18621206   0.11552521   1.40250169
 C  -2.87411745  -1.15554886   1.89571585
 C  -2.37647142   0.70371772   0.43058546
 C  -0.93589174  -1.25509389   0.45209787
 C  -1.24962113   0.01820859  -0.05042030
 H  -1.50641266  -2.82950399   1.81708084
 H  -4.06392199   0.64747960   1.77812344
 H  -3.51072387  -1.61500931   2.65656099
 H  -2.61886095   1.69442618   0.03811791
 H  -0.05644301  -1.78384444   0.07621954
 H  -0.64478854   0.45087461  -0.85115807
Br   0.71725331   1.35098388   1.69493254
Br   4.04961437   2.89094058  -0.88518077
Al   4.30023363   0.65385370  -1.56595254
Br   2.10821067   1.51601958  -2.65590421
Br   0.79951852  -0.10201424  -3.91286131
Br   2.44343064   2.48669148   2.89722112
Br   3.72160420  -1.02334836  -0.15693731
Br   5.91418654   0.32073260  -3.12356771
 20
 Energy -18491.18572699 Gradient 0.00019473
 C  -1.75376890  -1.84061572   1.42231439
 C  -3.18784066   0.11593135   1.39030334
 C  -2.87984535  -1.15468787   1.88728642
 C  -2.37288852   0.70108561   0.42093446
 C  -0.93528983  -1.25977132   0.45261016
 C  -1.24496679   0.01296312  -0.05377954
 H  -1.51422288  -2.83080205   1.81795565
 H  -4.06657403   0.64982127   1.76086731
 H  -3.52061668  -1.61183361   2.64603700
 H  -2.61219856   1.69134449   0.02535326
 H  -0.05504358  -1.79053291   0.08147007
 H  -0.63643360   0.44277969  -0.85323130
Br   0.72612578   1.34898623   1.68666016
Br   4.04281680   2.89439164  -0.88573930
Al   4.29747951   0.65615685  -1.56159249
Br   2.10498170   1.51645008  -2.65513717
Br   0.78505041  -0.10409775  -3.89752430
Br   2.45841388   2.48373954   2.88103236
Br   3.70911424  -1.02795009  -0.16480236
Br   5.92877553   0.32984085  -3.10246457
 20
 Energy -18491.18558005 Gradient 0.00021872
 C  -1.75880434  -1.84298848   1.41966528
 C  -3.19048856   0.11512964   1.37780897
 C  -2.88641168  -1.15517217   1.87806226
 C  -2.37012362   0.69798071   0.41162459
 C  -0.93498152  -1.26446249   0.45310325
 C  -1.24083503   0.00782898  -0.05669460
 H  -1.52238461  -2.83290368   1.81785328
 H  -4.07043644   0.65047543   1.74327303
 H  -3.53148967  -1.61056582   2.63420021
 H  -2.60645297   1.68784334   0.01334021
 H  -0.05361346  -1.79676532   0.08683928
 H  -0.62840702   0.43532141  -0.85438274
Br   0.73499749   1.34736619   1.67855093
Br   4.03635855   2.89762585  -0.88643759
Al   4.29503003   0.65827071  -1.55751501
Br   2.10177796   1.51684216  -2.65414378
Br   0.77008028  -0.10586006  -3.88161793
Br   2.47315410   2.48145309   2.86501267
Br   3.69721389  -1.03291174  -0.17335847
Br   5.94370294   0.33886658  -3.08140920
 20
 Energy -18491.18541284 Gradient 0.00024086
 C  -1.76421843  -1.84603425   1.41658563
 C  -3.19400651   0.11327897   1.36504906
 C  -2.89370275  -1.15677107   1.86824922
 C  -2.36805457   0.69434839   0.40256113
 C  -0.93490126  -1.26928747   0.45367533
 C  -1.23705340   0.00261676  -0.05920129
 H  -1.53077360  -2.83573831   1.81704794
 H  -4.07551770   0.64971241   1.72520236
 H  -3.54327593  -1.61086246   2.62134062
 H  -2.60154306   1.68392344   0.00180897
 H  -0.05225901  -1.80282507   0.09233971
 H  -0.62074826   0.42815101  -0.85492282
Br   0.74378709   1.34630369   1.67058941
Br   4.03029751   2.90069482  -0.88721142
Al   4.29307821   0.66020535  -1.55384270
Br   2.09850791   1.51721145  -2.65294383
Br   0.75484755  -0.10731971  -3.86533287
Br   2.48763389   2.47969358   2.84930846
Br   3.68573281  -1.03821168  -0.18259887
Br   5.95885559   0.34768335  -3.06040773
 20
 Energy -18491.18523084 Gradient 0.00026440
 C  -1.77007191  -1.84975814   1.41301915
 C  -3.19824018   0.11048645   1.35207630
 C  -2.90162851  -1.15944840   1.85782074
 C  -2.36654941   0.69030376   0.39379066
 C  -0.93508295  -1.27426530   0.45428205
 C  -1.23362900  -0.00260604  -0.06127233
 H  -1.53961712  -2.83938715   1.81544206
 H  -4.08143044   0.64769482   1.70685455
 H  -3.55575005  -1.61260861   2.60750985
 H  -2.59725150   1.67962868  -0.00913487
 H  -0.05090375  -1.80870196   0.09804556
 H  -0.61318569   0.42139536  -0.85456262
Br   0.75254991   1.34579114   1.66264909
Br   4.02490855   2.90361509  -0.88830876
Al   4.29113913   0.66207546  -1.55021128
Br   2.09528853   1.51762848  -2.65176480
Br   0.73937490  -0.10857734  -3.84868136
Br   2.50182492   2.47839797   2.83396805
Br   3.67463854  -1.04387354  -0.19233617
Br   5.97393586   0.35630921  -3.03921396
 20
 Energy -18491.18502925 Gradient 0.00028846
 C  -1.77640017  -1.85407758   1.40914037
 C  -3.20322877   0.10687298   1.33890823
 C  -2.91027775  -1.16301691   1.84691925
 C  -2.36561488   0.68579706   0.38525688
 C  -0.93557558  -1.27946826   0.45500498
 C  -1.23056884  -0.00801453  -0.06298782
 H  -1.54883451  -2.84364034   1.81332640
 H  -4.08832562   0.64462922   1.68815825
 H  -3.56916946  -1.61559585   2.59279919
 H  -2.59356049   1.67498696  -0.01963932
 H  -0.04974420  -1.81459027   0.10392363
 H  -0.60599258   0.41470988  -0.85369043
Br   0.76140887   1.34578267   1.65457298
Br   4.01986133   2.90628756  -0.88939580
Al   4.28929222   0.66371755  -1.54676165
Br   2.09217243   1.51804485  -2.65065397
Br   0.72369143  -0.10959288  -3.83169604
Br   2.51580467   2.47752133   2.81893984
Br   3.66398796  -1.04979225  -0.20236794
Br   5.98895277   0.36487743  -3.01806658
 20
 Energy -18491.18480787 Gradient 0.00031334
 C  -1.78319143  -1.85891107   1.40506168
 C  -3.20884847   0.10254572   1.32541622
 C  -2.91956503  -1.16736445   1.83553708
 C  -2.36508524   0.68091445   0.37686445
 C  -0.93631737  -1.28486719   0.45594373
 C  -1.22771610  -0.01352076  -0.06426905
 H  -1.55864788  -2.84854460   1.81082944
 H  -4.09595341   0.64063000   1.66894864
 H  -3.58332221  -1.61958062   2.57729750
 H  -2.59026811   1.66996305  -0.02988634
 H  -0.04869049  -1.82048638   0.11021971
 H  -0.59887178   0.40816934  -0.85210110
Br   0.77031863   1.34623048   1.64633246
Br   4.01503181   2.90870935  -0.89034570
Al   4.28775109   0.66521876  -1.54337888
Br   2.08920471   1.51847520  -2.64977079
Br   0.70776881  -0.11042944  -3.81433227
Br   2.52956517   2.47697455   2.80422511
Br   3.65385126  -1.05590737  -0.21266422
Br   6.00382086   0.37340492  -2.99703264
 20
 Energy -18491.18456837 Gradient 0.00033846
 C  -1.79043240  -1.86424234   1.40071407
 C  -3.21498308   0.09769263   1.31179524
 C  -2.92946423  -1.17235314   1.82372765
 C  -2.36486761   0.67574208   0.36873621
 C  -0.93728254  -1.29049468   0.45707511
 C  -1.22504161  -0.01918741  -0.06513876
 H  -1.56885221  -2.85394390   1.80790902
 H  -4.10427020   0.63598556   1.64941806
 H  -3.59833009  -1.62444965   2.56098171
 H  -2.58720007   1.66478902  -0.03964774
 H  -0.04772800  -1.82647273   0.11685186
 H  -0.59174295   0.40164561  -0.84984140
Br   0.77935994   1.34710582   1.63777026
Br   4.01044361   2.91091283  -0.89112403
Al   4.28619069   0.66654874  -1.54014608
Br   2.08653055   1.51890301  -2.64927677
Br   0.69158119  -0.11113738  -3.79653312
Br   2.54306281   2.47668672   2.78983844
Br   3.64424073  -1.06218913  -0.22304495
Br   6.01840764   0.38194835  -2.97609290
 20
 Energy -18491.18430682 Gradient 0.00036545
 C  -1.79803360  -1.87000421   1.39618452
 C  -3.22154653   0.09224212   1.29795157
 C  -2.93980281  -1.17800082   1.81153096
 C  -2.36489102   0.67032465   0.36085393
 C  -0.93847314  -1.29624683   0.45841525
 C  -1.22252151  -0.02487314  -0.06556183
 H  -1.57956824  -2.85991945   1.80459425
 H  -4.11303501   0.63057096   1.62958494
 H  -3.61380805  -1.63016979   2.54402770
 H  -2.58434551   1.65938565  -0.04901148
 H  -0.04689552  -1.83242257   0.12387131
 H  -0.58458559   0.39535404  -0.84678299
Br   0.78862346   1.34835752   1.62871312
Br   4.00598688   2.91278526  -0.89146617
Al   4.28488224   0.66778398  -1.53677432
Br   2.08434516   1.51922190  -2.64944705
Br   0.67505316  -0.11171243  -3.77822550
Br   2.55624202   2.47664390   2.77583045
Br   3.63498931  -1.06848968  -0.23338635
Br   6.03266906   0.39057197  -2.95542393
 20
 Energy -18491.18402828 Gradient 0.00039495
 C  -1.80590598  -1.87612634   1.39151382
 C  -3.22837728   0.08647121   1.28401225
 C  -2.95052113  -1.18405666   1.79904023
 C  -2.36503217   0.66465911   0.35314438
 C  -0.93971956  -1.30222712   0.45994992
 C  -1.21999169  -0.03073295  -0.06563439
 H  -1.59052833  -2.86623685   1.80107136
 H  -4.12219860   0.62476922   1.60942167
 H  -3.62988444  -1.63645547   2.52646418
 H  -2.58147749   1.65386072  -0.05806937
 H  -0.04607049  -1.83853655   0.13115992
 H  -0.57735029   0.38915762  -0.84315654
Br   0.79804304   1.34988714   1.61915917
Br   4.00166878   2.91430356  -0.89127086
Al   4.28399586   0.66886079  -1.53305734
Br   2.08276692   1.51952777  -2.65061028
Br   0.65816022  -0.11214064  -3.75925800
Br   2.56907674   2.47683285   2.76213294
Br   3.62612356  -1.07491102  -0.24355018
Br   6.04638736   0.39936443  -2.93509694
 20
 Energy -18491.18372418 Gradient 0.00042731
 C  -1.81403086  -1.88254100   1.38663899
 C  -3.23524333   0.08049826   1.27010251
 C  -2.96138186  -1.19042122   1.78637212
 C  -2.36518621   0.65894702   0.34568142
 C  -0.94121543  -1.30836812   0.46147798
 C  -1.21761020  -0.03665211  -0.06550069
 H  -1.60191966  -2.87300359   1.79710758
 H  -4.13123940   0.61879287   1.58947896
 H  -3.64604033  -1.64309038   2.50862448
 H  -2.57858660   1.64830320  -0.06669989
 H  -0.04545220  -1.84475918   0.13860412
 H  -0.57023119   0.38279249  -0.83927662
Br   0.80762082   1.35165922   1.60910875
Br   3.99756270   2.91539820  -0.89031583
Al   4.28304958   0.66981892  -1.52914059
Br   2.08200468   1.51984440  -2.65304225
Br   0.64084660  -0.11241555  -3.73953621
Br   2.58152168   2.47720057   2.74872660
Br   3.61772724  -1.08147517  -0.25341892
Br   6.05941750   0.40835793  -2.91519201
 20
 Energy -18491.18339913 Gradient 0.00046312
 C  -1.82218291  -1.88909774   1.38173304
 C  -3.24220539   0.07431257   1.25620927
 C  -2.97235945  -1.19704105   1.77353341
 C  -2.36529311   0.65320312   0.33855458
 C  -0.94265528  -1.31449443   0.46327233
 C  -1.21511811  -0.04249652  -0.06493791
 H  -1.61329345  -2.87988187   1.79304641
 H  -4.14053172   0.61246285   1.56925824
 H  -3.66247000  -1.65017782   2.49031446
 H  -2.57553242   1.64283722  -0.07485508
 H  -0.04488783  -1.85094940   0.14614490
 H  -0.56295781   0.37667871  -0.83484137
Br   0.81722873   1.35366410   1.59852560
Br   3.99365921   2.91593419  -0.88824814
Al   4.28216679   0.67058883  -1.52505698
Br   2.08217224   1.52013614  -2.65718583
Br   0.62305070  -0.11253449  -3.71907540
Br   2.59354948   2.47761208   2.73569015
Br   3.60980553  -1.08796070  -0.26288575
Br   6.07169550   0.41757895  -2.89585567
 20
 Energy -18491.18304238 Gradient 0.00050541
 C  -1.83035086  -1.89578521   1.37681630
 C  -3.24900304   0.06809585   1.24241528
 C  -2.98333056  -1.20382399   1.76056655
 C  -2.36513786   0.64755556   0.33184137
 C  -0.94391436  -1.32057943   0.46541170
 C  -1.21233374  -0.04818304  -0.06380696
 H  -1.62484912  -2.88703687   1.78874758
 H  -4.14955198   0.60611679   1.54921597
 H  -3.67893190  -1.65748919   2.47166262
 H  -2.57217955   1.63748694  -0.08243985
 H  -0.04393461  -1.85695561   0.15441787
 H  -0.55533821   0.37074130  -0.82967271
Br   0.82678578   1.35581853   1.58744822
Br   3.98991491   2.91594035  -0.88488709
Al   4.28127110   0.67129884  -1.52071670
Br   2.08340591   1.52029962  -2.66335237
Br   0.60479343  -0.11250685  -3.69791451
Br   2.60510195   2.47804994   2.72296549
Br   3.60246398  -1.09433994  -0.27175428
Br   6.08301059   0.42705484  -2.87721015
 20
 Energy -18491.18265695 Gradient 0.00055413
 C  -1.83827141  -1.90242614   1.37187295
 C  -3.25551266   0.06195422   1.22886136
 C  -2.99403600  -1.21060404   1.74760097
 C  -2.36466433   0.64215330   0.32559521
 C  -0.94498426  -1.32649485   0.46771651
 C  -1.20931156  -0.05362086  -0.06227758
 H  -1.63616973  -2.89417139   1.78430546
 H  -4.15833810   0.59976568   1.52932557
 H  -3.69517448  -1.66493578   2.45284610
 H  -2.56833105   1.63254836  -0.08930985
 H  -0.04294951  -1.86280264   0.16263563
 H  -0.54734380   0.36531348  -0.82385874
Br   0.83619722   1.35796338   1.57602179
Br   3.98624866   2.91540415  -0.88011862
Al   4.28055429   0.67201928  -1.51583483
Br   2.08582433   1.52021824  -2.67176266
Br   0.58612758  -0.11231077  -3.67609463
Br   2.61606919   2.47852598   2.71052023
Br   3.59570562  -1.10051307  -0.27987333
Br   6.09330258   0.43677900  -2.85945602
 20
 Energy -18491.18222389 Gradient 0.00060766
 C  -1.84591988  -1.90895019   1.36686042
 C  -3.26153315   0.05610305   1.21565797
 C  -3.00439498  -1.21727821   1.73460878
 C  -2.36369934   0.63714735   0.31990675
 C  -0.94569103  -1.33212836   0.47024301
 C  -1.20590340  -0.05869469  -0.06029143
 H  -1.64732828  -2.90132907   1.77948526
 H  -4.16645290   0.59375848   1.51001175
 H  -3.71107576  -1.67238074   2.43377647
 H  -2.56398739   1.62804332  -0.09542192
 H  -0.04153024  -1.86830547   0.17122767
 H  -0.53914780   0.36010113  -0.81769625
Br   0.84530582   1.36003744   1.56437738
Br   3.98274594   2.91433863  -0.87380948
Al   4.28003698   0.67285795  -1.51048553
Br   2.08934432   1.51975510  -2.68251403
Br   0.56714265  -0.11188228  -3.65371512
Br   2.62638127   2.47898590   2.69834741
Br   3.58962897  -1.10640824  -0.28718692
Br   6.10247011   0.44669706  -2.84272589
 20
 Energy -18491.18176351 Gradient 0.00066632
 C  -1.85322014  -1.91528311   1.36186028
 C  -3.26695810   0.05056859   1.20274591
 C  -3.01426898  -1.22369964   1.72171015
 C  -2.36213400   0.63257456   0.31473115
 C  -0.94608558  -1.33750484   0.47294228
 C  -1.20196180  -0.06332191  -0.05781077
 H  -1.65821443  -2.90833832   1.77456822
 H  -4.17399882   0.58804212   1.49088103
 H  -3.72653262  -1.67962371   2.41469705
 H  -2.55886258   1.62411755  -0.10080507
 H  -0.03992564  -1.87355883   0.17982318
 H  -0.53036099   0.35566519  -0.81081980
Br   0.85402018   1.36198125   1.55259633
Br   3.97947576   2.91284535  -0.86607123
Al   4.27951274   0.67387581  -1.50473426
Br   2.09388370   1.51882967  -2.69550413
Br   0.54798839  -0.11115337  -3.63092036
Br   2.63603583   2.47940518   2.68644765
Br   3.58428628  -1.11202815  -0.29362213
Br   6.11040178   0.45672191  -2.82701287
 20
 Energy -18491.18126115 Gradient 0.00072864
 C  -1.85983282  -1.92122294   1.35703873
 C  -3.27191695   0.04531991   1.19008665
 C  -3.02345588  -1.22982233   1.70900809
 C  -2.36018676   0.62838895   0.30987506
 C  -0.94588321  -1.34243517   0.47580321
 C  -1.19761104  -0.06746916  -0.05503227
 H  -1.66827863  -2.91494693   1.76977065
 H  -4.18101486   0.58253119   1.47211817
 H  -3.74108573  -1.68661763   2.39581171
 H  -2.55348229   1.62054168  -0.10580416
 H  -0.03769502  -1.87828163   0.18860288
 H  -0.52139963   0.35139354  -0.80391603
Br   0.86231086   1.36375417   1.54075942
Br   3.97649353   2.91113556  -0.85700586
Al   4.27896130   0.67500954  -1.49856794
Br   2.09924176   1.51733882  -2.71045177
Br   0.52878459  -0.11007958  -3.60789033
Br   2.64502909   2.47974920   2.67476856
Br   3.57957435  -1.11738834  -0.29922914
Br   6.11720663   0.46675804  -2.81226984
 20
 Energy -18491.18070315 Gradient 0.00079192
 C  -1.86572383  -1.92676810   1.35230213
 C  -3.27618084   0.04042517   1.17776530
 C  -3.03189146  -1.23562487   1.69649180
 C  -2.35775190   0.62461638   0.30535963
 C  -0.94515419  -1.34688165   0.47882392
 C  -1.19285337  -0.07116048  -0.05204064
 H  -1.67757210  -2.92118200   1.76494994
 H  -4.18735881   0.57730226   1.45370536
 H  -3.75487023  -1.69341698   2.37705231
 H  -2.54761481   1.61741213  -0.11037030
 H  -0.03495770  -1.88243819   0.19748273
 H  -0.51210116   0.34792066  -0.79665215
Br   0.87012165   1.36535033   1.52891781
Br   3.97375040   2.90918786  -0.84673349
Al   4.27849103   0.67637579  -1.49198752
Br   2.10517184   1.51523686  -2.72706637
Br   0.50966123  -0.10862488  -3.58472802
Br   2.65340618   2.48000546   2.66323304
Br   3.57549241  -1.12243980  -0.30408600
Br   6.12296728   0.47673635  -2.79844797
 20
 Energy -18491.1800948 Gradient 0.00085535
 C  -1.87099242  -1.93193481   1.34760038
 C  -3.27976639   0.03595484   1.16565640
 C  -3.03960088  -1.24102367   1.68405844
 C  -2.35472292   0.62130889   0.30109940
 C  -0.94385445  -1.35090828   0.48192641
 C  -1.18758276  -0.07440747  -0.04883643
 H  -1.68622989  -2.92703733   1.76011817
 H  -4.19287015   0.57254466   1.43567761
 H  -3.76775412  -1.69973761   2.35840270
 H  -2.54118730   1.61479204  -0.11455215
 H  -0.03167280  -1.88614833   0.20643966
 H  -0.50238260   0.34481433  -0.78921302
Br   0.87745377   1.36674382   1.51709078
Br   3.97125648   2.90704552  -0.83546066
Al   4.27790581   0.67793796  -1.48501312
Br   2.11151047   1.51245604  -2.74496017
Br   0.49072594  -0.10670461  -3.56146196
Br   2.66124526   2.48016894   2.65174716
Br   3.57200782  -1.12722924  -0.30824511
Br   6.12772757   0.48666958  -2.78549585
 20
 Energy -18491.17943583 Gradient 0.00091676
 C  -1.87563887  -1.93673417   1.34285424
 C  -3.28261034   0.03195647   1.15371739
 C  -3.04659301  -1.24600137   1.67166805
 C  -2.35103884   0.61846213   0.29706916
 C  -0.94200788  -1.35458612   0.48505976
 C  -1.18174822  -0.07724551  -0.04548010
 H  -1.69425956  -2.93254399   1.75515572
 H  -4.19760275   0.56825825   1.41785923
 H  -3.77992699  -1.70570478   2.33974658
 H  -2.53401435   1.61265541  -0.11842019
 H  -0.02789690  -1.88949515   0.21537293
 H  -0.49217467   0.34223022  -0.78158562
Br   0.88432915   1.36792208   1.50527192
Br   3.96894268   2.90479780  -0.82332850
Al   4.27721780   0.67969680  -1.47777255
Br   2.11810528   1.50895545  -2.76372337
Br   0.47201450  -0.10427843  -3.53817245
Br   2.66861890   2.48024204   2.64019558
Br   3.56905674  -1.13182367  -0.31182029
Br   6.13161755   0.49655602  -2.77326998
 20
 Energy -18491.178725 Gradient 0.00097556
 C  -1.87964990  -1.94115908   1.33804956
 C  -3.28470361   0.02839727   1.14185234
 C  -3.05284582  -1.25056036   1.65924614
 C  -2.34667929   0.61606917   0.29314646
 C  -0.93958473  -1.35787613   0.48819606
 C  -1.17532966  -0.07967924  -0.04201812
 H  -1.70174482  -2.93774260   1.75002036
 H  -4.20150764   0.56444798   1.40016232
 H  -3.79125764  -1.71118768   2.32102736
 H  -2.52617189   1.61100121  -0.12211724
 H  -0.02359962  -1.89247542   0.22428242
 H  -0.48147035   0.33986305  -0.77394843
Br   0.89078264   1.36888425   1.49342709
Br   3.96674528   2.90246358  -0.81048944
Al   4.27642869   0.68163569  -1.47031494
Br   2.12479887   1.50472779  -2.78299538
Br   0.45355160  -0.10131830  -3.51487974
Br   2.67560056   2.48022460   2.62845021
Br   3.56658215  -1.13623946  -0.31488182
Br   6.13476356   0.50638185  -2.76164444
 20
 Energy -18491.17797019 Gradient 0.00103268
 C  -1.88301644  -1.94520894   1.33312675
 C  -3.28606058   0.02531575   1.12994894
 C  -3.05838167  -1.25467429   1.64670734
 C  -2.34159428   0.61411291   0.28930649
 C  -0.93653744  -1.36085396   0.49129089
 C  -1.16827701  -0.08174912  -0.03849366
 H  -1.70856505  -2.94251178   1.74479997
 H  -4.20460891   0.56113781   1.38242287
 H  -3.80188461  -1.71626260   2.30213925
 H  -2.51745787   1.60982592  -0.12562804
 H  -0.01869545  -1.89511758   0.23322184
 H  -0.47015988   0.33806410  -0.76612725
Br   0.89685425   1.36963780   1.48151356
Br   3.96466745   2.90004604  -0.79707480
Al   4.27539291   0.68370783  -1.46281019
Br   2.13148911   1.49980134  -2.80242637
Br   0.43535393  -0.09781792  -3.49158123
Br   2.68225577   2.48009909   2.61636153
Br   3.56448035  -1.14050056  -0.31747001
Br   6.13727301   0.51616468  -2.75049426
 20
 Energy -18491.17716952 Gradient 0.00108669
 C  -1.88574345  -1.94883970   1.32808268
 C  -3.28661099   0.02276046   1.11791513
 C  -3.06321734  -1.25829934   1.63393273
 C  -2.33567639   0.61263424   0.28547359
 C  -0.93282400  -1.36347776   0.49439711
 C  -1.16048281  -0.08345398  -0.03490670
 H  -1.71492282  -2.94695978   1.73933331
 H  -4.20686133   0.55840910   1.36451826
 H  -3.81180449  -1.72076946   2.28287029
 H  -2.50786094   1.60911587  -0.12917311
 H  -0.01320750  -1.89749389   0.24214366
 H  -0.45839341   0.33656777  -0.75844339
Br   0.90256039   1.37009097   1.46937395
Br   3.96261921   2.89751326  -0.78317058
Al   4.27407417   0.68579373  -1.45537430
Br   2.13807518   1.49425185  -2.82170493
Br   0.41743253  -0.09379617  -3.46827124
Br   2.68863862   2.47991635   2.60390056
Br   3.56270989  -1.14462067  -0.31963096
Br   6.13926663   0.52594435  -2.73972860
 20
 Energy -18491.17631837 Gradient 0.00114040
 C  -1.88778616  -1.95216417   1.32280622
 C  -3.28632647   0.02063308   1.10569263
 C  -3.06730327  -1.26157002   1.62083952
 C  -2.32895214   0.61166119   0.28161102
 C  -0.92841047  -1.36569294   0.49751687
 C  -1.15194655  -0.08469960  -0.03125380
 H  -1.72059739  -2.95107892   1.73358280
 H  -4.20823114   0.55609310   1.34638110
 H  -3.82106255  -1.72498989   2.26313506
 H  -2.49735374   1.60897923  -0.13255688
 H  -0.00703343  -1.89940271   0.25112748
 H  -0.44564361   0.33485907  -0.75083406
Br   0.90784808   1.37029197   1.45700846
Br   3.96053056   2.89486230  -0.76883901
Al   4.27235400   0.68790117  -1.44812313
Br   2.14448651   1.48812618  -2.84050462
Br   0.39977824  -0.08928020  -3.44494841
Br   2.69488220   2.47965375   2.59087145
Br   3.56125413  -1.14861107  -0.32144521
Br   6.14084024   0.53572101  -2.72925597
 20
 Energy -18491.17542504 Gradient 0.00119707
 C  -1.88907734  -1.95513547   1.31723358
 C  -3.28528392   0.01887075   1.09324287
 C  -3.07059966  -1.26448651   1.60740050
 C  -2.32145149   0.61108216   0.27771278
 C  -0.92324521  -1.36756341   0.50049140
 C  -1.14266483  -0.08555605  -0.02755527
 H  -1.72559821  -2.95490074   1.72742656
 H  -4.20884275   0.55413365   1.32798148
 H  -3.82943962  -1.72884612   2.24296148
 H  -2.48601809   1.60925634  -0.13594858
 H  -0.00009216  -1.90090348   0.25998765
 H  -0.43223617   0.33393108  -0.74293375
Br   0.91273691   1.37031442   1.44447557
Br   3.95830214   2.89206070  -0.75415653
Al   4.27035949   0.69001502  -1.44105343
Br   2.15067325   1.48149327  -2.85855934
Br   0.38237656  -0.08432384  -3.42161194
Br   2.70106366   2.47926416   2.57703725
Br   3.56006960  -1.15240993  -0.32294310
Br   6.14205555   0.54545895  -2.71900983
 20
 Energy -18491.17449146 Gradient 0.00125648
 C  -1.88961116  -1.95769327   1.31142659
 C  -3.28337782   0.01761342   1.08051199
 C  -3.07311922  -1.26695523   1.59356854
 C  -2.31306342   0.61100340   0.27374928
 C  -0.91728388  -1.36903682   0.50343089
 C  -1.13257103  -0.08600474  -0.02388001
 H  -1.72989835  -2.95830532   1.72103723
 H  -4.20853716   0.55268718   1.30925632
 H  -3.83716113  -1.73231365   2.22216737
 H  -2.47367042   1.61007279  -0.13930569
 H   0.00764616  -1.90199969   0.26898213
 H  -0.41816932   0.33351560  -0.73512001
Br   0.91722373   1.37006386   1.43168970
Br   3.95597083   2.88899039  -0.73904561
Al   4.26785166   0.69210298  -1.43453066
Br   2.15662131   1.47456976  -2.87563813
Br   0.36520848  -0.07908182  -3.39831188
Br   2.70719186   2.47878855   2.56233498
Br   3.55912315  -1.15595195  -0.32415841
Br   6.14296692   0.55513995  -2.70893526
 20
 Energy -18491.17351248 Gradient 0.00132655
 C  -1.88931684  -1.95981362   1.30534340
 C  -3.28061289   0.01681443   1.06746707
 C  -3.07482008  -1.26902713   1.57922363
 C  -2.30372377   0.61149430   0.26980603
 C  -0.91046411  -1.37001409   0.50637300
 C  -1.12161588  -0.08595545  -0.02008847
 H  -1.73342596  -2.96129555   1.71424454
 H  -4.20739375   0.55164474   1.29006578
 H  -3.84405442  -1.73542227   2.20063579
 H  -2.46029504   1.61146905  -0.14257465
 H   0.01618952  -1.90256634   0.27795365
 H  -0.40341761   0.33328475  -0.72742135
Br   0.92123985   1.36951700   1.41863678
Br   3.95360156   2.88557330  -0.72340558
Al   4.26451436   0.69413481  -1.42900531
Br   2.16221209   1.46747352  -2.89151996
Br   0.34833840  -0.07364027  -3.37511301
Br   2.71332311   2.47823415   2.54664880
Br   3.55840927  -1.15917195  -0.32512537
Br   6.14364368   0.56474728  -2.69897423
 20
 Energy -18491.17247181 Gradient 0.00140669
 C  -1.88819204  -1.96152905   1.29892557
 C  -3.27693812   0.01653985   1.05414667
 C  -3.07567902  -1.27066129   1.56441890
 C  -2.29349307   0.61255588   0.26588850
 C  -0.90269306  -1.37048649   0.50936075
 C  -1.10972268  -0.08528244  -0.01613410
 H  -1.73626994  -2.96397584   1.70697691
 H  -4.20534244   0.55109659   1.27054365
 H  -3.85025908  -1.73821595   2.17832399
 H  -2.44597397   1.61346496  -0.14577625
 H   0.02576593  -1.90254780   0.28712435
 H  -0.38787138   0.33354594  -0.71980692
Br   0.92471299   1.36864708   1.40534422
Br   3.95119884   2.88183784  -0.70721992
Al   4.26022462   0.69600050  -1.42483132
Br   2.16750557   1.46035089  -2.90602263
Br   0.33168614  -0.06818517  -3.35212543
Br   2.71947251   2.47759502   2.52991681
Br   3.55798557  -1.16196186  -0.32587615
Br   6.14411372   0.57421835  -2.68905039
 20
 Energy -18491.17138754 Gradient 0.00150147
 C  -1.88629973  -1.96278513   1.29219966
 C  -3.27237172   0.01682812   1.04070249
 C  -3.07575781  -1.27187883   1.54908176
 C  -2.28229758   0.61428467   0.26209561
 C  -0.89408229  -1.37041327   0.51243480
 C  -1.09691043  -0.08402073  -0.01194972
 H  -1.73846454  -2.96627112   1.69913358
 H  -4.20237998   0.55106508   1.25078942
 H  -3.85570613  -1.74069734   2.15512814
 H  -2.43059066   1.61615491  -0.14872022
 H   0.03605924  -1.90198875   0.29628496
 H  -0.37167176   0.33405874  -0.71230600
Br   0.92759352   1.36743472   1.39188273
Br   3.94880409   2.87777501  -0.69049159
Al   4.25473418   0.69787584  -1.42223677
Br   2.17273053   1.45343647  -2.91896464
Br   0.31506991  -0.06301253  -3.32950314
Br   2.72565823   2.47687758   2.51210307
Br   3.55789039  -1.16420998  -0.32645501
Br   6.14440081   0.58343957  -2.67914636
 20
 Energy -18491.17022978 Gradient 0.00161536
 C  -1.88361558  -1.96361587   1.28518446
 C  -3.26700213   0.01762080   1.02706203
 C  -3.07511170  -1.27272981   1.53323167
 C  -2.27020076   0.61673915   0.25868000
 C  -0.88460843  -1.36976721   0.51564339
 C  -1.08325270  -0.08208062  -0.00743195
 H  -1.73990768  -2.96820011   1.69088715
 H  -4.19866327   0.55147456   1.23073097
 H  -3.86062377  -1.74301543   2.13094706
 H  -2.41419230   1.61968675  -0.15103677
 H   0.04736209  -1.90070760   0.30581573
 H  -0.35483936   0.33516533  -0.70480127
Br   0.92980565   1.36586044   1.37831275
Br   3.94641495   2.87335091  -0.67318531
Al   4.24801765   0.69980111  -1.42138759
Br   2.17799773   1.44703190  -2.93024006
Br   0.29841953  -0.05838273  -3.30740978
Br   2.73190956   2.47610600   2.49322190
Br   3.55811314  -1.16585508  -0.32689592
Br   6.14456875   0.59231328  -2.66929112
 20
 Energy -18491.16898425 Gradient 0.00175406
 C  -1.88014974  -1.96401607   1.27794267
 C  -3.26090917   0.01887658   1.01342015
 C  -3.07373962  -1.27330387   1.51687881
 C  -2.25737754   0.61990574   0.25568297
 C  -0.87432257  -1.36844857   0.51911169
 C  -1.06889559  -0.07940954  -0.00249891
 H  -1.74067227  -2.96981748   1.68202762
 H  -4.19424683   0.55217036   1.21056706
 H  -3.86481653  -1.74527694   2.10580762
 H  -2.39707709   1.62392287  -0.15284475
 H   0.05936474  -1.89867069   0.31538508
 H  -0.33776687   0.33647229  -0.69755541
Br   0.93124082   1.36388238   1.36468417
Br   3.94408000   2.86866296  -0.65527294
Al   4.23996082   0.70165509  -1.42270013
Br   2.18358763   1.44153798  -2.93978329
Br   0.28152389  -0.05465646  -3.28601863
Br   2.73826989   2.47533577   2.47342474
Br   3.55865611  -1.16687732  -0.32721110
Br   6.14468352   0.60071844  -2.65952142
 20
 Energy -18491.16764285 Gradient 0.00191589
 C  -1.87601789  -1.96403157   1.27054141
 C  -3.25429435   0.02051128   0.99988138
 C  -3.07184424  -1.27369512   1.50008364
 C  -2.24401625   0.62376374   0.25335762
 C  -0.86333851  -1.36647153   0.52297632
 C  -1.05394359  -0.07597055   0.00300374
 H  -1.74076694  -2.97117712   1.67270782
 H  -4.18944426   0.55307079   1.19036126
 H  -3.86870212  -1.74774734   2.07953157
 H  -2.37947990   1.62889501  -0.15383632
 H   0.07215036  -1.89584043   0.32533118
 H  -0.32090873   0.33804543  -0.69104230
Br   0.93178331   1.36144755   1.35103134
Br   3.94187168   2.86389379  -0.63680694
Al   4.23065644   0.70336657  -1.42622790
Br   2.18986945   1.43732363  -2.94764112
Br   0.26410764  -0.05221085  -3.26553743
Br   2.74480895   2.47465759   2.45299744
Br   3.55950595  -1.16731215  -0.32740824
Br   6.14476447   0.60853983  -2.64994522
 20
 Energy -18491.16617391 Gradient 0.00210490
 C  -1.87141225  -1.96377566   1.26304887
 C  -3.24734795   0.02244402   0.98654388
 C  -3.06958019  -1.27400961   1.48290520
 C  -2.23032728   0.62825150   0.25179262
 C  -0.85185792  -1.36393098   0.52731263
 C  -1.03860676  -0.07182845   0.00916368
 H  -1.74044824  -2.97237041   1.66289111
 H  -4.18433577   0.55405494   1.17023624
 H  -3.87223234  -1.75042504   2.05226908
 H  -2.36162363   1.63450804  -0.15391198
 H   0.08537994  -1.89231459   0.33558466
 H  -0.30453991   0.33965311  -0.68515609
Br   0.93126978   1.35850060   1.33734674
Br   3.93972073   2.85922451  -0.61795720
Al   4.22040867   0.70498649  -1.43161655
Br   2.19722060   1.43472415  -2.95391403
Br   0.24592134  -0.05136461  -3.24610805
Br   2.75167845   2.47421128   2.43233510
Br   3.56061130  -1.16728162  -0.32750383
Br   6.14490259   0.61568737  -2.64071981
 20
 Energy -18491.16456686 Gradient 0.00231716
 C  -1.86648243  -1.96333464   1.25553248
 C  -3.24028480   0.02455858   0.97349510
 C  -3.06711256  -1.27434041   1.46543620
 C  -2.21658362   0.63326628   0.25107005
 C  -0.84010754  -1.36091814   0.53216140
 C  -1.02309998  -0.06705774   0.01600874
 H  -1.73979597  -2.97354352   1.65266904
 H  -4.17927246   0.55499576   1.15025361
 H  -3.87569876  -1.75350957   2.02406056
 H  -2.34379983   1.64066517  -0.15306185
 H   0.09891322  -1.88819777   0.34619899
 H  -0.28909511   0.34100846  -0.68045490
Br   0.92946963   1.35492650   1.32353630
Br   3.93757803   2.85478983  -0.59897532
Al   4.20967592   0.70643345  -1.43834213
Br   2.20589103   1.43401765  -2.95875837
Br   0.22681840  -0.05230970  -3.22780581
Br   2.75912668   2.47420623   2.41194058
Br   3.56189066  -1.16691636  -0.32750349
Br   6.14516014   0.62210232  -2.63200096
 20
 Energy -18491.1628039 Gradient 0.00254720
 C  -1.86140347  -1.96283162   1.24804367
 C  -3.23333478   0.02674351   0.96081720
 C  -3.06459512  -1.27480346   1.44777541
 C  -2.20307789   0.63866452   0.25117857
 C  -0.82829618  -1.35757264   0.53750746
 C  -1.00767218  -0.06176868   0.02348645
 H  -1.73897880  -2.97472379   1.64205822
 H  -4.17436131   0.55574587   1.13053346
 H  -3.87904727  -1.75701269   1.99508234
 H  -2.32635616   1.64715677  -0.15133048
 H   0.11241500  -1.88364276   0.35699684
 H  -0.27514985   0.34175853  -0.67727315
Br   0.92607337   1.35056206   1.30943278
Br   3.93544587   2.85070224  -0.58010286
Al   4.19903763   0.70764375  -1.44594797
Br   2.21590232   1.43525860  -2.96239937
Br   0.20686300  -0.05502031  -3.21061766
Br   2.76752141   2.47492205   2.39239367
Br   3.56325567  -1.16635688  -0.32742590
Br   6.14549905   0.62776241  -2.62390512
 20
 Energy -18491.16085915 Gradient 0.00279185
 C  -1.85634522  -1.96238508   1.24058323
 C  -3.22665284   0.02891663   0.94851298
 C  -3.06215000  -1.27543372   1.43000128
 C  -2.19004992   0.64429952   0.25204580
 C  -0.81665556  -1.35408374   0.54331343
 C  -0.99251301  -0.05613210   0.03155077
 H  -1.73816221  -2.97610885   1.63116581
 H  -4.16982923   0.55629628   1.11115927
 H  -3.88249126  -1.76099231   1.96551823
 H  -2.30951559   1.65387636  -0.14883007
 H   0.12580383  -1.87880473   0.36809897
 H  -0.26313206   0.34154817  -0.67622592
Br   0.92076371   1.34522452   1.29480545
Br   3.93327145   2.84704969  -0.56161802
Al   4.18882702   0.70865053  -1.45387736
Br   2.22706463   1.43824475  -2.96507259
Br   0.18632929  -0.05925723  -3.19445509
Br   2.77727276   2.47665046   2.37427849
Br   3.56463373  -1.16574932  -0.32728338
Br   6.14593920   0.63269274  -2.61652427
 20
 Energy -18491.15872721 Gradient 0.00303675
 C  -1.85144377  -1.96209345   1.23318233
 C  -3.22039820   0.03099127   0.93658163
 C  -3.05987211  -1.27627949   1.41224277
 C  -2.17768086   0.65004365   0.25355146
 C  -0.80537513  -1.35060755   0.54947853
 C  -0.97777685  -0.05025376   0.04005839
 H  -1.73746569  -2.97766215   1.61998950
 H  -4.16573371   0.55650735   1.09208281
 H  -3.88590860  -1.76532929   1.93561170
 H  -2.29347600   1.66063706  -0.14567385
 H   0.13878464  -1.87385855   0.37934111
 H  -0.25327313   0.33993747  -0.67736574
Br   0.91327739   1.33876448   1.27947656
Br   3.93102664   2.84383628  -0.54374784
Al   4.17925331   0.70939200  -1.46179744
Br   2.23899546   1.44263931  -2.96697164
Br   0.16565637  -0.06463036  -3.17920542
Br   2.78875362   2.47963737   2.35804308
Br   3.56596478  -1.16517642  -0.32707946
Br   6.14648012   0.63694800  -2.60989806
 20
 Energy -18491.15639649 Gradient 0.00326803
 C  -1.84677650  -1.96200610   1.22585056
 C  -3.21465236   0.03288702   0.92499065
 C  -3.05782260  -1.27736899   1.39455637
 C  -2.16613800   0.65576076   0.25558160
 C  -0.79460178  -1.34726745   0.55590984
 C  -0.96354803  -0.04423202   0.04890329
 H  -1.73691872  -2.97951350   1.60869596
 H  -4.16220114   0.55641432   1.07342995
 H  -3.88945410  -1.77009187   1.90558895
 H  -2.27840144   1.66737707  -0.14196475
 H   0.15123041  -1.86896878   0.39053381
 H  -0.24606704   0.33665608  -0.68146825
Br   0.90353228   1.33113921   1.26338617
Br   3.92867632   2.84102682  -0.52665413
Al   4.17049326   0.70991662  -1.46939480
Br   2.25126538   1.44801841  -2.96827930
Br   0.14531341  -0.07070111  -3.16473650
Br   2.80215607   2.48399256   2.34392365
Br   3.56719980  -1.16467915  -0.32683271
Br   6.14710390   0.64059292  -2.60402947
 20
 Energy -18491.15387645 Gradient 0.00345949
 C  -1.84244703  -1.96220320   1.21854126
 C  -3.20946835   0.03455511   0.91365273
 C  -3.05604699  -1.27872249   1.37699561
 C  -2.15546364   0.66135519   0.25796793
 C  -0.78440337  -1.34412788   0.56253913
 C  -0.94983768  -0.03812074   0.05800124
 H  -1.73662300  -2.98162146   1.59719038
 H  -4.15919162   0.55593023   1.05504303
 H  -3.89298651  -1.77510798   1.87560612
 H  -2.26433411   1.67400826  -0.13769786
 H   0.16309158  -1.86417149   0.40181852
 H  -0.24158926   0.33144670  -0.68821869
Br   0.89168862   1.32243101   1.24654278
Br   3.92622660   2.83860822  -0.51045381
Al   4.16260786   0.71019177  -1.47655634
Br   2.26349427   1.45398588  -2.96913256
Br   0.12566492  -0.07707938  -3.15089198
Br   2.81740566   2.48966977   2.33197156
Br   3.56831992  -1.16428570  -0.32654490
Br   6.14778260   0.64370834  -2.59886130
 20
 Energy -18491.15118412 Gradient 0.00358709
 C  -1.83846692  -1.96267987   1.21118651
 C  -3.20486065   0.03594273   0.90249756
 C  -3.05454465  -1.28033292   1.35954710
 C  -2.14565238   0.66676445   0.26065506
 C  -0.77482648  -1.34122935   0.56927715
 C  -0.93657425  -0.03192079   0.06736073
 H  -1.73655885  -2.98407628   1.58549087
 H  -4.15679731   0.55507532   1.03687401
 H  -3.89663930  -1.78047620   1.84571987
 H  -2.25122811   1.68044720  -0.13316451
 H   0.17443132  -1.85949800   0.41323558
 H  -0.23982950   0.32420333  -0.69789531
Br   0.87809644   1.31283198   1.22905708
Br   3.92370393   2.83654128  -0.49516131
Al   4.15558600   0.71020879  -1.48327038
Br   2.27542684   1.46024963  -2.96962623
Br   0.10689242  -0.08349337  -3.13751587
Br   2.83423569   2.49648612   2.32199652
Br   3.56932319  -1.16399943  -0.32621745
Br   6.14848624   0.64637790  -2.59431312
 20
 Energy -18491.14836189 Gradient 0.00362961
 C  -1.83486468  -1.96345042   1.20370151
 C  -3.20082493   0.03701274   0.89134904
 C  -3.05333788  -1.28221752   1.34214016
 C  -2.13662864   0.67193571   0.26357198
 C  -0.76579573  -1.33855797   0.57611674
 C  -0.92360819  -0.02556733   0.07702715
 H  -1.73679448  -2.98679635   1.57342684
 H  -4.15492208   0.55378416   1.01865472
 H  -3.90025444  -1.78604115   1.81590909
 H  -2.23895542   1.68673564  -0.12805801
 H   0.18514127  -1.85504111   0.42467408
 H  -0.24129717   0.31482822  -0.71038799
Br   0.86318522   1.30257917   1.21106413
Br   3.92112495   2.83477442  -0.48068997
Al   4.14930195   0.71002644  -1.48952540
Br   2.28694286   1.46660941  -2.96985052
Br   0.08902909  -0.08978695  -3.12443586
Br   2.85229386   2.50419080   2.31367402
Br   3.57022011  -1.16380811  -0.32586552
Br   6.14920585   0.64868495  -2.59029567
 20
 Energy -18491.14546826 Gradient 0.00357228
 C  -1.83168053  -1.96453431   1.19592177
 C  -3.19731133   0.03770920   0.88002493
 C  -3.05241378  -1.28436571   1.32471168
 C  -2.12830252   0.67684166   0.26659469
 C  -0.75733992  -1.33607396   0.58304365
 C  -0.91072317  -0.01896844   0.08718394
 H  -1.73731155  -2.98993179   1.56085735
 H  -4.15361545   0.55207298   1.00014143
 H  -3.90400534  -1.79189529   1.78618118
 H  -2.22740044   1.69285246  -0.12270579
 H   0.19543383  -1.85065875   0.43650800
 H  -0.24559325   0.30330481  -0.72553039
Br   0.84738201   1.29190104   1.19267512
Br   3.91850146   2.83325978  -0.46690196
Al   4.14362929   0.70966409  -1.49539825
Br   2.29802167   1.47295611  -2.96986623
Br   0.07199201  -0.09589174  -3.11147162
Br   2.87122572   2.51253530   2.30663294
Br   3.57103435  -1.16368434  -0.32550038
Br   6.14992785   0.65069962  -2.58671122
 20
 Energy -18491.14257136 Gradient 0.00340835
 C  -1.82890198  -1.96593171   1.18775932
 C  -3.19429508   0.03798935   0.86837839
 C  -3.05181389  -1.28684333   1.30713447
 C  -2.12059931   0.68146867   0.26966457
 C  -0.74938308  -1.33369127   0.59008869
 C  -0.89780780  -0.01204790   0.09777028
 H  -1.73806559  -2.99329941   1.54777878
 H  -4.15270219   0.54991806   0.98128441
 H  -3.90773050  -1.79788654   1.75650875
 H  -2.21662233   1.69882970  -0.11674764
 H   0.20528361  -1.84629666   0.44896088
 H  -0.25289478   0.28917572  -0.74298268
Br   0.83106855   1.28099125   1.17396677
Br   3.91582906   2.83196748  -0.45364704
Al   4.13849975   0.70912326  -1.50098755
Br   2.30871141   1.47924442  -2.96971236
Br   0.05563279  -0.10179314  -3.09845644
Br   2.89073718   2.52130692   2.30051526
Br   3.57177231  -1.16361916  -0.32511392
Br   6.15064546   0.65248676  -2.58347311
 20
 Energy -18491.13977358 Gradient 0.00312640
 C  -1.82652956  -1.96758067   1.17908402
 C  -3.19177728   0.03777467   0.85629219
 C  -3.05156314  -1.28968769   1.28925121
 C  -2.11346205   0.68579586   0.27285636
 C  -0.74192059  -1.33139358   0.59719978
 C  -0.88480947  -0.00479144   0.10869637
 H  -1.73898234  -2.99699099   1.53401777
 H  -4.15228698   0.54729912   0.96182763
 H  -3.91166195  -1.80434395   1.72656924
 H  -2.20651807   1.70481490  -0.10999858
 H   0.21490221  -1.84183021   0.46240443
 H  -0.26337246   0.27241264  -0.76319022
Br   0.81458797   1.27003190   1.15500627
Br   3.91311254   2.83087424  -0.44077170
Al   4.13382763   0.70830492  -1.50640192
Br   2.31907200   1.48547634  -2.96943113
Br   0.03978406  -0.10751207  -3.08522527
Br   2.91059933   2.53033348   2.29500815
Br   3.57244629  -1.16360745  -0.32471119
Br   6.15135231   0.65411668  -2.58048993
 20
 Energy -18491.13713973 Gradient 0.00274726
 C  -1.82468657  -1.96961823   1.16967105
 C  -3.18977206   0.03699494   0.84351569
 C  -3.05176396  -1.29301247   1.27081086
 C  -2.10685834   0.68979294   0.27612253
 C  -0.73492876  -1.32913527   0.60441140
 C  -0.87176300   0.00275612   0.11979621
 H  -1.74013783  -3.00088310   1.51973704
 H  -4.15213996   0.54429871   0.94206753
 H  -3.91562919  -1.81094469   1.69664511
 H  -2.19700177   1.71093591  -0.10173160
 H   0.22423870  -1.83723355   0.47715687
 H  -0.27731276   0.25322514  -0.78554923
Br   0.79823692   1.25918747   1.13583707
Br   3.91033133   2.82994855  -0.42812571
Al   4.12939673   0.70727291  -1.51152332
Br   2.32918213   1.49160824  -2.96909736
Br   0.02433574  -0.11303990  -3.07159264
Br   2.93066258   2.53948952   2.28983815
Br   3.57306964  -1.16364132  -0.32430436
Br   6.15204616   0.65562897  -2.57771356
 20
 Energy -18491.13480586 Gradient 0.00227070
 C  -1.82346034  -1.97209079   1.15928690
 C  -3.18839341   0.03553683   0.82981333
 C  -3.05243438  -1.29678992   1.25191854
 C  -2.10082120   0.69338210   0.27931073
 C  -0.72850323  -1.32690124   0.61174624
 C  -0.85877246   0.01046616   0.13107689
 H  -1.74171023  -3.00540579   1.50395355
 H  -4.15270470   0.54055756   0.92083308
 H  -3.91994671  -1.81811878   1.66625208
 H  -2.18799785   1.71707011  -0.09252565
 H   0.23317544  -1.83252234   0.49281522
 H  -0.29455856   0.23100497  -0.81017769
Br   0.78233164   1.24863628   1.11651325
Br   3.90748314   2.82916045  -0.41559949
Al   4.12523082   0.70605472  -1.51651741
Br   2.33908665   1.49770897  -2.96866877
Br   0.00908351  -0.11844328  -3.05741452
Br   2.95079162   2.54866576   2.28478372
Br   3.57366531  -1.16371951  -0.32387326
Br   6.15275603   0.65704604  -2.57511424
 20
 Energy -18491.13279124 Gradient 0.00173554
 C  -1.82291979  -1.97501231   1.14768817
 C  -3.18762352   0.03323200   0.81500855
 C  -3.05366265  -1.30119752   1.23225673
 C  -2.09548600   0.69639369   0.28211970
 C  -0.72282133  -1.32482943   0.61866917
 C  -0.84617078   0.01821014   0.14261279
 H  -1.74335434  -3.00987391   1.48808858
 H  -4.15337109   0.53653337   0.89982724
 H  -3.92409834  -1.82512716   1.63701706
 H  -2.17952029   1.72330504  -0.08154341
 H   0.24183268  -1.82736144   0.51057186
 H  -0.31395722   0.20681997  -0.83512561
Br   0.76715386   1.23854478   1.09706199
Br   3.90458198   2.82850434  -0.40309232
Al   4.12141113   0.70445252  -1.52156339
Br   2.34883808   1.50386947  -2.96813143
Br  -0.00618258  -0.12380961  -3.04254219
Br   2.97087794   2.55777731   2.27967119
Br   3.57424584  -1.16382010  -0.32341456
Br   6.15349626   0.65841196  -2.57263441
 20
 Energy -18491.13118387 Gradient 0.00116727
 C  -1.82299100  -1.97837368   1.13507470
 C  -3.18755081   0.03015902   0.79912751
 C  -3.05543557  -1.30614501   1.21199340
 C  -2.09074565   0.69889276   0.28480226
 C  -0.71781141  -1.32290600   0.62527954
 C  -0.83445702   0.02546523   0.15378668
 H  -1.74558017  -3.01522822   1.46992008
 H  -4.15507450   0.53134349   0.87613704
 H  -3.92894458  -1.83322311   1.60604593
 H  -2.17178280   1.72907370  -0.07045290
 H   0.24966309  -1.82243799   0.52795435
 H  -0.33593566   0.18098773  -0.86129088
Br   0.75293332   1.22906104   1.07751018
Br   3.90162129   2.82799459  -0.39053159
Al   4.11780860   0.70252447  -1.52655210
Br   2.35849090   1.51004666  -2.96757451
Br  -0.02152117  -0.12912256  -3.02679048
Br   2.99085381   2.56675950   2.27437625
Br   3.57481374  -1.16395839  -0.32294104
Br   6.15425072   0.65974293  -2.57022252
 20
 Energy -18491.13002002 Gradient 0.00059189
 C  -1.82373801  -1.98214196   1.12068127
 C  -3.18824219   0.02614682   0.78163080
 C  -3.05766082  -1.31168500   1.19077071
 C  -2.08693677   0.70062004   0.28629183
 C  -0.71350666  -1.32104622   0.63075745
 C  -0.82404428   0.03228713   0.16469706
 H  -1.74751564  -3.02016487   1.45216019
 H  -4.15680310   0.52610107   0.85337888
 H  -3.93311502  -1.84074506   1.57773252
 H  -2.16456687   1.73501263  -0.05744780
 H   0.25738541  -1.81658868   0.54724373
 H  -0.35834370   0.15558591  -0.88705002
Br   0.73974928   1.22021225   1.05812841
Br   3.89860643   2.82760881  -0.37789015
Al   4.11439635   0.70028090  -1.53153893
Br   2.36806766   1.51626107  -2.96700349
Br  -0.03700505  -0.13439162  -3.01003413
Br   3.01073386   2.57553868   2.26878177
Br   3.57537533  -1.16415566  -0.32244910
Br   6.15501719   0.66105994  -2.56784880
 20
 Energy -18491.1293136 Gradient 0.00001146
 C  -1.82500858  -1.98618663   1.10538510
 C  -3.18929581   0.02146724   0.76355562
 C  -3.06032145  -1.31772103   1.16907393
 C  -2.08370738   0.70183199   0.28720869
 C  -0.70995027  -1.31937607   0.63528093
 C  -0.81512932   0.03831989   0.17472783
 H  -1.74995131  -3.02586287   1.43194287
 H  -4.15917700   0.51984722   0.82845271
 H  -3.93802928  -1.84939622   1.54726073
 H  -2.15834655   1.74014215  -0.04529745
 H   0.26390587  -1.81133134   0.56511619
 H  -0.38162669   0.12904914  -0.91466631
Br   0.72777367   1.21207304   1.03867950
Br   3.89558317   2.82735013  -0.36520918
Al   4.11116325   0.69766095  -1.53645242
Br   2.37756526   1.52250527  -2.96643770
Br  -0.05264604  -0.13956866  -2.99208915
Br   3.03028028   2.58405654   2.26284667
Br   3.57594630  -1.16440535  -0.32193837
Br   6.15577675   0.66237650  -2.56553144
 20
 Energy -18491.12908424  ZPE 0.101040  G(298.15) 24.86
 C  -1.82671838  -1.99028081   1.08986398
 C  -3.19058861   0.01630055   0.74506389
 C  -3.06328262  -1.32398691   1.14740237
 C  -2.08059458   0.70257312   0.28823954
 C  -0.70692573  -1.31758143   0.63972370
 C  -0.80788091   0.04322547   0.18456990
 H  -1.75198276  -3.03096879   1.41335515
 H  -4.16118755   0.51397137   0.80478722
 H  -3.94261637  -1.85745061   1.51913825
 H  -2.15194869   1.74542889  -0.03051716
 H   0.27008714  -1.80519870   0.58508595
 H  -0.40498065   0.10191412  -0.94507640
Br   0.71716142   1.20475519   1.01901374
Br   3.89253051   2.82721513  -0.35252680
Al   4.10805333   0.69464876  -1.54139679
Br   2.38693651   1.52875962  -2.96592708
Br  -0.06842683  -0.14463845  -2.97269317
Br   3.04932868   2.59230152   2.25659205
Br   3.57651290  -1.16466775  -0.32140542
Br   6.15652318   0.66367972  -2.56329292
 20
 Energy -18491.12933177 Gradient 0.00001146
 C  -1.82885377  -1.99440143   1.07288299
 C  -3.19189840   0.01028403   0.72503507
 C  -3.06645990  -1.33057867   1.12505877
 C  -2.07744901   0.70256507   0.28778094
 C  -0.70425927  -1.31558115   0.64300241
 C  -0.80179129   0.04754611   0.19508928
 H  -1.75386344  -3.03599468   1.39350789
 H  -4.16298580   0.50768379   0.77956851
 H  -3.94707988  -1.86545025   1.49152458
 H  -2.14574225   1.75018491  -0.01563150
 H   0.27579174  -1.79866793   0.60591238
 H  -0.42693801   0.07353725  -0.98299330
Br   0.70779986   1.19817860   0.99955447
Br   3.88937159   2.82724870  -0.33992979
Al   4.10518840   0.69112010  -1.54646799
Br   2.39608178   1.53496532  -2.96547849
Br  -0.08411041  -0.14953426  -2.95194984
Br   3.06763427   2.60011922   2.25006398
Br   3.57700413  -1.16497075  -0.32087222
Br   6.15729818   0.66496639  -2.56117635
 20
 Energy -18491.13023166 Gradient 0.00064758
 C  -1.83187474  -1.99650476   1.05381559
 C  -3.19135828   0.00285149   0.70458753
 C  -3.06888394  -1.33573535   1.10783530
 C  -2.07008157   0.70160745   0.28537149
 C  -0.70091393  -1.30956738   0.64226487
 C  -0.79580538   0.05433701   0.21815307
 H  -1.75367101  -3.03927909   1.37047870
 H  -4.16187023   0.50241249   0.75287049
 H  -3.94925358  -1.87000433   1.47529934
 H  -2.13620943   1.75672154   0.00873728
 H   0.28205039  -1.78779778   0.63364777
 H  -0.43826379   0.02405540  -1.13591675
Br   0.70020379   1.19246076   0.98327289
Br   3.88660588   2.82760731  -0.32941914
Al   4.10275980   0.68682464  -1.55075244
Br   2.40360705   1.53990519  -2.96500324
Br  -0.09680138  -0.15332076  -2.93333513
Br   3.08131052   2.60592376   2.24419221
Br   3.57737130  -1.16510026  -0.32057690
Br   6.15777326   0.66597556  -2.55972549
 20
 Energy -18491.13856361 Gradient 0.00365049
 C  -1.83560370  -1.99615412   1.03777392
 C  -3.18979736  -0.00481662   0.68901552
 C  -3.07090880  -1.33880068   1.09912325
 C  -2.06038202   0.70100915   0.28425381
 C  -0.69738709  -1.30080744   0.64009849
 C  -0.79670461   0.06315770   0.27246640
 H  -1.75144625  -3.03919447   1.35319620
 H  -4.15812361   0.50009495   0.73446252
 H  -3.94878445  -1.86938017   1.47680357
 H  -2.12510118   1.76482707   0.04280029
 H   0.28772446  -1.77335077   0.66765202
 H  -0.40809388  -0.02168534  -1.41131280
Br   0.69534493   1.18858191   0.97337700
Br   3.88482187   2.82818581  -0.32258359
Al   4.10101962   0.68263574  -1.55357986
Br   2.40857672   1.54292365  -2.96456179
Br  -0.10401172  -0.15606725  -2.92462662
Br   3.08857477   2.60896555   2.23985935
Br   3.57759617  -1.16496927  -0.32056118
Br   6.15784394   0.66657647  -2.55907456
 20
 Energy -18491.14425121 Gradient 0.01212359
 C  -1.83998345  -1.99765305   1.02386996
 C  -3.19109404  -0.01186286   0.67547651
 C  -3.07498655  -1.34319650   1.08943951
 C  -2.05680841   0.70351465   0.29504557
 C  -0.69575922  -1.29537219   0.64982362
 C  -0.80232801   0.07404806   0.35208586
 H  -1.75506403  -3.04518829   1.32410663
 H  -4.16102765   0.49118935   0.70432490
 H  -3.95363674  -1.87542461   1.46211377
 H  -2.11822754   1.77086133   0.07049048
 H   0.29090781  -1.76254721   0.69442928
 H  -0.39084541  -0.02789917  -1.49030699
Br   0.69192392   1.18604622   0.96580795
Br   3.88319909   2.82899575  -0.31554683
Al   4.09944182   0.67822489  -1.55678349
Br   2.41403860   1.54616682  -2.96409659
Br  -0.10949503  -0.16030875  -2.92741039
Br   3.09534695   2.61166647   2.23482837
Br   3.57776244  -1.16483990  -0.32053223
Br   6.15785403   0.66721444  -2.55845020
 20
 Energy -18491.14887683 Gradient 0.00754027
 C  -1.84672180  -2.00347837   1.00983739
 C  -3.19746732  -0.01941469   0.66115574
 C  -3.08319331  -1.35218277   1.06979439
 C  -2.05867202   0.70825943   0.32161008
 C  -0.69662723  -1.29139717   0.67610283
 C  -0.80767010   0.08436554   0.42662206
 H  -1.76578202  -3.05831240   1.28421073
 H  -4.17185503   0.47573076   0.66363225
 H  -3.96659043  -1.89189001   1.41943752
 H  -2.11726353   1.77658851   0.10178323
 H   0.29127977  -1.75505313   0.72441532
 H  -0.39668514  -0.03437903  -1.49222538
Br   0.68925244   1.18450519   0.95755002
Br   3.88093775   2.83005916  -0.30546436
Al   4.09764512   0.67274998  -1.56162016
Br   2.42191064   1.55097801  -2.96354727
Br  -0.11723326  -0.16668201  -2.93313027
Br   3.10544497   2.61564402   2.22737986
Br   3.57793963  -1.16485889  -0.32031481
Br   6.15795941   0.66816236  -2.55747381
 20
 Energy -18491.1528872 Gradient 0.00587890
 C  -1.85596083  -2.01128681   0.99968537
 C  -3.20735598  -0.02762556   0.65066087
 C  -3.09597627  -1.36588559   1.04094120
 C  -2.06381315   0.71176417   0.35502553
 C  -0.70092748  -1.28803886   0.70930914
 C  -0.81644775   0.08938860   0.48324565
 H  -1.77863782  -3.07239575   1.24989028
 H  -4.18525339   0.45997700   0.62883001
 H  -3.98617969  -1.91721685   1.35298272
 H  -2.12121332   1.78128502   0.14153074
 H   0.28768251  -1.74924376   0.76347303
 H  -0.40363765  -0.04739807  -1.51302970
Br   0.68811503   1.18467732   0.95019544
Br   3.87828274   2.83115350  -0.29363417
Al   4.09598342   0.66688184  -1.56731450
Br   2.43105488   1.55686614  -2.96309320
Br  -0.12669964  -0.17423656  -2.93910051
Br   3.11800979   2.62054095   2.21843043
Br   3.57811457  -1.16508538  -0.31986950
Br   6.15829548   0.66934679  -2.55620499
 20
 Energy -18491.15654801 Gradient 0.00513236
 C  -1.86679600  -2.01954921   0.99198256
 C  -3.21873580  -0.03658294   0.64280687
 C  -3.11122395  -1.38212283   1.00755847
 C  -2.07194583   0.71314956   0.38870177
 C  -0.70831946  -1.28635496   0.74276587
 C  -0.82647455   0.09191294   0.52972517
 H  -1.79079669  -3.08485878   1.22393856
 H  -4.19842457   0.44626044   0.60263815
 H  -4.00745777  -1.94518057   1.27868908
 H  -2.12841270   1.78471628   0.18597098
 H   0.28096599  -1.74441554   0.80759944
 H  -0.41348000  -0.05840970  -1.51613980
Br   0.68757183   1.18585439   0.94381062
Br   3.87539965   2.83221674  -0.28097416
Al   4.09450585   0.66062413  -1.57341308
Br   2.44078895   1.56353232  -2.96281755
Br  -0.13722293  -0.18253776  -2.94531449
Br   3.13236224   2.62606398   2.20869300
Br   3.57829383  -1.16548879  -0.31921386
Br   6.15896472   0.67072472  -2.55468558
 20
 Energy -18491.15990418 Gradient 0.00463302
 C  -1.87841389  -2.02805006   0.98497311
 C  -3.23087642  -0.04603858   0.63577355
 C  -3.12667464  -1.39868186   0.97337781
 C  -2.08164145   0.71290205   0.42113354
 C  -0.71752143  -1.28560585   0.77491816
 C  -0.83722497   0.09314548   0.57070896
 H  -1.80260572  -3.09673945   1.20108872
 H  -4.21155114   0.43321084   0.57963053
 H  -4.02739610  -1.97245133   1.20414991
 H  -2.13870233   1.78642942   0.22966150
 H   0.27179817  -1.74169220   0.85109417
 H  -0.41970144  -0.07009915  -1.52911337
Br   0.68660451   1.18729998   0.93815952
Br   3.87233098   2.83324744  -0.26797346
Al   4.09318689   0.65388766  -1.57980581
Br   2.45085711   1.57085150  -2.96276339
Br  -0.14863216  -0.19134646  -2.95124521
Br   3.14830183   2.63212261   2.19863873
Br   3.57848952  -1.16605064  -0.31836081
Br   6.16002860   0.67228816  -2.55290153
 20
 Energy -18491.16295713 Gradient 0.00418294
 C  -1.89006631  -2.03639123   0.97794654
 C  -3.24301599  -0.05568060   0.62884270
 C  -3.14137505  -1.41468505   0.93981054
 C  -2.09248797   0.71152682   0.45174848
 C  -0.72784764  -1.28568047   0.80525616
 C  -0.84857032   0.09361908   0.60865593
 H  -1.81363050  -3.10786003   1.17952480
 H  -4.22413018   0.42076522   0.55807905
 H  -4.04509498  -1.99796482   1.13177103
 H  -2.15053503   1.78685280   0.27142455
 H   0.26131099  -1.73992486   0.89256383
 H  -0.42617929  -0.08019660  -1.53232251
Br   0.68452801   1.18855997   0.93310534
Br   3.86909443   2.83427293  -0.25497675
Al   4.09199876   0.64660799  -1.58667095
Br   2.46127562   1.57884081  -2.96295243
Br  -0.16088576  -0.20069263  -2.95718329
Br   3.16581696   2.63869136   2.18865801
Br   3.57870677  -1.16676713  -0.31730775
Br   6.16154336   0.67404018  -2.55080106
 20
 Energy -18491.16570622 Gradient 0.00375828
 C  -1.90139842  -2.04453871   0.97082428
 C  -3.25503960  -0.06523304   0.62188530
 C  -3.15486483  -1.42974843   0.90742418
 C  -2.10407764   0.70939863   0.48040931
 C  -0.73875676  -1.28630356   0.83355861
 C  -0.86040787   0.09349779   0.64390548
 H  -1.82386763  -3.11842904   1.15872497
 H  -4.23627603   0.40869609   0.53734993
 H  -4.06020167  -2.02139094   1.06262375
 H  -2.16367604   1.78625809   0.31035580
 H   0.24998023  -1.73919878   0.93136668
 H  -0.42969181  -0.09000141  -1.54165057
Br   0.68095970   1.18941155   0.92863148
Br   3.86571308   2.83534500  -0.24239333
Al   4.09097997   0.63868655  -1.59417682
Br   2.47206291   1.58754230  -2.96341976
Br  -0.17408469  -0.21059825  -2.96295919
Br   3.18490759   2.64573802   2.17922884
Br   3.57894478  -1.16763084  -0.31605545
Br   6.16358410   0.67597643  -2.54834061
 20
 Energy -18491.16815922 Gradient 0.00335051
 C  -1.91220725  -2.05235561   0.96372461
 C  -3.26676619  -0.07458130   0.61495074
 C  -3.16710584  -1.44377883   0.87661798
 C  -2.11629827   0.70669930   0.50684100
 C  -0.75003301  -1.28745260   0.85961819
 C  -0.87273503   0.09285465   0.67650303
 H  -1.83322732  -3.12832947   1.13869392
 H  -4.24793436   0.39703961   0.51743497
 H  -4.07290696  -2.04273001   0.99733545
 H  -2.17760744   1.78490661   0.34639463
 H   0.23829890  -1.73888951   0.96712881
 H  -0.43363991  -0.09841059  -1.54510195
Br   0.67569839   1.18977768   0.92481433
Br   3.86223177   2.83653383  -0.23070831
Al   4.09023942   0.63013615  -1.60238442
Br   2.48322704   1.59698938  -2.96422811
Br  -0.18829333  -0.22116393  -2.96881420
Br   3.20555729   2.65319892   2.17088573
Br   3.57919925  -1.16861042  -0.31462755
Br   6.16626364   0.67807699  -2.54547277
 20
 Energy -18491.17032825 Gradient 0.00295917
 C  -1.92249686  -2.05986318   0.95670745
 C  -3.27826913  -0.08372891   0.60814781
 C  -3.17820529  -1.45680897   0.84780627
 C  -2.12900589   0.70350627   0.53076233
 C  -0.76148200  -1.28898996   0.88313711
 C  -0.88543924   0.09174873   0.70605912
 H  -1.84173219  -3.13756923   1.11984478
 H  -4.25921557   0.38574315   0.49880026
 H  -4.08346362  -2.06206037   0.93684054
 H  -2.19233066   1.78282099   0.37917592
 H   0.22634925  -1.73921144   0.99952945
 H  -0.43583096  -0.10664096  -1.55262670
Br   0.66869078   1.18969538   0.92180607
Br   3.85870257   2.83791206  -0.22045700
Al   4.08976229   0.62107627  -1.61115129
Br   2.49477864   1.60717213  -2.96548261
Br  -0.20361214  -0.23243133  -2.97469140
Br   3.22770759   2.66096690   2.16418437
Br   3.57946375  -1.16967221  -0.31307687
Br   6.16967842   0.68030327  -2.54214652
 20
 Energy -18491.17223684 Gradient 0.00260074
 C  -1.93227651  -2.06706109   0.94981427
 C  -3.28961434  -0.09266522   0.60157401
 C  -3.18835649  -1.46888027   0.82142917
 C  -2.14213511   0.69980710   0.55181455
 C  -0.77299818  -1.29094514   0.90376259
 C  -0.89844315   0.09018044   0.73234288
 H  -1.84951869  -3.14617963   1.10229533
 H  -4.27030251   0.37479038   0.48164715
 H  -4.09233443  -2.07955004   0.88205171
 H  -2.20742183   1.78007171   0.40815688
 H   0.21443318  -1.73977020   1.02822935
 H  -0.43901017  -0.11469947  -1.55647293
Br   0.66000752   1.18927614   0.91979307
Br   3.85510474   2.83945845  -0.21213039
Al   4.08974827   0.61182188  -1.62018217
Br   2.50666308   1.61801473  -2.96728816
Br  -0.21998317  -0.24439866  -2.98075073
Br   3.25123969   2.66891658   2.15959814
Br   3.57971739  -1.17075498  -0.31150876
Br   6.17388547   0.68260333  -2.53830961
 20
 Energy -18491.17391373 Gradient 0.00228176
 C  -1.94161516  -2.07402037   0.94321407
 C  -3.30085640  -0.10142435   0.59532319
 C  -3.19778505  -1.48009373   0.79789487
 C  -2.15554861   0.69567469   0.56968990
 C  -0.78444761  -1.29324183   0.92121440
 C  -0.91163592   0.08820976   0.75486236
 H  -1.85670078  -3.15424851   1.08634722
 H  -4.28130762   0.36406331   0.46619365
 H  -4.09995732  -2.09533718   0.83378018
 H  -2.22310678   1.77667557   0.43315288
 H   0.20265875  -1.74069451   1.05280587
 H  -0.44124680  -0.12282949  -1.56316602
Br   0.64983103   1.18866644   0.91894205
Br   3.85130269   2.84108231  -0.20600922
Al   4.09047572   0.60289324  -1.62902091
Br   2.51872910   1.62931883  -2.96968147
Br  -0.23729710  -0.25698700  -2.98692302
Br   3.27602193   2.67691687   2.15735291
Br   3.57992757  -1.17174044  -0.31008407
Br   6.17892940   0.68488430  -2.53396520
 20
 Energy -18491.17540178 Gradient 0.00200885
 C  -1.95053954  -2.08068447   0.93695866
 C  -3.31203046  -0.11007773   0.58939810
 C  -3.20670397  -1.49057311   0.77748626
 C  -2.16912803   0.69113501   0.58421354
 C  -0.79569904  -1.29579911   0.93534248
 C  -0.92484640   0.08590508   0.77354717
 H  -1.86335117  -3.16175430   1.07222282
 H  -4.29234265   0.35351445   0.45256574
 H  -4.10681611  -2.10971244   0.79263327
 H  -2.23893129   1.77271906   0.45378725
 H   0.19128047  -1.74163676   1.07302395
 H  -0.44521515  -0.13121681  -1.56755497
Br   0.63844780   1.18803623   0.91935575
Br   3.84708934   2.84269792  -0.20205736
Al   4.09194849   0.59482678  -1.63720716
Br   2.53085398   1.64079255  -2.97263216
Br  -0.25527587  -0.27003878  -2.99325766
Br   3.30189269   2.68480638   2.15730049
Br   3.58006874  -1.17251046  -0.30897112
Br   6.18477259   0.68705130  -2.52913537
 20
 Energy -18491.17672699 Gradient 0.00178504
 C  -1.95903870  -2.08706974   0.93103051
 C  -3.32312281  -0.11854954   0.58391682
 C  -3.21527360  -1.50038756   0.76020132
 C  -2.18266028   0.68631013   0.59559291
 C  -0.80659998  -1.29850259   0.94615525
 C  -0.93789781   0.08339940   0.78853238
 H  -1.86949456  -3.16874388   1.05969558
 H  -4.30339636   0.34317892   0.44072081
 H  -4.11320137  -2.12284403   0.75855538
 H  -2.25476369   1.76833788   0.47030132
 H   0.18040165  -1.74276069   1.08855231
 H  -0.45085376  -0.14026946  -1.57427896
Br   0.62618174   1.18751161   0.92103830
Br   3.84213084   2.84416302  -0.19999858
Al   4.09424909   0.58810435  -1.64436214
Br   2.54292792   1.65211381  -2.97600944
Br  -0.27359327  -0.28334248  -2.99965550
Br   3.32870325   2.69244247   2.15900179
Br   3.58009390  -1.17292772  -0.30836053
Br   6.19131445   0.68902484  -2.52383401
 20
 Energy -18491.17792278 Gradient 0.00160082
 C  -1.96705886  -2.09313869   0.92532082
 C  -3.33412311  -0.12694861   0.57888280
 C  -3.22354120  -1.50971966   0.74574367
 C  -2.19611677   0.68127588   0.60408881
 C  -0.81703571  -1.30124057   0.95406993
 C  -0.95067350   0.08081233   0.80022033
 H  -1.87509134  -3.17525877   1.04855597
 H  -4.31454006   0.33291550   0.43070950
 H  -4.11929196  -2.13512489   0.73066458
 H  -2.27060896   1.76360903   0.48308434
 H   0.17013396  -1.74380483   1.10045161
 H  -0.45979726  -0.15014940  -1.57948863
Br   0.61335841   1.18724727   0.92392134
Br   3.83604923   2.84532505  -0.19943558
Al   4.09739802   0.58311408  -1.65015176
Br   2.55491738   1.66302991  -2.97962574
Br  -0.29192230  -0.29669290  -3.00611738
Br   3.35634355   2.69971853   2.16189859
Br   3.57996623  -1.17287081  -0.30844332
Br   6.19843387   0.69069979  -2.51809940
 20
 Energy -18491.17901948 Gradient 0.00145260
 C  -1.97456279  -2.09898696   0.91989779
 C  -3.34491134  -0.13523364   0.57417923
 C  -3.23145956  -1.51862892   0.73359516
 C  -2.20928643   0.67611286   0.61020610
 C  -0.82689581  -1.30394244   0.95949037
 C  -0.96304377   0.07825738   0.80914528
 H  -1.88008750  -3.18136696   1.03868219
 H  -4.32561696   0.32271743   0.42204283
 H  -4.12512392  -2.14668256   0.70820508
 H  -2.28627421   1.75869697   0.49298758
 H   0.16053300  -1.74481308   1.10909029
 H  -0.47132681  -0.16203377  -1.58628521
Br   0.60023142   1.18735088   0.92787705
Br   3.82855100   2.84606393  -0.20003010
Al   4.10131523   0.57991175  -1.65447842
Br   2.56677953   1.67341412  -2.98330600
Br  -0.31001087  -0.30989023  -3.01254198
Br   3.38467862   2.70654884   2.16546668
Br   3.57965273  -1.17231348  -0.30926357
Br   6.20604258   0.69204899  -2.51197513
 20
 Energy -18491.18002773 Gradient 0.00133229
 C  -1.98155568  -2.10452600   0.91469703
 C  -3.35530681  -0.14327192   0.56979742
 C  -3.23900051  -1.52708430   0.72334081
 C  -2.22199608   0.67100978   0.61454538
 C  -0.83612746  -1.30655276   0.96285455
 C  -0.97484406   0.07574697   0.81580482
 H  -1.88461899  -3.18711212   1.02980056
 H  -4.33641548   0.31280932   0.41461473
 H  -4.13069872  -2.15753727   0.68977016
 H  -2.30137637   1.75373952   0.50040039
 H   0.15171112  -1.74564510   1.11504820
 H  -0.48706500  -0.17637134  -1.59178258
Br   0.58701356   1.18781981   0.93272103
Br   3.81940576   2.84628997  -0.20152799
Al   4.10599451   0.57836960  -1.65743692
Br   2.57850687   1.68324019  -2.98689128
Br  -0.32764165  -0.32279234  -3.01889004
Br   3.41356580   2.71287517   2.16926874
Br   3.57911222  -1.17129773  -0.31077851
Br   6.21405737   0.69311559  -2.50548800
 20
 Energy -18491.18097136 Gradient 0.00123576
 C  -1.98796368  -2.10977984   0.90956446
 C  -3.36527998  -0.15105113   0.56562250
 C  -3.24608766  -1.53513720   0.71439939
 C  -2.23419040   0.66603984   0.61744034
 C  -0.84474433  -1.30893264   0.96493266
 C  -0.98607596   0.07345970   0.82088189
 H  -1.88853411  -3.19244915   1.02157562
 H  -4.34686732   0.30311685   0.40792669
 H  -4.13590895  -2.16783969   0.67437262
 H  -2.31602698   1.74885072   0.50588258
 H   0.14355183  -1.74615404   1.11933493
 H  -0.50657317  -0.19379634  -1.59837540
Br   0.57391765   1.18864974   0.93825527
Br   3.80845041   2.84596604  -0.20378493
Al   4.11146270   0.57824755  -1.65912924
Br   2.59006469   1.69253845  -2.99019659
Br  -0.34466517  -0.33527767  -3.02504301
Br   3.44285718   2.71867999   2.17298392
Br   3.57833721  -1.16989482  -0.31293694
Br   6.22241971   0.69391721  -2.49869199
 20
 Energy -18491.18187103 Gradient 0.00115724
 C  -1.99388897  -2.11469791   0.90464090
 C  -3.37472998  -0.15847309   0.56150234
 C  -3.25271464  -1.54271483   0.70634979
 C  -2.24580446   0.66127104   0.61944245
 C  -0.85271748  -1.31114482   0.96596104
 C  -0.99668971   0.07133280   0.82486426
 H  -1.89203131  -3.19743003   1.01384634
 H  -4.35685868   0.29383216   0.40177128
 H  -4.14078257  -2.17752917   0.66097728
 H  -2.33004372   1.74414375   0.51032467
 H   0.13611159  -1.74652186   1.12229037
 H  -0.52901937  -0.21371064  -1.60377511
Br   0.56106785   1.18981067   0.94429383
Br   3.79560290   2.84503621  -0.20668194
Al   4.11752679   0.57913812  -1.65981297
Br   2.60150303   1.70141155  -2.99311310
Br  -0.36098242  -0.34726960  -3.03096402
Br   3.47245091   2.72399620   2.17636506
Br   3.57731419  -1.16819068  -0.31558302
Br   6.23108493   0.69451867  -2.49164166
 20
 Energy -18491.18272161 Gradient 0.00109582
 C  -1.99927211  -2.11923905   0.89970197
 C  -3.38365963  -0.16555528   0.55738499
 C  -3.25887049  -1.54988818   0.69885562
 C  -2.25682884   0.65677197   0.62083982
 C  -0.86013500  -1.31310643   0.96636336
 C  -1.00672963   0.06943465   0.82810919
 H  -1.89509030  -3.20198725   1.00660940
 H  -4.36632667   0.28488830   0.39574394
 H  -4.14523965  -2.18671933   0.64894339
 H  -2.34342381   1.73966300   0.51396866
 H   0.12920803  -1.74669576   1.12429200
 H  -0.55275651  -0.23158407  -1.61023847
Br   0.54857373   1.19124483   0.95069726
Br   3.78089413   2.84340147  -0.21010966
Al   4.12409019   0.58076181  -1.65955984
Br   2.61289789   1.70999140  -2.99563452
Br  -0.37652305  -0.35875472  -3.03655454
Br   3.50221917   2.72888588   2.17922075
Br   3.57600070  -1.16628758  -0.31853915
Br   6.23995712   0.69498324  -2.48440850
 20
 Energy -18491.18353517 Gradient 0.00104658
 C  -2.00411187  -2.12345326   0.89476639
 C  -3.39210115  -0.17232460   0.55331264
 C  -3.26452259  -1.55672585   0.69168780
 C  -2.26735366   0.65256973   0.62176156
 C  -0.86701643  -1.31473307   0.96637293
 C  -1.01630806   0.06783982   0.83090641
 H  -1.89750231  -3.20618836   0.99925576
 H  -4.37535425   0.27626631   0.39002724
 H  -4.14921531  -2.19556195   0.63760386
 H  -2.35631786   1.73550328   0.51706592
 H   0.12290282  -1.74645756   1.12588518
 H  -0.57566630  -0.24726224  -1.61571187
Br   0.53649595   1.19288627   0.95735250
Br   3.76441166   2.84099309  -0.21399319
Al   4.13111133   0.58303667  -1.65842215
Br   2.62421593   1.71838265  -2.99768955
Br  -0.39124565  -0.36968910  -3.04180777
Br   3.53206278   2.73344513   2.18141965
Br   3.57442025  -1.16431125  -0.32174277
Br   6.24897495   0.69534559  -2.47704180
 20
 Energy -18491.18432706 Gradient 0.00100839
 C  -2.00841359  -2.12738234   0.88973101
 C  -3.40005060  -0.17878057   0.54930885
 C  -3.26964111  -1.56320901   0.68468100
 C  -2.27740744   0.64860628   0.62252796
 C  -0.87337975  -1.31610674   0.96610451
 C  -1.02539770   0.06647309   0.83344613
 H  -1.89948435  -3.21011946   0.99203291
 H  -4.38390293   0.26793218   0.38451474
 H  -4.15267899  -2.20397794   0.62675614
 H  -2.36872927   1.73150948   0.51989094
 H   0.11713335  -1.74589461   1.12701073
 H  -0.59638745  -0.26757884  -1.62102744
Br   0.52482694   1.19469608   0.96416126
Br   3.74632859   2.83772971  -0.21823681
Al   4.13842541   0.58583001  -1.65656745
Br   2.63544806   1.72669223  -2.99923472
Br  -0.40514087  -0.37995675  -3.04669219
Br   3.56184992   2.73777879   2.18285807
Br   3.57263596  -1.16235044  -0.32516142
Br   6.25808179   0.69565937  -2.46953464
 20
 Energy -18491.18509053 Gradient 0.00097744
 C  -2.01233382  -2.13110588   0.88466257
 C  -3.40755135  -0.18498669   0.54539114
 C  -3.27438669  -1.56945715   0.67779283
 C  -2.28695415   0.64485884   0.62318863
 C  -0.87930479  -1.31731826   0.96563335
 C  -1.03404770   0.06527009   0.83582697
 H  -1.90101196  -3.21379181   0.98461910
 H  -4.39199418   0.25989884   0.37915388
 H  -4.15578019  -2.21214424   0.61610340
 H  -2.38063274   1.72778748   0.52274202
 H   0.11179485  -1.74524531   1.12805038
 H  -0.61467573  -0.28791457  -1.62510223
Br   0.51352804   1.19664712   0.97107190
Br   3.72691107   2.83359423  -0.22270712
Al   4.14594693   0.58895342  -1.65410811
Br   2.64655586   1.73499637  -3.00031358
Br  -0.41826274  -0.38962762  -3.05122817
Br   3.59152968   2.74200500   2.18345271
Br   3.57070513  -1.16046262  -0.32878643
Br   6.26723405   0.69597828  -2.46184611
 20
 Energy -18491.18583667 Gradient 0.00094856
 C  -2.01588500  -2.13461748   0.87945985
 C  -3.41465968  -0.19093412   0.54143702
 C  -3.27872225  -1.57541344   0.67085991
 C  -2.29618202   0.64127736   0.62395220
 C  -0.88488390  -1.31841348   0.96500405
 C  -1.04236214   0.06415571   0.83813309
 H  -1.90231349  -3.21730292   0.97725240
 H  -4.39969256   0.25213550   0.37387025
 H  -4.15848641  -2.21994477   0.60547822
 H  -2.39215670   1.72417065   0.52566478
 H   0.10675516  -1.74453205   1.12874170
 H  -0.63096145  -0.30484439  -1.62962507
Br   0.50255267   1.19868007   0.97809581
Br   3.70645346   2.82855540  -0.22733160
Al   4.15358381   0.59230680  -1.65110884
Br   2.65753065   1.74336599  -3.00095390
Br  -0.43066985  -0.39879175  -3.05540779
Br   3.62104802   2.74624588   2.18316056
Br   3.56865109  -1.15871510  -0.33260166
Br   6.27638888   0.69636521  -2.45395933
 20
 Energy -18491.18655532 Gradient 0.00092150
 C  -2.01914175  -2.13799739   0.87417407
 C  -3.42150782  -0.19673754   0.53756796
 C  -3.28276841  -1.58122844   0.66390151
 C  -2.30507717   0.63787137   0.62464297
 C  -0.89017037  -1.31937386   0.96430071
 C  -1.05043095   0.06317168   0.84044086
 H  -1.90322133  -3.22061642   0.96953410
 H  -4.40713409   0.24452033   0.36867343
 H  -4.16090086  -2.22761243   0.59482125
 H  -2.40335918   1.72079046   0.52862945
 H   0.10204987  -1.74366040   1.12942081
 H  -0.64508332  -0.31884209  -1.63316852
Br   0.49183829   1.20076057   0.98523056
Br   3.68524491   2.82269217  -0.23198963
Al   4.16118489   0.59571215  -1.64774415
Br   2.66841934   1.75187480  -3.00124872
Br  -0.44242569  -0.40749683  -3.05927745
Br   3.65039777   2.75057600   2.18194667
Br   3.56645774  -1.15715881  -0.33657888
Br   6.28547989   0.69683594  -2.44582998
 20
 Energy -18491.18726105 Gradient 0.00089501
 C  -2.02209954  -2.14126798   0.86882362
 C  -3.42812598  -0.20245175   0.53367007
 C  -3.28649930  -1.58694277   0.65693412
 C  -2.31386106   0.63453512   0.62540861
 C  -0.89523062  -1.32023081   0.96356836
 C  -1.05834403   0.06225248   0.84275180
 H  -1.90387933  -3.22387443   0.96185897
 H  -4.41437270   0.23693975   0.36353330
 H  -4.16296134  -2.23516859   0.58416630
 H  -2.41438219   1.71742208   0.53162844
 H   0.09753679  -1.74267656   1.12999987
 H  -0.65726115  -0.33161914  -1.63693397
Br   0.48126535   1.20287339   0.99249674
Br   3.66363119   2.81606493  -0.23657823
Al   4.16874370   0.59912644  -1.64425731
Br   2.67912725   1.76050991  -3.00128255
Br  -0.45362363  -0.41579685  -3.06285984
Br   3.67960567   2.75507017   2.17980100
Br   3.56411514  -1.15583847  -0.34074237
Br   6.29451980   0.69747441  -2.43736292
 20
 Energy -18491.18792782 Gradient 0.00086369
 C  -2.02489836  -2.14452597   0.86331659
 C  -3.43466496  -0.20820482   0.52983031
 C  -3.29010840  -1.59268339   0.64981342
 C  -2.32252211   0.63115795   0.62625733
 C  -0.90015571  -1.32103518   0.96274728
 C  -1.06611380   0.06140556   0.84508078
 H  -1.90425928  -3.22704637   0.95384931
 H  -4.42150165   0.22935212   0.35843852
 H  -4.16486015  -2.24279858   0.57325776
 H  -2.42545894   1.71406538   0.53512317
 H   0.09319623  -1.74163779   1.13053419
 H  -0.66881485  -0.34437839  -1.63981586
Br   0.47072132   1.20502831   0.99994697
Br   3.64195433   2.80876655  -0.24099928
Al   4.17603354   0.60255213  -1.64059082
Br   2.68965747   1.76918365  -3.00109427
Br  -0.46438669  -0.42377122  -3.06618301
Br   3.70868527   2.75981846   2.17671920
Br   3.56165211  -1.15473245  -0.34520822
Br   6.30354514   0.69832806  -2.42852547
 20
 Energy -18491.18857109 Gradient 0.00082877
 C  -2.02757274  -2.14780498   0.85759728
 C  -3.44110121  -0.21398235   0.52598346
 C  -3.29358615  -1.59844996   0.64255388
 C  -2.33122089   0.62777413   0.62728262
 C  -0.90500159  -1.32188866   0.96182701
 C  -1.07395775   0.06044597   0.84742417
 H  -1.90455296  -3.23029896   0.94557240
 H  -4.42858511   0.22172187   0.35351998
 H  -4.16659478  -2.25041460   0.56215459
 H  -2.43660725   1.71063015   0.53866828
 H   0.08893771  -1.74058192   1.13075137
 H  -0.67996933  -0.35709107  -1.64300899
Br   0.46005984   1.20718544   1.00763974
Br   3.62051385   2.80095189  -0.24513898
Al   4.18316057   0.60609805  -1.63683647
Br   2.69997499   1.77785959  -3.00083139
Br  -0.47483370  -0.43149922  -3.06926038
Br   3.73770604   2.76486423   2.17272661
Br   3.55912624  -1.15387242  -0.35000807
Br   6.31246697   0.69939267  -2.41926599
 20
 Energy -18491.18918892 Gradient 0.00078822
 C  -2.03033871  -2.15128318   0.85144194
 C  -3.44762875  -0.21964466   0.52207359
 C  -3.29705060  -1.60407439   0.63502421
 C  -2.33989553   0.62434856   0.62853306
 C  -0.90983189  -1.32322414   0.96034871
 C  -1.08185554   0.05918095   0.84992231
 H  -1.90514933  -3.23370499   0.93685847
 H  -4.43572897   0.21417590   0.34845369
 H  -4.16829867  -2.25791679   0.55075987
 H  -2.44745395   1.70723831   0.54291413
 H   0.08481018  -1.73982419   1.13036244
 H  -0.69140098  -0.36744806  -1.64552681
Br   0.44917539   1.20931349   1.01566141
Br   3.59964149   2.79280285  -0.24896470
Al   4.19005428   0.60953767  -1.63316958
Br   2.70998966   1.78644889  -3.00063911
Br  -0.48509031  -0.43903897  -3.07205215
Br   3.76675863   2.77024256   2.16788034
Br   3.55649288  -1.15329491  -0.35518749
Br   6.32134173   0.70079526  -2.40945585
 20
 Energy -18491.18975117 Gradient 0.00074289
 C  -2.03306009  -2.15470648   0.84474583
 C  -3.45428700  -0.22568992   0.51830449
 C  -3.30068914  -1.61013154   0.62714515
 C  -2.34892711   0.62072616   0.62987630
 C  -0.91487490  -1.32405571   0.95897877
 C  -1.08995860   0.05813942   0.85230875
 H  -1.90523081  -3.23710685   0.92677754
 H  -4.44301802   0.20633854   0.34377503
 H  -4.17017345  -2.26574655   0.53868222
 H  -2.45907806   1.70357112   0.54718106
 H   0.08027863  -1.73905560   1.12989914
 H  -0.70198824  -0.37918690  -1.64826213
Br   0.43798978   1.21134290   1.02411708
Br   3.57973761   2.78451466  -0.25244065
Al   4.19654144   0.61289573  -1.62971533
Br   2.71969518   1.79485540  -3.00058252
Br  -0.49526553  -0.44648504  -3.07464009
Br   3.79585080   2.77597718   2.16221595
Br   3.55369975  -1.15304262  -0.36087215
Br   6.33019528   0.70258543  -2.39897652
 20
 Energy -18491.19028216 Gradient 0.00069462
 C  -2.03569433  -2.15829914   0.83794993
 C  -3.46125763  -0.23215096   0.51420158
 C  -3.30425304  -1.61654371   0.61886755
 C  -2.35846214   0.61696300   0.63108900
 C  -0.92007718  -1.32489498   0.95774250
 C  -1.09853257   0.05714964   0.85487342
 H  -1.90495257  -3.24057028   0.91675772
 H  -4.45070641   0.19780751   0.33863346
 H  -4.17170250  -2.27426662   0.52602215
 H  -2.47146016   1.69975427   0.55145554
 H   0.07572158  -1.73784271   1.13006447
 H  -0.71172839  -0.39330699  -1.65016228
Br   0.42632198   1.21338403   1.03313266
Br   3.56119042   2.77629439  -0.25550616
Al   4.20266318   0.61608405  -1.62659028
Br   2.72900366   1.80294835  -3.00077591
Br  -0.50545700  -0.45394580  -3.07711829
Br   3.82498728   2.78209435   2.15576939
Br   3.55074403  -1.15313158  -0.36717109
Br   6.33902142   0.70484373  -2.38772557
 20
 Energy -18491.19077431 Gradient 0.00064334
 C  -2.03852709  -2.16217120   0.83064587
 C  -3.46843263  -0.23877269   0.50982698
 C  -3.30797790  -1.62309882   0.61012151
 C  -2.36824034   0.61288115   0.63254658
 C  -0.92542012  -1.32619100   0.95605184
 C  -1.10736669   0.05571586   0.85760869
 H  -1.90510214  -3.24436969   0.90613414
 H  -4.45856903   0.18912152   0.33311134
 H  -4.17341452  -2.28279113   0.51276527
 H  -2.48392583   1.69561940   0.55626847
 H   0.07101057  -1.73713175   1.12940739
 H  -0.72143623  -0.40652327  -1.65231129
Br   0.41405243   1.21547429   1.04275258
Br   3.54435804   2.76841853  -0.25814461
Al   4.20836713   0.61918454  -1.62387046
Br   2.73788473   1.81047059  -3.00135473
Br  -0.51577514  -0.46147094  -3.07937675
Br   3.85417958   2.78853695   2.14865027
Br   3.54750805  -1.15357538  -0.37417117
Br   6.34785216   0.70768239  -2.37560532
 20
 Energy -18491.19122643 Gradient 0.00059300
 C  -2.04138932  -2.16626139   0.82263257
 C  -3.47591372  -0.24578393   0.50535085
 C  -3.31180605  -1.63003005   0.60080539
 C  -2.37848144   0.60858232   0.63409936
 C  -0.93098286  -1.32751653   0.95404353
 C  -1.11661055   0.05423436   0.86030604
 H  -1.90496740  -3.24832765   0.89436444
 H  -4.46680795   0.17997332   0.32767502
 H  -4.17506445  -2.29186250   0.49861726
 H  -2.49715538   1.69126628   0.56154673
 H   0.06619071  -1.73621843   1.12858950
 H  -0.73148451  -0.41963755  -1.65390769
Br   0.40116041   1.21754263   1.05303468
Br   3.52958984   2.76113669  -0.26040130
Al   4.21358198   0.62203429  -1.62163024
Br   2.74627426   1.81729516  -3.00238717
Br  -0.52628505  -0.46910110  -3.08141760
Br   3.88336221   2.79521691   2.14098358
Br   3.54396378  -1.15439299  -0.38194763
Br   6.35665836   0.71118187  -2.36254161
 20
 Energy -18491.19164069 Gradient 0.00054402
 C  -2.04429260  -2.17056054   0.81381606
 C  -3.48368523  -0.25308365   0.50065428
 C  -3.31570659  -1.63723664   0.59074886
 C  -2.38920600   0.60402727   0.63597998
 C  -0.93673605  -1.32901659   0.95163759
 C  -1.12628087   0.05254208   0.86322686
 H  -1.90480199  -3.25250759   0.88147003
 H  -4.47535897   0.17041716   0.32196338
 H  -4.17670773  -2.30118873   0.48344460
 H  -2.51094025   1.68661092   0.56752677
 H   0.06116297  -1.73544582   1.12720716
 H  -0.74135073  -0.43314782  -1.65557778
Br   0.38763059   1.21961772   1.06401263
Br   3.51717111   2.75466930  -0.26238048
Al   4.21835768   0.62483860  -1.61980896
Br   2.75403769   1.82319307  -3.00388907
Br  -0.53702912  -0.47685956  -3.08322730
Br   3.91244595   2.80207778   2.13290566
Br   3.54014353  -1.15560785  -0.39054104
Br   6.36537789   0.71538419  -2.34856655
 20
 Energy -18491.19202107 Gradient 0.00049793
 C  -2.04724804  -2.17499888   0.80421258
 C  -3.49170571  -0.26062015   0.49575717
 C  -3.31970957  -1.64464811   0.58009567
 C  -2.40026085   0.59927793   0.63788180
 C  -0.94265582  -1.33060461   0.94888333
 C  -1.13627470   0.05076231   0.86621182
 H  -1.90449859  -3.25678816   0.86726843
 H  -4.48420586   0.16062779   0.31626129
 H  -4.17830829  -2.31079773   0.46737843
 H  -2.52523466   1.68178733   0.57389952
 H   0.05605698  -1.73472868   1.12532975
 H  -0.75065985  -0.44675607  -1.65658955
Br   0.37353885   1.22165249   1.07563845
Br   3.50724018   2.74918302  -0.26411971
Al   4.22270075   0.62750700  -1.61839523
Br   2.76108862   1.82804778  -3.00582988
Br  -0.54800931  -0.48475821  -3.08479792
Br   3.94126086   2.80903474   2.12455868
Br   3.53600415  -1.15721348  -0.40003071
Br   6.37404396   0.72032669  -2.33367297
 20
 Energy -18491.19236947 Gradient 0.00045853
 C  -2.05004522  -2.17955646   0.79387702
 C  -3.49988218  -0.26846274   0.49062653
 C  -3.32359289  -1.65232541   0.56865982
 C  -2.41169722   0.59434668   0.63999977
 C  -0.94862863  -1.33220315   0.94563511
 C  -1.14653935   0.04889532   0.86904360
 H  -1.90388087  -3.26116461   0.85222027
 H  -4.49321232   0.15041697   0.31030224
 H  -4.17969230  -2.32070518   0.45025508
 H  -2.54007181   1.67670179   0.58072013
 H   0.05083937  -1.73395725   1.12308583
 H  -0.76051481  -0.46091627  -1.65769197
Br   0.35898683   1.22371756   1.08788695
Br   3.49980810   2.74474463  -0.26567592
Al   4.22660485   0.62999287  -1.61735266
Br   2.76753652   1.83187915  -3.00814028
Br  -0.55920749  -0.49275999  -3.08609384
Br   3.96962804   2.81597008   2.11600870
Br   3.53151922  -1.15916817  -0.41033563
Br   6.38253510   0.72591824  -2.31798599
 20
 Energy -18491.19269158 Gradient 0.00042223
 C  -2.05251257  -2.18418402   0.78247946
 C  -3.50815873  -0.27655772   0.48558373
 C  -3.32730623  -1.66021873   0.55673998
 C  -2.42339948   0.58923124   0.64248690
 C  -0.95439015  -1.33378671   0.94155815
 C  -1.15692954   0.04702058   0.87185631
 H  -1.90266219  -3.26556340   0.83533684
 H  -4.50248352   0.13980068   0.30479609
 H  -4.18072181  -2.33094293   0.43242525
 H  -2.55547517   1.67143393   0.58872596
 H   0.04609401  -1.73298246   1.11930923
 H  -0.76941050  -0.47528870  -1.65811858
Br   0.34402858   1.22586797   1.10066905
Br   3.49473542   2.74130697  -0.26722762
Al   4.23015145   0.63220289  -1.61684907
Br   2.77334544   1.83472872  -3.01062932
Br  -0.57063568  -0.50086491  -3.08714857
Br   3.99747587   2.82282058   2.10740445
Br   3.52670531  -1.16138335  -0.42125742
Br   6.39085941   0.73206924  -2.30172734
 20
 Energy -18491.19298981 Gradient 0.00039029
 C  -2.05458266  -2.18880611   0.77010384
 C  -3.51633900  -0.28485055   0.48049142
 C  -3.33068419  -1.66822120   0.54401863
 C  -2.43514164   0.58395538   0.64516411
 C  -0.95993350  -1.33529882   0.93691586
 C  -1.16729775   0.04514760   0.87466487
 H  -1.90088319  -3.26991844   0.81720756
 H  -4.51166096   0.12902214   0.29955653
 H  -4.18131956  -2.34130523   0.41357185
 H  -2.57114598   1.66593443   0.59701594
 H   0.04139002  -1.73201488   1.11530796
 H  -0.77803136  -0.49045234  -1.65852961
Br   0.32884056   1.22815584   1.11392908
Br   3.49175083   2.73874713  -0.26882579
Al   4.23350534   0.63409671  -1.61662480
Br   2.77853965   1.83666231  -3.01332450
Br  -0.58222870  -0.50904317  -3.08796041
Br   4.02470085   2.82953157   2.09883503
Br   3.52152242  -1.16389266  -0.43269296
Br   6.39899166   0.73881141  -2.28500202
 20
 Energy -18491.19326269 Gradient 0.00036231
 C  -2.05624272  -2.19333738   0.75694741
 C  -3.52433749  -0.29315369   0.47503104
 C  -3.33371368  -1.67621092   0.53070402
 C  -2.44684219   0.57868545   0.64779119
 C  -0.96519595  -1.33672295   0.93181934
 C  -1.17756267   0.04331612   0.87738393
 H  -1.89852485  -3.27411532   0.79779183
 H  -4.52074246   0.11804513   0.29388338
 H  -4.18144573  -2.35168197   0.39386743
 H  -2.58672041   1.66042905   0.60594360
 H   0.03720692  -1.73075062   1.11038387
 H  -0.78630816  -0.50544469  -1.65843327
Br   0.31353589   1.23054097   1.12761904
Br   3.49039889   2.73692737  -0.27052183
Al   4.23670802   0.63600920  -1.61617430
Br   2.78328910   1.83778110  -3.01619869
Br  -0.59399317  -0.51729505  -3.08854160
Br   4.05131260   2.83610388   2.09026324
Br   3.51605621  -1.16663516  -0.44452321
Br   6.40693774   0.74593013  -2.26795547
 20
 Energy -18491.19352838 Gradient 0.00033578
 C  -2.05726839  -2.19776347   0.74276605
 C  -3.53207588  -0.30151725   0.46950685
 C  -3.33614442  -1.68418769   0.51648206
 C  -2.45849501   0.57341599   0.65083115
 C  -0.97003615  -1.33791628   0.92604766
 C  -1.18770548   0.04160887   0.88007862
 H  -1.89536791  -3.27816677   0.77700764
 H  -4.52958248   0.10700463   0.28846804
 H  -4.18085284  -2.36205284   0.37294242
 H  -2.60259875   1.65482335   0.61542729
 H   0.03339891  -1.72914767   1.10480501
 H  -0.79418887  -0.52174371  -1.65831801
Br   0.29813598   1.23306990   1.14170352
Br   3.49021877   2.73574796  -0.27224518
Al   4.23970513   0.63785472  -1.61596748
Br   2.78773099   1.83822947  -3.01911472
Br  -0.60593500  -0.52559314  -3.08893633
Br   4.07732397   2.84249948   2.08169127
Br   3.51057331  -1.16944656  -0.45663223
Br   6.41463562   0.75319880  -2.25068102
 20
 Energy -18491.19376576 Gradient 0.00031228
 C  -2.05734064  -2.20199604   0.72746403
 C  -3.53950653  -0.31017791   0.46406623
 C  -3.33782831  -1.69229708   0.50167154
 C  -2.47013983   0.56806954   0.65415147
 C  -0.97422721  -1.33878700   0.91949207
 C  -1.19763990   0.04011359   0.88272178
 H  -1.89081281  -3.28188451   0.75432255
 H  -4.53833538   0.09530842   0.28336421
 H  -4.17924496  -2.37269948   0.35109348
 H  -2.61884782   1.64906036   0.62606445
 H   0.03051170  -1.72695859   1.09791390
 H  -0.80192498  -0.53922786  -1.65792711
Br   0.28262728   1.23590010   1.15620577
Br   3.49094868   2.73501558  -0.27402694
Al   4.24251605   0.63929028  -1.61605244
Br   2.79191116   1.83831353  -3.02209769
Br  -0.61803407  -0.53398624  -3.08922961
Br   4.10271798   2.84870595   2.07311922
Br   3.50513613  -1.17235098  -0.46879522
Br   6.42210713   0.76058524  -2.23328401
 20
 Energy -18491.19398993 Gradient 0.00028881
 C  -2.05652534  -2.20615148   0.71125414
 C  -3.54655274  -0.31911317   0.45854433
 C  -3.33879145  -1.70056752   0.48628411
 C  -2.48162945   0.56258243   0.65770742
 C  -0.97772157  -1.33940347   0.91220579
 C  -1.20731893   0.03874685   0.88530394
 H  -1.88514175  -3.28546956   0.73047983
 H  -4.54670687   0.08329994   0.27840859
 H  -4.17677990  -2.38360646   0.32862059
 H  -2.63520198   1.64306405   0.63708755
 H   0.02834754  -1.72421567   1.09027851
 H  -0.80950564  -0.55805404  -1.65764004
Br   0.26701804   1.23906624   1.17106460
Br   3.49249022   2.73458170  -0.27580017
Al   4.24510997   0.64048405  -1.61635075
Br   2.79605913   1.83826907  -3.02508144
Br  -0.63032467  -0.54246790  -3.08943272
Br   4.12753425   2.85480236   2.06458166
Br   3.49966314  -1.17543916  -0.48102560
Br   6.42926759   0.76796709  -2.21588619
 20
 Energy -18491.19419369 Gradient 0.00026778
 C  -2.05484661  -2.20996103   0.69358705
 C  -3.55318743  -0.32805083   0.45309976
 C  -3.33897762  -1.70868341   0.46981412
 C  -2.49297472   0.55706315   0.66195285
 C  -0.98058480  -1.33971930   0.90403212
 C  -1.21665290   0.03752710   0.88803374
 H  -1.87823525  -3.28852958   0.70417355
 H  -4.55485658   0.07103614   0.27386289
 H  -4.17331638  -2.39434661   0.30448681
 H  -2.65175954   1.63690279   0.64991674
 H   0.02687867  -1.72141411   1.08116696
 H  -0.81683331  -0.57740803  -1.65727681
Br   0.25140362   1.24247287   1.18644626
Br   3.49450252   2.73439433  -0.27758431
Al   4.24769803   0.64192315  -1.61634994
Br   2.80009618   1.83794659  -3.02810050
Br  -0.64273250  -0.55103870  -3.08966076
Br   4.15176441   2.86078228   2.05614936
Br   3.49427667  -1.17853204  -0.49338035
Br   6.43616911   0.77513006  -2.19859892
 20
 Energy -18491.19438242 Gradient 0.00024707
 C  -2.05240391  -2.21337688   0.67392667
 C  -3.55976216  -0.33673796   0.44893941
 C  -3.33872071  -1.71644097   0.45297769
 C  -2.50421968   0.55154295   0.66776444
 C  -0.98265721  -1.33971752   0.89385832
 C  -1.22561333   0.03642794   0.89037951
 H  -1.87042367  -3.29112862   0.67480687
 H  -4.56312533   0.05909407   0.27213178
 H  -4.16937383  -2.40469419   0.27995799
 H  -2.66835761   1.63064858   0.66549205
 H   0.02638908  -1.71810816   1.06902031
 H  -0.82438710  -0.59855396  -1.65732774
Br   0.23582076   1.24602881   1.20232919
Br   3.49675996   2.73447511  -0.27934523
Al   4.25046903   0.64337521  -1.61631170
Br   2.80397905   1.83733913  -3.03107471
Br  -0.65529868  -0.55970070  -3.09001798
Br   4.17545901   2.86668611   2.04771237
Br   3.48908047  -1.18147620  -0.50568977
Br   6.44297893   0.78195837  -2.18150015
 20
 Energy -18491.19455399 Gradient 0.00022650
 C  -2.04895590  -2.21634120   0.65267972
 C  -3.56602839  -0.34564203   0.44558523
 C  -3.33769480  -1.72411285   0.43548857
 C  -2.51547920   0.54600631   0.67446436
 C  -0.98405383  -1.33922520   0.88271156
 C  -1.23440089   0.03557758   0.89325855
 H  -1.86107581  -3.29301729   0.64251363
 H  -4.57135558   0.04659326   0.27180130
 H  -4.16444426  -2.41496873   0.25445089
 H  -2.68550583   1.62416235   0.68314244
 H   0.02669637  -1.71429905   1.05524686
 H  -0.83179202  -0.62101781  -1.65759403
Br   0.22020372   1.24983756   1.21868742
Br   3.49919067   2.73468338  -0.28110251
Al   4.25328754   0.64474914  -1.61621388
Br   2.80784466   1.83670531  -3.03402618
Br  -0.66808216  -0.56848973  -3.09062178
Br   4.19863278   2.87253504   2.03930471
Br   3.48409997  -1.18436807  -0.51785533
Br   6.44969183   0.78844098  -2.16467131
 20
 Energy -18491.19470966 Gradient 0.00020721
 C  -2.04429775  -2.21903674   0.63057815
 C  -3.57177118  -0.35492817   0.44165691
 C  -3.33558975  -1.73188603   0.41703873
 C  -2.52666164   0.54028598   0.68148652
 C  -0.98466839  -1.33818999   0.87123064
 C  -1.24295884   0.03499001   0.89633816
 H  -1.85016007  -3.29444327   0.60908792
 H  -4.57907355   0.03343823   0.27075872
 H  -4.15813063  -2.42546278   0.22742879
 H  -2.70292394   1.61727641   0.70132598
 H   0.02808762  -1.70908146   1.04117663
 H  -0.83865037  -0.64514668  -1.65848487
Br   0.20441966   1.25400608   1.23581276
Br   3.50190100   2.73500580  -0.28283628
Al   4.25596422   0.64587783  -1.61644045
Br   2.81184002   1.83606609  -3.03697126
Br  -0.68105586  -0.57735555  -3.09159056
Br   4.22116164   2.87830999   2.03094342
Br   3.47938933  -1.18713537  -0.52965806
Br   6.45612126   0.79451680  -2.14819032
 20
 Energy -18491.19486094 Gradient 0.00018880
 C  -2.03846771  -2.22128452   0.60759109
 C  -3.57702854  -0.36454240   0.43796787
 C  -3.33251732  -1.73972323   0.39816641
 C  -2.53766770   0.53429959   0.68870345
 C  -0.98441085  -1.33660518   0.85903956
 C  -1.25115116   0.03460751   0.89927644
 H  -1.83760835  -3.29515558   0.57416631
 H  -4.58654679   0.01950517   0.27030198
 H  -4.15059698  -2.43613790   0.19992576
 H  -2.72061451   1.60988812   0.72030140
 H   0.03042375  -1.70326253   1.02595018
 H  -0.84518973  -0.66892035  -1.65988310
Br   0.18831487   1.25862739   1.25386466
Br   3.50437006   2.73565739  -0.28450205
Al   4.25822056   0.64705168  -1.61633510
Br   2.81561386   1.83574561  -3.03969907
Br  -0.69434830  -0.58636538  -3.09312096
Br   4.24305091   2.88413136   2.02269324
Br   3.47490427  -1.18983196  -0.54109725
Br   6.46354435   0.79941790  -2.13265635
 20
 Energy -18491.19496786 Gradient 0.00016892
 C  -2.03171245  -2.22313203   0.58428909
 C  -3.58179420  -0.37445704   0.43399104
 C  -3.32854057  -1.74746222   0.37852768
 C  -2.54851844   0.52809374   0.69643055
 C  -0.98353448  -1.33455359   0.84704715
 C  -1.25909369   0.03440526   0.90276107
 H  -1.82392508  -3.29523479   0.53879448
 H  -4.59351029   0.00510059   0.26945004
 H  -4.14188825  -2.44673616   0.17112024
 H  -2.73845233   1.60203769   0.74012190
 H   0.03341206  -1.69662363   1.01116386
 H  -0.85393419  -0.69318549  -1.66260928
Br   0.17203578   1.26359908   1.27277430
Br   3.50750473   2.73596514  -0.28617484
Al   4.26184546   0.64807240  -1.61690023
Br   2.82000515   1.83536553  -3.04239842
Br  -0.70781891  -0.59540703  -3.09544285
Br   4.26420649   2.88998824   2.01457084
Br   3.47107893  -1.19218325  -0.55219564
Br   6.46911996   0.80397894  -2.11740417
 20
 Energy -18491.19508981 Gradient 0.00015328
 C  -2.02354509  -2.22449480   0.56038830
 C  -3.58613090  -0.38484533   0.43068275
 C  -3.32348694  -1.75533828   0.35907224
 C  -2.55931135   0.52157432   0.70501655
 C  -0.98169770  -1.33185641   0.83481683
 C  -1.26677361   0.03441735   0.90671637
 H  -1.80825797  -3.29451445   0.50216247
 H  -4.60026422  -0.01027778   0.26956627
 H  -4.13177222  -2.45764549   0.14236298
 H  -2.75674972   1.59357690   0.76134352
 H   0.03757368  -1.68891081   0.99562438
 H  -0.86322526  -0.71809284  -1.66651580
Br   0.15554024   1.26893362   1.29249835
Br   3.51121714   2.73622082  -0.28790483
Al   4.26429399   0.64865291  -1.61720887
Br   2.82487575   1.83488699  -3.04563998
Br  -0.72135975  -0.60432544  -3.09875318
Br   4.28464075   2.89564573   2.00661187
Br   3.46747559  -1.19473706  -0.56254908
Br   6.47414044   0.80870133  -2.10256902
 20
 Energy -18491.19519639 Gradient 0.00013634
 C  -2.01409419  -2.22542683   0.53634456
 C  -3.59009448  -0.39585716   0.42876562
 C  -3.31745703  -1.76338983   0.34038615
 C  -2.57003481   0.51460060   0.71476921
 C  -0.97876760  -1.32847860   0.82181461
 C  -1.27403576   0.03461875   0.91087738
 H  -1.79104642  -3.29309143   0.46532512
 H  -4.60688456  -0.02677131   0.27187632
 H  -4.12047424  -2.46891389   0.11476241
 H  -2.77539905   1.58433017   0.78432534
 H   0.04305030  -1.68000175   0.97872836
 H  -0.87225196  -0.74273133  -1.67186204
Br   0.13875574   1.27479191   1.31312332
Br   3.51462639   2.73688057  -0.28968348
Al   4.26702426   0.64930417  -1.61743323
Br   2.82951198   1.83446647  -3.04873773
Br  -0.73520632  -0.61313491  -3.10333087
Br   4.30432279   2.90109208   1.99875776
Br   3.46410988  -1.19716373  -0.57228078
Br   6.48001824   0.81238283  -2.08864315
 20
 Energy -18491.19528415 Gradient 0.00011944
 C  -2.00279906  -2.22596706   0.51240082
 C  -3.59331534  -0.40794003   0.42730803
 C  -3.30978867  -1.77196460   0.32164704
 C  -2.58059878   0.50701108   0.72524785
 C  -0.97477859  -1.32438859   0.80974253
 C  -1.28092213   0.03510750   0.91575341
 H  -1.77106115  -3.29078570   0.42773846
 H  -4.61294401  -0.04496933   0.27456746
 H  -4.10700767  -2.48097812   0.08662338
 H  -2.79473888   1.57405959   0.80826411
 H   0.04973136  -1.66981905   0.96270061
 H  -0.88127211  -0.75831568  -1.67808840
Br   0.12165006   1.28130840   1.33480081
Br   3.51816247   2.73751155  -0.29155222
Al   4.27008368   0.64998057  -1.61760589
Br   2.83447600   1.83390186  -3.05173785
Br  -0.74922349  -0.62168015  -3.10949563
Br   4.32287222   2.90629146   1.99109051
Br   3.46125073  -1.19895021  -0.58125114
Br   6.48548484   0.81493930  -2.07559426
 20
 Energy -18491.19536412 Gradient 0.00010659
 C  -1.98897651  -2.22637856   0.48876346
 C  -3.59532078  -0.42149554   0.42585536
 C  -3.29985583  -1.78146702   0.30284314
 C  -2.59082675   0.49843472   0.73635969
 C  -0.96900109  -1.31952824   0.79815875
 C  -1.28723289   0.03569687   0.92166796
 H  -1.74778937  -3.28793418   0.39062857
 H  -4.61798111  -0.06552529   0.27700379
 H  -4.09062795  -2.49438575   0.05806431
 H  -2.81443292   1.56240729   0.83284139
 H   0.05846669  -1.65779820   0.94726154
 H  -0.89300384  -0.78519803  -1.68750808
Br   0.10413448   1.28871727   1.35746709
Br   3.52183968   2.73817182  -0.29346371
Al   4.27308472   0.65040776  -1.61783819
Br   2.83946060   1.83334148  -3.05473866
Br  -0.76317250  -0.62940983  -3.11728003
Br   4.33996244   2.91118283   1.98388859
Br   3.45859136  -1.20047197  -0.58903749
Br   6.49100754   0.81642455  -2.06383830
 20
 Energy -18491.19543527 Gradient 0.00009506
 C  -1.97246320  -2.22656761   0.46541220
 C  -3.59615751  -0.43667254   0.42513419
 C  -3.28762046  -1.79197247   0.28457352
 C  -2.60064014   0.48884707   0.74802794
 C  -0.96142861  -1.31395077   0.78708093
 C  -1.29277586   0.03645537   0.92788372
 H  -1.72086948  -3.28437639   0.35362803
 H  -4.62214983  -0.08864084   0.28043829
 H  -4.07133221  -2.50926394   0.03009998
 H  -2.83463809   1.54924791   0.85822533
 H   0.06923845  -1.64402306   0.93253787
 H  -0.90670658  -0.80472371  -1.69830793
Br   0.08625771   1.29699798   1.38088395
Br   3.52574154   2.73868081  -0.29534387
Al   4.27619462   0.65040728  -1.61830594
Br   2.84432975   1.83264376  -3.05744316
Br  -0.77676480  -0.63631870  -3.12675687
Br   4.35553947   2.91575871   1.97723493
Br   3.45626804  -1.20170588  -0.59569150
Br   6.49608660   0.81700926  -2.05353511
 20
 Energy -18491.19549962 Gradient 0.00008371
 C  -1.95354502  -2.22652334   0.44301914
 C  -3.59557532  -0.45312184   0.42429205
 C  -3.27306230  -1.80325354   0.26683410
 C  -2.60973936   0.47841051   0.75955022
 C  -0.95205889  -1.30760389   0.77677863
 C  -1.29741029   0.03735046   0.93436637
 H  -1.69094980  -3.28016979   0.31799189
 H  -4.62500122  -0.11382851   0.28335386
 H  -4.04919518  -2.52527502   0.00266715
 H  -2.85474361   1.53485205   0.88311019
 H   0.08191919  -1.62897336   0.91820906
 H  -0.91480484  -0.81502059  -1.70954098
Br   0.06803307   1.30625915   1.40517233
Br   3.52959263   2.73907167  -0.29722141
Al   4.27907514   0.65018835  -1.61845838
Br   2.84913124   1.83159749  -3.06010669
Br  -0.79014580  -0.64240946  -3.13801013
Br   4.36976418   2.91996987   1.97105817
Br   3.45436976  -1.20276535  -0.60082855
Br   6.50078304   0.81670860  -2.04482717
 20
 Energy -18491.19555274 Gradient 0.00007261
 C  -1.93213157  -2.22623774   0.42206130
 C  -3.59337876  -0.47082631   0.42442703
 C  -3.25628999  -1.81530942   0.25048396
 C  -2.61782575   0.46714599   0.77169005
 C  -0.94077402  -1.30061871   0.76754285
 C  -1.30088542   0.03838716   0.94177863
 H  -1.65801569  -3.27539731   0.28442748
 H  -4.62638233  -0.14098268   0.28720907
 H  -4.02435579  -2.54252138  -0.02279943
 H  -2.87450115   1.51919927   0.90833944
 H   0.09660071  -1.61253961   0.90529233
 H  -0.92067184  -0.83217212  -1.72366670
Br   0.05004776   1.31634625   1.42977458
Br   3.53320844   2.73935183  -0.29917810
Al   4.28203028   0.64970311  -1.61843281
Br   2.85386899   1.82994332  -3.06272938
Br  -0.80370017  -0.64698105  -3.15125391
Br   4.38246286   2.92375428   1.96524861
Br   3.45290017  -1.20342235  -0.60425401
Br   6.50505107   0.81529558  -2.03756846
 20
 Energy -18491.19560076 Gradient 0.00006286
 C  -1.90757830  -2.22563678   0.40163931
 C  -3.58974733  -0.49044988   0.42750767
 C  -3.23685352  -1.82845282   0.23635195
 C  -2.62507283   0.45459622   0.78601922
 C  -0.92699883  -1.29263041   0.75804004
 C  -1.30301549   0.03954997   0.94967774
 H  -1.62111199  -3.26962379   0.25042538
 H  -4.62672418  -0.17122458   0.29524494
 H  -3.99637571  -2.56132220  -0.04554864
 H  -2.89418919   1.50167111   0.93628196
 H   0.11425848  -1.59370734   0.89057780
 H  -0.93146607  -0.84507131  -1.73970746
Br   0.03276902   1.32725035   1.45377106
Br   3.53682460   2.73964549  -0.30131867
Al   4.28458574   0.64891690  -1.61801224
Br   2.85801212   1.82751592  -3.06514318
Br  -0.81729583  -0.64967433  -3.16624840
Br   4.39345441   2.92705009   1.95990925
Br   3.45175648  -1.20406186  -0.60615011
Br   6.50887426   0.81293949  -2.03141570
 20
 Energy -18491.19564295 Gradient 0.00005601
 C  -1.87954699  -2.22463852   0.38090190
 C  -3.58443471  -0.51232867   0.43280981
 C  -3.21434868  -1.84284292   0.22325364
 C  -2.63140164   0.44047782   0.80220177
 C  -0.91056289  -1.28359412   0.74774237
 C  -1.30367923   0.04080754   0.95767141
 H  -1.57972538  -3.26277320   0.21576269
 H  -4.62577220  -0.20502191   0.30676778
 H  -3.96468073  -2.58193160  -0.06689370
 H  -2.91399748   1.48180162   0.96700193
 H   0.13485048  -1.57276718   0.87394285
 H  -0.94429453  -0.85750122  -1.75726727
Br   0.01611921   1.33911679   1.47666291
Br   3.54015284   2.73941670  -0.30323909
Al   4.28692428   0.64743558  -1.61794192
Br   2.86138506   1.82456613  -3.06707749
Br  -0.83024115  -0.65047884  -3.18223756
Br   4.40237671   2.93006252   1.95539369
Br   3.45096555  -1.20470573  -0.60669201
Br   6.51211675   0.80989209  -2.02658959
 20
 Energy -18491.1956867 Gradient 0.00005333
 C  -1.84872925  -2.22347650   0.36114447
 C  -3.57708965  -0.53580125   0.43813145
 C  -3.18913578  -1.85825753   0.21092490
 C  -2.63645640   0.42531697   0.81781050
 C  -0.89205718  -1.27377199   0.73800067
 C  -1.30304245   0.04219313   0.96548950
 H  -1.53507604  -3.25529091   0.18252179
 H  -4.62284612  -0.24135420   0.31811010
 H  -3.92975588  -2.60396116  -0.08714090
 H  -2.93311321   1.46042678   0.99648631
 H   0.15766197  -1.54975156   0.85780939
 H  -0.95761132  -0.86496769  -1.77539162
Br  -0.00024056   1.35198661   1.49859182
Br   3.54259867   2.73889620  -0.30500406
Al   4.28877108   0.64568875  -1.61718033
Br   2.86443634   1.82068323  -3.06894333
Br  -0.84209537  -0.64952154  -3.19901539
Br   4.40935181   2.93268823   1.95145924
Br   3.45083221  -1.20552349  -0.60543218
Br   6.51465092   0.80631924  -2.02310770
 20
 Energy -18491.19572057 Gradient 0.00004948
 C  -1.81648286  -2.22149774   0.34202907
 C  -3.56828397  -0.55948839   0.44416487
 C  -3.16241640  -1.87340719   0.19964364
 C  -2.64015276   0.40995493   0.83346537
 C  -0.87222695  -1.26315417   0.72824321
 C  -1.30111899   0.04389727   0.97300522
 H  -1.48890337  -3.24659854   0.15007893
 H  -4.61838295  -0.27829863   0.33043397
 H  -3.89321989  -2.62579053  -0.10578194
 H  -2.95088542   1.43847008   1.02581415
 H   0.18162846  -1.52582042   0.84151620
 H  -0.96823489  -0.87282227  -1.79448982
Br  -0.01579037   1.36543986   1.51960557
Br   3.54459175   2.73800352  -0.30684374
Al   4.29042586   0.64341747  -1.61617268
Br   2.86652526   1.81601183  -3.07018697
Br  -0.85328311  -0.64693825  -3.21656501
Br   4.41484571   2.93494176   1.94784321
Br   3.45128800  -1.20677861  -0.60309937
Br   6.51668364   0.80240630  -2.02031231
 20
 Energy -18491.19575796 Gradient 0.00004552
 C  -1.78267912  -2.21853871   0.32272488
 C  -3.55827585  -0.58390570   0.45208912
 C  -3.13420427  -1.88851617   0.18953162
 C  -2.64288826   0.39403806   0.85034729
 C  -0.85109509  -1.25136689   0.71770676
 C  -1.29816225   0.04598438   0.98043845
 H  -1.44089396  -3.23630928   0.11694271
 H  -4.61279162  -0.31672441   0.34572547
 H  -3.85502460  -2.64768470  -0.12274537
 H  -2.96794209   1.41536335   1.05683090
 H   0.20697069  -1.49986437   0.82341752
 H  -0.97529958  -0.87773942  -1.81372961
Br  -0.03034103   1.37935704   1.53932341
Br   3.54628946   2.73634618  -0.30829544
Al   4.29202508   0.64062579  -1.61535421
Br   2.86771070   1.81102047  -3.07062845
Br  -0.86435030  -0.64274321  -3.23461174
Br   4.41945098   2.93691935   1.94482909
Br   3.45158471  -1.20835966  -0.60054943
Br   6.51858317   0.79803685  -2.01820781
 20
 Energy -18491.19579244 Gradient 0.00004359
 C  -1.74711961  -2.21530259   0.30502619
 C  -3.54667905  -0.60928880   0.46029814
 C  -3.10409739  -1.90417246   0.18084266
 C  -2.64444652   0.37758761   0.86655086
 C  -0.82860985  -1.23884600   0.70770848
 C  -1.29413880   0.04838179   0.98723998
 H  -1.39089573  -3.22543736   0.08638013
 H  -4.60552156  -0.35682150   0.36119314
 H  -3.81463127  -2.67047882  -0.13752115
 H  -2.98402212   1.39137623   1.08638954
 H   0.23357369  -1.47240797   0.80590180
 H  -0.98479761  -0.88250690  -1.83337986
Br  -0.04441732   1.39414758   1.55734586
Br   3.54747921   2.73437444  -0.30932603
Al   4.29316441   0.63764794  -1.61411787
Br   2.86839124   1.80533848  -3.07091986
Br  -0.87543023  -0.63704079  -3.25263771
Br   4.42338159   2.93828214   1.94229619
Br   3.45253417  -1.21038392  -0.59729747
Br   6.51979699   0.79353927  -2.01675906
 20
 Energy -18491.19582692 Gradient 0.00004204
 C  -1.71044129  -2.21171105   0.28823978
 C  -3.53400608  -0.63567295   0.46910197
 C  -3.07273832  -1.92032795   0.17346154
 C  -2.64520772   0.36050850   0.88233774
 C  -0.80532839  -1.22560394   0.69771124
 C  -1.28946445   0.05098297   0.99346661
 H  -1.33969961  -3.21386401   0.05722748
 H  -4.59706151  -0.39858127   0.37747810
 H  -3.77274073  -2.69412778  -0.15007819
 H  -2.99939836   1.36643630   1.11488599
 H   0.26085137  -1.44362639   0.78810290
 H  -0.99316354  -0.88619292  -1.85228982
Br  -0.05810930   1.40964741   1.57315521
Br   3.54791427   2.73197395  -0.31018229
Al   4.29424347   0.63453450  -1.61284271
Br   2.86808663   1.79870410  -3.07077415
Br  -0.88660051  -0.63027013  -3.26997220
Br   4.42656461   2.93916903   1.93994986
Br   3.45492842  -1.21298568  -0.59330564
Br   6.52083308   0.78987867  -2.01566621
 20
 Energy -18491.19585825 Gradient 0.00004274
 C  -1.67342656  -2.20737862   0.27170325
 C  -3.52061008  -0.66229451   0.47868555
 C  -3.04079441  -1.93626696   0.16685222
 C  -2.64537542   0.34321086   0.89826303
 C  -0.78176654  -1.21162150   0.68729031
 C  -1.28438569   0.05387787   0.99912920
 H  -1.28823171  -3.20112038   0.02828779
 H  -4.58772121  -0.44098624   0.39500646
 H  -3.73020523  -2.71749062  -0.16154387
 H  -3.01411080   1.34085445   1.14355429
 H   0.28821571  -1.41371580   0.76941837
 H  -1.00196841  -0.88113206  -1.86968744
Br  -0.07163597   1.42562656   1.58743437
Br   3.54813103   2.72919466  -0.31081085
Al   4.29538501   0.63107825  -1.61120678
Br   2.86728289   1.79135625  -3.07018123
Br  -0.89762696  -0.62283111  -3.28709906
Br   4.42933237   2.93994827   1.93784382
Br   3.45779663  -1.21599867  -0.58889711
Br   6.52172605   0.78643702  -2.01489356
 20
 Energy -18491.19589252 Gradient 0.00004141
 C  -1.63691107  -2.20179382   0.25506795
 C  -3.50694311  -0.68845767   0.48973684
 C  -3.00909592  -1.95129523   0.16141065
 C  -2.64500569   0.32618998   0.91482837
 C  -0.75845981  -1.19653494   0.67595377
 C  -1.27904283   0.05735822   1.00437333
 H  -1.23763994  -3.18677048  -0.00105516
 H  -4.57790446  -0.48317203   0.41493113
 H  -3.68812000  -2.73985716  -0.17108512
 H  -3.02786256   1.31520299   1.17309829
 H   0.31513094  -1.38250116   0.74880668
 H  -1.00982740  -0.87937071  -1.88794556
Br  -0.08463889   1.44191583   1.60043326
Br   3.54786720   2.72578232  -0.31113036
Al   4.29645216   0.62719120  -1.60938585
Br   2.86591281   1.78334119  -3.06906930
Br  -0.90864798  -0.61464076  -3.30445082
Br   4.43187316   2.94057539   1.93595864
Br   3.46157821  -1.21983783  -0.58414566
Br   6.52245701   0.78365246  -2.01437672
 20
 Energy -18491.19592448 Gradient 0.00004031
 C  -1.60039003  -2.19555420   0.23864935
 C  -3.49249864  -0.71438627   0.50061095
 C  -2.97700595  -1.96578319   0.15606102
 C  -2.64380244   0.30919659   0.93095349
 C  -0.73513053  -1.18100675   0.66456109
 C  -1.27324660   0.06100316   1.00910302
 H  -1.18739192  -3.17163759  -0.02954700
 H  -4.56700061  -0.52520156   0.43458977
 H  -3.64567908  -2.76147568  -0.18042138
 H  -3.04047127   1.28932726   1.20194521
 H   0.34173883  -1.35076903   0.72825765
 H  -1.01784541  -0.88412780  -1.90719423
Br  -0.09696654   1.45815944   1.61201344
Br   3.54663395   2.72163697  -0.31096876
Al   4.29773415   0.62326037  -1.60738971
Br   2.86397064   1.77443230  -3.06765329
Br  -0.92039362  -0.60544972  -3.32137463
Br   4.43394010   2.94086334   1.93425540
Br   3.46699116  -1.22427153  -0.57904416
Br   6.52314741   0.78223260  -2.01410182
 20
 Energy -18491.19595732 Gradient 0.00004151
 C  -1.56353533  -2.18920859   0.22246883
 C  -3.47709559  -0.74082146   0.51074209
 C  -2.94418693  -1.98049518   0.15071722
 C  -2.64182056   0.29173844   0.94588042
 C  -0.71164307  -1.16532043   0.65299268
 C  -1.26707270   0.06450731   1.01305377
 H  -1.13695823  -3.15607752  -0.05769488
 H  -4.55483700  -0.56801257   0.45333841
 H  -3.60234286  -2.78339909  -0.18935809
 H  -3.05214499   1.26279496   1.22903950
 H   0.36822613  -1.31851430   0.70755268
 H  -1.02675732  -0.88266507  -1.92476018
Br  -0.10910959   1.47423511   1.62232905
Br   3.54520939   2.71741305  -0.31049289
Al   4.29912463   0.61947038  -1.60545094
Br   2.86136698   1.76508849  -3.06581097
Br  -0.93265621  -0.59576669  -3.33758410
Br   4.43562186   2.94088450   1.93294650
Br   3.47326306  -1.22863150  -0.57375697
Br   6.52397610   0.78124084  -2.01416942
 20
 Energy -18491.19599352 Gradient 0.00004317
 C  -1.52701477  -2.18222490   0.20667087
 C  -3.46116909  -0.76669934   0.52034412
 C  -2.91128639  -1.99447555   0.14541815
 C  -2.63925585   0.27463109   0.96002807
 C  -0.68842612  -1.14920816   0.64150459
 C  -1.26073348   0.06827760   1.01643655
 H  -1.08727995  -3.13987582  -0.08468596
 H  -4.54181538  -0.61020338   0.47126242
 H  -3.55897498  -2.80443898  -0.19802331
 H  -3.06284981   1.23646435   1.25490472
 H   0.39407335  -1.28593281   0.68738364
 H  -1.03768905  -0.88374590  -1.94262257
Br  -0.12120028   1.49044673   1.63177766
Br   3.54362827   2.71305080  -0.31000356
Al   4.30080696   0.61572348  -1.60347316
Br   2.85823842   1.75512605  -3.06375663
Br  -0.94523441  -0.58609623  -3.35347939
Br   4.43736469   2.94069155   1.93150756
Br   3.48007641  -1.23287057  -0.56771026
Br   6.52495318   0.78050786  -2.01433946
 20
 Energy -18491.1960263 Gradient 0.00004497
 C  -1.49162504  -2.17444881   0.19089130
 C  -3.44500991  -0.79149276   0.52981052
 C  -2.87900546  -2.00729289   0.14012404
 C  -2.63612660   0.25816377   0.97384279
 C  -0.66598221  -1.13278404   0.62988340
 C  -1.25429533   0.07229411   1.01954089
 H  -1.03930169  -3.12270482  -0.11176390
 H  -4.52820829  -0.65108382   0.48911259
 H  -3.51652763  -2.82391146  -0.20656524
 H  -3.07221315   1.21074029   1.28027745
 H   0.41878272  -1.25353644   0.66707340
 H  -1.04396330  -0.87744535  -1.95912637
Br  -0.13264713   1.50629289   1.64054975
Br   3.54188570   2.70835477  -0.30951743
Al   4.30255466   0.61154295  -1.60090294
Br   2.85490449   1.74416575  -3.06124323
Br  -0.95835217  -0.57598229  -3.36957889
Br   4.43906640   2.94078752   1.93006541
Br   3.48748902  -1.23757736  -0.56118800
Br   6.52582371   0.78056237  -2.01463795
 20
 Energy -18491.19605963 Gradient 0.00004246
 C  -1.45713453  -2.16611454   0.17488855
 C  -3.42870748  -0.81571490   0.53933951
 C  -2.84724270  -2.01933673   0.13487699
 C  -2.63252543   0.24188034   0.98747008
 C  -0.64414926  -1.11618229   0.61779069
 C  -1.24778549   0.07633842   1.02215725
 H  -0.99276251  -3.10486411  -0.13901363
 H  -4.51413469  -0.69119843   0.50722416
 H  -3.47482003  -2.84232638  -0.21489988
 H  -3.08068939   1.18501665   1.30548083
 H   0.44255225  -1.22110330   0.64626902
 H  -1.05140360  -0.87069408  -1.97589255
Br  -0.14357222   1.52161045   1.64855755
Br   3.53976613   2.70323607  -0.30864483
Al   4.30461017   0.60717156  -1.59811669
Br   2.85120803   1.73272997  -3.05807155
Br  -0.97174823  -0.56496419  -3.38581932
Br   4.44056486   2.94136616   1.92880949
Br   3.49563477  -1.24293203  -0.55476507
Br   6.52679658   0.78098335  -2.01503707
 20
 Energy -18491.19609387 Gradient 0.00004241
 C  -1.42304084  -2.15713847   0.15855999
 C  -3.41198963  -0.83933781   0.54718545
 C  -2.81545114  -2.03061338   0.12834621
 C  -2.62857960   0.22584413   0.99981785
 C  -0.62279301  -1.09932491   0.60592380
 C  -1.24135323   0.08048804   1.02444715
 H  -0.94687240  -3.08625210  -0.16621606
 H  -4.49931686  -0.73059395   0.52297896
 H  -3.43302261  -2.85969189  -0.22485314
 H  -3.08852757   1.15943979   1.32896628
 H   0.46551414  -1.18862278   0.62636280
 H  -1.06063232  -0.86792653  -1.99329345
Br  -0.15465262   1.53668029   1.65633373
Br   3.53780804   2.69800322  -0.30768214
Al   4.30658310   0.60243607  -1.59528615
Br   2.84747919   1.72086567  -3.05481697
Br  -0.98535547  -0.55354323  -3.40163171
Br   4.44209833   2.94196327   1.92763056
Br   3.50416425  -1.24819842  -0.54758518
Br   6.52766368   0.78142767  -2.01587545
 20
 Energy -18491.19613023 Gradient 0.00004257
 C  -1.38948147  -2.14798068   0.14259239
 C  -3.39500551  -0.86236622   0.55337111
 C  -2.78378722  -2.04135469   0.12118713
 C  -2.62433672   0.21016671   1.01052958
 C  -0.60193936  -1.08254206   0.59436136
 C  -1.23504584   0.08466824   1.02607061
 H  -0.90184448  -3.06754730  -0.19225001
 H  -4.48390211  -0.76911117   0.53621231
 H  -3.39134240  -2.87633881  -0.23547594
 H  -3.09576612   1.13425713   1.35010322
 H   0.48764991  -1.15648849   0.60757152
 H  -1.06970055  -0.86331391  -2.00996232
Br  -0.16587909   1.55133931   1.66388967
Br   3.53564917   2.69269018  -0.30662590
Al   4.30873118   0.59806916  -1.59263980
Br   2.84315533   1.70851837  -3.05144484
Br  -0.99931086  -0.54192010  -3.41701030
Br   4.44381755   2.94247595   1.92632831
Br   3.51379546  -1.25334289  -0.53983409
Br   6.52858935   0.78218729  -2.01689440
 20
 Energy -18491.19616406 Gradient 0.00004324
 C  -1.35629638  -2.13872900   0.12732652
 C  -3.37769374  -0.88489891   0.55821172
 C  -2.75211773  -2.05176299   0.11378026
 C  -2.61986111   0.19484864   1.01977003
 C  -0.58155828  -1.06576159   0.58342493
 C  -1.22885963   0.08893439   1.02727936
 H  -0.85739829  -3.04880876  -0.21677054
 H  -4.46787740  -0.80696830   0.54737673
 H  -3.34963432  -2.89255299  -0.24618954
 H  -3.10250977   1.10954527   1.36888895
 H   0.50903063  -1.12465333   0.59029780
 H  -1.07819976  -0.85922747  -2.02639517
Br  -0.17734610   1.56587970   1.67089178
Br   3.53305134   2.68708217  -0.30534797
Al   4.31112411   0.59359119  -1.58973076
Br   2.83869706   1.69599413  -3.04760005
Br  -1.01362353  -0.53010925  -3.43199510
Br   4.44563262   2.94301820   1.92500505
Br   3.52435094  -1.25863170  -0.53190763
Br   6.52963907   0.78328505  -2.01834868
 20
 Energy -18491.19619714 Gradient 0.00004272
 C  -1.32342120  -2.12954983   0.11318757
 C  -3.36012390  -0.90685981   0.56125246
 C  -2.72039022  -2.06182544   0.10603320
 C  -2.61524699   0.18003958   1.02709083
 C  -0.56158402  -1.04918242   0.57351788
 C  -1.22287841   0.09333512   1.02791062
 H  -0.81344554  -3.03034020  -0.23906175
 H  -4.45131273  -0.84396329   0.55559002
 H  -3.30776696  -2.90830660  -0.25729294
 H  -3.10896659   1.08552500   1.38463900
 H   0.52973723  -1.09336797   0.57530745
 H  -1.08282678  -0.84907453  -2.04070786
Br  -0.18915111   1.58041136   1.67725942
Br   3.53075262   2.68130118  -0.30390868
Al   4.31367185   0.58891521  -1.58673492
Br   2.83387650   1.68294173  -3.04330386
Br  -1.02797158  -0.51845008  -3.44638650
Br   4.44753423   2.94371929   1.92388077
Br   3.53535799  -1.26430471  -0.52390568
Br   6.53055834   0.78524874  -2.02030481
 20
 Energy -18491.19622848 Gradient 0.00004280
 C  -1.29161091  -2.12009410   0.09906398
 C  -3.34267030  -0.92773763   0.56326154
 C  -2.68941150  -2.07105872   0.09788149
 C  -2.61046912   0.16589022   1.03336340
 C  -0.54240892  -1.03268710   0.56356032
 C  -1.21702931   0.09778021   1.02813797
 H  -0.77102141  -3.01173878  -0.26088503
 H  -4.43461682  -0.87940356   0.56236244
 H  -3.26688705  -2.92296093  -0.26863810
 H  -3.11476130   1.06234538   1.39882702
 H   0.54940799  -1.06274668   0.56073645
 H  -1.08900196  -0.84305096  -2.05548101
Br  -0.20084532   1.59451786   1.68310844
Br   3.52808838   2.67527021  -0.30216164
Al   4.31613414   0.58418072  -1.58360539
Br   2.82826676   1.66894731  -3.03854957
Br  -1.04227304  -0.50668117  -3.46012781
Br   4.44975349   2.94456511   1.92266311
Br   3.54769020  -1.27033391  -0.51587442
Br   6.53132638   0.78853918  -2.02265935
 20
 Energy -18491.19626285 Gradient 0.00004191
 C  -1.26003091  -2.10990374   0.08367021
 C  -3.32506871  -0.94868865   0.56496663
 C  -2.65835697  -2.07968810   0.08858115
 C  -2.60567797   0.15131890   1.03982054
 C  -0.52359139  -1.01583955   0.55287560
 C  -1.21142187   0.10207447   1.02815876
 H  -0.72896967  -2.99196491  -0.28452101
 H  -4.41755944  -0.91520179   0.56901549
 H  -3.22592635  -2.93672944  -0.28148443
 H  -3.12040629   1.03827214   1.41379518
 H   0.56852354  -1.03151895   0.54523948
 H  -1.09633776  -0.83547815  -2.06973533
Br  -0.21265628   1.60804586   1.68896090
Br   3.52515427   2.66901323  -0.30027393
Al   4.31910901   0.57976719  -1.58066890
Br   2.82220623   1.65499550  -3.03339903
Br  -1.05634532  -0.49489179  -3.47361760
Br   4.45217470   2.94558014   1.92137564
Br   3.56022389  -1.27607054  -0.50768384
Br   6.53223341   0.79180253  -2.02526212
 20
 Energy -18491.19628972 Gradient 0.00004331
 C  -1.22590083  -2.10040869   0.06945964
 C  -3.30612761  -0.97231961   0.56451159
 C  -2.62452133  -2.09023253   0.07859342
 C  -2.60097450   0.13491786   1.04438483
 C  -0.50382271  -0.99886782   0.54322039
 C  -1.20614132   0.10585655   1.02783243
 H  -0.68337426  -2.97252362  -0.30569848
 H  -4.39896037  -0.95462098   0.57221326
 H  -3.18079595  -2.95303147  -0.29524727
 H  -3.12716313   1.01192144   1.42582956
 H   0.58837553  -0.99930242   0.53211278
 H  -1.10122983  -0.83258754  -2.08401617
Br  -0.22626182   1.62155310   1.69483596
Br   3.52232245   2.66320721  -0.29835362
Al   4.32170150   0.57576523  -1.57791052
Br   2.81648942   1.64218567  -3.02845677
Br  -1.06931502  -0.48371815  -3.48612894
Br   4.45449372   2.94655233   1.92019881
Br   3.57200804  -1.28116101  -0.50003731
Br   6.53312809   0.79466643  -2.02772704
 20
 Energy -18491.19632921 Gradient 0.00004948
 C  -1.19338944  -2.09193171   0.05717670
 C  -3.28680311  -0.99381580   0.56314538
 C  -2.59207872  -2.10057752   0.07009379
 C  -2.59512059   0.12012927   1.04662804
 C  -0.48460533  -0.98327020   0.53459429
 C  -1.20012368   0.10959227   1.02658142
 H  -0.64018267  -2.95490403  -0.32353029
 H  -4.37976071  -0.99051492   0.57379097
 H  -3.13797534  -2.96883221  -0.30638182
 H  -3.13191186   0.98817612   1.43374771
 H   0.60749018  -0.96969399   0.52064475
 H  -1.10533161  -0.82555214  -2.09743543
Br  -0.23978308   1.63524404   1.69943434
Br   3.51930029   2.65732164  -0.29647666
Al   4.32450718   0.57152465  -1.57471450
Br   2.81107988   1.62799945  -3.02368730
Br  -1.08295520  -0.47197109  -3.49856428
Br   4.45679179   2.94766970   1.91882418
Br   3.58442002  -1.28644673  -0.49169535
Br   6.53403500   0.79805040  -2.02950139
 20
 Energy -18491.19635696 Gradient 0.00003893
 C  -1.16344587  -2.08268173   0.04552125
 C  -3.26890599  -1.01196888   0.56039610
 C  -2.56193340  -2.10819955   0.06117101
 C  -2.58960353   0.10802003   1.04736380
 C  -0.46702003  -0.96774262   0.52647382
 C  -1.19459030   0.11421549   1.02461359
 H  -0.60063645  -2.93735119  -0.33984478
 H  -4.36179708  -1.02179962   0.57319661
 H  -3.09814964  -2.98135179  -0.31789104
 H  -3.13593154   0.96790680   1.43932575
 H   0.62481948  -0.94144289   0.51052711
 H  -1.11100118  -0.82064960  -2.11134700
Br  -0.25135942   1.64838438   1.70248444
Br   3.51624866   2.65070866  -0.29444769
Al   4.32767927   0.56656554  -1.57115019
Br   2.80492205   1.61247681  -3.01792580
Br  -1.09807695  -0.45919520  -3.51060395
Br   4.45928023   2.94917386   1.91731260
Br   3.59826688  -1.29225276  -0.48208762
Br   6.53496969   0.80172783  -2.03204930
 20
 Energy -18491.19638763 Gradient 0.00003948
 C  -1.13394419  -2.07291067   0.03244409
 C  -3.25084952  -1.02945955   0.55628088
 C  -2.53200321  -2.11489787   0.05040324
 C  -2.58378344   0.09602237   1.04743720
 C  -0.44969949  -0.95228937   0.51769870
 C  -1.18895521   0.11867856   1.02220131
 H  -0.56178008  -2.91902286  -0.35802569
 H  -4.34352572  -1.05217015   0.57100646
 H  -3.05866449  -2.99238974  -0.33203245
 H  -3.13941014   0.94759186   1.44445936
 H   0.64175819  -0.91371897   0.50011767
 H  -1.11693728  -0.81334385  -2.12369512
Br  -0.26269833   1.66091799   1.70526707
Br   3.51344723   2.64402866  -0.29215752
Al   4.33068391   0.56144060  -1.56743917
Br   2.79819360   1.59707314  -3.01133292
Br  -1.11327545  -0.44646792  -3.52161498
Br   4.46214824   2.95095632   1.91598506
Br   3.61261264  -1.29821860  -0.47203632
Br   6.53530800   0.80558119  -2.03608916
 20
 Energy -18491.19641756 Gradient 0.00003808
 C  -1.10491567  -2.06315430   0.01965017
 C  -3.23281025  -1.04579502   0.55050643
 C  -2.50244681  -2.12086064   0.03893790
 C  -2.57776530   0.08483743   1.04592155
 C  -0.43270180  -0.93718937   0.50923125
 C  -1.18327477   0.12318389   1.01923967
 H  -0.52371247  -2.90111247  -0.37503734
 H  -4.32514143  -1.08076683   0.56632949
 H  -3.01970322  -3.00239890  -0.34699489
 H  -3.14239888   0.92838281   1.44734197
 H   0.65825570  -0.88683702   0.49076915
 H  -1.12211522  -0.80631940  -2.13620997
Br  -0.27367209   1.67282969   1.70802177
Br   3.51044362   2.63744061  -0.28976441
Al   4.33362711   0.55654805  -1.56355267
Br   2.79105907   1.58088754  -3.00468337
Br  -1.12857605  -0.43349212  -3.53255874
Br   4.46534805   2.95299876   1.91442177
Br   3.62717533  -1.30385544  -0.46169248
Br   6.53561234   0.80943775  -2.03980653
 20
 Energy -18491.19644815 Gradient 0.00003745
 C  -1.07746570  -2.05317097   0.00609305
 C  -3.21537550  -1.05991656   0.54269018
 C  -2.47435438  -2.12509177   0.02570194
 C  -2.57157828   0.07493555   1.04306901
 C  -0.41647143  -0.92290667   0.50106093
 C  -1.17752741   0.12748395   1.01602981
 H  -0.48791732  -2.88336996  -0.39260889
 H  -4.30728361  -1.10606406   0.55880854
 H  -2.98283454  -3.00997285  -0.36424126
 H  -3.14452333   0.91093432   1.44849423
 H   0.67392386  -0.86188963   0.48257916
 H  -1.12988318  -0.80189541  -2.14932673
Br  -0.28374115   1.68365359   1.71087750
Br   3.50733001   2.63075281  -0.28735744
Al   4.33655453   0.55139790  -1.55954323
Br   2.78357375   1.56416159  -2.99752659
Br  -1.14394203  -0.42018089  -3.54325830
Br   4.46877154   2.95543564   1.91260337
Br   3.64212715  -1.30964248  -0.45091214
Br   6.53566126   0.81382073  -2.04363428
 20
 Energy -18491.19647474 Gradient 0.00003655
 C  -1.05158073  -2.04311753  -0.00755545
 C  -3.19868530  -1.07210923   0.53328484
 C  -2.44777523  -2.12802363   0.01149077
 C  -2.56539452   0.06629527   1.03887592
 C  -0.40108290  -0.90914740   0.49279750
 C  -1.17185549   0.13178223   1.01231813
 H  -0.45424009  -2.86602551  -0.40981370
 H  -4.29012375  -1.12842070   0.54903773
 H  -2.94804122  -3.01577646  -0.38254912
 H  -3.14605202   0.89512423   1.44800824
 H   0.68873389  -0.83841403   0.47492884
 H  -1.13604290  -0.79574442  -2.16208977
Br  -0.29268020   1.69318833   1.71418472
Br   3.50420498   2.62411262  -0.28483172
Al   4.33928406   0.54635511  -1.55551741
Br   2.77565483   1.54719114  -2.99020997
Br  -1.15906124  -0.40664724  -3.55386799
Br   4.47240430   2.95817713   1.91066715
Br   3.65714329  -1.31507551  -0.43952582
Br   6.53533887   0.81807943  -2.04803058
 20
 Energy -18491.19650122 Gradient 0.00003617
 C  -1.02555716  -2.03404533  -0.01956731
 C  -3.18181267  -1.08355385   0.52150742
 C  -2.42102440  -2.13104778  -0.00306078
 C  -2.55907649   0.05830444   1.03231847
 C  -0.38564203  -0.89646539   0.48614547
 C  -1.16608395   0.13586173   1.00821662
 H  -0.42048983  -2.85024824  -0.42391406
 H  -4.27274308  -1.14929908   0.53533071
 H  -2.91302714  -3.02159849  -0.40118516
 H  -3.14744407   0.88063478   1.44356180
 H   0.70355108  -0.81670237   0.47027366
 H  -1.14394722  -0.79299337  -2.17533801
Br  -0.30153757   1.70224261   1.71716888
Br   3.50090976   2.61739834  -0.28200386
Al   4.34179564   0.54121092  -1.55139210
Br   2.76742221   1.53047958  -2.98234666
Br  -1.17377605  -0.39294611  -3.56390609
Br   4.47623372   2.96101500   1.90881988
Br   3.67241634  -1.32064761  -0.42852358
Br   6.53453069   0.82274190  -2.05289247
 20
 Energy -18491.19652401 Gradient 0.00003556
 C  -0.99906684  -2.02518251  -0.03149516
 C  -3.16461268  -1.09449673   0.50742568
 C  -2.39378916  -2.13378599  -0.01895445
 C  -2.55263599   0.05060920   1.02381767
 C  -0.36989926  -0.88423940   0.48001221
 C  -1.16025597   0.13969030   1.00353087
 H  -0.38614304  -2.83494527  -0.43700181
 H  -4.25499305  -1.16934897   0.51822794
 H  -2.87740003  -3.02699316  -0.42141742
 H  -3.14881425   0.86659924   1.43641720
 H   0.71866348  -0.79586271   0.46750096
 H  -1.15098476  -0.79060333  -2.18823479
Br  -0.31053299   1.71081063   1.72008309
Br   3.49763565   2.61065393  -0.27906891
Al   4.34404258   0.53615105  -1.54733015
Br   2.75876352   1.51382998  -2.97411976
Br  -1.18818296  -0.37904470  -3.57325434
Br   4.48021713   2.96401415   1.90692312
Br   3.68791545  -1.32632300  -0.41752227
Br   6.53336524   0.82754628  -2.05786904
 20
 Energy -18491.19655636 Gradient 0.00003492
 C  -0.97332908  -2.01577840  -0.04500928
 C  -3.14755706  -1.10456126   0.49243525
 C  -2.36719381  -2.13550746  -0.03641831
 C  -2.54591942   0.04311682   1.01514363
 C  -0.35452576  -0.87208551   0.47287985
 C  -1.15416303   0.14330945   0.99872039
 H  -0.35292401  -2.81887584  -0.45238587
 H  -4.23732755  -1.18806880   0.50017536
 H  -2.84262632  -3.03079323  -0.44398311
 H  -3.14954520   0.85267165   1.42959628
 H   0.73334485  -0.77542409   0.46348130
 H  -1.15925480  -0.78706115  -2.20114531
Br  -0.31899855   1.71847521   1.72344022
Br   3.49436167   2.60445622  -0.27623098
Al   4.34599648   0.53137385  -1.54319561
Br   2.74973702   1.49660774  -2.96587895
Br  -1.20245058  -0.36459101  -3.58275274
Br   4.48448736   2.96734522   1.90469674
Br   3.70329417  -1.33121304  -0.40565959
Br   6.53207885   0.83109733  -2.06271295
 20
 Energy -18491.19658374 Gradient 0.00003319
 C  -0.94891244  -2.00607687  -0.05914317
 C  -3.13112407  -1.11408969   0.47849641
 C  -2.34184423  -2.13668028  -0.05349340
 C  -2.53927247   0.03586813   1.00724658
 C  -0.33990153  -0.85999762   0.46491550
 C  -1.14826354   0.14681598   0.99379549
 H  -0.32153157  -2.80249817  -0.46894693
 H  -4.22022956  -1.20605473   0.48389592
 H  -2.80963844  -3.03384193  -0.46576609
 H  -3.14985270   0.83893977   1.42412001
 H   0.74722982  -0.75517192   0.45806173
 H  -1.16590136  -0.78081097  -2.21398808
Br  -0.32665458   1.72530505   1.72684506
Br   3.49094955   2.59795857  -0.27365916
Al   4.34820368   0.52610902  -1.53828462
Br   2.74076189   1.47860870  -2.95725883
Br  -1.21644413  -0.34966840  -3.59266799
Br   4.48871975   2.97123563   1.90206048
Br   3.71865234  -1.33631663  -0.39317865
Br   6.53044403   0.83563416  -2.06789181
 20
 Energy -18491.19660782 Gradient 0.00003364
 C  -0.92509165  -1.99667849  -0.07280811
 C  -3.11496091  -1.12284899   0.46373662
 C  -2.31704665  -2.13734708  -0.07099748
 C  -2.53264629   0.02900197   0.99881195
 C  -0.32561270  -0.84855183   0.45774510
 C  -1.14241360   0.15007636   0.98900226
 H  -0.29096501  -2.78663426  -0.48473202
 H  -4.20337437  -1.22275417   0.46627791
 H  -2.77740700  -3.03606231  -0.48824960
 H  -3.14995304   0.82583538   1.41773769
 H   0.76076445  -0.73632747   0.45405044
 H  -1.17283774  -0.77380844  -2.22688664
Br  -0.33407252   1.73155036   1.73033877
Br   3.48779737   2.59142996  -0.27093070
Al   4.35014513   0.52060671  -1.53393270
Br   2.73108301   1.46055881  -2.94799183
Br  -1.22987540  -0.33448842  -3.60274186
Br   4.49329025   2.97568921   1.89925083
Br   3.73400989  -1.34126332  -0.38050267
Br   6.52851212   0.83985009  -2.07356482
 20
 Energy -18491.19663412 Gradient 0.00003167
 C  -0.90192903  -1.98764119  -0.08597575
 C  -3.09926068  -1.12985513   0.44631693
 C  -2.29298490  -2.13709937  -0.08978117
 C  -2.52613361   0.02340341   0.98812987
 C  -0.31164922  -0.83803144   0.45156505
 C  -1.13661757   0.15324321   0.98383926
 H  -0.26128917  -2.77177884  -0.49893021
 H  -4.18701810  -1.23664635   0.44451064
 H  -2.74617954  -3.03699155  -0.51233498
 H  -3.14992699   0.81465833   1.40801210
 H   0.77402304  -0.71929390   0.45239799
 H  -1.18061027  -0.76839363  -2.24020076
Br  -0.34106960   1.73698744   1.73419695
Br   3.48465581   2.58521656  -0.26795042
Al   4.35144364   0.51529791  -1.52936926
Br   2.72088221   1.44273001  -2.93839749
Br  -1.24277376  -0.31929242  -3.61266687
Br   4.49845094   2.98039205   1.89636183
Br   3.74976131  -1.34599333  -0.36747361
Br   6.52577389   0.84338057  -2.07983441
 20
 Energy -18491.19665905 Gradient 0.00003206
 C  -0.87871347  -1.97893617  -0.09849830
 C  -3.08350691  -1.13646118   0.42770300
 C  -2.26882684  -2.13683718  -0.10872117
 C  -2.51963780   0.01814193   0.97620659
 C  -0.29773016  -0.82785578   0.44586319
 C  -1.13089193   0.15634762   0.97834043
 H  -0.23152070  -2.75750561  -0.51177818
 H  -4.17057651  -1.24983018   0.42086024
 H  -2.71473389  -3.03798288  -0.53635907
 H  -3.14997326   0.80411778   1.39627130
 H   0.78719432  -0.70282246   0.45179028
 H  -1.18890421  -0.76345952  -2.25322897
Br  -0.34811510   1.74207411   1.73789709
Br   3.48116195   2.57881538  -0.26495598
Al   4.35305418   0.51003876  -1.52437446
Br   2.71080562   1.42441240  -2.92847291
Br  -1.25499470  -0.30432467  -3.62219559
Br   4.50354590   2.98540283   1.89323020
Br   3.76519071  -1.35075581  -0.35448004
Br   6.52290869   0.84787638  -2.08626696
 20
 Energy -18491.1966832 Gradient 0.00003159
 C  -0.85514461  -1.97038416  -0.11085462
 C  -3.06744451  -1.14307684   0.40832076
 C  -2.24424810  -2.13651708  -0.12821084
 C  -2.51303114   0.01272695   0.96377213
 C  -0.28363157  -0.81803090   0.44071105
 C  -1.12512080   0.15913848   0.97289532
 H  -0.20134842  -2.74335235  -0.52422829
 H  -4.15377016  -1.26291370   0.39592935
 H  -2.68284626  -3.03860416  -0.56140847
 H  -3.14995738   0.79338537   1.38379665
 H   0.80050024  -0.68683735   0.45228587
 H  -1.19704396  -0.75930452  -2.26644309
Br  -0.35546312   1.74685947   1.74164345
Br   3.47771272   2.57251979  -0.26188115
Al   4.35440775   0.50477964  -1.51978853
Br   2.70040311   1.40641969  -2.91828572
Br  -1.26651688  -0.28945411  -3.63159535
Br   4.50856859   2.99067173   1.89005772
Br   3.78056485  -1.35521573  -0.34169599
Br   6.51990823   0.85193393  -2.09264446
 20
 Energy -18491.19671344 Gradient 0.00003168
 C  -0.83108359  -1.96111061  -0.12386042
 C  -3.05085790  -1.15038445   0.38984508
 C  -2.21900369  -2.13625861  -0.14742442
 C  -2.50622810   0.00669815   0.95220890
 C  -0.26937471  -0.80739044   0.43473541
 C  -1.11931612   0.16204480   0.96752850
 H  -0.17055550  -2.72793477  -0.53796957
 H  -4.13631083  -1.27730569   0.37263689
 H  -2.64996299  -3.03943063  -0.58601463
 H  -3.14990131   0.78147396   1.37283807
 H   0.81383607  -0.66945632   0.45135633
 H  -1.19968472  -0.74881629  -2.27816865
Br  -0.36304048   1.75159485   1.74571353
Br   3.47422119   2.56651102  -0.25882607
Al   4.35522561   0.49953644  -1.51492565
Br   2.68980957   1.38822438  -2.90821095
Br  -1.27743808  -0.27497405  -3.64146147
Br   4.51372208   2.99599726   1.88668393
Br   3.79604198  -1.35944602  -0.32893838
Br   6.51630399   0.85593220  -2.09874450
 20
 Energy -18491.19673025 Gradient 0.00003080
 C  -0.80918087  -1.95144432  -0.13856786
 C  -3.03529742  -1.15651972   0.37268999
 C  -2.19595972  -2.13476847  -0.16710796
 C  -2.49922570   0.00097985   0.94221959
 C  -0.25609242  -0.79716937   0.42733928
 C  -1.11325736   0.16458944   0.96238109
 H  -0.14274940  -2.71215030  -0.55449573
 H  -4.11991234  -1.28987115   0.35171821
 H  -2.62026916  -3.03842443  -0.61118998
 H  -3.14876066   0.76983562   1.36469418
 H   0.82624457  -0.65320113   0.44796823
 H  -1.21174392  -0.74676002  -2.29312857
Br  -0.36932009   1.75532398   1.74997029
Br   3.47060419   2.56043369  -0.25559812
Al   4.35621144   0.49464501  -1.51013685
Br   2.67903470   1.36997893  -2.89762833
Br  -1.28817570  -0.25988369  -3.65194837
Br   4.51901574   3.00163525   1.88315816
Br   3.81130486  -1.36359885  -0.31558138
Br   6.51265064   0.85964828  -2.10539122
 20
 Energy -18491.19675305 Gradient 0.00002926
 C  -0.78919953  -1.94245017  -0.15216721
 C  -3.02101748  -1.16076570   0.35507118
 C  -2.17495665  -2.13256881  -0.18603318
 C  -2.49259361  -0.00306307   0.93121150
 C  -0.24372275  -0.78795262   0.42056015
 C  -1.10749568   0.16719770   0.95670323
 H  -0.11758862  -2.69797756  -0.56918017
 H  -4.10486837  -1.29949599   0.32998344
 H  -2.59332184  -3.03662452  -0.63493747
 H  -3.14726971   0.76080467   1.35479778
 H   0.83781834  -0.63895548   0.44567800
 H  -1.21732005  -0.73668505  -2.30614452
Br  -0.37404570   1.75808252   1.75390210
Br   3.46735475   2.55454709  -0.25236759
Al   4.35677825   0.48930945  -1.50501622
Br   2.66772909   1.35159055  -2.88641277
Br  -1.29889298  -0.24427979  -3.66264330
Br   4.52469554   3.00765916   1.87950611
Br   3.82670173  -1.36759941  -0.30167719
Br   6.50825621   0.86284559  -2.11279417
 20
 Energy -18491.19677779 Gradient 0.00002819
 C  -0.76807403  -1.93398012  -0.16391695
 C  -3.00603129  -1.16471582   0.33571654
 C  -2.15276286  -2.13048384  -0.20507973
 C  -2.48580998  -0.00671821   0.91862951
 C  -0.23087649  -0.77909719   0.41569694
 C  -1.10163203   0.16997248   0.95123278
 H  -0.09087518  -2.68460566  -0.58072055
 H  -4.08907823  -1.30850330   0.30500340
 H  -2.56475429  -3.03488665  -0.65917947
 H  -3.14606844   0.75244197   1.34199659
 H   0.84982415  -0.62533279   0.44662670
 H  -1.22275603  -0.72808484  -2.31889717
Br  -0.37937549   1.76141096   1.75754331
Br   3.46413693   2.54887805  -0.24918758
Al   4.35702630   0.48405971  -1.49993586
Br   2.65594488   1.33283872  -2.87490311
Br  -1.30870247  -0.22945580  -3.67282784
Br   4.53079040   3.01391321   1.87546149
Br   3.84175176  -1.37138614  -0.28797225
Br   6.50341885   0.86596962  -2.12013736
 20
 Energy -18491.19679996 Gradient 0.00002851
 C  -0.74618189  -1.92555497  -0.17515671
 C  -2.99052295  -1.16775213   0.31381039
 C  -2.12975580  -2.12788515  -0.22542052
 C  -2.47883134  -0.00971229   0.90402700
 C  -0.21756710  -0.77059631   0.41194571
 C  -1.09560087   0.17269843   0.94564600
 H  -0.06318111  -2.67148518  -0.59089862
 H  -4.07272527  -1.31614954   0.27605401
 H  -2.53511326  -3.03249919  -0.68507486
 H  -3.14488292   0.74507447   1.32612891
 H   0.86224618  -0.61243072   0.44998662
 H  -1.23496000  -0.72554325  -2.33269426
Br  -0.38517370   1.76451063   1.76165841
Br   3.46064017   2.54305567  -0.24592341
Al   4.35704608   0.47880352  -1.49495394
Br   2.64420999   1.31446329  -2.86338965
Br  -1.31769454  -0.21517376  -3.68245827
Br   4.53691294   3.02031700   1.87117384
Br   3.85663713  -1.37496925  -0.27409201
Br   6.49827976   0.86909212  -2.12775590
 20
 Energy -18491.19682368 Gradient 0.00002790
 C  -0.72446475  -1.91772299  -0.18555079
 C  -2.97516839  -1.16885875   0.28856662
 C  -2.10697409  -2.12421064  -0.24764112
 C  -2.47187782  -0.01140486   0.88694006
 C  -0.20434163  -0.76336022   0.41002559
 C  -1.08953660   0.17520073   0.94005350
 H  -0.03578051  -2.65965711  -0.59901634
 H  -4.05654979  -1.32061996   0.24170851
 H  -2.50587087  -3.02852642  -0.71355723
 H  -3.14361837   0.73975246   1.30647569
 H   0.87461161  -0.60200645   0.45719427
 H  -1.25440101  -0.72782219  -2.34817071
Br  -0.39074150   1.76668854   1.76667313
Br   3.45728085   2.53725507  -0.24264566
Al   4.35697933   0.47331207  -1.49001853
Br   2.63302651   1.29653487  -2.85192072
Br  -1.32656782  -0.20054216  -3.69207149
Br   4.54287333   3.02666662   1.86692382
Br   3.87103404  -1.37858563  -0.26056275
Br   6.49298182   0.87217022  -2.13506984
 20
 Energy -18491.19684326 Gradient 0.00002769
 C  -0.70334899  -1.91055467  -0.19479291
 C  -2.96008967  -1.16786278   0.26089672
 C  -2.08480383  -2.11964254  -0.27048265
 C  -2.46485090  -0.01142940   0.86779936
 C  -0.19135078  -0.75719401   0.40943567
 C  -1.08340125   0.17768812   0.93433167
 H  -0.00927543  -2.64940238  -0.60470182
 H  -4.04065030  -1.32180862   0.20345210
 H  -2.47749994  -3.02338664  -0.74278567
 H  -3.14200575   0.73695204   1.28355331
 H   0.88675452  -0.59372818   0.46710280
 H  -1.27055346  -0.72522163  -2.36218818
Br  -0.39573849   1.76811322   1.77223784
Br   3.45387106   2.53188718  -0.23945611
Al   4.35681511   0.46838336  -1.48493158
Br   2.62171351   1.27877425  -2.84044226
Br  -1.33531802  -0.18613060  -3.70179388
Br   4.54851905   3.03292479   1.86275484
Br   3.88553213  -1.38185306  -0.24720450
Br   6.48763953   0.87462415  -2.14227296
 20
 Energy -18491.1968668 Gradient 0.00002801
 C  -0.68194801  -1.90301700  -0.20379587
 C  -2.94456781  -1.16680833   0.23354072
 C  -2.06218785  -2.11486623  -0.29308323
 C  -2.45750145  -0.01140040   0.84883352
 C  -0.17820846  -0.75074659   0.40913796
 C  -1.07709036   0.18044220   0.92883270
 H   0.01757178  -2.63858922  -0.61026959
 H  -4.02421123  -1.32291129   0.16554273
 H  -2.44845757  -3.01800008  -0.77185738
 H  -3.14009916   0.73414314   1.26075026
 H   0.89895019  -0.58524736   0.47733640
 H  -1.28488593  -0.72131152  -2.37581798
Br  -0.40055348   1.76960352   1.77807593
Br   3.45044744   2.52655051  -0.23633626
Al   4.35649585   0.46331190  -1.48009637
Br   2.61015077   1.26077285  -2.82871795
Br  -1.34361960  -0.17255081  -3.71178571
Br   4.55391665   3.03944054   1.85839653
Br   3.89997777  -1.38485936  -0.23378009
Br   6.48195897   0.87736514  -2.14969102
 20
 Energy -18491.19688786 Gradient 0.00002931
 C  -0.65980710  -1.89521197  -0.21238412
 C  -2.92837806  -1.16640069   0.20699817
 C  -2.03862872  -2.11030844  -0.31507279
 C  -2.44995400  -0.01195381   0.83076262
 C  -0.16480210  -0.74392286   0.40913917
 C  -1.07077709   0.18307064   0.92392933
 H   0.04535820  -2.62715573  -0.61558982
 H  -4.00692659  -1.32519853   0.12869540
 H  -2.41818194  -3.01297742  -0.80011284
 H  -3.13821846   0.73033923   1.23911412
 H   0.91122747  -0.57587632   0.48765421
 H  -1.30231166  -0.71848366  -2.38981534
Br  -0.40600867   1.77111435   1.78442361
Br   3.44699837   2.52125580  -0.23336689
Al   4.35612318   0.45828127  -1.47519045
Br   2.59928864   1.24352039  -2.81747930
Br  -1.35151040  -0.15959398  -3.72201422
Br   4.55906387   3.04595634   1.85393776
Br   3.91384442  -1.38786402  -0.22075083
Br   6.47625240   0.88007036  -2.15686469
 20
 Energy -18491.19690038 Gradient 0.00002865
 C  -0.63757754  -1.88793980  -0.21937454
 C  -2.91194192  -1.16509760   0.17935542
 C  -2.01485115  -2.10551674  -0.33677279
 C  -2.44228355  -0.01163771   0.81146448
 C  -0.15143719  -0.73771928   0.41076176
 C  -1.06449904   0.18580869   0.91919542
 H   0.07315026  -2.61691768  -0.61807197
 H  -3.98930713  -1.32591464   0.08963195
 H  -2.38764486  -3.00767645  -0.82801824
 H  -3.13615958   0.72798218   1.21511476
 H   0.92337339  -0.56773839   0.50077379
 H  -1.31776142  -0.71396765  -2.40321786
Br  -0.41169866   1.77258186   1.79107786
Br   3.44344010   2.51568475  -0.23166178
Al   4.35680085   0.45236749  -1.47005462
Br   2.58989717   1.22558952  -2.80651912
Br  -1.35902163  -0.14722038  -3.73239610
Br   4.56127174   3.05608118   1.85051279
Br   3.92785325  -1.39142510  -0.20769610
Br   6.47135293   0.88142829  -2.16401768
 20
 Energy -18491.19693376 Gradient 0.00002952
 C  -0.61524160  -1.88106782  -0.22521374
 C  -2.89513977  -1.16280042   0.15034387
 C  -1.99078265  -2.10034195  -0.35875461
 C  -2.43436506  -0.01054962   0.79111748
 C  -0.13805662  -0.73218958   0.41379836
 C  -1.05812146   0.18847533   0.91476259
 H   0.10108745  -2.60726934  -0.61887272
 H  -3.97118262  -1.32509306   0.04818720
 H  -2.35670090  -3.00190492  -0.85627032
 H  -3.13383246   0.72679662   1.18922189
 H   0.93539877  -0.56081776   0.51621196
 H  -1.33700675  -0.71069639  -2.41698058
Br  -0.41731684   1.77377341   1.79810703
Br   3.43939124   2.51099682  -0.22910673
Al   4.35677960   0.44753960  -1.46474379
Br   2.58032545   1.20779993  -2.79575600
Br  -1.36602351  -0.13518905  -3.74277928
Br   4.56356294   3.06391539   1.84474361
Br   3.94212234  -1.39402320  -0.19433692
Br   6.46630029   0.88318223  -2.17023012
 20
 Energy -18491.19695369 Gradient 0.00002901
 C  -0.59313788  -1.87386157  -0.23104213
 C  -2.87814682  -1.15912269   0.12047646
 C  -1.96681750  -2.09400647  -0.38141504
 C  -2.42606448  -0.00853787   0.77033411
 C  -0.12475860  -0.72679931   0.41732500
 C  -1.05153727   0.19132743   0.91055039
 H   0.12848790  -2.59764836  -0.61935692
 H  -3.95275816  -1.32220219   0.00529395
 H  -2.32608983  -2.99447788  -0.88577913
 H  -3.13082198   0.72683140   1.16269557
 H   0.94722874  -0.55462410   0.53275081
 H  -1.35497817  -0.70559702  -2.43083287
Br  -0.42255934   1.77452800   1.80603503
Br   3.43522905   2.50630792  -0.22669703
Al   4.35564927   0.44320685  -1.46007630
Br   2.56931633   1.19021599  -2.78519398
Br  -1.37301518  -0.12293880  -3.75378401
Br   4.56923312   3.06869972   1.83896255
Br   3.95569018  -1.39538113  -0.18066714
Br   6.46004377   0.88592834  -2.17623650
 20
 Energy -18491.19697651 Gradient 0.00002785
 C  -0.57405217  -1.86531389  -0.24000364
 C  -2.86300173  -1.15442549   0.09427040
 C  -1.94614024  -2.08629965  -0.40348761
 C  -2.41794547  -0.00607904   0.75286136
 C  -0.11279306  -0.72067900   0.41737273
 C  -1.04491507   0.19440753   0.90621300
 H   0.15178712  -2.58642906  -0.62534230
 H  -3.93636364  -1.31824941  -0.03107250
 H  -2.30002512  -2.98541659  -0.91413302
 H  -3.12694851   0.72690803   1.14201690
 H   0.95793607  -0.54799011   0.54317066
 H  -1.37249261  -0.69926924  -2.44517835
Br  -0.42583347   1.77442260   1.81408915
Br   3.43158840   2.50101693  -0.22399544
Al   4.35478308   0.43799080  -1.45521532
Br   2.55808757   1.17215732  -2.77353344
Br  -1.37995606  -0.10996287  -3.76542580
Br   4.57419140   3.07571479   1.83374619
Br   3.96958253  -1.39779467  -0.16706149
Br   6.45336150   0.88815468  -2.18383214
 20
 Energy -18491.19699627 Gradient 0.00002565
 C  -0.55469168  -1.85801302  -0.24653890
 C  -2.84755702  -1.15024352   0.06806763
 C  -1.92488951  -2.07936628  -0.42445889
 C  -2.40995104  -0.00401577   0.73532546
 C  -0.10102718  -0.71561275   0.41965722
 C  -1.03864908   0.19695011   0.90275599
 H   0.17560255  -2.57677293  -0.62780332
 H  -3.91952147  -1.31463203  -0.06819294
 H  -2.27308858  -2.97695729  -0.94169980
 H  -3.12330099   0.72689956   1.12037976
 H   0.96823259  -0.54247985   0.55666324
 H  -1.38772367  -0.69115492  -2.45903619
Br  -0.42935388   1.77412206   1.82208657
Br   3.42779125   2.49600763  -0.22112864
Al   4.35390544   0.43316971  -1.45044943
Br   2.54696652   1.15483191  -2.76164977
Br  -1.38635329  -0.09695354  -3.77718707
Br   4.57898115   3.08256616   1.82835501
Br   3.98341588  -1.40000686  -0.15426046
Br   6.44654640   0.89006736  -2.19170792
 20
 Energy -18491.19701889 Gradient 0.00002767
 C  -0.53333068  -1.85184424  -0.25008027
 C  -2.83033999  -1.14654969   0.03962775
 C  -1.90116543  -2.07356361  -0.44489948
 C  -2.40147021  -0.00195217   0.71544375
 C  -0.08849603  -0.71129632   0.42483841
 C  -1.03237674   0.19926093   0.89960344
 H   0.20194704  -2.56868559  -0.62524510
 H  -3.90051442  -1.31141327  -0.10959459
 H  -2.24261791  -2.97020578  -0.96827350
 H  -3.11987300   0.72727865   1.09428260
 H   0.97892674  -0.53774728   0.57492436
 H  -1.40293832  -0.68380673  -2.47251101
Br  -0.43479206   1.77407757   1.83053280
Br   3.42445502   2.49140606  -0.21881613
Al   4.35287262   0.42840857  -1.44604943
Br   2.53648062   1.13824476  -2.75064262
Br  -1.39160996  -0.08463979  -3.78848047
Br   4.58344949   3.08946557   1.82314198
Br   3.99580261  -1.40179076  -0.14190383
Br   6.43998495   0.89140590  -2.19903507
 20
 Energy -18491.19703358 Gradient 0.00002575
 C  -0.51283554  -1.84506165  -0.25478182
 C  -2.81360428  -1.14260279   0.01196488
 C  -1.87824906  -2.06715505  -0.46562145
 C  -2.39322416   0.00000113   0.69642939
 C  -0.07659366  -0.70670124   0.42908410
 C  -1.02644629   0.20151962   0.89648611
 H   0.22716611  -2.55977307  -0.62463573
 H  -3.88191357  -1.30779229  -0.14970494
 H  -2.21320704  -2.96244355  -0.99550721
 H  -3.11637396   0.72734294   1.06978439
 H   0.98892866  -0.53283528   0.59170423
 H  -1.41363941  -0.67403651  -2.48528369
Br  -0.44036858   1.77357705   1.83930245
Br   3.42077610   2.48682872  -0.21651729
Al   4.35172069   0.42361897  -1.44136630
Br   2.52590487   1.12131117  -2.73933996
Br  -1.39581416  -0.07191375  -3.79994075
Br   4.58788284   3.09672486   1.81723550
Br   4.00857635  -1.40353141  -0.12919555
Br   6.43312498   0.89241757  -2.20644306
 20
 Energy -18491.19704149 Gradient 0.00002414
 C  -0.49404459  -1.84120812  -0.25453240
 C  -2.79722805  -1.13456917  -0.02121737
 C  -1.85647848  -2.05965363  -0.48729462
 C  -2.38506999   0.00538566   0.67274652
 C  -0.06608990  -0.70556149   0.43866372
 C  -1.02110811   0.20355984   0.89384598
 H   0.25008911  -2.55619317  -0.61537384
 H  -3.86329333  -1.29724583  -0.19945995
 H  -2.18518677  -2.95305359  -1.02427843
 H  -3.11240868   0.73311492   1.03709383
 H   0.99716341  -0.53401787   0.61771419
 H  -1.42747250  -0.66404625  -2.49843690
Br  -0.44591872   1.77240736   1.84857311
Br   3.41699244   2.48207140  -0.21412710
Al   4.35051412   0.41895357  -1.43686772
Br   2.51541619   1.10480205  -2.72807839
Br  -1.39846007  -0.05897252  -3.81168127
Br   4.59202727   3.10403355   1.81161716
Br   4.02085224  -1.40542352  -0.11723299
Br   6.42641161   0.89335405  -2.21352029
 20
 Energy -18491.19706879 Gradient 0.00002496
 C  -0.47625598  -1.83388629  -0.26070297
 C  -2.78216863  -1.12947970  -0.04699882
 C  -1.83626201  -2.05233542  -0.50729012
 C  -2.37746977   0.00810548   0.65522952
 C  -0.05593130  -0.70100871   0.44142127
 C  -1.01589668   0.20583751   0.89083077
 H   0.27184723  -2.54683020  -0.61731284
 H  -3.84633978  -1.29201758  -0.23637711
 H  -2.15923848  -2.94405495  -1.05054124
 H  -3.10871463   0.73416012   1.01507472
 H   1.00539152  -0.52978872   0.63191637
 H  -1.43340338  -0.65279051  -2.51230788
Br  -0.45103783   1.77074686   1.85808973
Br   3.41321632   2.47747606  -0.21207391
Al   4.34892239   0.41351172  -1.43205736
Br   2.50509515   1.08785929  -2.71683302
Br  -1.39948136  -0.04499290  -3.82429414
Br   4.59564463   3.11157515   1.80554074
Br   4.03302527  -1.40725416  -0.10420047
Br   6.41893923   0.89375786  -2.22061315
 20
 Energy -18491.19708214 Gradient 0.00002118
 C  -0.45826123  -1.82265581  -0.27448857
 C  -2.76828672  -1.13140286  -0.06236433
 C  -1.81642344  -2.04617138  -0.52655762
 C  -2.37135689   0.00343931   0.64873558
 C  -0.04572646  -0.69262920   0.43665873
 C  -1.01144997   0.20646847   0.88940118
 H   0.29446579  -2.52918508  -0.63408278
 H  -3.83111944  -1.29814685  -0.25560676
 H  -2.13341561  -2.93586347  -1.07663106
 H  -3.10730823   0.72327810   1.01146135
 H   1.01412783  -0.51754133   0.63161240
 H  -1.43521578  -0.63870411  -2.52551021
Br  -0.45678512   1.76794690   1.86801060
Br   3.40945527   2.47318307  -0.21076923
Al   4.34764550   0.40844956  -1.42742698
Br   2.49484625   1.07013948  -2.70595437
Br  -1.39980758  -0.02928087  -3.83678467
Br   4.59923154   3.11980680   1.79865124
Br   4.04518253  -1.40798344  -0.09053418
Br   6.41177475   0.89362485  -2.22828385
 20
 Energy -18491.19709055 Gradient 0.00001948
 C  -0.44362502  -1.81694525  -0.28127526
 C  -2.75593389  -1.12880988  -0.08359902
 C  -1.79961015  -2.04055166  -0.54475617
 C  -2.36550407   0.00304961   0.63587250
 C  -0.03770667  -0.69006312   0.43845280
 C  -1.00771971   0.20604167   0.88804503
 H   0.31255097  -2.52096906  -0.63853319
 H  -3.81712265  -1.29563457  -0.28566910
 H  -2.11155959  -2.92807974  -1.10119429
 H  -3.10488610   0.72048626   0.99635779
 H   1.02041156  -0.51499665   0.64258496
 H  -1.43864619  -0.62505660  -2.53814155
Br  -0.46214130   1.76324986   1.87846889
Br   3.40578192   2.46914914  -0.21002692
Al   4.34670872   0.40342061  -1.42298441
Br   2.48518198   1.05244323  -2.69532294
Br  -1.39970872  -0.01258379  -3.84796168
Br   4.60248079   3.12901545   1.79093444
Br   4.05777488  -1.40852613  -0.07707070
Br   6.40475526   0.89361785  -2.23631865
 20
 Energy -18491.19710387 Gradient 0.00001683
 C  -0.43252349  -1.81390042  -0.28585364
 C  -2.74547060  -1.12236718  -0.10823077
 C  -1.78620327  -2.03393143  -0.56371500
 C  -2.36020696   0.00581406   0.61984958
 C  -0.03184092  -0.69089521   0.44267487
 C  -1.00467377   0.20515162   0.88640348
 H   0.32590677  -2.51771560  -0.63867311
 H  -3.80486642  -1.28647828  -0.32163242
 H  -2.09423960  -2.91868081  -1.12673794
 H  -3.10188853   0.72304335   0.97598018
 H   1.02448952  -0.51849647   0.65805765
 H  -1.44188981  -0.61042621  -2.55009032
Br  -0.46602660   1.75714130   1.88871855
Br   3.40202134   2.46540874  -0.21000735
Al   4.34546873   0.39806799  -1.41824636
Br   2.47552908   1.03416220  -2.68474949
Br  -1.39836760   0.00517712  -3.85837325
Br   4.60567244   3.13937406   1.78220771
Br   4.06998012  -1.40882328  -0.06271005
Br   6.39766468   0.89269451  -2.24363264
 20
 Energy -18491.19711346 Gradient 0.00001440
 C  -0.42169383  -1.81048054  -0.29305972
 C  -2.73548347  -1.11785683  -0.13086479
 C  -1.77321811  -2.02794517  -0.58309590
 C  -2.35527707   0.00638430   0.60600152
 C  -0.02614264  -0.69161381   0.44442626
 C  -1.00183174   0.20311879   0.88467020
 H   0.33904210  -2.51306459  -0.64332777
 H  -3.79325423  -1.28004296  -0.35364338
 H  -2.07739473  -2.90970035  -1.15288867
 H  -3.09927637   0.72244276   0.95964031
 H   1.02850988  -0.52119442   0.66940722
 H  -1.44576008  -0.59430027  -2.56182831
Br  -0.46997089   1.74958608   1.89904473
Br   3.39854430   2.46242131  -0.21076963
Al   4.34409558   0.39259698  -1.41307110
Br   2.46646083   1.01583296  -2.67455655
Br  -1.39633480   0.02448968  -3.86846461
Br   4.60889856   3.15078487   1.77244637
Br   4.08067561  -1.40850859  -0.04746974
Br   6.39091472   0.89019425  -2.24994345
 20
 Energy -18491.1971208 Gradient 0.00001236
 C  -0.41202540  -1.80860379  -0.30024341
 C  -2.72641597  -1.11459443  -0.15308611
 C  -1.76135565  -2.02329987  -0.60222544
 C  -2.35110378   0.00561778   0.59246614
 C  -0.02144283  -0.69397673   0.44613418
 C  -0.99978671   0.19956095   0.88300706
 H   0.35086885  -2.51006001  -0.64804130
 H  -3.78253469  -1.27471961  -0.38504921
 H  -2.06179202  -2.90195304  -1.17876518
 H  -3.09727077   0.72058857   0.94372654
 H   1.03150237  -0.52566921   0.68052735
 H  -1.44786843  -0.57856840  -2.57357691
Br  -0.47443395   1.74037095   1.90927446
Br   3.39537464   2.45999309  -0.21231126
Al   4.34297207   0.38710454  -1.40768048
Br   2.45857552   0.99798171  -2.66506327
Br  -1.39408454   0.04500634  -3.87781680
Br   4.61168263   3.16337231   1.76206811
Br   4.09087599  -1.40790982  -0.03192652
Br   6.38474530   0.88706752  -2.25534626
 20
 Energy -18491.19713002 Gradient 0.00001020
 C  -0.40690773  -1.80857228  -0.30893616
 C  -2.72075724  -1.11027129  -0.17376582
 C  -1.75460747  -2.01870789  -0.62119226
 C  -2.34808381   0.00520162   0.58024844
 C  -0.01901613  -0.69883059   0.44598045
 C  -0.99837157   0.19458234   0.88098032
 H   0.35678999  -2.50984121  -0.65532497
 H  -3.77564525  -1.26690744  -0.41360585
 H  -2.05304430  -2.89372766  -1.20427205
 H  -3.09509545   0.71990617   0.93026071
 H   1.03267370  -0.53407310   0.68848678
 H  -1.45151854  -0.56216040  -2.58410105
Br  -0.47666356   1.72875114   1.91896669
Br   3.39268243   2.45837951  -0.21452396
Al   4.34218608   0.38191765  -1.40240643
Br   2.45131803   0.98072265  -2.65589716
Br  -1.39184648   0.06621323  -3.88582988
Br   4.61412499   3.17666328   1.75132572
Br   4.10002405  -1.40634563  -0.01612445
Br   6.37938549   0.88316826  -2.26031397
 20
 Energy -18491.19713595 Gradient 0.00000897
 C  -0.41136577  -1.81172511  -0.31783752
 C  -2.72140728  -1.09880233  -0.19441283
 C  -1.75824191  -2.01111156  -0.64042758
 C  -2.34643802   0.01005040   0.56822966
 C  -0.02118982  -0.70877207   0.44572315
 C  -0.99757039   0.18882547   0.87897038
 H   0.34991708  -2.51618552  -0.66304189
 H  -3.77567996  -1.24716847  -0.44211171
 H  -2.05850616  -2.88099186  -1.23022787
 H  -3.09105331   0.72775454   0.91719066
 H   1.02993366  -0.55209005   0.69597623
 H  -1.45679654  -0.54516008  -2.59442682
Br  -0.47287014   1.71406902   1.92850978
Br   3.39025969   2.45764010  -0.21728299
Al   4.34118115   0.37719285  -1.39667096
Br   2.44576074   0.96517592  -2.64844931
Br  -1.38997775   0.08744893  -3.89380246
Br   4.61590221   3.18956766   1.74098551
Br   4.10705832  -1.40449315  -0.00056587
Br   6.37473246   0.87856883  -2.26316555
 20
 Energy -18491.19713981 Gradient 0.00000885
 C  -0.42164957  -1.81464150  -0.33026283
 C  -2.72665856  -1.08483114  -0.21125751
 C  -1.76875644  -2.00175498  -0.65917170
 C  -2.34616814   0.01642714   0.55963528
 C  -0.02598290  -0.71942296   0.44153234
 C  -0.99719082   0.18291969   0.87662948
 H   0.33548666  -2.52282456  -0.67694899
 H  -3.78108483  -1.22365036  -0.46379841
 H  -2.07339346  -2.86576635  -1.25533199
 H  -3.08662226   0.73764298   0.91020988
 H   1.02536020  -0.57214179   0.69662360
 H  -1.46223302  -0.52772056  -2.60510554
Br  -0.46494871   1.69753543   1.93767235
Br   3.38795020   2.45762693  -0.22103514
Al   4.34061937   0.37255205  -1.39059493
Br   2.44245149   0.95055211  -2.64295893
Br  -1.38846188   0.10875787  -3.90225278
Br   4.61578207   3.20222543   1.73105230
Br   4.11144074  -1.40200205   0.01532753
Br   6.37194938   0.87280962  -2.26306022
 20
 Energy -18491.19714424 Gradient 0.00000815
 C  -0.43352334  -1.81721053  -0.34591702
 C  -2.73374402  -1.07299245  -0.22362796
 C  -1.78160247  -1.99326274  -0.67694207
 C  -2.34652030   0.02058870   0.55480992
 C  -0.03113409  -0.72975725   0.43334790
 C  -0.99670168   0.17605419   0.87379943
 H   0.31907649  -2.52817117  -0.69676278
 H  -3.78889133  -1.20319299  -0.47774553
 H  -2.09152629  -2.85135397  -1.27889850
 H  -3.08244308   0.74432026   0.90971458
 H   1.02100191  -0.59100799   0.69002677
 H  -1.46771888  -0.51107255  -2.61496724
Br  -0.45528683   1.67995991   1.94537082
Br   3.38606213   2.45840469  -0.22598192
Al   4.34042766   0.36791574  -1.38429850
Br   2.44080045   0.93652688  -2.63879897
Br  -1.38828077   0.13071643  -3.90918562
Br   4.61444419   3.21569439   1.72084784
Br   4.11417143  -1.39891287   0.03180230
Br   6.37052930   0.86554828  -2.26114080
 20
 Energy -18491.19714625 Gradient 0.00000771
 C  -0.44139463  -1.81880029  -0.36242896
 C  -2.73939696  -1.06991116  -0.22739856
 C  -1.79107102  -1.98963949  -0.68971169
 C  -2.34683852   0.01780264   0.55652339
 C  -0.03368739  -0.73716371   0.42224324
 C  -0.99552960   0.16803880   0.87182118
 H   0.30826037  -2.52944512  -0.72015345
 H  -3.79571990  -1.19592771  -0.47868129
 H  -2.10514205  -2.84311802  -1.29606370
 H  -3.07980780   0.74100320   0.91854776
 H   1.01963259  -0.60250297   0.67628561
 H  -1.46306031  -0.49755048  -2.62039428
Br  -0.44681271   1.66365536   1.95123491
Br   3.38416727   2.46002054  -0.23294026
Al   4.34137114   0.36392676  -1.37873603
Br   2.44247124   0.92382594  -2.63831074
Br  -1.39212967   0.15095384  -3.91170414
Br   4.61113303   3.22948153   1.70993094
Br   4.11561126  -1.39529794   0.04681493
Br   6.37175505   0.85848800  -2.25659721
 20
 Energy -18491.19714659 Gradient 0.00000593
 C  -0.44331530  -1.82136195  -0.37386006
 C  -2.74072942  -1.07208439  -0.23157271
 C  -1.79355790  -1.98988798  -0.70001641
 C  -2.34647752   0.01146165   0.55726169
 C  -0.03390082  -0.74397549   0.41573762
 C  -0.99463330   0.15945513   0.87126841
 H   0.30540351  -2.53058878  -0.73633643
 H  -3.79748872  -1.19634446  -0.48193007
 H  -2.10896751  -2.84015380  -1.31016525
 H  -3.07852077   0.73321569   0.92402514
 H   1.01988520  -0.61127476   0.66892421
 H  -1.46934308  -0.48692494  -2.62304443
Br  -0.44326856   1.64932575   1.95724920
Br   3.38257621   2.46223341  -0.24229180
Al   4.34374244   0.36053199  -1.37448157
Br   2.44765505   0.91247225  -2.64172861
Br  -1.39706422   0.16999711  -3.91002452
Br   4.60489181   3.24306325   1.69879990
Br   4.11482954  -1.39192951   0.05895916
Br   6.37664717   0.85124619  -2.24860210
 20
 Energy -18491.19715695 Gradient 0.00000532
 C  -0.44581141  -1.82506546  -0.38411348
 C  -2.74241444  -1.07435473  -0.23662076
 C  -1.79647027  -1.99097009  -0.70986085
 C  -2.34648304   0.00546164   0.55649940
 C  -0.03470756  -0.75144196   0.40972001
 C  -0.99422115   0.15091053   0.86999119
 H   0.30188029  -2.53353759  -0.75015506
 H  -3.79955992  -1.19678352  -0.48625091
 H  -2.11314482  -2.83830192  -1.32343281
 H  -3.07769353   0.72613153   0.92704705
 H   1.01943950  -0.62089826   0.66267811
 H  -1.47395335  -0.47493682  -2.62371236
Br  -0.44067423   1.63555469   1.96196573
Br   3.37977375   2.46291584  -0.25147955
Al   4.34681825   0.35661715  -1.37043313
Br   2.45312423   0.89925849  -2.64526322
Br  -1.40040021   0.19053996  -3.90620916
Br   4.59651279   3.25593906   1.68809689
Br   4.11738882  -1.38819838   0.07214009
Br   6.38080849   0.84623700  -2.24277418
