68
1, electronic energy = -2775.10548585 a.u.
  V      -1.36725       -0.01596        0.01175
  B       0.01034       -1.59198       -0.86620
  B       0.02692       -1.58009        0.88747
  C      -3.26183       -1.24023        0.17689
  C      -3.26337       -0.23961        1.21881
  C      -3.32193        1.06015        0.59114
  C      -3.35166        0.86608       -0.82509
  C      -3.30920       -0.55154       -1.08572
  H       0.98726       -0.99905       -1.43954
  H      -0.96867       -1.00508        1.44897
  H       0.01772       -2.71215       -1.33906
  H       0.05282       -2.69301        1.37648
  H       1.01838       -0.97852        1.43148
  H      -0.99959       -1.02455       -1.41360
  V       1.36725        0.01597       -0.01175
  B      -0.01035        1.59199        0.86620
  B      -0.02693        1.58010       -0.88747
  C       3.26184        1.24023       -0.17690
  C       3.26336        0.23959       -1.21881
  C       3.32192       -1.06016       -0.59113
  C       3.35166       -0.86608        0.82510
  C       3.30920        0.55155        1.08571
  H      -0.98727        0.99907        1.43954
  H       0.96867        1.00510       -1.44896
  H      -0.01773        2.71216        1.33905
  H      -0.05283        2.69302       -1.37648
  H      -1.01837        0.97852       -1.43148
  H       0.99958        1.02456        1.41360
  C       3.36610        0.50353       -2.69907
  H       2.91004        1.46930       -2.97266
  H       4.42736        0.53321       -3.01554
  H       2.86539       -0.28110       -3.29102
  C       3.43107       -2.38556       -1.29604
  H       4.49147       -2.68914       -1.39724
  H       2.90311       -3.18156       -0.74468
  H       2.99736       -2.34514       -2.30874
  C       3.49895       -1.95593        1.85314
  H       4.56407       -2.23395        1.97363
  H       3.12373       -1.64017        2.84068
  H       2.94524       -2.86459        1.56333
  C       3.44302        1.20222        2.43847
  H       4.51049        1.35536        2.69102
  H       2.94823        2.18695        2.46538
  H       2.99812        0.58475        3.23692
  C       3.32166        2.73144       -0.37439
  H       4.37169        3.08412       -0.40710
  H       2.83673        3.03554       -1.31671
  H       2.81139        3.26925        0.44171
  C      -3.43106        2.38556        1.29604
  H      -4.49144        2.68934        1.39689
  H      -2.99769        2.34504        2.30888
  H      -2.90277        3.18147        0.74487
  C      -3.49895        1.95597       -1.85309
  H      -3.12387        1.64019       -2.84068
  H      -4.56405        2.23412       -1.97345
  H      -2.94511        2.86457       -1.56332
  C      -3.44302       -1.20222       -2.43848
  H      -2.94809       -2.18686       -2.46544
  H      -4.51049       -1.35551       -2.69094
  H      -2.99829       -0.58466       -3.23695
  C      -3.32165       -2.73145        0.37434
  H      -2.83677       -3.03557        1.31668
  H      -4.37168       -3.08414        0.40700
  H      -2.81134       -3.26924       -0.44174
  C      -3.36609       -0.50359        2.69906
  H      -2.86539        0.28104        3.29104
  H      -4.42736       -0.53330        3.01554
  H      -2.91002       -1.46935        2.97263

68
2, electronic energy = -4613.79342667 a.u.
  V      -1.39638        0.00460        0.00309
  C      -3.30226       -0.46153       -1.14735
  C      -3.36689        0.93328       -0.78227
  C      -3.36203        1.02043        0.64696
  C      -3.29466       -0.32194        1.17687
  C      -3.26860       -1.24341        0.06414
  C      -3.41194       -1.01466       -2.54458
  H      -2.88845       -1.97985       -2.64299
  H      -4.47499       -1.18065       -2.80651
  H      -2.99017       -0.32420       -3.29389
  C      -3.52362        2.09436       -1.72629
  H      -2.98508        2.98785       -1.37101
  H      -3.14267        1.85971       -2.73351
  H      -4.59403        2.35966       -1.82641
  C      -3.52264        2.28619        1.44435
  H      -3.12910        2.18102        2.46817
  H      -2.99844        3.13618        0.97832
  H      -4.59536        2.55032        1.52273
  C      -3.40333       -0.69846        2.63199
  H      -2.93707        0.05668        3.28668
  H      -4.46715       -0.78367        2.92765
  H      -2.92053       -1.66736        2.84001
  V       1.39638        0.00460        0.00313
  C      -3.34416       -2.74410        0.14663
  H      -2.81017       -3.22780       -0.68773
  H      -2.89850       -3.12692        1.07853
  H      -4.40056       -3.07613        0.11280
  C       3.30229       -0.46172       -1.14724
  C       3.26862       -1.24339        0.06439
  C       3.29463       -0.32173        1.17696
  C       3.36200        1.02055        0.64683
  C       3.36690        0.93315       -0.78239
  C       3.41200       -1.01509       -2.54436
  H       2.99027       -0.32476       -3.29380
  H       4.47505       -1.18115       -2.80623
  H       2.88849       -1.98029       -2.64262
  C       3.34418       -2.74407        0.14711
  H       2.89861       -3.12674        1.07913
  H       2.81011       -3.22790       -0.68711
  H       4.40058       -3.07610        0.11324
  C       3.40328       -0.69799        2.63215
  H       2.93697        0.05723        3.28670
  H       2.92053       -1.66689        2.84032
  H       4.46710       -0.78310        2.92785
  C       3.52258        2.28645        1.44400
  H       3.12894        2.18147        2.46780
  H       4.59529        2.55056        1.52242
  H       2.99844        3.13638        0.97778
  C       3.52365        2.09407       -1.72661
  H       3.14270        1.85926       -2.73379
  H       2.98513        2.98762       -1.37148
  H       4.59406        2.35933       -1.82678
  B      -0.00001        1.58915        0.88901
  B       0.00001        1.59004       -0.87813
  Cl      0.00004        3.25049       -1.69919
  Cl     -0.00005       -3.19396        1.75300
  Cl      0.00004       -3.20940       -1.71499
  B      -0.00001       -1.55182        0.89349
  B       0.00001       -1.55663       -0.87440
  H       0.98447       -0.93668        1.43739
  H       0.98343       -0.94522       -1.42536
  H       0.98916        0.98101        1.43156
  H      -0.98451       -0.93667        1.43736
  H      -0.98340       -0.94523       -1.42539
  H      -0.98920        0.98101        1.43154
  H       0.98687        0.98165       -1.42542
  H      -0.98684        0.98166       -1.42545
  Cl     -0.00003        3.24353        1.72218

68
3, electronic energy = -3694.45270162 a.u.
  V      -1.38069        0.00016        0.20817
  C      -3.26281       -0.00532        1.43110
  C      -3.29216       -1.17245        0.57712
  C      -3.34268       -0.71676       -0.78317
  C      -3.35749       -0.01138        2.93512
  C      -3.36761       -2.60742        1.02531
  H      -4.41990       -2.95146        1.06184
  H      -2.93765       -2.74207        2.03139
  H      -2.81637       -3.27544        0.34263
  C      -3.48915       -1.59997       -1.99421
  H      -2.93282       -2.54507       -1.88112
  H      -3.12346       -1.10584       -2.90947
  H      -4.55533       -1.85209       -2.15527
  V       1.38069        0.00020        0.20816
  C       3.34298       -0.71864       -0.78165
  C       3.29262       -1.17145        0.57956
  C       3.26280       -0.00256        1.43110
  C       3.48945       -1.60446       -1.99078
  H       3.12333       -1.11251       -2.90704
  H       2.93338       -2.54943       -1.87542
  H       4.55565       -1.85662       -2.15156
  C       3.36843       -2.60547        1.03074
  H       4.42078       -2.94926        1.06764
  H       2.81711       -3.27502        0.34962
  H       2.93882       -2.73808        2.03723
  C       3.35748       -0.00551        2.93513
  H       2.87661       -0.89600        3.37291
  H       2.87784        0.88398        3.37630
  H       4.41755       -0.00683        3.25601
  B       0.00004       -1.57425        1.09612
  H      -0.98907       -0.99218        1.65296
  H       0.00011       -2.70035        1.54467
  H       0.98910       -0.99212        1.65298
  B      -0.00001       -1.57954       -0.65840
  H      -0.99077       -0.97902       -1.21428
  H       0.99087       -0.97918       -1.21425
  Cl     -0.00023       -3.26168       -1.46471
  C      -3.29423        1.16864        0.58661
  C      -3.34397        0.72415       -0.77722
  H      -2.87623       -0.90254        3.37109
  H      -2.87826        0.87742        3.37810
  H      -4.41757       -0.01381        3.25598
  C      -3.37134        2.59990        1.04623
  H      -4.42391        2.94290        1.08388
  H      -2.94302        2.72677        2.05400
  H      -2.81962        3.27375        0.36968
  C      -3.49058        1.61737       -1.98084
  H      -2.93531        2.56199       -1.85908
  H      -3.12332        1.13166       -2.89996
  H      -4.55690        1.86959       -2.14072
  C       3.34368        0.72228       -0.77876
  C       3.29377        1.16965        0.58417
  C       3.49029        1.61292       -1.98430
  H       3.12338        1.12505       -2.90242
  H       2.93479        2.55769       -1.86476
  H       4.55658        1.86504       -2.14451
  C       3.37053        2.60187        1.04085
  H       4.42304        2.94514        1.07804
  H       2.81883        3.27424        0.36282
  H       2.94197        2.73074        2.04826
  B      -0.00003        1.57494        1.09609
  H      -0.98913        0.99292        1.65298
  H      -0.00008        2.70108        1.54451
  H       0.98912        0.99298        1.65294
  B       0.00000        1.58029       -0.65841
  H      -0.99089        0.97992       -1.21421
  H       0.99077        0.97975       -1.21427
  Cl      0.00022        3.26253       -1.46442

68
4, electronic energy = -4154.12376087 a.u.
  V      -1.38833        0.14999        0.12871
  C      -3.31335       -0.02885       -1.07334
  C      -3.35218        1.25453       -0.41403
  C      -3.33171        1.03119        0.99950
  C      -3.28564       -0.39522        1.22495
  C      -3.28672       -1.05433       -0.06068
  C      -3.43858       -0.25966       -2.55713
  H      -2.95002       -1.19807       -2.86654
  H      -4.50559       -0.32423       -2.84629
  H      -2.98700        0.56101       -3.13927
  C      -3.50019        2.59268       -1.08635
  H      -2.93777        3.38232       -0.56228
  H      -3.13950        2.57001       -2.12747
  H      -4.56659        2.89036       -1.10812
  C      -3.44329        2.09828        2.05479
  H      -3.03572        1.76001        3.02152
  H      -2.89996        3.01375        1.76715
  H      -4.50405        2.37195        2.21619
  C      -3.38937       -1.07905        2.56405
  H      -2.90695       -0.49161        3.36329
  H      -4.45198       -1.21423        2.84512
  H      -2.91833       -2.07562        2.54957
  V       1.38834        0.14997        0.12873
  C      -3.37410       -2.53763       -0.29932
  H      -2.90351       -2.82526       -1.25367
  H      -2.86686       -3.11112        0.49334
  H      -4.43321       -2.86144       -0.33032
  C       3.31338       -0.02902       -1.07329
  C       3.28672       -1.05438       -0.06051
  C       3.28562       -0.39512        1.22505
  C       3.33169        1.03127        0.99942
  C       3.35219        1.25444       -0.41413
  C       3.43862       -0.26000       -2.55705
  H       2.98708        0.56061       -3.13929
  H       4.50564       -0.32464       -2.84618
  H       2.95004       -1.19844       -2.86637
  C       3.37410       -2.53770       -0.29899
  H       2.86695       -3.11111        0.49379
  H       2.90340       -2.82545       -1.25325
  H       4.43321       -2.86151       -0.33007
  C       3.38931       -1.07878        2.56422
  H       2.90685       -0.49126        3.36339
  H       2.91829       -2.07536        2.54985
  H       4.45192       -1.21391        2.84535
  C       3.44325        2.09849        2.05458
  H       3.03560        1.76037        3.02134
  H       4.50401        2.37213        2.21602
  H       2.89998        3.01394        1.76679
  C       3.50023        2.59250       -1.08661
  H       3.13961        2.56970       -2.12775
  H       2.93776        3.38221       -0.56268
  H       4.56663        2.89020       -1.10834
  B       0.00001        1.50635        1.33057
  H       0.00001        2.50948        2.01057
  B       0.00002        1.89772       -0.37538
  Cl      0.00005        3.71139       -0.79595
  Cl     -0.00006       -3.35509        1.15535
  Cl      0.00001       -2.61513       -2.24771
  B      -0.00002       -1.56702        0.66108
  B       0.00000       -1.18687       -1.06262
  H       0.98634       -1.08018        1.32209
  H       0.98820       -0.47220       -1.46497
  H       0.99060        0.82200        1.75349
  H      -0.98636       -1.08015        1.32209
  H      -0.98819       -0.47219       -1.46498
  H      -0.99062        0.82203        1.75347
  H       0.98752        1.42202       -1.04781
  H      -0.98750        1.42205       -1.04781

112
5, electronic energy = -13298.01655620 a.u.
  V      -0.26534        0.00589       -1.37241
  Se      1.41341       -3.49045       -0.39967
  Se     -1.66673       -3.36393        0.44401
  C       0.33945       -0.76929       -3.45323
  C       0.42921        0.67590       -3.45439
  C      -0.88165        1.20574       -3.19310
  C      -1.78119        0.08682       -3.01485
  C      -1.02490       -1.13500       -3.18710
  C       1.44336       -1.75322       -3.74839
  H       1.24822       -2.27866       -4.70241
  H       1.52653       -2.51796       -2.95222
  H       2.42043       -1.25092       -3.84092
  C       1.64914        1.51573       -3.74143
  H       2.56695        0.90492       -3.75845
  H       1.78169        2.30204       -2.97392
  H       1.55746        2.01193       -4.72620
  C      -1.26974        2.66371       -3.19536
  H      -0.44583        3.28521       -3.58368
  H      -1.51202        3.04797       -2.18472
  H      -2.15337        2.82809       -3.83933
  C      -3.27753        0.18508       -2.86838
  H      -3.75841        0.22647       -3.86607
  H      -3.57469        1.09450       -2.31934
  H      -3.69572       -0.68416       -2.33383
  C      -1.58144       -2.53864       -3.17975
  H      -1.74527       -2.93950       -2.15944
  H      -0.89033       -3.23298       -3.68645
  H      -2.54919       -2.57421       -3.71167
  B       0.79414       -1.58584       -0.17027
  H       1.16433       -0.99785       -1.24766
  H       1.56526       -1.06289        0.69447
  C       3.33975       -3.34543       -0.31703
  C       4.05855       -4.44214        0.20198
  H       3.51434       -5.31346        0.58391
  C       5.46086       -4.42435        0.22760
  H       6.00421       -5.28685        0.63076
  C       6.16508       -3.30741       -0.25127
  H       7.26032       -3.29413       -0.23207
  C       5.45192       -2.20914       -0.75775
  H       5.99012       -1.33783       -1.14923
  C       4.04781       -2.22289       -0.78988
  H       3.50718       -1.36390       -1.20250
  B      -0.91356       -1.51707        0.17955
  H      -1.63468       -0.95873       -0.70691
  H      -1.24830       -0.87707        1.23916
  C      -3.57712       -3.14183        0.26869
  C      -4.22104       -1.88958        0.25975
  H      -3.63782       -0.96795        0.35921
  C      -5.61671       -1.81458        0.11583
  H      -6.10058       -0.83120        0.09563
  C      -6.38641       -2.98142       -0.00699
  H      -7.47463       -2.91801       -0.11559
  C      -5.74576       -4.23196        0.00668
  H      -6.33209       -5.15280       -0.09314
  C      -4.35223       -4.31326        0.13399
  H      -3.85913       -5.29234        0.12777
  V       0.26541       -0.00577        1.37230
  Se     -1.41342        3.49068        0.39923
  Se      1.66689        3.36420       -0.44369
  C      -0.33884        0.77024        3.45314
  C      -0.43006       -0.67486        3.45412
  C       0.88033       -1.20599        3.19289
  C       1.78099       -0.08794        3.01482
  C       1.02586        1.13462        3.18713
  C      -1.44187        1.75519        3.74822
  H      -1.24584        2.28108        4.70181
  H      -1.52492        2.51951        2.95163
  H      -2.41924        1.25364        3.84159
  C      -1.65089       -1.51346        3.74097
  H      -2.56828       -0.90197        3.75630
  H      -1.78325       -2.30050        2.97419
  H      -1.56058       -2.00856        4.72641
  C       1.26702       -2.66433        3.19509
  H       0.44184       -3.28523        3.58165
  H       1.51067       -3.04827        2.18467
  H       2.14935       -2.82987        3.84056
  C       3.27725       -0.18761        2.86849
  H       3.75804       -0.22898        3.86623
  H       3.57360       -1.09755        2.31989
  H       3.69625        0.68101        2.33358
  C       1.58359        2.53778        3.17979
  H       1.74642        2.93903        2.15947
  H       0.89364        3.23242        3.68769
  H       2.55202        2.57233        3.71050
  B      -0.79409        1.58606        0.17013
  H      -1.16420        0.99820        1.24757
  H      -1.56522        1.06307       -0.69454
  C      -3.33979        3.34527        0.31778
  C      -4.05918        4.44193       -0.20050
  H      -3.51544        5.31352       -0.58249
  C      -5.46151        4.42375       -0.22532
  H      -6.00531        5.28623       -0.62791
  C      -6.16514        3.30648        0.25361
  H      -7.26040        3.29290        0.23503
  C      -5.45140        2.20826        0.75938
  H      -5.98913        1.33667        1.15089
  C      -4.04727        2.22240        0.79072
  H      -3.50619        1.36344        1.20281
  B       0.91361        1.51730       -0.17969
  H       1.63464        0.95900        0.70684
  H       1.24838        0.87742       -1.23934
  C       3.57732        3.14186       -0.26922
  C       4.22111        1.88955       -0.26025
  H       3.63776        0.96796       -0.35928
  C       5.61683        1.81445       -0.11689
  H       6.10062        0.83104       -0.09666
  C       6.38671        2.98123        0.00533
  H       7.47497        2.91773        0.11350
  C       5.74618        4.23183       -0.00839
  H       6.33265        5.15264        0.09094
  C       4.35261        4.31325       -0.13517
  H       3.85962        5.29238       -0.12902

79
6, electronic energy = -5405.83246658 a.u.
  V      -1.17614        1.40860        0.10001
  V      -1.24726       -1.34759        0.09631
  Se      2.19981       -0.06107       -1.50371
  B       0.47107       -0.01211       -0.48589
  H       0.48656       -0.99849        0.32153
  H       0.53995        0.96683        0.32864
  B      -0.81705        0.02448       -1.66153
  H      -1.58769        1.03872       -1.59961
  H      -1.63870       -0.95160       -1.60370
  H      -0.43720        0.01891       -2.81724
  B      -2.92623        0.07360        0.68751
  H      -2.96925       -0.92130       -0.12096
  H      -2.91750        1.07591       -0.11317
  H      -4.03327        0.10177        1.18876
  B      -1.62534        0.03706        1.86152
  H      -0.79480        1.01557        1.80065
  H      -0.84469       -0.97931        1.79594
  H      -1.99749        0.04343        3.01897
  C      -2.00364        3.36920        0.83738
  C      -0.60886        3.34288        1.19592
  C       0.17016        3.31099       -0.01819
  C      -0.73506        3.29852       -1.12566
  C      -2.08313        3.33990       -0.60581
  C      -3.16241        3.51959        1.78709
  H      -2.94933        3.05069        2.76194
  H      -4.07528        3.04423        1.39099
  H      -3.39068        4.58848        1.96895
  C      -0.05685        3.47990        2.59131
  H       0.90979        2.96137        2.70422
  H      -0.74781        3.06519        3.34355
  H       0.10590        4.54706        2.83847
  C       1.67205        3.34579       -0.14348
  H       2.05634        2.46773       -0.69811
  H       2.16206        3.36064        0.84362
  H       1.99088        4.25230       -0.69144
  C      -0.31515        3.31483       -2.57187
  H      -0.03535        4.33954       -2.88569
  H      -1.12400        2.97083       -3.23731
  H       0.55640        2.65822       -2.73894
  C      -3.33762        3.50312       -1.42470
  H      -3.52363        4.57387       -1.63901
  H      -4.22240        3.11199       -0.89583
  H      -3.26882        2.97890       -2.39284
  C      -2.24771       -3.23194       -0.61160
  C      -0.89477       -3.26152       -1.11936
  C      -0.00125       -3.31800       -0.00331
  C      -0.79170       -3.30681        1.20357
  C      -2.18242       -3.26097        0.83227
  C      -3.50202       -3.33306       -1.44064
  H      -3.74887       -4.39408       -1.64165
  H      -3.39254       -2.82832       -2.41537
  H      -4.36740       -2.88293       -0.92679
  C      -0.46160       -3.30264       -2.56117
  H       0.44195       -2.68864       -2.72047
  H      -1.24614       -2.92256       -3.23603
  H      -0.22747       -4.34048       -2.86923
  C       1.49802       -3.42984       -0.11503
  H       1.77565       -4.35804       -0.64896
  H       1.97833       -3.45698        0.87657
  H       1.92996       -2.57891       -0.67683
  C      -0.26137       -3.46641        2.60498
  H      -0.93095       -3.00237        3.34774
  H       0.73511       -3.00882        2.72246
  H      -0.16824       -4.53941        2.86266
  C      -3.35514       -3.34864        1.77264
  H      -3.63448       -4.40406        1.96163
  H      -4.24130       -2.83531        1.36384
  H      -3.12949       -2.88130        2.74543
  C       3.56729       -0.08995       -0.14452
  C       3.28782       -0.08330        1.23642
  H       2.25040       -0.06185        1.58717
  C       4.33694       -0.10401        2.17038
  H       4.10256       -0.09819        3.24162
  C       5.67346       -0.13177        1.74311
  H       6.48892       -0.14756        2.47455
  C       5.95458       -0.13907        0.36607
  H       6.99339       -0.16077        0.01600
  C       4.91240       -0.11835       -0.57093
  H       5.14092       -0.12385       -1.64333