  26
1-NH2-ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -387.573409
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.684615
 B     1.490259     0.000000     0.860284
 B     1.230963     1.039259    -0.558812
 B    -0.469936     1.540936    -0.558819
 B    -1.251728     0.808718     0.860251
 B     1.213917     0.978825     2.320348
 B     2.006530     1.685406     0.894260
 B     0.782106     2.651780     0.026508
 B    -0.770748     2.504540     0.894226
 B    -0.488447     1.480921     2.320333
 B     0.770949     2.613876     1.799536
 N    -0.359547    -1.219042    -0.615063
 H     3.156328     1.953250     0.904988
 H    -1.591172     3.353470     0.904953
 H     1.048409     3.554583     2.456853
 H     1.066161     3.614819    -0.595717
 H    -2.317011     0.308024     0.838289
 H    -1.077321     1.567572    -1.570195
 H    -1.117046     1.477212     3.317367
 H     1.739892     0.634578     3.317380
 H     2.113311    -0.998662     0.838310
 H     1.755607     0.732010    -1.570175
 H    -0.279412    -0.947336     2.114983
 H     0.389446    -1.610818    -1.167006
 H    -1.201408    -1.141714    -1.166798

   26
1-PH2-ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -674.172571
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.650552
 B     1.503639     0.000000     0.839266
 B     1.229836     1.034097    -0.578203
 B    -0.471500     1.536041    -0.578213
 B    -1.262819     0.816193     0.839218
 B     1.215665     0.978136     2.296417
 B     2.008580     1.688412     0.875321
 B     0.781229     2.647851     0.002533
 B    -0.770375     2.508301     0.875288
 B    -0.490046     1.481371     2.296390
 B     0.771205     2.613921     1.778463
 P    -0.480082    -1.627402    -0.791598
 H     3.157766     1.958676     0.883625
 H    -1.588772     3.359119     0.883588
 H     1.048534     3.553954     2.437028
 H     1.064946     3.609528    -0.621831
 H    -2.329995     0.318597     0.830531
 H    -1.076506     1.573756    -1.588956
 H    -1.110826     1.469399     3.298186
 H     1.730499     0.631123     3.298232
 H     2.129777    -0.997206     0.830587
 H     1.758420     0.737348    -1.588942
 H    -0.276456    -0.937032     2.105762
 H     0.589814    -1.666153    -1.718728
 H    -1.399836    -1.079288    -1.718623

   27
1-CH3-ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -371.529272
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.644643
 B     1.506359     0.000000     0.841302
 B     1.233494     1.026651    -0.573827
 B    -0.465663     1.535759    -0.573750
 B    -1.258190     0.828332     0.841426
 B     1.220692     0.974535     2.296148
 B     2.016562     1.684623     0.877923
 B     0.792236     2.643970     0.001262
 B    -0.757916     2.515982     0.877916
 B    -0.483606     1.485297     2.296171
 B     0.783169     2.613591     1.779054
 C    -0.382742    -1.277285    -0.723494
 H     3.166791     1.950780     0.886461
 H    -1.572221     3.370838     0.886455
 H     1.064247     3.551513     2.439170
 H     1.079930     3.604221    -0.623544
 H    -2.325584     0.331719     0.827686
 H    -1.070101     1.568809    -1.585905
 H    -1.102486     1.474400     3.299395
 H     1.731736     0.625131     3.299310
 H     2.124796    -1.001752     0.827639
 H     1.756476     0.721925    -1.586006
 H    -0.279781    -0.933625     2.104191
 H     0.437705    -1.612175    -1.353605
 H    -0.618024    -2.071917    -0.017444
 H    -1.255257    -1.107277    -1.349695

   27
1-SiH3-ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -622.923378
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.646219
 B     1.506129     0.000000     0.838267
 B     1.230753     1.032829    -0.576685
 B    -0.468982     1.536771    -0.576722
 B    -1.262763     0.820943     0.838281
 B     1.217793     0.977097     2.294776
 B     2.012067     1.688247     0.876024
 B     0.785054     2.648042     0.000735
 B    -0.766770     2.512098     0.876063
 B    -0.488419     1.482888     2.294811
 B     0.775338     2.615089     1.777020
Si    -0.474591    -1.600857    -0.916801
 H     3.161112     1.958994     0.884575
 H    -1.582597     3.365347     0.884649
 H     1.053737     3.554116     2.436863
 H     1.070310     3.610196    -0.622085
 H    -2.333253     0.329343     0.832599
 H    -1.074403     1.578694    -1.587912
 H    -1.107552     1.470811     3.297762
 H     1.730294     0.629457     3.297706
 H     2.135739    -0.995592     0.832543
 H     1.761160     0.738012    -1.587903
 H    -0.276275    -0.931931     2.111223
 H    -1.665564    -1.337143    -1.749485
 H     0.668000    -2.029392    -1.748766
 H    -0.778940    -2.625820     0.109022

   25
1-OH-ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -407.441427
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.663080
 B     1.503513     0.000000     0.861223
 B     1.232899     1.008839    -0.577758
 B    -0.472313     1.526606    -0.590869
 B    -1.260485     0.814677     0.831059
 B     1.216499     0.989174     2.302606
 B     2.012699     1.678784     0.871023
 B     0.788221     2.631889    -0.015954
 B    -0.764145     2.506192     0.856070
 B    -0.490429     1.486971     2.286749
 B     0.774054     2.615831     1.760395
 O    -0.388631    -1.165584    -0.607683
 H     0.375715    -1.581989    -1.022480
 H     3.162185     1.947217     0.875585
 H    -1.579277     3.359632     0.860554
 H     1.051116     3.562418     2.408877
 H     1.079869     3.584715    -0.649634
 H    -2.319624     0.305577     0.812254
 H    -1.069691     1.539704    -1.605574
 H    -1.117315     1.490547     3.284496
 H     1.730043     0.654777     3.309247
 H     2.110000    -1.010091     0.836428
 H     1.753571     0.682666    -1.585686
 H    -0.285472    -0.940130     2.105791

   25
1-SH-ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -730.413177
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.661894
 B     1.502699     0.000000     0.850032
 B     1.229206     1.026245    -0.580038
 B    -0.473427     1.535845    -0.583369
 B    -1.262689     0.812625     0.836905
 B     1.212999     0.984021     2.301442
 B     2.005754     1.685392     0.874358
 B     0.780734     2.644132    -0.001377
 B    -0.772008     2.506121     0.868554
 B    -0.491883     1.483320     2.295286
 B     0.767921     2.616516     1.773374
 S    -0.522573    -1.504343    -0.837051
 H     3.155478     1.952836     0.879747
 H    -1.592136     3.354895     0.876346
 H     1.044700     3.558841     2.428405
 H     1.067146     3.602112    -0.629632
 H    -2.326983     0.311493     0.825485
 H    -1.075852     1.561766    -1.594468
 H    -1.118163     1.476764     3.293487
 H     1.729844     0.639102     3.302864
 H     2.128690    -0.996139     0.838606
 H     1.756640     0.722312    -1.588721
 H    -0.280976    -0.939462     2.108047
 H     0.714673    -1.975792    -1.073744

   24
1-Cl-ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -791.814908
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.636158
 B     1.517994     0.000000     0.825659
 B     1.227099     1.005716    -0.612077
 B    -0.487406     1.509868    -0.612084
 B    -1.276400     0.821652     0.825664
 B     1.219222     0.992323     2.265459
 B     2.006398     1.687426     0.832908
 B     0.772164     2.626112    -0.052804
 B    -0.773710     2.504878     0.832914
 B    -0.488058     1.494332     2.265446
 B     0.770569     2.620657     1.725035
Cl    -0.441184    -1.500370    -0.800386
 H     3.154466     1.960408     0.831934
 H    -1.591296     3.355839     0.831934
 H     1.049628     3.569774     2.368719
 H     1.051451     3.575976    -0.696012
 H    -2.333640     0.309872     0.815184
 H    -1.090912     1.516860    -1.622505
 H    -1.102653     1.492913     3.270693
 H     1.735237     0.658476     3.270708
 H     2.129955    -1.002585     0.815175
 H     1.738344     0.684923    -1.622492
 H    -0.275207    -0.935916     2.093347

   24
1-O--ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -406.932214
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     2.291862
 B     1.402034     0.000000     1.413595
 B     1.263473     1.044136    -0.041687
 B    -0.543445     1.546366    -0.041695
 B    -1.200961     0.723456     1.413591
 B     1.193188     0.997330     2.889913
 B     1.962938     1.681104     1.461785
 B     0.732419     2.635247     0.574457
 B    -0.813950     2.452892     1.461756
 B    -0.507404     1.470004     2.889911
 B     0.729367     2.624166     2.340020
 O    -0.287051    -1.032743    -0.554897
 H     3.109144     1.990938     1.442865
 H    -1.635882     3.309754     1.442821
 H     0.999273     3.595208     2.967324
 H     1.005357     3.617227    -0.036454
 H    -2.286683     0.247883     1.393477
 H    -1.167060     1.780128    -1.022449
 H    -1.151366     1.518286     3.885255
 H     1.769706     0.706382     3.885254
 H     2.086642    -0.967614     1.393469
 H     1.918291     0.922566    -1.022427
 H    -0.252343    -0.907869     2.818768

   24
1-S--ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -729.897833
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.748536
 B     1.484794     0.000000     0.939672
 B     1.263597     1.073645    -0.444316
 B    -0.432146     1.600816    -0.444327
 B    -1.223104     0.841797     0.939679
 B     1.220020     0.942926     2.429570
 B     2.030490     1.678373     1.043037
 B     0.832113     2.676613     0.188299
 B    -0.721088     2.533753     1.043070
 B    -0.470404     1.468430     2.429570
 B     0.808757     2.601583     1.963779
 S    -0.452045    -1.454121    -0.854221
 H     3.187774     1.935637     1.070748
 H    -1.528547     3.401797     1.070790
 H     1.095292     3.523266     2.653003
 H     1.138000     3.660532    -0.400499
 H    -2.313574     0.399374     0.924747
 H    -1.029996     1.736484    -1.452070
 H    -1.110683     1.449051     3.424791
 H     1.736456     0.563962     3.424797
 H     2.132230    -0.982697     0.924749
 H     1.833007     0.846439    -1.452050
 H    -0.296020    -0.952204     2.155335

   26
3-NH2-ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -387.610358
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.595657
 B     1.587527     0.000000     0.797957
 B     1.213545     1.000120    -0.626337
 B    -0.502655     1.476623    -0.636016
 B    -1.293952     0.802472     0.797784
 B     1.213424     1.000234     2.222112
 B     1.987255     1.725461     0.797900
 B     0.735887     2.628732    -0.091382
 B    -0.807643     2.488020     0.797747
 B    -0.502756     1.476667     2.231608
 B     0.735781     2.628776     1.686945
 N     2.333957    -1.235266     0.797958
 H    -0.242460    -0.938333     2.066231
 H    -1.630401     3.334296     0.797689
 H     3.130973     2.022251     0.797941
 H     0.998886     3.581292    -0.738274
 H     0.998756     3.581413     2.333744
 H     1.728553     0.687851     3.237544
 H     1.728755     0.687710    -1.641711
 H    -1.098958     1.477728    -1.652785
 H    -2.349519     0.282477     0.797801
 H    -1.099141     1.477806     3.248330
 H    -0.242347    -0.938368    -0.470556
 H     2.867507    -1.452050     1.624799
 H     2.868821    -1.451239    -0.028245

   26
3-PH2-ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -674.185601
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.613138
 B     1.535017     0.000000     0.810898
 B     1.210714     1.002159    -0.624205
 B    -0.504619     1.484773    -0.631486
 B    -1.289330     0.800572     0.803728
 B     1.207622     1.008690     2.241112
 B     1.984757     1.710727     0.808633
 B     0.738349     2.627091    -0.084487
 B    -0.807617     2.490768     0.802893
 B    -0.507793     1.486867     2.240010
 B     0.735074     2.631783     1.693934
 P     2.540690    -1.672876     0.795970
 H    -0.266215    -0.930240     2.088053
 H    -1.632605     3.334853     0.800935
 H     3.128464     2.003185     0.809439
 H     1.008631     3.578994    -0.728822
 H     1.002170     3.585602     2.336650
 H     1.721033     0.698617     3.255846
 H     1.728410     0.688948    -1.636014
 H    -1.105109     1.481157    -1.645363
 H    -2.342647     0.276865     0.803335
 H    -1.112996     1.485323     3.251171
 H    -0.259483    -0.932820    -0.473413
 H     3.534786    -1.250509    -0.121115
 H     3.326679    -1.400278     1.943634

   27
3-CH3-ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -371.541045
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.616210
 B     1.536158     0.000000     0.808246
 B     1.193329     1.014562    -0.624171
 B    -0.523043     1.482454    -0.627745
 B    -1.295938     0.786178     0.808016
 B     1.193150     1.014768     2.240475
 B     1.966211     1.718413     0.808179
 B     0.712437     2.632581    -0.081575
 B    -0.832053     2.482385     0.807948
 B    -0.523238     1.482592     2.243810
 B     0.712277     2.632665     1.697684
 C     2.428283    -1.301293     0.808449
 H    -0.256568    -0.932354     2.091871
 H    -1.664691     3.319181     0.807853
 H     3.108130     2.021634     0.808169
 H     0.974537     3.588733    -0.723414
 H     0.974318     3.588893     2.339438
 H     1.716770     0.703893     3.250436
 H     1.717088     0.703622    -1.634055
 H    -1.129331     1.475425    -1.638566
 H    -2.345650     0.254372     0.808034
 H    -1.129640     1.475598     3.254559
 H    -0.256428    -0.932419    -0.475590
 H     3.063613    -1.339498     1.693871
 H     1.838895    -2.221118     0.793117
 H     3.085058    -1.324262    -0.061689

   27
3-SiH3-ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -622.920805
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.618331
 B     1.527149     0.000000     0.809164
 B     1.203949     1.008873    -0.623942
 B    -0.512627     1.486755    -0.627010
 B    -1.289797     0.793643     0.809164
 B     1.203949     1.008873     2.242274
 B     1.975974     1.713976     0.809163
 B     0.727118     2.632108    -0.080605
 B    -0.816711     2.489403     0.809140
 B    -0.512628     1.486756     2.245342
 B     0.727085     2.632138     1.698949
Si     2.686393    -1.647042     0.809257
 H    -0.266426    -0.927428     2.098065
 H    -1.646325     3.329224     0.809120
 H     3.118803     2.010465     0.809159
 H     0.993701     3.585873    -0.723699
 H     0.993627     3.585893     2.342073
 H     1.719703     0.701182     3.256981
 H     1.719704     0.701180    -1.638653
 H    -1.117711     1.482140    -1.638251
 H    -2.341603     0.266533     0.809151
 H    -1.117727     1.482141     3.256573
 H    -0.266410    -0.927431    -0.479734
 H     4.122871    -1.280083     0.808079
 H     2.411936    -2.482260     2.009840
 H     2.410330    -2.483557    -0.390063

   25
3-OH-ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -407.4991174
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.625802
 B     1.540042     0.000000     0.810633
 B     1.189468     1.015076    -0.628199
 B    -0.521833     1.487292    -0.623895
 B    -1.289024     0.781337     0.814063
 B     1.191209     1.013261     2.251525
 B     1.973788     1.708510     0.811431
 B     0.721067     2.627718    -0.077710
 B    -0.824045     2.480962     0.813849
 B    -0.520155     1.487230     2.250833
 B     0.722814     2.626979     1.703268
 O     2.246380    -1.190071     0.808113
 H     3.198782    -1.078793     0.832338
 H    -0.240660    -0.940578     2.094140
 H    -1.652110     3.321651     0.814410
 H     3.118495     2.005278     0.811108
 H     0.988076     3.585268    -0.715122
 H     0.991040     3.584006     2.340968
 H     1.723703     0.693167     3.253760
 H     1.720176     0.695065    -1.631282
 H    -1.133218     1.485546    -1.631368
 H    -2.341370     0.255400     0.813972
 H    -1.129621     1.484997     3.259476
 H    -0.242163    -0.940051    -0.468672

   25
3-SH-ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -730.447542
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.609970
 B     1.543841     0.000000     0.790738
 B     1.211222     1.007542    -0.635648
 B    -0.502108     1.488974    -0.626335
 B    -1.285954     0.808461     0.813854
 B     1.225231     0.994866     2.227917
 B     1.996620     1.708164     0.793581
 B     0.744631     2.629608    -0.084716
 B    -0.793520     2.495155     0.812147
 B    -0.489515     1.486245     2.244250
 B     0.758312     2.623528     1.693040
 S     2.553942    -1.551505     0.711685
 H    -0.249656    -0.936039     2.081023
 H    -1.613583     3.343605     0.817584
 H     3.141850     1.991576     0.789213
 H     1.012039     3.583052    -0.727551
 H     1.033866     3.572224     2.339547
 H     1.746263     0.677078     3.236820
 H     1.721379     0.690295    -1.649289
 H    -1.109290     1.491647    -1.636088
 H    -2.341880     0.290255     0.814473
 H    -1.081963     1.485398     3.262850
 H    -0.262731    -0.931511    -0.473623
 H     2.956556    -1.526463     1.994106

   24
3-Cl-ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -791.870117
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.624402
 B     1.523905     0.000000     0.812186
 B     1.214927     1.000405    -0.626420
 B    -0.497262     1.488923    -0.624876
 B    -1.281297     0.801981     0.812205
 B     1.214926     1.000404     2.250821
 B     2.000293     1.695680     0.812182
 B     0.755064     2.621994    -0.077556
 B    -0.790736     2.491640     0.812198
 B    -0.497262     1.488924     2.249278
 B     0.755053     2.622018     1.701948
Cl     2.500647    -1.492664     0.812178
 H    -0.253413    -0.935683     2.095197
 H    -1.609098     3.341506     0.812196
 H     3.146967     1.972227     0.812164
 H     1.030403     3.573949    -0.718921
 H     1.030382     3.573976     2.343314
 H     1.737884     0.673708     3.254042
 H     1.737872     0.673717    -1.629650
 H    -1.102766     1.491529    -1.635432
 H    -2.337624     0.284963     0.812189
 H    -1.102767     1.491530     3.259835
 H    -0.253413    -0.935682    -0.470795

   24
3-O--ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -406.972848
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.556104
 B     2.364818     0.000000     0.778042
 B     1.204709     0.888902    -0.642609
 B    -0.486296     1.494004    -0.646397
 B    -1.278800     0.830431     0.778053
 B     1.204709     0.888902     2.198713
 B     2.066141     1.648372     0.778039
 B     0.824005     2.542500    -0.131595
 B    -0.716919     2.511427     0.778030
 B    -0.486297     1.494005     2.202502
 B     0.824005     2.542510     1.687686
 O     2.975565    -1.070132     0.778039
 H    -0.312514    -0.920110     2.026507
 H    -1.472020     3.426490     0.778020
 H     3.163469     2.114229     0.778043
 H     1.154894     3.503312    -0.746035
 H     1.154914     3.503325     2.302107
 H     1.678137     0.630558     3.256295
 H     1.678137     0.630558    -1.700191
 H    -1.085872     1.552603    -1.667400
 H    -2.377739     0.389584     0.778049
 H    -1.085871     1.552604     3.223503
 H    -0.312498    -0.920115    -0.470403

   24
3-S--ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -729.924111
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.553459
 B     2.054834     0.000000     0.776756
 B     1.213602     0.940586    -0.631258
 B    -0.506298     1.470717    -0.645569
 B    -1.303089     0.801999     0.776747
 B     1.213601     0.940566     2.184742
 B     2.017422     1.717512     0.776747
 B     0.750510     2.589049    -0.119833
 B    -0.793929     2.491140     0.776794
 B    -0.506307     1.470657     2.199087
 B     0.750518     2.589049     1.673341
 S     2.952172    -1.441880     0.776718
 H    -0.249276    -0.934773     2.028219
 H    -1.591471     3.368101     0.776824
 H     3.127333     2.135968     0.776754
 H     1.030641     3.551499    -0.754938
 H     1.030630     3.551487     2.308471
 H     1.676890     0.700421     3.247051
 H     1.676898     0.700471    -1.693571
 H    -1.087818     1.497368    -1.676631
 H    -2.380048     0.313637     0.776735
 H    -1.087817     1.497274     3.230155
 H    -0.249274    -0.934765    -0.474778

   26
4-NH2-ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -387.607448
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.613963
 B     1.505933     0.000000     0.784440
 B     1.265196     1.022964    -0.675363
 B    -0.467079     1.493464    -0.625242
 B    -1.269326     0.812954     0.806267
 B     1.228312     0.986953     2.235251
 B     2.010614     1.688424     0.808802
 B     0.776301     2.632405    -0.071206
 B    -0.768624     2.501863     0.808294
 B    -0.482898     1.490367     2.244895
 B     0.773225     2.617255     1.705904
 N     1.883434     0.616718    -1.922307
 H    -0.264748    -0.929160     2.090453
 H    -1.586078     3.353708     0.808698
 H     3.159947     1.963829     0.814653
 H     1.052307     3.588950    -0.708728
 H     1.055332     3.564820     2.352146
 H     2.131281    -0.997637     0.777558
 H     1.746310     0.659770     3.242174
 H    -1.071715     1.505327    -1.638549
 H    -2.335198     0.314717     0.799743
 H    -1.088040     1.496558     3.255924
 H    -0.263451    -0.921797    -0.491819
 H     1.642414     1.133326    -2.752283
 H     2.867663     0.404691    -1.912354

   26
4-PH2-ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -674.186305
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.617418
 B     1.514713     0.000000     0.800544
 B     1.229301     0.997851    -0.644109
 B    -0.485866     1.489853    -0.629103
 B    -1.278263     0.808897     0.808319
 B     1.219096     0.994554     2.241991
 B     2.000681     1.691361     0.807696
 B     0.765511     2.623552    -0.078395
 B    -0.781173     2.497643     0.806531
 B    -0.491732     1.491836     2.243972
 B     0.761327     2.621197     1.701225
 P     2.040046     0.416491    -2.326006
 H    -0.266615    -0.929736     2.091814
 H    -1.598018     3.349548     0.803039
 H     3.147281     1.971754     0.808230
 H     1.040846     3.575734    -0.720139
 H     1.039360     3.573371     2.341572
 H     2.134726    -1.000326     0.801077
 H     1.736949     0.672588     3.250297
 H    -1.095297     1.497676    -1.638430
 H    -2.338015     0.298590     0.804329
 H    -1.098249     1.498044     3.254238
 H    -0.264619    -0.927602    -0.480747
 H     1.912904     1.651931    -3.009093
 H     3.390554     0.637431    -1.954717

   27
4-CH3-ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -371.539348
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.624110
 B     1.504317     0.000000     0.807317
 B     1.229275     0.993885    -0.655758
 B    -0.495143     1.489062    -0.619971
 B    -1.279876     0.806979     0.815882
 B     1.217454     0.999174     2.245589
 B     1.996048     1.686880     0.804706
 B     0.754804     2.617082    -0.079305
 B    -0.788142     2.494861     0.814186
 B    -0.493123     1.492114     2.250943
 B     0.760957     2.621720     1.698222
 C     1.940917     0.603267    -2.017083
 H    -0.266915    -0.929192     2.099274
 H    -1.606707     3.345522     0.813475
 H     3.143504     1.967687     0.802361
 H     1.029872     3.569335    -0.722999
 H     1.040238     3.575031     2.337014
 H     2.130257    -0.997175     0.804940
 H     1.738691     0.677460     3.252562
 H    -1.105055     1.494154    -1.629527
 H    -2.339436     0.295248     0.816132
 H    -1.098949     1.496795     3.261813
 H    -0.274990    -0.929004    -0.472246
 H     2.258624     1.503078    -2.545472
 H     2.830075    -0.008618    -1.859630
 H     1.279681     0.056367    -2.692058

   27
4-SiH3-ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -622.922011
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.622683
 B     1.511369     0.000000     0.803372
 B     1.222925     0.993703    -0.642314
 B    -0.493285     1.487896    -0.626557
 B    -1.279402     0.803968     0.813406
 B     1.216789     0.997918     2.245073
 B     1.995800     1.692917     0.807951
 B     0.755892     2.620737    -0.076815
 B    -0.789396     2.494593     0.811130
 B    -0.495197     1.492268     2.249453
 B     0.756280     2.623108     1.701603
Si     2.118352     0.495103    -2.376551
 H    -0.264461    -0.930740     2.096508
 H    -1.608757     3.344087     0.807442
 H     3.142248     1.974991     0.809716
 H     1.027513     3.573923    -0.719323
 H     1.032904     3.576171     2.341356
 H     2.133315    -0.999350     0.812753
 H     1.737766     0.676107     3.251851
 H    -1.111487     1.497074    -1.630759
 H    -2.338227     0.291360     0.810002
 H    -1.102697     1.496138     3.259348
 H    -0.271534    -0.930079    -0.471876
 H     1.968016     1.570898    -3.388581
 H     3.567948     0.227249    -2.191761
 H     1.501830    -0.742428    -2.934528

   25
4-OH-ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -407.495411
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.613132
 B     1.512598     0.000000     0.809892
 B     1.256452     1.007004    -0.653930
 B    -0.484578     1.489432    -0.618489
 B    -1.280518     0.814806     0.810620
 B     1.216137     0.996248     2.248940
 B     2.009414     1.686393     0.823298
 B     0.773333     2.619859    -0.078544
 B    -0.777910     2.499670     0.805217
 B    -0.491912     1.493261     2.243590
 B     0.768155     2.619997     1.700983
 O     1.891887     0.599883    -1.823084
 H    -0.268233    -0.928039     2.089712
 H    -1.590724     3.355667     0.801714
 H     3.156460     1.965386     0.821704
 H     1.053057     3.572213    -0.721915
 H     1.044007     3.573706     2.340296
 H     2.134411    -0.998434     0.798500
 H     1.725385     0.671749     3.260872
 H    -1.070915     1.495944    -1.642607
 H    -2.342033     0.307673     0.809254
 H    -1.098672     1.499597     3.253417
 H    -0.262442    -0.925602    -0.485607
 H     1.772582     1.202330    -2.559760

   25
4-SH-ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -730.447683
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.619327
 B     1.509543     0.000000     0.797003
 B     1.232778     1.010779    -0.646390
 B    -0.483147     1.495940    -0.626793
 B    -1.273944     0.808033     0.808357
 B     1.222853     0.992546     2.239723
 B     2.003304     1.693662     0.806789
 B     0.764541     2.632606    -0.072833
 B    -0.779726     2.499598     0.811512
 B    -0.489059     1.490637     2.246522
 B     0.763732     2.620987     1.704572
 S     2.003244     0.569746    -2.281242
 H    -0.264972    -0.930745     2.092804
 H    -1.599365     3.348604     0.811053
 H     3.150642     1.970731     0.805606
 H     1.041656     3.582410    -0.715796
 H     1.044417     3.570097     2.348095
 H     2.135369    -0.996100     0.790599
 H     1.744343     0.668612     3.245442
 H    -1.088908     1.501886    -1.637750
 H    -2.335720     0.302156     0.802078
 H    -1.094958     1.495626     3.256892
 H    -0.261089    -0.924024    -0.488804
 H     3.156730     0.082088    -1.792001

   24
4-Cl-ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -791.869593
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.621085
 B     1.511884     0.000000     0.818871
 B     1.222788     1.003302    -0.629090
 B    -0.496978     1.495104    -0.622910
 B    -1.280543     0.806901     0.809867
 B     1.213831     1.000712     2.250524
 B     2.001401     1.691978     0.815769
 B     0.758335     2.626022    -0.078664
 B    -0.788717     2.496604     0.810720
 B    -0.496642     1.491743     2.246662
 B     0.758399     2.623690     1.699995
Cl     2.030912     0.544547    -2.164377
 H    -0.267290    -0.930006     2.094611
 H    -1.606596     3.347051     0.808376
 H     3.147268     1.970915     0.806583
 H     1.038530     3.572654    -0.724840
 H     1.035307     3.577135     2.338367
 H     2.137498    -0.994929     0.803304
 H     1.729803     0.679828     3.259773
 H    -1.087883     1.495987    -1.641339
 H    -2.338825     0.294026     0.806173
 H    -1.104796     1.496541     3.255392
 H    -0.258670    -0.926390    -0.485853

   24
4-O--ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -406.943299
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.623289
 B     1.481580     0.000000     0.692636
 B     1.661485     1.385675    -0.943571
 B    -0.419579     1.475388    -0.622567
 B    -1.254052     0.836191     0.818585
 B     1.242957     0.948904     2.196505
 B     2.069613     1.657440     0.796653
 B     0.798254     2.664334    -0.097315
 B    -0.736636     2.491576     0.799105
 B    -0.442369     1.506731     2.245279
 B     0.839460     2.596863     1.676574
 O     2.201145     1.047325    -2.016614
 H    -0.274151    -0.915592     2.121290
 H    -1.521183     3.382145     0.820888
 H     3.210355     1.960502     0.934190
 H     1.021042     3.708066    -0.621660
 H     1.131454     3.543759     2.331133
 H     2.097141    -1.013012     0.738922
 H     1.786790     0.638993     3.202508
 H    -1.070803     1.515297    -1.614262
 H    -2.341008     0.368644     0.840489
 H    -1.023521     1.554114     3.275284
 H    -0.337315    -0.922454    -0.448170

   24
4-S--ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -729.906742
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.631191
 B     1.494712     0.000000     0.752121
 B     1.317264     1.035378    -0.775414
 B    -0.482615     1.483091    -0.612156
 B    -1.270826     0.811212     0.832237
 B     1.227840     0.979603     2.223692
 B     2.007199     1.678274     0.789487
 B     0.760828     2.621367    -0.085704
 B    -0.774832     2.488979     0.826816
 B    -0.478233     1.486835     2.263809
 B     0.782597     2.605865     1.695409
 S     2.082608     0.549753    -2.286625
 H    -0.255021    -0.930953     2.109653
 H    -1.591734     3.348273     0.840254
 H     3.153549     1.969011     0.829954
 H     1.007024     3.609597    -0.689560
 H     1.069512     3.558367     2.342066
 H     2.114883    -1.002184     0.785041
 H     1.765552     0.658598     3.227775
 H    -1.133153     1.511867    -1.597059
 H    -2.341910     0.313234     0.842015
 H    -1.071059     1.501206     3.287309
 H    -0.277251    -0.923195    -0.481508

   26
8-NH2-ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -387.602118
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.630271
 B     1.510736     0.000000     0.807035
 B     1.197140     1.000080    -0.634514
 B    -0.517569     1.490777    -0.616310
 B    -1.278580     0.801580     0.827191
 B     1.219651     0.984507     2.243946
 B     2.039042     1.701657     0.793919
 B     0.739323     2.618262    -0.088869
 B    -0.784736     2.495214     0.818670
 B    -0.479711     1.490276     2.255396
 B     0.776492     2.611372     1.691095
 N     3.459839     2.044447     0.826152
 H    -0.272260    -0.929251    -0.471567
 H    -1.602066     3.347041     0.834464
 H     1.061840     3.565306     2.329185
 H     1.019545     3.571771    -0.728518
 H    -2.337433     0.289301     0.834626
 H    -1.135515     1.491313    -1.620145
 H    -1.081466     1.503826     3.268718
 H     1.754094     0.669685     3.245647
 H     2.135169    -0.997914     0.796014
 H     1.712033     0.679073    -1.646508
 H    -0.264683    -0.931646     2.101676
 H     3.693855     3.009130     0.996213
 H     4.056898     1.665174     0.109420

   26
8-PH2-ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -674.185284
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.624649
 B     1.512790     0.000000     0.814076
 B     1.214884     0.994052    -0.622360
 B    -0.491279     1.492653    -0.625250
 B    -1.278170     0.806746     0.808829
 B     1.213070     0.998379     2.253450
 B     2.015580     1.690393     0.817466
 B     0.767377     2.617989    -0.074689
 B    -0.782439     2.497386     0.811484
 B    -0.499066     1.491465     2.247502
 B     0.759491     2.619759     1.705413
 P     3.921215     2.150676     0.714732
 H    -0.266388    -0.929739    -0.474513
 H    -1.597587     3.350865     0.808559
 H     1.036698     3.572740     2.344816
 H     1.047335     3.570077    -0.715347
 H    -2.338164     0.296722     0.807303
 H    -1.096211     1.501137    -1.636307
 H    -1.107849     1.498126     3.256416
 H     1.730674     0.675030     3.261507
 H     2.135827    -0.998260     0.815607
 H     1.739753     0.675356    -1.627829
 H    -0.268873    -0.929339     2.098599
 H     3.816003     3.440159     1.297524
 H     4.326890     1.535050     1.929262

   27
8-CH3-ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -371.537684
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.622647
 B     1.511706     0.000000     0.811011
 B     1.215667     0.994713    -0.621916
 B    -0.492942     1.492734    -0.624727
 B    -1.278709     0.806586     0.811255
 B     1.215727     0.994990     2.245472
 B     2.031988     1.696084     0.811704
 B     0.763341     2.617712    -0.076085
 B    -0.783002     2.495345     0.811810
 B    -0.493509     1.491525     2.248103
 B     0.762171     2.617122     1.700370
 C     3.573089     2.092957     0.811502
 H    -0.269009    -0.928996    -0.474271
 H    -1.599809     3.347830     0.811691
 H     1.041879     3.570022     2.340953
 H     1.041647     3.570764    -0.717196
 H    -2.338162     0.295050     0.811010
 H    -1.100386     1.499204    -1.634746
 H    -1.101429     1.496863     3.257845
 H     1.734958     0.673406     3.254418
 H     2.133291    -0.999967     0.811975
 H     1.735358     0.675277    -1.631262
 H    -0.268457    -0.929273     2.096721
 H     3.709805     3.139368     1.087514
 H     4.152997     1.496028     1.517811
 H     4.027365     1.959387    -0.171866

   27
8-SiH3-ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -622.922472
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.619334
 B     1.515019     0.000000     0.809913
 B     1.217876     0.996183    -0.625561
 B    -0.492717     1.491673    -0.627187
 B    -1.280089     0.808839     0.809754
 B     1.217786     0.996329     2.244519
 B     2.017303     1.689427     0.809461
 B     0.762511     2.620639    -0.080046
 B    -0.783581     2.496237     0.809368
 B    -0.492577     1.492569     2.246087
 B     0.763464     2.621294     1.697934
Si     3.969668     2.188724     0.813572
 H    -0.267413    -0.929091    -0.475478
 H    -1.599064     3.349620     0.809375
 H     1.036433     3.574118     2.340460
 H     1.036102     3.573148    -0.722161
 H    -2.339507     0.297121     0.809808
 H    -1.097733     1.497840    -1.638379
 H    -1.097401     1.499386     3.257377
 H     1.730867     0.674934     3.256049
 H     2.132909    -1.001347     0.809331
 H     1.730640     0.673582    -1.637008
 H    -0.267570    -0.928935     2.094986
 H     4.404785     2.665707     2.153945
 H     4.833577     1.028639     0.456741
 H     4.256026     3.271120    -0.164998

   25
8-OH-ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -407.492442
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.628486
 B     1.512380     0.000000     0.814221
 B     1.203993     0.989745    -0.627717
 B    -0.502867     1.488050    -0.621925
 B    -1.281450     0.800055     0.814278
 B     1.204011     0.989690     2.256195
 B     2.026460     1.703693     0.814237
 B     0.751693     2.614467    -0.077851
 B    -0.788634     2.493118     0.814259
 B    -0.502837     1.488048     2.250438
 B     0.751736     2.614414     1.706356
 O     3.397451     1.994001     0.814187
 H    -0.267903    -0.931161    -0.470489
 H    -1.606257     3.344728     0.814281
 H     1.037826     3.569167     2.342892
 H     1.037763     3.569232    -0.714370
 H    -2.338352     0.284221     0.814271
 H    -1.113204     1.494488    -1.630058
 H    -1.113153     1.494482     3.258584
 H     1.730884     0.675453     3.262297
 H     2.139052    -0.995488     0.814234
 H     1.730830     0.675485    -1.633833
 H    -0.267887    -0.931166     2.098975
 H     3.591919     2.932869     0.814731

   25
8-SH-ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -730.446733
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.629188
 B     1.511849     0.000000     0.812553
 B     1.206476     0.995957    -0.629731
 B    -0.502280     1.490947    -0.621222
 B    -1.278453     0.803372     0.816759
 B     1.211157     0.993369     2.255047
 B     2.011931     1.692222     0.810761
 B     0.757533     2.617230    -0.079158
 B    -0.782508     2.496581     0.815621
 B    -0.495822     1.489889     2.251994
 B     0.763516     2.616067     1.704593
 S     3.841426     2.085628     0.799827
 H    -0.267484    -0.930560    -0.472159
 H    -1.596550     3.350939     0.818025
 H     1.047402     3.568971     2.341613
 H     1.039319     3.569697    -0.717247
 H    -2.337778     0.292515     0.818322
 H    -1.112084     1.498399    -1.629296
 H    -1.102597     1.499703     3.261908
 H     1.740599     0.674917     3.257370
 H     2.140237    -0.994213     0.811620
 H     1.732259     0.677206    -1.633975
 H    -0.265597    -0.930781     2.101992
 H     3.710292     3.414710     0.946522

   24
8-Cl-ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -791.869813
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.624388
 B     1.508684     0.000000     0.812181
 B     1.208647     0.998601    -0.627873
 B    -0.500460     1.490700    -0.624965
 B    -1.281539     0.801261     0.812210
 B     1.208639     0.998594     2.252257
 B     1.995860     1.699930     0.812209
 B     0.747983     2.625900    -0.079213
 B    -0.794327     2.492698     0.812197
 B    -0.500458     1.490695     2.249383
 B     0.747991     2.625882     1.703641
Cl     3.746278     2.137963     0.812211
 H    -0.264573    -0.930024    -0.474822
 H    -1.613674     3.341806     0.812188
 H     1.033687     3.576342     2.341281
 H     1.033679     3.576361    -0.716853
 H    -2.338287     0.285637     0.812198
 H    -1.107498     1.494962    -1.634522
 H    -1.107491     1.494941     3.258944
 H     1.740408     0.684561     3.254688
 H     2.146178    -0.987531     0.812195
 H     1.740391     0.684560    -1.630315
 H    -0.264573    -0.930024     2.099210

   24
8-O--ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -406.915862
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.627533
 B     1.527409     0.000000     0.813753
 B     1.225365     0.979422    -0.617228
 B    -0.481795     1.489887    -0.617405
 B    -1.276331     0.795745     0.813776
 B     1.225373     0.979429     2.244733
 B     2.212405     1.761865     0.813750
 B     0.770406     2.613683    -0.075052
 B    -0.773716     2.488971     0.813772
 B    -0.481769     1.489896     2.244938
 B     0.770421     2.613664     1.702587
 O     3.460806     2.061938     0.813741
 H    -0.274015    -0.930063    -0.469156
 H    -1.601706     3.339695     0.813781
 H     1.005448     3.572685     2.361025
 H     1.005413     3.572708    -0.733490
 H    -2.341605     0.285574     0.813774
 H    -1.099862     1.495348    -1.628251
 H    -1.099836     1.495368     3.255784
 H     1.700135     0.643921     3.276960
 H     2.102423    -1.034196     0.813745
 H     1.700113     0.643903    -1.649458
 H    -0.273999    -0.930069     2.096689

   24
8-S--ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -729.891955
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.617349
 B     1.536821     0.000000     0.808663
 B     1.233912     0.982076    -0.619930
 B    -0.476605     1.489250    -0.621814
 B    -1.276948     0.804340     0.808666
 B     1.233938     0.982088     2.237255
 B     2.146312     1.705866     0.808655
 B     0.786365     2.609260    -0.076992
 B    -0.764672     2.490855     0.808631
 B    -0.476588     1.489270     2.239140
 B     0.786404     2.609257     1.694339
 S     3.886220     2.092130     0.808649
 H    -0.268680    -0.929797     2.090044
 H    -1.582465     3.349444     0.808617
 H     1.036635     3.564774    -0.728983
 H     1.036676     3.564768     2.346333
 H     2.116090    -1.027658     0.808667
 H     1.717847     0.646997     3.261622
 H     1.717811     0.646951    -1.644292
 H    -1.086497     1.498432    -1.635974
 H    -2.343251     0.297696     0.808670
 H    -1.086476     1.498465     3.253303
 H    -0.268669    -0.929806    -0.472684

   26
9-NH2-ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -387.602931
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.628312
 B     1.509011     0.000000     0.819736
 B     1.210673     0.987255    -0.625986
 B    -0.503592     1.487250    -0.621555
 B    -1.284817     0.799863     0.822451
 B     1.218085     1.013945     2.239331
 B     1.992850     1.686937     0.800084
 B     0.755695     2.654501    -0.115171
 B    -0.809539     2.482808     0.814617
 B    -0.501399     1.494259     2.245276
 B     0.745638     2.630145     1.675357
 N     1.134803     3.809483    -0.923784
 H    -0.263593    -0.927971     2.106576
 H    -1.626391     3.336018     0.805771
 H     3.136079     1.980617     0.791731
 H     1.020217     3.590316     2.309205
 H     2.132997    -0.997733     0.820620
 H     1.735079     0.708978     3.253726
 H     1.722557     0.666952    -1.638353
 H    -1.115583     1.488228    -1.630632
 H    -2.339696     0.278100     0.819193
 H    -1.095457     1.505155     3.263448
 H    -0.270410    -0.929801    -0.471511
 H     1.323049     4.674213    -0.443451
 H     0.627700     3.984538    -1.775772

   26
9-PH2-ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -674.185641
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.622576
 B     1.513614     0.000000     0.811320
 B     1.215197     0.999489    -0.625635
 B    -0.496287     1.487817    -0.624113
 B    -1.278988     0.805547     0.813363
 B     1.216554     0.995844     2.247232
 B     2.000724     1.689324     0.811761
 B     0.764027     2.632875    -0.089779
 B    -0.784917     2.495538     0.807257
 B    -0.492106     1.496221     2.246381
 B     0.763171     2.622239     1.696104
 P     1.124347     4.209122    -1.202555
 H    -0.268258    -0.928550     2.098039
 H    -1.602427     3.347149     0.803964
 H     3.146757     1.970875     0.809790
 H     1.038420     3.576220     2.335149
 H     2.136640    -0.997875     0.809043
 H     1.733571     0.678798     3.257611
 H     1.732043     0.679566    -1.635548
 H    -1.101284     1.496976    -1.635071
 H    -2.339273     0.296177     0.813910
 H    -1.100298     1.505896     3.255572
 H    -0.267394    -0.929084    -0.475283
 H     1.576175     5.059976    -0.159983
 H     2.438931     3.852157    -1.605418

   27
9-CH3-ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -371.538091
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.623471
 B     1.511794     0.000000     0.811495
 B     1.213863     0.998205    -0.625705
 B    -0.491767     1.492590    -0.625701
 B    -1.277429     0.808520     0.811478
 B     1.216638     1.000380     2.245733
 B     1.995953     1.690216     0.807798
 B     0.767771     2.648315    -0.099392
 B    -0.782502     2.495625     0.807727
 B    -0.493044     1.495982     2.245701
 B     0.759674     2.620618     1.692874
 C     1.140634     3.935584    -0.956502
 H    -0.269023    -0.928139     2.099100
 H    -1.601148     3.347455     0.805817
 H     3.143288     1.972033     0.805891
 H     1.036517     3.575940     2.331252
 H     2.135573    -0.997732     0.810719
 H     1.734953     0.682654     3.255536
 H     1.733031     0.676138    -1.634518
 H    -1.102601     1.498240    -1.634571
 H    -2.338134     0.299135     0.810640
 H    -1.100968     1.504726     3.255482
 H    -0.269199    -0.928773    -0.474769
 H     1.383923     4.782712    -0.313300
 H     2.005556     3.761087    -1.599125
 H     0.317755     4.248068    -1.602037

   27
9-SiH3-ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -622.922488
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.622772
 B     1.511872     0.000000     0.810863
 B     1.215212     1.000853    -0.625189
 B    -0.494235     1.495042    -0.625280
 B    -1.279074     0.806412     0.810761
 B     1.215117     0.999246     2.248098
 B     1.996462     1.692793     0.810383
 B     0.761133     2.635147    -0.087574
 B    -0.786451     2.496732     0.810761
 B    -0.495256     1.493056     2.248130
 B     0.757126     2.621755     1.699413
Si     1.235831     4.265086    -1.172753
 H    -0.268383    -0.928801     2.098245
 H    -1.608396     3.344420     0.813693
 H     3.143905     1.971741     0.813753
 H     1.032438     3.573459     2.342078
 H     2.137251    -0.996384     0.809406
 H     1.733901     0.680761     3.257072
 H     1.732295     0.678398    -1.634033
 H    -1.104147     1.497427    -1.633950
 H    -2.339375     0.296863     0.809126
 H    -1.103859     1.500059     3.257164
 H    -0.268287    -0.928164    -0.476856
 H     1.713662     5.376963    -0.307906
 H     2.315075     3.972394    -2.156174
 H     0.067042     4.771385    -1.943600

   25
9-OH-ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -407.493354
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.627230
 B     1.511181     0.000000     0.817911
 B     1.212644     0.991795    -0.626871
 B    -0.504717     1.483020    -0.626894
 B    -1.282675     0.799110     0.817736
 B     1.215795     1.006079     2.243960
 B     1.995377     1.683471     0.808688
 B     0.757476     2.648030    -0.104654
 B    -0.803373     2.483997     0.808602
 B    -0.499941     1.496771     2.243854
 B     0.750345     2.623318     1.683284
 O     1.071028     3.743782    -0.919456
 H    -0.265488    -0.927883     2.104703
 H    -1.615563     3.341209     0.800933
 H     3.138022     1.981489     0.801236
 H     1.025788     3.586323     2.313597
 H     2.133327    -0.998601     0.817454
 H     1.730270     0.698702     3.258813
 H     1.730168     0.674794    -1.636812
 H    -1.111506     1.487538    -1.636891
 H    -2.338709     0.280399     0.817454
 H    -1.099155     1.508130     3.258700
 H    -0.266143    -0.930664    -0.472404
 H     1.295362     4.537772    -0.430819

   25
9-SH-ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -730.447387
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.626008
 B     1.511811     0.000000     0.818115
 B     1.213322     0.994154    -0.624315
 B    -0.505610     1.484541    -0.624253
 B    -1.283047     0.797602     0.817578
 B     1.214134     1.005633     2.244824
 B     1.995983     1.687925     0.809708
 B     0.751504     2.630764    -0.093558
 B    -0.803813     2.487516     0.808151
 B    -0.501245     1.496068     2.244120
 B     0.750073     2.628376     1.686313
 S     1.170679     4.096033    -1.178961
 H    -0.265467    -0.928238     2.103311
 H    -1.618263     3.340473     0.799097
 H     3.138078     1.981908     0.801494
 H     1.023616     3.587602     2.319007
 H     2.136651    -0.996540     0.816905
 H     1.730077     0.697813     3.258376
 H     1.729119     0.679855    -1.635533
 H    -1.109586     1.490151    -1.635465
 H    -2.339870     0.281196     0.816437
 H    -1.102659     1.507481     3.257276
 H    -0.265330    -0.930030    -0.474257
 H     1.390348     4.970098    -0.182003

   24
9-Cl-ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -791.870991
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.622834
 B     1.512288     0.000000     0.812820
 B     1.215281     0.993422    -0.626893
 B    -0.499952     1.487897    -0.626892
 B    -1.280212     0.805038     0.812822
 B     1.215227     1.001186     2.246203
 B     1.998736     1.688763     0.811413
 B     0.756564     2.624498    -0.080365
 B    -0.793068     2.493585     0.811458
 B    -0.495776     1.494449     2.246206
 B     0.756475     2.624000     1.699874
Cl     1.176228     4.080327    -1.063868
 H    -0.267586    -0.928230     2.098934
 H    -1.602651     3.350923     0.801117
 H     3.140460     1.983581     0.801033
 H     1.033013     3.583257     2.328390
 H     2.136280    -0.996870     0.811805
 H     1.733032     0.686074     3.256362
 H     1.732238     0.686217    -1.639007
 H    -1.101108     1.503028    -1.639004
 H    -2.339105     0.293313     0.811781
 H    -1.101843     1.503319     3.256373
 H    -0.267661    -0.928428    -0.476350

   24
9-O--ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -406.914490
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.626881
 B     1.512910     0.000000     0.804822
 B     1.218037     0.985714    -0.645135
 B    -0.471314     1.494363    -0.645137
 B    -1.261406     0.835318     0.804822
 B     1.232807     1.005775     2.225451
 B     2.017564     1.671840     0.789315
 B     0.842289     2.797498    -0.211007
 B    -0.759107     2.507870     0.789283
 B    -0.472552     1.519243     2.225452
 B     0.791688     2.629406     1.666626
 O     1.149633     3.818227    -0.925169
 H    -0.280796    -0.932570    -0.461621
 H     3.179976     1.909189     0.808211
 H    -1.597231     3.347566     0.808174
 H     1.073050     3.563855     2.343003
 H    -2.328766     0.324805     0.810457
 H    -1.114089     1.455965    -1.640120
 H    -1.074145     1.536178     3.246771
 H     1.743742     0.687740     3.246769
 H     2.120957    -1.014967     0.810442
 H     1.732770     0.598797    -1.640108
 H    -0.277585    -0.921906     2.107120

   24
9-S--ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -729.889871
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.627585
 B     1.508973     0.000000     0.802576
 B     1.218933     0.994030    -0.645429
 B    -0.473444     1.499929    -0.645424
 B    -1.261417     0.828138     0.802571
 B     1.228988     1.005885     2.225032
 B     2.011066     1.680779     0.784882
 B     0.814206     2.723878    -0.185141
 B    -0.758738     2.508741     0.784862
 B    -0.475310     1.515355     2.225036
 B     0.786530     2.631129     1.659610
 S     1.234723     4.130710    -1.189625
 H    -0.277947    -0.929807    -0.468742
 H     3.168073     1.928858     0.798347
 H    -1.589796     3.351090     0.798327
 H     1.067498     3.571050     2.322867
 H    -2.329800     0.322964     0.805729
 H    -1.104496     1.469161    -1.644147
 H    -1.079390     1.536226     3.243139
 H     1.745429     0.691794     3.243128
 H     2.124840    -1.008637     0.805737
 H     1.729570     0.621984    -1.644154
 H    -0.275819    -0.922672     2.108149

   26
1-NH2-meta-carborane, E(B3LYP/aug-cc-pVTZ)= -387.5928325
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.709131
 B     1.516462     0.000000     0.792113
 B     1.259927     0.941091    -0.679551
 B    -0.404928     1.552245    -0.667286
 B    -1.186343     0.943060     0.802227
 C     1.244408     1.089069     2.053629
 B     2.105810     1.655567     0.694946
 B     0.919135     2.623444    -0.205803
 B    -0.607471     2.624479     0.719796
 B    -0.359410     1.655924     2.188053
 B     0.948081     2.692570     1.564837
 N    -0.387404    -1.217469    -0.642692
 H     1.259012     3.529293    -0.882077
 H    -0.827299     1.845509     3.252656
 H     1.351350     3.578937     2.228360
 H    -1.363411     3.531052     0.707585
 H    -0.240961    -0.959390     2.343558
 H    -2.304546     0.566150     0.779789
 H     1.796045     0.925225     2.965300
 H     3.265761     1.847191     0.772498
 H     1.757412     0.565450    -1.681653
 H    -1.015741     1.564397    -1.676705
 H     2.189434    -0.959657     0.873766
 H    -0.012320    -1.281216    -1.578540
 H    -1.392073    -1.315825    -0.682098

   26
1-PH2-meta-carborane, E(B3LYP/aug-cc-pVTZ)= -674.1961403
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.695764
 B     1.522436     0.000000     0.773526
 B     1.264310     0.932280    -0.695741
 B    -0.409173     1.535186    -0.671060
 B    -1.190603     0.951824     0.809303
 C     1.257254     1.081004     2.037870
 B     2.115298     1.654004     0.676861
 B     0.922628     2.612104    -0.223479
 B    -0.597832     2.622567     0.715200
 B    -0.342715     1.660908     2.184445
 B     0.963836     2.688716     1.548486
 P    -0.444768    -1.608495    -0.861517
 H     1.254498     3.516359    -0.905618
 H    -0.798797     1.850724     3.254138
 H     1.372337     3.574840     2.209514
 H    -1.348219     3.533572     0.699224
 H    -0.233149    -0.954585     2.343057
 H    -2.312753     0.593192     0.804775
 H     1.812110     0.913886     2.947013
 H     3.276349     1.839750     0.750906
 H     1.763156     0.564577    -1.698883
 H    -1.023913     1.565590    -1.676236
 H     2.195375    -0.959869     0.860748
 H    -0.873743    -1.017488    -2.076154
 H    -1.762424    -1.709795    -0.346693

   27
1-CH3-meta-carborane, E(B3LYP/aug-cc-pVTZ)= -371.5531127
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.700314
 B     1.516109     0.000000     0.769529
 B     1.266505     0.946437    -0.688832
 B    -0.407029     1.530555    -0.663123
 B    -1.187321     0.946458     0.817608
 C     1.254371     1.078477     2.043303
 B     2.112225     1.657879     0.685767
 B     0.919168     2.618599    -0.210464
 B    -0.603590     2.618628     0.724345
 B    -0.344412     1.657902     2.193836
 B     0.957801     2.689066     1.560172
 C    -0.444068    -1.264375    -0.723294
 H     1.245984     3.527953    -0.888501
 H    -0.800562     1.844289     3.264261
 H     1.365641     3.573036     2.224645
 H    -1.356127     3.527976     0.708952
 H    -0.230073    -0.959516     2.341410
 H    -2.307654     0.579713     0.804807
 H     1.811354     0.908499     2.950570
 H     3.273208     1.844170     0.763459
 H     1.762118     0.579475    -1.693577
 H    -1.024121     1.559269    -1.668137
 H     2.192026    -0.959448     0.854475
 H    -0.115971    -2.153177    -0.187655
 H    -1.528143    -1.294589    -0.804928
 H    -0.025301    -1.295223    -1.726529

   27
1-SiH3-meta-carborane, E(B3LYP/aug-cc-pVTZ)= -622.9485025
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.700084
 B     1.516381     0.000000     0.768805
 B     1.260941     0.942417    -0.695932
 B    -0.410579     1.538018    -0.668441
 B    -1.190958     0.942432     0.809978
 C     1.253078     1.080152     2.040254
 B     2.109753     1.657595     0.679474
 B     0.916483     2.619007    -0.216229
 B    -0.607346     2.619030     0.719692
 B    -0.348040     1.657644     2.188989
 B     0.954604     2.689264     1.554288
Si    -0.556206    -1.579609    -0.905284
 H     1.245634     3.527743    -0.893765
 H    -0.804697     1.845650     3.258790
 H     1.361887     3.574757     2.217284
 H    -1.360473     3.527784     0.706891
 H    -0.229482    -0.953188     2.350399
 H    -2.314349     0.583049     0.805047
 H     1.810488     0.912933     2.947852
 H     3.270411     1.845712     0.755891
 H     1.764497     0.583141    -1.700198
 H    -1.027262     1.572677    -1.672555
 H     2.200134    -0.953206     0.858269
 H    -1.300925    -1.193995    -2.122270
 H    -1.424523    -2.367388    -0.002259
 H     0.641540    -2.369807    -1.267279

   25
1-OH-meta-carborane, E(B3LYP/aug-cc-pVTZ)= -407.4639864
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.700655
 B     1.522794     0.000000     0.756850
 B     1.268958     0.942150    -0.708359
 B    -0.417777     1.508331    -0.674184
 B    -1.199097     0.941989     0.821148
 C     1.252585     1.082286     2.021434
 B     2.105466     1.666018     0.658854
 B     0.904292     2.609312    -0.241255
 B    -0.618645     2.609281     0.702452
 B    -0.347220     1.665933     2.178784
 B     0.947705     2.692653     1.529537
 O    -0.373988    -1.186360    -0.603841
 H     1.218159     3.517427    -0.926500
 H    -0.794653     1.860809     3.250935
 H     1.354110     3.582910     2.185469
 H    -1.372086     3.517295     0.678542
 H    -0.225007    -0.961938     2.336326
 H    -2.311677     0.555073     0.801361
 H     1.814194     0.923178     2.927657
 H     3.264700     1.860923     0.735492
 H     1.746504     0.555246    -1.713429
 H    -1.040462     1.499689    -1.678936
 H     2.192360    -0.961827     0.838232
 H    -0.871865    -0.988425    -1.404531

   25
1-SH-meta-carborane, E(B3LYP/aug-cc-pVTZ)= -730.4366368
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.701970
 B     1.521870     0.000000     0.755628
 B     1.267607     0.945017    -0.707793
 B    -0.417443     1.517956    -0.674051
 B    -1.197247     0.941362     0.821053
 C     1.255495     1.078036     2.026796
 B     2.108029     1.663403     0.664856
 B     0.908425     2.612070    -0.230470
 B    -0.612858     2.609802     0.711852
 B    -0.342756     1.662428     2.185045
 B     0.953272     2.689713     1.539848
 S    -0.487795    -1.553008    -0.796516
 H     1.225516     3.520141    -0.914325
 H    -0.792714     1.852138     3.257092
 H     1.361162     3.577120     2.199081
 H    -1.368174     3.516402     0.691572
 H    -0.223773    -0.959637     2.342355
 H    -2.313645     0.568436     0.811027
 H     1.817610     0.912648     2.931873
 H     3.268301     1.852776     0.739940
 H     1.756166     0.571507    -1.711293
 H    -1.039510     1.536797    -1.675994
 H     2.196613    -0.958628     0.839298
 H    -1.214548    -0.980118    -1.771194

   24
1-Cl-meta-carborane, E(B3LYP/aug-cc-pVTZ)= -791.8408191
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.699574
 B     1.522192     0.000000     0.755848
 B     1.253872     0.926851    -0.725219
 B    -0.433725     1.503285    -0.699725
 B    -1.207100     0.926869     0.800497
 C     1.247306     1.094002     2.011903
 B     2.094593     1.663327     0.641161
 B     0.889047     2.600511    -0.262864
 B    -0.630771     2.600527     0.679335
 B    -0.357226     1.663349     2.161157
 B     0.933817     2.694511     1.506190
Cl    -0.498669    -1.490919    -0.804343
 H     1.204947     3.501456    -0.956054
 H    -0.811102     1.860248     3.229998
 H     1.336483     3.591054     2.155743
 H    -1.392126     3.501471     0.654010
 H    -0.220652    -0.957874     2.342080
 H    -2.318352     0.540697     0.792498
 H     1.809782     0.942554     2.919137
 H     3.253777     1.860165     0.710004
 H     1.740896     0.540508    -1.724026
 H    -1.053951     1.500172    -1.700028
 H     2.195851    -0.957839     0.843931

   24
1-O--meta-carborane, E(B3LYP/aug-cc-pVTZ)= -406.925801
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.773242
 B     1.531635     0.000000     0.891075
 B     1.366924     1.042678    -0.518198
 B    -0.289790     1.679029    -0.504996
 B    -1.134121     1.042630     0.920507
 C     1.274746     1.021600     2.215728
 B     2.185196     1.644327     0.917572
 B     1.059814     2.691131     0.051479
 B    -0.487457     2.691512     0.941422
 B    -0.305056     1.645017     2.349913
 B     1.050706     2.666544     1.825007
 O    -0.379031    -0.999374    -0.660036
 H     1.439811     3.639234    -0.553485
 H    -0.778389     1.796572     3.425170
 H     1.470026     3.498822     2.555224
 H    -1.201105     3.639834     0.965803
 H    -0.275739    -0.961548     2.400745
 H    -2.280907     0.754763     0.886887
 H     1.799997     0.786388     3.127597
 H     3.352827     1.794181     1.049554
 H     1.914049     0.752621    -1.525961
 H    -0.875043     1.841502    -1.520898
 H     2.213928    -0.960540     0.967996

   24
1-S--meta-carborane, E(B3LYP/aug-cc-pVTZ)= -729.9073225
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.719815
 B     1.515406     0.000000     0.812758
 B     1.304543     0.993904    -0.617684
 B    -0.354601     1.603238    -0.593472
 B    -1.160394     0.993633     0.857278
 C     1.266893     1.061356     2.116721
 B     2.143057     1.656444     0.787839
 B     0.984909     2.659749    -0.089951
 B    -0.544403     2.659928     0.825169
 B    -0.318411     1.656572     2.260708
 B     1.006389     2.688648     1.681058
 S    -0.519017    -1.455396    -0.868202
 H     1.338121     3.588468    -0.736801
 H    -0.782519     1.824077     3.336126
 H     1.422891     3.549763     2.377771
 H    -1.281202     3.588765     0.830715
 H    -0.244101    -0.950587     2.369630
 H    -2.296585     0.679033     0.845786
 H     1.810510     0.853838     3.024574
 H     3.310218     1.823374     0.887159
 H     1.831179     0.678162    -1.624141
 H    -0.958311     1.710317    -1.601363
 H     2.204173    -0.950038     0.904265

   26
2-NH2-meta-carborane, E(B3LYP/aug-cc-pVTZ)= -387.6347941
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.736567
 B     1.505697     0.000000     0.750929
 B     1.244536     0.876925    -0.758560
 B    -0.425222     1.478407    -0.733529
 B    -1.177506     0.937425     0.788528
 C     1.285900     1.136062     1.972041
 B     2.115679     1.647252     0.578597
 B     0.909884     2.572797    -0.343832
 B    -0.601041     2.606895     0.620568
 B    -0.309874     1.707291     2.121136
 B     0.977083     2.718407     1.418955
 N    -0.273874    -1.108090     2.606470
 H    -0.321443    -0.919159    -0.463251
 H     1.228072     3.455088    -1.060167
 H    -0.747979     1.947523     3.188992
 H     1.388047     3.633472     2.038394
 H    -1.352544     3.516805     0.586200
 H    -2.299144     0.572616     0.808494
 H     1.853126     1.001833     2.879010
 H     3.278512     1.833208     0.623075
 H     1.731466     0.464622    -1.749419
 H    -1.064214     1.464113    -1.724286
 H     2.177083    -0.961235     0.865706
 H    -1.182359    -1.211915     3.022148
 H     0.224007    -1.977163     2.530843

   26
2-PH2-meta-carborane, E(B3LYP/aug-cc-pVTZ)= -674.2117703
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.703080
 B     1.512806     0.000000     0.752185
 B     1.246299     0.899191    -0.744210
 B    -0.431347     1.485167    -0.726182
 B    -1.197178     0.927059     0.780355
 C     1.256058     1.119429     1.986684
 B     2.098379     1.659534     0.604903
 B     0.892745     2.586485    -0.312021
 B    -0.626196     2.601629     0.636339
 B    -0.344787     1.683014     2.131721
 B     0.942998     2.709856     1.453825
 P    -0.325111    -1.491332     2.914565
 H    -0.308972    -0.914395    -0.480089
 H     1.211217     3.478710    -1.015700
 H    -0.793413     1.906796     3.198368
 H     1.345839     3.616716     2.089615
 H    -1.384612     3.505343     0.607275
 H    -2.315658     0.557265     0.787644
 H     1.819402     0.982721     2.896020
 H     3.258375     1.854796     0.668653
 H     1.739164     0.499654    -1.736891
 H    -1.057884     1.472701    -1.724402
 H     2.201127    -0.948837     0.852973
 H    -1.737811    -1.506107     2.793259
 H    -0.124694    -2.536265     1.974759

   27
2-CH3-meta-carborane, E(B3LYP/aug-cc-pVTZ)= -371.5662895
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.705772
 B     1.516238     0.000000     0.731966
 B     1.246457     0.894625    -0.760185
 B    -0.429104     1.485643    -0.730149
 B    -1.187893     0.942946     0.781677
 C     1.268099     1.110478     1.972044
 B     2.109724     1.650509     0.582510
 B     0.904716     2.583238    -0.329503
 B    -0.605381     2.611912     0.625153
 B    -0.327886     1.695098     2.119955
 B     0.964826     2.706151     1.438416
 C    -0.326717    -1.246687     2.618159
 H    -0.317376    -0.911007    -0.482080
 H     1.224809     3.472841    -1.036056
 H    -0.767853     1.922698     3.189916
 H     1.378432     3.611138     2.070710
 H    -1.357412     3.521458     0.596830
 H    -2.307784     0.574527     0.794541
 H     1.841154     0.979757     2.876228
 H     3.271001     1.841608     0.642299
 H     1.728678     0.490955    -1.756762
 H    -1.061027     1.474627    -1.725352
 H     2.192456    -0.957002     0.835965
 H    -0.310076    -0.971337     3.673905
 H    -1.325913    -1.631512     2.409352
 H     0.378411    -2.067253     2.482232

   27
2-SiH3-meta-carborane, E(B3LYP/aug-cc-pVTZ)= -622.9465387
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.701454
 B     1.513887     0.000000     0.747651
 B     1.246249     0.901178    -0.747691
 B    -0.432421     1.485282    -0.729035
 B    -1.197725     0.929050     0.778388
 C     1.251927     1.117648     1.985381
 B     2.097159     1.660702     0.602201
 B     0.891367     2.587884    -0.316305
 B    -0.626050     2.604339     0.630912
 B    -0.347618     1.686861     2.127076
 B     0.941213     2.711510     1.450138
Si    -0.440249    -1.575983     2.876811
 H    -0.307203    -0.910866    -0.488643
 H     1.211061     3.479949    -1.020029
 H    -0.798981     1.917911     3.190943
 H     1.344643     3.617751     2.086709
 H    -1.385641     3.507195     0.601719
 H    -2.317634     0.562622     0.782046
 H     1.822109     0.991284     2.891860
 H     3.257029     1.856476     0.668572
 H     1.738449     0.501018    -1.740482
 H    -1.058951     1.471383    -1.727307
 H     2.209995    -0.943427     0.839900
 H    -0.368589    -1.176553     4.306308
 H    -1.813134    -2.066480     2.592717
 H     0.505496    -2.703261     2.665387

   25
2-OH-meta-carborane, E(B3LYP/aug-cc-pVTZ)= -407.5231531
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.717288
 B     1.515441     0.000000     0.735592
 B     1.242127     0.893791    -0.756469
 B    -0.432903     1.486491    -0.720856
 B    -1.185330     0.941060     0.792789
 C     1.280915     1.113772     1.977486
 B     2.111639     1.649838     0.586012
 B     0.901458     2.582577    -0.321196
 B    -0.606224     2.609936     0.639993
 B    -0.318414     1.694940     2.131153
 B     0.970359     2.706714     1.445565
 O    -0.222077    -1.124164     2.494447
 H    -1.070479     1.480244    -1.712271
 H    -0.756238     1.910900     3.205468
 H     1.723669     0.495735    -1.755297
 H    -1.357962     3.519638     0.614520
 H     1.217105     3.473501    -1.027457
 H    -2.303709     0.565360     0.816402
 H     1.383074     3.613587     2.075400
 H     3.272790     1.842684     0.636289
 H     2.174925    -0.966172     0.852598
 H    -0.321135    -0.916423    -0.469204
 H     1.849936     0.971308     2.882487
 H    -1.034974    -1.093333     3.003230

   25
2-SH-meta-carborane, E(B3LYP/aug-cc-pVTZ)= -730.4740978
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.708201
 B     1.511534     0.000000     0.752021
 B     1.243170     0.899100    -0.742739
 B    -0.433517     1.484750    -0.720127
 B    -1.196882     0.924072     0.787677
 C     1.259881     1.118116     1.991674
 B     2.098563     1.658265     0.609519
 B     0.891063     2.586035    -0.307299
 B    -0.625686     2.598317     0.645254
 B    -0.342173     1.682595     2.138841
 B     0.944968     2.708138     1.459074
 S    -0.307322    -1.501824     2.745747
 H    -1.064031     1.475296    -1.715685
 H    -0.790433     1.900911     3.206208
 H     1.736536     0.502642    -1.736171
 H    -1.385184     3.501253     0.618781
 H     1.206992     3.480251    -1.009170
 H    -2.313648     0.549115     0.798222
 H     1.346825     3.614877     2.095555
 H     3.258615     1.853491     0.670028
 H     2.190568    -0.954463     0.858322
 H    -0.311368    -0.918443    -0.470971
 H     1.821445     0.974392     2.900679
 H    -1.480554    -1.089977     3.256634

   24
2-Cl-meta-carborane, E(B3LYP/aug-cc-pVTZ)= -791.894728
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.695178
 B     1.520682     0.000000     0.736371
 B     1.243612     0.913989    -0.741515
 B    -0.437073     1.493128    -0.707250
 B    -1.203134     0.928919     0.794306
 C     1.259156     1.094140     1.996945
 B     2.099131     1.657481     0.615403
 B     0.888505     2.592797    -0.285647
 B    -0.624475     2.601222     0.663622
 B    -0.348667     1.671512     2.149520
 B     0.944341     2.693686     1.483797
Cl    -0.354545    -1.430003     2.702239
 H    -0.313208    -0.912324    -0.481878
 H     1.203771     3.494172    -0.978299
 H    -0.793055     1.869278     3.221579
 H     1.349167     3.591436     2.130656
 H    -1.380908     3.506496     0.644534
 H    -2.316158     0.545617     0.805892
 H     1.821895     0.942942     2.904197
 H     3.258504     1.854154     0.680983
 H     1.731264     0.526959    -1.741281
 H    -1.067681     1.491115    -1.702537
 H     2.190513    -0.959449     0.839650

   24
2-O--meta-carborane, E(B3LYP/aug-cc-pVTZ)= -406.9818005
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     2.583495
 B     1.602218     0.000000     0.276175
 B     0.917872     0.877461    -1.128648
 B    -0.615264     1.465921    -0.491339
 B    -0.748157     0.859314     1.210472
 C     1.997757     1.118879     1.387453
 B     2.219140     1.606277    -0.224909
 B     0.748020     2.573275    -0.569134
 B    -0.260779     2.545007     0.906110
 B     0.610511     1.620290     2.154151
 B     1.533321     2.669263     1.000916
 O     0.011181    -0.958999     3.340552
 H    -0.474480    -0.892296    -0.381897
 H     0.735161     3.506261    -1.303020
 H     0.582238     2.066261     3.261325
 H     2.095785     3.615620     1.441856
 H    -0.964915     3.459982     1.182157
 H    -1.879292     0.687397     1.551758
 H     2.903475     0.999618     1.964187
 H     3.309954     1.812086    -0.644715
 H     0.990358     0.512838    -2.255709
 H    -1.610347     1.539898    -1.132222
 H     2.252387    -0.986612     0.135637

   24
2-S--meta-carborane, E(B3LYP/aug-cc-pVTZ)= -729.943177
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.798197
 B     1.513208     0.000000     0.698948
 B     1.240129     0.831651    -0.837415
 B    -0.416773     1.456862    -0.778285
 B    -1.130730     0.994084     0.785723
 C     1.363521     1.170987     1.875583
 B     2.161400     1.622983     0.429575
 B     0.953173     2.545579    -0.483607
 B    -0.518160     2.645004     0.523961
 B    -0.210239     1.784333     2.051672
 B     1.076500     2.739603     1.275833
 S    -0.333334    -1.341817     2.878013
 H    -0.354209    -0.925148    -0.424118
 H     1.265290     3.399594    -1.243572
 H    -0.606518     2.122116     3.110866
 H     1.526952     3.674104     1.846104
 H    -1.251511     3.575207     0.476446
 H    -2.271263     0.692565     0.821206
 H     1.963623     1.065726     2.764403
 H     3.332797     1.788972     0.430542
 H     1.686812     0.375258    -1.833353
 H    -1.088756     1.427058    -1.752417
 H     2.193708    -0.954666     0.800269

   26
4-NH2-meta-carborane, E(B3LYP/aug-cc-pVTZ)= -387.6333104
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.679205
 B     1.513246     0.000000     0.724539
 B     1.301323     0.931163    -0.783444
 B    -0.402309     1.487221    -0.715656
 B    -1.193886     0.922239     0.778397
 C     1.259483     1.091404     1.988148
 B     2.106017     1.661228     0.626576
 B     0.904209     2.603727    -0.276299
 B    -0.614806     2.600697     0.651975
 B    -0.349043     1.662945     2.140995
 B     0.940229     2.693814     1.490054
 N     1.893399     0.450070    -2.012570
 H    -0.293861    -0.903080    -0.510255
 H     1.224706     3.507152    -0.966882
 H    -0.796726     1.869619     3.210897
 H     1.345670     3.589851     2.140153
 H    -1.374136     3.504242     0.626686
 H    -0.212701    -0.949652     2.339508
 H    -2.315095     0.559766     0.770435
 H     1.821561     0.940225     2.895321
 H     3.266145     1.859919     0.702373
 H    -1.020586     1.492427    -1.721111
 H     2.196801    -0.953939     0.816222
 H     1.675110     0.930378    -2.869294
 H     2.849419     0.136761    -2.004162

   26
4-PH2-meta-carborane, E(B3LYP/aug-cc-pVTZ)= -674.2119879
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.687001
 B     1.514404     0.000000     0.738932
 B     1.259225     0.914886    -0.752291
 B    -0.430726     1.485870    -0.712727
 B    -1.205204     0.916521     0.786126
 C     1.247634     1.098545     1.995822
 B     2.090174     1.665093     0.622844
 B     0.883871     2.595754    -0.281460
 B    -0.635889     2.595297     0.657301
 B    -0.360702     1.662610     2.145841
 B     0.926287     2.696232     1.487670
 P     2.030177     0.236998    -2.414863
 H    -0.301321    -0.909658    -0.494818
 H     1.198362     3.497897    -0.974308
 H    -0.811550     1.868741     3.214461
 H     1.328102     3.597519     2.132071
 H    -1.395482     3.498008     0.630460
 H    -0.213564    -0.951485     2.343680
 H    -2.320881     0.538529     0.783480
 H     1.813172     0.953651     2.902201
 H     3.249163     1.865313     0.692308
 H    -1.054473     1.486114    -1.713562
 H     2.199973    -0.951285     0.836916
 H     1.886837     1.429634    -3.168122
 H     3.389835     0.479420    -2.089148

   27
4-CH3-meta-carborane, E(B3LYP/aug-cc-pVTZ)= -371.5653312
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.689790
 B     1.512238     0.000000     0.743982
 B     1.256912     0.906510    -0.763313
 B    -0.436874     1.489878    -0.703210
 B    -1.205903     0.919998     0.793110
 C     1.248222     1.096225     1.998728
 B     2.089052     1.654628     0.619691
 B     0.881052     2.589352    -0.282978
 B    -0.634180     2.596510     0.665248
 B    -0.355998     1.663646     2.150944
 B     0.932996     2.693360     1.484632
 C     1.929967     0.420241    -2.112791
 H    -0.311195    -0.910771    -0.486764
 H     1.199064     3.491449    -0.975939
 H    -0.802682     1.870278     3.221390
 H     1.338967     3.594478     2.127142
 H    -1.392427     3.500887     0.641913
 H    -0.216287    -0.950749     2.347335
 H    -2.321599     0.540763     0.794619
 H     1.814931     0.952716     2.904380
 H     3.248110     1.860271     0.686165
 H    -1.060430     1.489050    -1.704388
 H     2.196982    -0.952316     0.837071
 H     1.220489     0.414378    -2.941328
 H     2.744736     1.088834    -2.394872
 H     2.353433    -0.582595    -2.033016

   27
4-SiH3-meta-carborane, E(B3LYP/aug-cc-pVTZ)= -622.9478243
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.688986
 B     1.514320     0.000000     0.741116
 B     1.253384     0.913112    -0.749015
 B    -0.436937     1.486786    -0.709228
 B    -1.208206     0.915285     0.789427
 C     1.243107     1.098765     2.000826
 B     2.084890     1.664094     0.626155
 B     0.879232     2.594316    -0.278778
 B    -0.641808     2.594242     0.662423
 B    -0.364280     1.662516     2.149670
 B     0.922941     2.696178     1.490889
Si     2.113202     0.304961    -2.465948
 H    -1.065655     1.489721    -1.707019
 H    -0.815883     1.865558     3.218796
 H    -0.214636    -0.952363     2.344259
 H    -1.402186     3.496285     0.635357
 H     1.191163     3.499168    -0.970000
 H    -2.322591     0.533260     0.786511
 H     1.324716     3.597741     2.134924
 H     3.243328     1.867816     0.697615
 H     2.199690    -0.950358     0.846283
 H    -0.307939    -0.911179    -0.487425
 H     1.809408     0.954101     2.906789
 H     3.591232     0.222028    -2.332489
 H     1.619078    -1.049878    -2.840343
 H     1.800839     1.225974    -3.588204

   25
4-OH-meta-carborane, E(B3LYP/aug-cc-pVTZ)= -407.5216812
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.681365
 B     1.516890     0.000000     0.738362
 B     1.285362     0.924409    -0.769196
 B    -0.419065     1.487482    -0.707403
 B    -1.201584     0.922474     0.785021
 C     1.253638     1.095238     1.994194
 B     2.105027     1.658269     0.629987
 B     0.896480     2.597182    -0.280894
 B    -0.623922     2.599630     0.654846
 B    -0.351449     1.664575     2.142506
 B     0.938473     2.694551     1.484768
 O     1.903237     0.451388    -1.921967
 H     1.341544     3.595041     2.129600
 H     2.198840    -0.953963     0.823647
 H    -0.799769     1.872952     3.211530
 H     1.216950     3.496822    -0.976707
 H    -1.380326     3.505244     0.628505
 H     3.263480     1.860973     0.698317
 H    -1.027708     1.487314    -1.719571
 H    -2.320091     0.552235     0.781821
 H    -0.215642    -0.948845     2.341377
 H     1.814142     0.948428     2.903059
 H    -0.296029    -0.907151    -0.502619
 H     1.612084     0.885778    -2.726096

   25
4-SH-meta-carborane, E(B3LYP/aug-cc-pVTZ)= -730.4739205
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.683546
 B     1.517596     0.000000     0.738149
 B     1.269511     0.921947    -0.751553
 B    -0.421687     1.488526    -0.712995
 B    -1.200722     0.919749     0.784846
 C     1.252993     1.096333     1.995096
 B     2.099396     1.665970     0.628142
 B     0.894761     2.599860    -0.280064
 B    -0.626546     2.598538     0.655166
 B    -0.354562     1.663086     2.144277
 B     0.932759     2.696310     1.489862
 S     2.120456     0.314889    -2.288223
 H     1.335776     3.595906     2.135555
 H     2.201295    -0.952178     0.828521
 H    -0.804523     1.868913     3.213129
 H     1.213694     3.499508    -0.973585
 H    -1.384931     3.502089     0.626995
 H     3.258190     1.863425     0.694779
 H    -1.039718     1.490896    -1.716902
 H    -2.318158     0.547327     0.778021
 H    -0.214375    -0.951255     2.340129
 H     1.815630     0.947881     2.902548
 H    -0.294736    -0.906029    -0.504441
 H     1.369258     1.003514    -3.164698

   24
4-Cl-meta-carborane, E(B3LYP/aug-cc-pVTZ)= -791.8957601
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.689728
 B     1.516221     0.000000     0.751425
 B     1.247809     0.918792    -0.740579
 B    -0.440019     1.493671    -0.707210
 B    -1.205458     0.917282     0.789582
 C     1.248312     1.098015     1.999180
 B     2.094687     1.662945     0.624698
 B     0.880657     2.598607    -0.282848
 B    -0.636532     2.596854     0.663071
 B    -0.357172     1.663230     2.148016
 B     0.930666     2.696416     1.484402
Cl     2.013825     0.358768    -2.262827
 H    -0.297188    -0.907632    -0.500666
 H     1.201175     3.493526    -0.980695
 H    -0.805241     1.869901     3.217217
 H     1.334816     3.597399     2.127134
 H    -1.395201     3.499945     0.638991
 H    -0.214941    -0.951901     2.345002
 H    -2.320461     0.538158     0.786469
 H     1.813431     0.955017     2.905952
 H     3.253146     1.863300     0.683469
 H    -1.051212     1.489343    -1.713751
 H     2.205162    -0.948222     0.831149

   24
4-O--meta-carborane, E(B3LYP/aug-cc-pVTZ)= -406.9643259
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.666815
 B     1.510022     0.000000     0.672273
 B     1.634203     1.131522    -1.008285
 B    -0.324054     1.466978    -0.727962
 B    -1.173970     0.941675     0.764675
 C     1.263924     1.059437     1.981012
 B     2.170877     1.620650     0.640389
 B     0.958121     2.617759    -0.292083
 B    -0.567950     2.592519     0.630741
 B    -0.319965     1.670742     2.129304
 B     0.995911     2.668767     1.468810
 O     2.172579     0.717000    -2.067823
 H    -0.323857    -0.903016    -0.494386
 H     1.252376     3.597937    -0.893263
 H    -0.759885     1.910205     3.201528
 H     1.399913     3.563898     2.131918
 H    -1.297411     3.528748     0.611909
 H    -0.227238    -0.936791     2.351501
 H    -2.314647     0.619445     0.766076
 H     1.824278     0.910506     2.889912
 H     3.318548     1.849568     0.826591
 H    -0.971741     1.503688    -1.721342
 H     2.166720    -0.975420     0.813410

   24
4-S--meta-carborane, E(B3LYP/aug-cc-pVTZ)= -729.9316774
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.681854
 B     1.512930     0.000000     0.709159
 B     1.372389     0.925955    -0.872028
 B    -0.393728     1.476797    -0.712855
 B    -1.194206     0.922522     0.786233
 C     1.246411     1.083207     1.995560
 B     2.111029     1.638442     0.617888
 B     0.905146     2.589568    -0.284399
 B    -0.613359     2.589544     0.660386
 B    -0.352448     1.659331     2.151385
 B     0.947653     2.677375     1.482403
 S     2.129416     0.353522    -2.357072
 H    -0.300019    -0.903432    -0.505133
 H     1.207488     3.527484    -0.939125
 H    -0.799479     1.874361     3.224944
 H     1.354148     3.577763     2.134853
 H    -1.368352     3.503334     0.637764
 H    -0.215325    -0.950761     2.347387
 H    -2.321522     0.563328     0.784007
 H     1.814005     0.932031     2.899507
 H     3.265794     1.854523     0.741888
 H    -1.046712     1.499381    -1.696733
 H     2.183325    -0.959480     0.846854

   26
5-NH2-meta-carborane, E(B3LYP/aug-cc-pVTZ)= -387.6337762
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.679714
 B     1.509229     0.000000     0.737340
 B     1.218417     0.925266    -0.738375
 B    -0.470260     1.538130    -0.753122
 B    -1.198266     0.925264     0.770627
 C     1.246038     1.095762     1.995565
 B     2.083526     1.664792     0.613281
 B     0.879603     2.608477    -0.276114
 B    -0.634203     2.608473     0.669134
 B    -0.363586     1.664772     2.141264
 B     0.931978     2.693593     1.492602
 N    -1.237406     1.520035    -1.981744
 H    -0.317155    -0.896599    -0.507914
 H     1.200399     3.513532    -0.964582
 H    -0.815582     1.863383     3.211274
 H     1.336406     3.591925     2.140326
 H    -1.393619     3.513523     0.655156
 H    -0.228017    -0.945234     2.341374
 H    -2.316544     0.549943     0.768523
 H     1.811528     0.950286     2.901227
 H     3.243342     1.863415     0.676870
 H     1.707409     0.549961    -1.744084
 H     2.203818    -0.945239     0.822919
 H    -2.195203     1.827878    -1.950142
 H    -0.788570     1.827922    -2.828439

   26
5-PH2-meta-carborane, E(B3LYP/aug-cc-pVTZ)= -674.212252
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.686058
 B     1.513272     0.000000     0.743396
 B     1.233453     0.918357    -0.737917
 B    -0.452229     1.499307    -0.726161
 B    -1.206091     0.918340     0.781714
 C     1.244512     1.098035     1.997865
 B     2.085581     1.664307     0.619062
 B     0.875858     2.598888    -0.281103
 B    -0.638453     2.598909     0.662191
 B    -0.363802     1.664296     2.144797
 B     0.927198     2.695240     1.488384
 P    -1.485589     1.426573    -2.384093
 H    -0.309042    -0.906348    -0.496272
 H     1.192160     3.500241    -0.974146
 H    -0.816884     1.867777     3.213053
 H     1.328694     3.596509     2.133125
 H    -1.399979     3.500239     0.640547
 H    -0.222001    -0.949237     2.343230
 H    -2.321477     0.537151     0.785062
 H     1.809445     0.955083     2.904687
 H     3.244197     1.867573     0.683438
 H     1.728290     0.536892    -1.737430
 H     2.201207    -0.949166     0.833774
 H    -2.479412     2.367766    -2.012239
 H    -0.714658     2.368435    -3.112384

   27
5-CH3-meta-carborane, E(B3LYP/aug-cc-pVTZ)= -371.5654948
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.691314
 B     1.515407     0.000000     0.749817
 B     1.238981     0.914992    -0.728816
 B    -0.459136     1.493652    -0.736749
 B    -1.203635     0.915265     0.788418
 C     1.243521     1.098885     2.002653
 B     2.085665     1.662244     0.626435
 B     0.874328     2.590295    -0.283352
 B    -0.642755     2.589688     0.661075
 B    -0.363325     1.661800     2.148911
 B     0.921396     2.694997     1.484909
 C    -1.299316     1.526790    -2.079744
 H    -0.302842    -0.913978    -0.486262
 H     1.190211     3.494457    -0.974632
 H    -0.815071     1.867347     3.217612
 H     1.321083     3.598635     2.127874
 H    -1.402819     3.493445     0.636924
 H    -0.218373    -0.951060     2.347713
 H    -2.318871     0.532655     0.788066
 H     1.807717     0.958449     2.910264
 H     3.243583     1.869622     0.694722
 H     1.732412     0.534783    -1.729831
 H     2.201176    -0.950618     0.845163
 H    -2.142742     0.834155    -2.058484
 H    -1.711658     2.523689    -2.243239
 H    -0.693335     1.282929    -2.953521

   27
5-SiH3-meta-carborane, E(B3LYP/aug-cc-pVTZ)= -622.9477011
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.688722
 B     1.514941     0.000000     0.746068
 B     1.236722     0.916505    -0.736927
 B    -0.451103     1.493925    -0.724973
 B    -1.207469     0.916512     0.783950
 C     1.243983     1.098558     1.999263
 B     2.086920     1.662801     0.622388
 B     0.876214     2.595563    -0.280880
 B    -0.639111     2.595530     0.662005
 B    -0.363636     1.662830     2.147198
 B     0.925973     2.694593     1.488148
Si    -1.515222     1.534167    -2.434981
 H     1.327301     3.595671     2.133166
 H     1.738445     0.533967    -1.732744
 H     2.200900    -0.950469     0.837979
 H    -0.815779     1.867608     3.215583
 H     1.195004     3.497691    -0.972272
 H    -1.400231     3.497645     0.642549
 H     3.245133     1.867622     0.688753
 H    -2.322499     0.533993     0.794068
 H    -0.220556    -0.950505     2.344676
 H     1.808603     0.956069     2.906666
 H    -0.303868    -0.912114    -0.488323
 H    -1.802303     0.146557    -2.897867
 H    -2.818754     2.223813    -2.252561
 H    -0.776455     2.225248    -3.523428

   25
5-OH-meta-carborane, E(B3LYP/aug-cc-pVTZ)= -407.5219047
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.682350
 B     1.516733     0.000000     0.744609
 B     1.232366     0.916647    -0.729545
 B    -0.467574     1.518674    -0.736179
 B    -1.203990     0.924301     0.787842
 C     1.248453     1.098285     1.997602
 B     2.086473     1.663553     0.616746
 B     0.875471     2.598971    -0.282052
 B    -0.641471     2.603599     0.673294
 B    -0.357107     1.664444     2.148963
 B     0.927854     2.697061     1.486660
 O    -1.245575     1.511847    -1.890275
 H    -0.804937     1.864022     3.220232
 H    -0.221583    -0.947508     2.342424
 H     1.709915     0.543874    -1.741942
 H    -1.399569     3.507734     0.650276
 H     1.190155     3.501347    -0.977490
 H    -2.319335     0.545422     0.778854
 H     1.333816     3.598868     2.127966
 H     3.244767     1.870214     0.678823
 H     2.205627    -0.948481     0.837581
 H    -0.314694    -0.902297    -0.499992
 H     1.813904     0.955216     2.903613
 H    -0.790903     1.832937    -2.671255

   25
5-SH-meta-carborane, E(B3LYP/aug-cc-pVTZ)= -730.4741848
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.682656
 B     1.513214     0.000000     0.742557
 B     1.230673     0.919920    -0.737529
 B    -0.453098     1.512013    -0.724626
 B    -1.205539     0.923824     0.780638
 C     1.245356     1.096854     1.996682
 B     2.085908     1.664083     0.615993
 B     0.877898     2.603986    -0.280009
 B    -0.636265     2.606571     0.668748
 B    -0.361002     1.664878     2.145519
 B     0.930717     2.694005     1.490960
 S    -1.503371     1.543287    -2.259682
 H    -0.812351     1.865457     3.214828
 H    -0.226700    -0.947505     2.340527
 H     1.720300     0.543068    -1.740816
 H    -1.395899     3.508242     0.645218
 H     1.194336     3.505364    -0.972534
 H    -2.321204     0.545560     0.778111
 H     1.336151     3.593767     2.135025
 H     3.244753     1.865921     0.678644
 H     2.201279    -0.949255     0.829776
 H    -0.315814    -0.899464    -0.503584
 H     1.810771     0.952501     2.902892
 H    -0.498100     1.683989    -3.140906

   24
5-Cl-meta-carborane, E(B3LYP/aug-cc-pVTZ)= -791.8966493
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.689655
 B     1.515718     0.000000     0.746791
 B     1.246717     0.918454    -0.731346
 B    -0.442863     1.497961    -0.711935
 B    -1.207061     0.918470     0.795069
 C     1.244616     1.097958     2.000708
 B     2.088468     1.662947     0.626567
 B     0.881775     2.598994    -0.281424
 B    -0.642092     2.599039     0.666560
 B    -0.360934     1.662958     2.150299
 B     0.924772     2.695610     1.486534
Cl    -1.390921     1.524131    -2.235993
 H    -0.311525    -0.902719    -0.500813
 H     1.190711     3.499428    -0.977209
 H    -0.811649     1.868441     3.218758
 H     1.324806     3.598246     2.129498
 H    -1.402738     3.499499     0.636173
 H    -0.221258    -0.950925     2.344157
 H    -2.322513     0.543129     0.780933
 H     1.808962     0.956273     2.907909
 H     3.246124     1.868337     0.694488
 H     1.726969     0.543079    -1.738206
 H     2.200531    -0.950983     0.837602

   24
5-O--meta-carborane, E(B3LYP/aug-cc-pVTZ)= -406.962792
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.669913
 B     1.506483     0.000000     0.720459
 B     1.157818     0.936780    -0.749119
 B    -0.614628     1.969203    -0.975458
 B    -1.175287     0.936810     0.721318
 C     1.251765     1.100049     1.986147
 B     2.070814     1.644903     0.588970
 B     0.900076     2.637638    -0.299025
 B    -0.658032     2.637655     0.682933
 B    -0.362023     1.644926     2.122240
 B     0.923061     2.696558     1.464539
 O    -1.283428     1.978188    -2.036571
 H    -0.306451    -0.913814    -0.486253
 H     1.311598     3.577592    -0.897378
 H    -0.798127     1.873284     3.200282
 H     1.338006     3.590250     2.122949
 H    -1.375363     3.577619     0.796031
 H    -0.213825    -0.936341     2.361676
 H    -2.298747     0.557027     0.762156
 H     1.822023     0.972995     2.890972
 H     3.231532     1.873158     0.660672
 H     1.679391     0.556910    -1.744974
 H     2.222820    -0.936339     0.825946

   24
5-S--meta-carborane, E(B3LYP/aug-cc-pVTZ)= -729.9285172
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.683898
 B     1.510420     0.000000     0.744431
 B     1.210549     0.920117    -0.734722
 B    -0.526752     1.577014    -0.846146
 B    -1.194717     0.919790     0.760916
 C     1.249392     1.090201     2.009290
 B     2.077210     1.654171     0.621771
 B     0.876164     2.596764    -0.286865
 B    -0.645353     2.596262     0.659427
 B    -0.361555     1.653921     2.138306
 B     0.920489     2.688808     1.481148
 S    -1.456589     1.585260    -2.342008
 H    -0.312372    -0.901163    -0.502113
 H     1.232568     3.515634    -0.942075
 H    -0.813301     1.861672     3.212460
 H     1.325564     3.591509     2.131952
 H    -1.390936     3.514921     0.689372
 H    -0.222159    -0.946900     2.353909
 H    -2.310057     0.534384     0.800061
 H     1.813422     0.951117     2.916534
 H     3.240227     1.862947     0.691389
 H     1.738695     0.535695    -1.718255
 H     2.209229    -0.947055     0.841719

   26
9-NH2-meta-carborane, E(B3LYP/aug-cc-pVTZ)= -387.6272971
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.687260
 B     1.518531     0.000000     0.742352
 B     1.243255     0.916488    -0.736534
 B    -0.433934     1.482732    -0.714283
 B    -1.201578     0.923090     0.783405
 C     1.245670     1.089778     2.004197
 B     2.092016     1.658846     0.631064
 B     0.900079     2.627303    -0.308553
 B    -0.619424     2.596780     0.652195
 B    -0.354651     1.667711     2.143942
 B     0.941755     2.686338     1.492732
 N     1.251769     3.731894    -1.201846
 H    -0.304336    -0.910738    -0.489958
 H    -0.810890     1.878410     3.209784
 H     1.342737     3.590861     2.135277
 H    -1.371888     3.507849     0.627007
 H    -0.221920    -0.949925     2.343348
 H    -2.319555     0.550897     0.786457
 H     1.808269     0.940824     2.911684
 H     3.252626     1.859742     0.694882
 H     1.744438     0.535149    -1.733201
 H    -1.053777     1.489033    -1.716420
 H     2.201456    -0.952768     0.836605
 H     0.894685     4.645210    -0.972311
 H     2.206447     3.803417    -1.514590

   26
9-PH2-meta-carborane, E(B3LYP/aug-cc-pVTZ)= -674.2113242
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.689265
 B     1.516601     0.000000     0.745888
 B     1.243333     0.918719    -0.734889
 B    -0.439620     1.486599    -0.707833
 B    -1.206291     0.917239     0.789887
 C     1.245683     1.095225     2.001357
 B     2.090231     1.662168     0.626305
 B     0.886717     2.605325    -0.292679
 B    -0.634328     2.595427     0.657488
 B    -0.358249     1.666262     2.146627
 B     0.932075     2.694298     1.484284
 P     1.318794     4.086259    -1.505307
 H    -0.304452    -0.909624    -0.492043
 H    -0.809428     1.877165     3.214185
 H     1.333572     3.596731     2.127332
 H    -1.392742     3.499911     0.633134
 H    -0.218618    -0.950094     2.346317
 H    -2.322348     0.540475     0.790245
 H     1.810204     0.953656     2.908904
 H     3.248468     1.866349     0.694418
 H     1.737312     0.536788    -1.734374
 H    -1.058171     1.489807    -1.710704
 H     2.202641    -0.950291     0.838578
 H     1.494752     5.083705    -0.509789
 H     2.711423     3.830150    -1.623171

   27
9-CH3-meta-carborane, E(B3LYP/aug-cc-pVTZ)= -371.5636369
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.689464
 B     1.514750     0.000000     0.745221
 B     1.239299     0.916960    -0.734924
 B    -0.438044     1.489880    -0.707381
 B    -1.207237     0.917829     0.790320
 C     1.245607     1.098810     1.998255
 B     2.085432     1.663396     0.622483
 B     0.885892     2.619520    -0.303189
 B    -0.636972     2.592513     0.660962
 B    -0.361604     1.663801     2.146924
 B     0.926386     2.693522     1.481495
 C     1.302315     3.840642    -1.234249
 H    -0.305474    -0.909912    -0.490811
 H    -0.810423     1.872015     3.216339
 H     1.326594     3.597777     2.124667
 H    -1.396925     3.496645     0.637533
 H    -0.216024    -0.950660     2.346858
 H    -2.322672     0.538033     0.790333
 H     1.811281     0.957416     2.904989
 H     3.244722     1.868042     0.688313
 H     1.734288     0.535598    -1.734782
 H    -1.062574     1.490147    -1.708117
 H     2.201860    -0.949737     0.839157
 H     2.256834     3.668278    -1.734502
 H     0.559448     4.022752    -2.012583
 H     1.400912     4.765013    -0.662729

   27
9-SiH3-meta-carborane, E(B3LYP/aug-cc-pVTZ)= -622.9484866
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.688728
 B     1.516827     0.000000     0.741977
 B     1.241774     0.918898    -0.738615
 B    -0.439781     1.491076    -0.709019
 B    -1.207079     0.918749     0.789461
 C     1.246647     1.096595     1.997259
 B     2.089056     1.664193     0.618773
 B     0.883818     2.606634    -0.294111
 B    -0.635508     2.595950     0.660108
 B    -0.359411     1.664369     2.147531
 B     0.928574     2.694694     1.483188
Si     1.401293     4.157671    -1.468710
 H    -1.063899     1.488522    -1.708817
 H    -0.806619     1.874890     3.216669
 H    -0.215793    -0.951009     2.345585
 H     1.730521     0.533713    -1.739172
 H    -1.397766     3.497335     0.641008
 H    -2.322799     0.541207     0.787579
 H     1.331082     3.595249     2.128263
 H     3.247338     1.867975     0.690885
 H     2.203070    -0.950012     0.835218
 H    -0.306514    -0.908062    -0.493353
 H     1.813625     0.956894     2.903318
 H     0.385530     4.395545    -2.528558
 H     1.528470     5.412991    -0.681549
 H     2.704729     3.927084    -2.148235

   25
9-OH-meta-carborane, E(B3LYP/aug-cc-pVTZ)= !!!!!!!!!
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.687118
 B     1.515484     0.000000     0.741969
 B     1.240220     0.909667    -0.736950
 B    -0.436934     1.486106    -0.709158
 B    -1.206310     0.923407     0.789763
 C     1.246550     1.097398     1.998763
 B     2.090309     1.660806     0.623129
 B     0.889598     2.623737    -0.300001
 B    -0.630497     2.593524     0.667056
 B    -0.359348     1.661386     2.150604
 B     0.933102     2.689984     1.496202
 O     1.320616     3.679573    -1.116342
 H     1.333790     3.596158     2.134742
 H     1.735788     0.537394    -1.738653
 H     2.199045    -0.951663     0.839503
 H    -0.810751     1.866573     3.219368
 H    -1.382391     3.505581     0.633332
 H     3.248379     1.867096     0.685132
 H    -1.061587     1.497329    -1.709778
 H    -2.322400     0.545804     0.790171
 H    -0.216434    -0.951025     2.343089
 H     1.812792     0.950984     2.904341
 H    -0.307969    -0.909704    -0.489610
 H     0.624812     4.289024    -1.367641

   25
9-SH-meta-carborane, E(B3LYP/aug-cc-pVTZ)= -730.4721696
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.689557
 B     1.518128     0.000000     0.747966
 B     1.245275     0.915841    -0.733782
 B    -0.440949     1.482733    -0.711550
 B    -1.205908     0.915417     0.788002
 C     1.243787     1.095393     2.003124
 B     2.091835     1.659283     0.631508
 B     0.885567     2.603706    -0.293411
 B    -0.633826     2.593252     0.653595
 B    -0.359609     1.668048     2.144098
 B     0.933045     2.694004     1.485443
 S     1.422784     3.991245    -1.430074
 H     1.332761     3.600475     2.123053
 H     1.742624     0.539882    -1.733074
 H     2.203039    -0.950787     0.841667
 H    -0.814074     1.881140     3.209701
 H    -1.388345     3.500577     0.624867
 H     3.248493     1.869700     0.694184
 H    -1.055392     1.487192    -1.716154
 H    -2.322474     0.540486     0.788757
 H    -0.220124    -0.948851     2.347403
 H     1.806318     0.954952     2.912038
 H    -0.302144    -0.910468    -0.491920
 H     0.664406     4.951798    -0.875376

   24
9-Cl-meta-carborane, E(B3LYP/aug-cc-pVTZ)= -791.8956091
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.689964
 B     1.515131     0.000000     0.747135
 B     1.239682     0.912344    -0.734879
 B    -0.447180     1.486255    -0.708740
 B    -1.210606     0.914536     0.791912
 C     1.243966     1.101331     1.999116
 B     2.086784     1.662333     0.626473
 B     0.872562     2.599259    -0.284948
 B    -0.648070     2.591448     0.665555
 B    -0.365952     1.662360     2.149360
 B     0.920575     2.697203     1.489364
Cl     1.351351     3.979685    -1.343368
 H    -0.304244    -0.909697    -0.492044
 H    -0.814607     1.870142     3.218223
 H     1.321849     3.605790     2.121926
 H    -1.399304     3.499717     0.632641
 H    -0.214267    -0.950594     2.346985
 H    -2.324813     0.533123     0.791207
 H     1.810167     0.962285     2.905926
 H     3.241860     1.881217     0.683880
 H     1.734675     0.546814    -1.738264
 H    -1.063779     1.493671    -1.711954
 H     2.203922    -0.947799     0.840675

   24
9-O--meta-carborane, E(B3LYP/aug-cc-pVTZ)= -406.9409445
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.691449
 B     1.508644     0.000000     0.740118
 B     1.238088     0.908258    -0.744425
 B    -0.423255     1.498702    -0.719641
 B    -1.196368     0.935027     0.790950
 C     1.255025     1.093895     1.990266
 B     2.095797     1.655821     0.615732
 B     0.946667     2.758305    -0.421526
 B    -0.626884     2.597337     0.659177
 B    -0.349755     1.672938     2.133513
 B     0.952581     2.697899     1.462185
 O     1.299313     3.733340    -1.179807
 H    -0.315534    -0.910726    -0.483343
 H    -0.793264     1.879083     3.212334
 H     1.348936     3.576825     2.151418
 H    -1.405633     3.491744     0.658637
 H    -0.221460    -0.951321     2.353979
 H    -2.316907     0.551076     0.796124
 H     1.817161     0.948156     2.898761
 H     3.266531     1.810699     0.706141
 H     1.730805     0.472176    -1.729231
 H    -1.082205     1.457839    -1.703901
 H     2.188049    -0.961531     0.840188

   24
9-S--meta-carborane, E(B3LYP/aug-cc-pVTZ)= -729.9172863
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.689932
 B     1.508950     0.000000     0.737105
 B     1.240877     0.915126    -0.748898
 B    -0.420269     1.504236    -0.722722
 B    -1.193520     0.933191     0.786299
 C     1.254237     1.092938     1.986615
 B     2.095864     1.659973     0.605420
 B     0.933781     2.689839    -0.379172
 B    -0.618969     2.601168     0.649713
 B    -0.344705     1.672925     2.130955
 B     0.953152     2.700991     1.452686
 S     1.435488     4.034799    -1.435952
 H    -0.313961    -0.907797    -0.489651
 H    -0.789169     1.886904     3.206416
 H     1.356263     3.583881     2.126941
 H    -1.390149     3.497899     0.643256
 H    -0.222397    -0.950137     2.352922
 H    -2.315393     0.557207     0.789020
 H     1.821496     0.952844     2.892716
 H     3.261630     1.827955     0.692903
 H     1.726846     0.490657    -1.738111
 H    -1.067090     1.472451    -1.711270
 H     2.192082    -0.957912     0.832973

26
1-NH2-para-carborane, E(B3LYP/aug-cc-pVTZ)= -387.5973511
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.713713
 B     1.526156     0.000000     0.786460
 B     1.280990     0.945486    -0.689006
 B    -0.409390     1.506562    -0.680764
 B    -1.196324     0.950359     0.815762
 B     1.325903     1.067736     2.167435
 B     2.109577     1.663161     0.683780
 B     0.910270     2.596858    -0.236767
 B    -0.612690     2.600346     0.690695
 B    -0.350061     1.667213     2.179053
 C     0.904831     2.567874     1.467746
 N    -0.458234    -1.184906    -0.653154
 H     2.186961    -0.977097     0.755461
 H    -0.841288     2.012812     3.192265
 H     1.233759     3.565151    -0.824369
 H    -1.277796     3.572250     0.707782
 H     1.218500     3.462694     1.979901
 H     1.769502     0.589540    -1.701228
 H     3.237384     2.002445     0.710221
 H    -1.019809     1.541083    -1.689259
 H    -2.320379     0.604124     0.788466
 H    -0.329578    -0.970572     2.293821
 H     1.937519     1.021852     3.172996
 H    -0.553016    -1.056177    -1.650423
 H     0.144327    -1.975053    -0.471938

26
1-PH2-para-carborane, E(B3LYP/aug-cc-pVTZ)= -371.5578679
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.717743
 B     1.519198     0.000000     0.787881
 B     1.261191     0.941227    -0.698778
 B    -0.422631     1.506989    -0.696481
 B    -1.201033     0.931913     0.799105
 B     1.313879     1.083664     2.164674
 B     2.091640     1.664947     0.671861
 B     0.888333     2.600155    -0.246561
 B    -0.634349     2.593801     0.675556
 B    -0.367414     1.663012     2.168784
 C     0.881522     2.570854     1.454223
 P    -0.481437    -1.530426    -0.975392
 H    -2.327539     0.588681     0.781399
 H     1.214889     3.567101    -0.834267
 H     1.927541     1.048118     3.169387
 H     3.216845     2.012128     0.693727
 H     1.189073     3.469777     1.963873
 H    -0.326842    -0.964071     2.310072
 H    -0.869168     2.010284     3.176299
 H     2.198271    -0.962921     0.767510
 H     1.761153     0.594263    -1.706815
 H    -1.033900     1.541918    -1.703537
 H    -1.310703     3.557827     0.696094
 H    -0.106361    -2.475191     0.013809
 H    -1.846198    -1.544221    -0.589570

27
1-CH3-para-carborane, E(B3LYP/aug-cc-pVTZ)= -371.5578679
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.713324
 B     1.520507     0.000000     0.797404
 B     1.262919     0.932068    -0.689781
 B    -0.415125     1.514600    -0.689588
 B    -1.194740     0.940632     0.796639
 B     1.315551     1.080629     2.171370
 B     2.097994     1.658628     0.681379
 B     0.900330     2.597133    -0.240518
 B    -0.622085     2.601535     0.681342
 B    -0.365606     1.662733     2.171470
 C     0.890336     2.569451     1.462674
 C    -0.439388    -1.266804    -0.720848
 H     2.191067    -0.969127     0.774892
 H    -0.867339     2.009839     3.179095
 H     1.234434     3.562192    -0.827529
 H    -1.293456     3.569166     0.703133
 H     1.201223     3.466391     1.973274
 H     1.763692     0.584027    -1.698400
 H     3.224240     2.003082     0.703767
 H    -1.023901     1.551492    -1.698125
 H    -2.321134     0.594757     0.773865
 H    -0.334741    -0.966019     2.299908
 H     1.924428     1.042857     3.179048
 H    -0.465467    -1.105569    -1.796458
 H     0.249366    -2.083091    -0.513407
 H    -1.433418    -1.566388    -0.395424

   27
1-SiH3-para-carborane, E(B3LYP/aug-cc-pVTZ)= -622.9525986
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.715092
 B     1.521272     0.000000     0.792667
 B     1.262465     0.935606    -0.696705
 B    -0.421594     1.507349    -0.695877
 B    -1.200645     0.935662     0.797026
 B     1.314545     1.084543     2.166951
 B     2.093650     1.663141     0.674627
 B     0.891169     2.597473    -0.247960
 B    -0.631109     2.597616     0.675159
 B    -0.368933     1.663413     2.168105
 C     0.882595     2.569866     1.454518
Si    -0.544488    -1.588391    -0.897817
 H    -1.032605     1.549366    -1.703549
 H     3.218738     2.011139     0.696301
 H    -0.869670     2.011742     3.175730
 H     1.924979     1.051266     3.173746
 H     1.191309     3.468900     1.963528
 H    -2.328589     0.596231     0.781087
 H    -1.304703     3.563632     0.695771
 H    -0.328262    -0.962329     2.311464
 H     2.201412    -0.962578     0.777136
 H     1.769325     0.595577    -1.704295
 H     1.220878     3.563398    -0.835868
 H    -2.021318    -1.609549    -0.982656
 H     0.040332    -1.596373    -2.256784
 H    -0.063933    -2.760026    -0.132753

   25
1-OH-para-carborane, E(B3LYP/aug-cc-pVTZ)= -407.4685537
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.704981
 B     1.530873     0.000000     0.789825
 B     1.262690     0.923340    -0.703895
 B    -0.428792     1.498369    -0.701774
 B    -1.208644     0.939821     0.796272
 B     1.315852     1.080567     2.159097
 B     2.092988     1.660836     0.667620
 B     0.887205     2.583355    -0.260002
 B    -0.631224     2.593203     0.669651
 B    -0.370035     1.661652     2.161798
 C     0.882599     2.566543     1.446970
 O    -0.396089    -1.128803    -0.695552
 H    -2.327891     0.575294     0.770966
 H     1.215192     3.547748    -0.850748
 H     1.922177     1.045362     3.168089
 H     3.217036     2.011655     0.686014
 H     1.191805     3.466491     1.952948
 H    -0.333192    -0.979026     2.274694
 H    -0.866211     2.006396     3.172690
 H     2.189604    -0.976287     0.764863
 H     1.752365     0.561982    -1.710809
 H    -1.039157     1.516158    -1.707466
 H    -1.301516     3.561330     0.686309
 H    -0.517403    -1.858377    -0.078535

   25
1-SH-para-carborane, E(B3LYP/aug-cc-pVTZ)= -730.4413275
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.726646
 B     1.515191     0.000000     0.786072
 B     1.259116     0.944299    -0.706734
 B    -0.427193     1.503478    -0.704100
 B    -1.204828     0.918863     0.796858
 B     1.307833     1.088541     2.161853
 B     2.082695     1.667619     0.665400
 B     0.877747     2.600207    -0.250131
 B    -0.646511     2.584581     0.668118
 B    -0.374669     1.661102     2.165667
 C     0.869488     2.571770     1.449470
 S    -0.444455    -1.544714    -0.837603
 H     1.757677     0.591479    -1.711708
 H     1.926239     1.057449     3.163505
 H    -1.330334     3.543221     0.686087
 H    -0.880822     2.010134     3.170120
 H     1.174261     3.473040     1.956667
 H    -1.041681     1.529425    -1.708210
 H     1.199053     3.568017    -0.839209
 H    -2.327655     0.564040     0.773028
 H    -0.324135    -0.969624     2.308234
 H     2.191722    -0.963703     0.762758
 H     3.207235     2.016195     0.689421
 H    -1.683005    -1.163330    -1.194669

   24
1-Cl-para-carborane, E(B3LYP/aug-cc-pVTZ)= -791.8462717
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.712768
 B     1.523339     0.000000     0.780136
 B     1.249551     0.918370    -0.727180
 B    -0.444251     1.485073    -0.726876
 B    -1.216364     0.917584     0.780798
 B     1.307266     1.100986     2.138477
 B     2.076649     1.666451     0.636135
 B     0.864668     2.581108    -0.292520
 B    -0.653914     2.580945     0.636541
 B    -0.380537     1.665921     2.138986
 C     0.862608     2.574603     1.410809
Cl    -0.498377    -1.487120    -0.814982
 H     2.195104    -0.965029     0.760925
 H    -0.882943     2.020950     3.142828
 H     1.184826     3.540691    -0.894896
 H    -1.337185     3.539688     0.647484
 H     1.166373     3.481722     1.907808
 H     1.741585     0.550952    -1.730131
 H     3.199617     2.019974     0.648325
 H    -1.059006     1.489488    -1.729404
 H    -2.334039     0.552362     0.760303
 H    -0.322613    -0.966150     2.300543
 H     1.922488     1.081337     3.142120

   24
1-O--para-carborane, E(B3LYP/aug-cc-pVTZ)= -406.9276741
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.787240
 B     1.540974     0.000000     0.904265
 B     1.356463     1.038900    -0.524332
 B    -0.299531     1.681384    -0.524538
 B    -1.137768     1.039386     0.903918
 B     1.339127     1.001024     2.338080
 B     2.175777     1.641823     0.912331
 B     1.040323     2.679214     0.030432
 B    -0.498063     2.679498     0.911991
 B    -0.313835     1.642068     2.338061
 C     0.992343     2.556828     1.731466
 O    -0.383255    -0.989528    -0.669639
 H     2.218402    -0.969220     0.866177
 H    -0.823798     1.954028     3.360916
 H     1.427402     3.678202    -0.475341
 H    -1.130475     3.678317     0.989797
 H     1.321705     3.406329     2.306532
 H     1.907051     0.778759    -1.538470
 H     3.316480     1.951997     0.991342
 H    -0.881160     1.861607    -1.538723
 H    -2.291567     0.781391     0.864777
 H    -0.375594    -0.969494     2.351426
 H     1.925956     0.886981     3.360959

   24
1-S--para-carborane, E(B3LYP/aug-cc-pVTZ)= -729.9080955
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.743026
 B     1.524752     0.000000     0.843063
 B     1.302397     0.983248    -0.612472
 B    -0.360624     1.591019    -0.612341
 B    -1.165421     0.983433     0.843207
 B     1.326535     1.048336     2.249035
 B     2.131997     1.656422     0.792288
 B     0.965841     2.640583    -0.108464
 B    -0.560393     2.640880     0.792535
 B    -0.337862     1.656353     2.249352
 C     0.941112     2.573053     1.594397
 S    -0.524908    -1.436385    -0.889801
 H     2.210439    -0.958859     0.821949
 H    -0.845111     1.986702     3.265905
 H     1.324706     3.624796    -0.658325
 H    -1.215956     3.624622     0.840697
 H     1.260896     3.448128     2.136482
 H     1.836511     0.691028    -1.622146
 H     3.267633     1.984661     0.841653
 H    -0.957383     1.713479    -1.621808
 H    -2.308109     0.693744     0.821097
 H    -0.349841    -0.959564     2.332060
 H     1.927498     0.972922     3.265402

   26
2-NH2-para-carborane, E(B3LYP/aug-cc-pVTZ)= -387.6369566
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.762017
 B     1.504323     0.000000     0.777736
 B     1.237799     0.880981    -0.750191
 B    -0.444781     1.452406    -0.750181
 B    -1.193226     0.916287     0.777772
 B     1.323890     1.138677     2.113259
 B     2.083219     1.654321     0.592190
 B     0.869094     2.558260    -0.351833
 B    -0.644527     2.580888     0.592072
 B    -0.356462     1.709480     2.113128
 C     0.880585     2.592302     1.346864
 N    -0.401745    -1.183471     2.495476
 H    -1.322355     3.544285     0.587814
 H     3.207665     2.005340     0.587955
 H     1.191007     3.505689    -0.972678
 H     1.192430     3.510342     1.818689
 H     2.178744    -0.967248     0.786555
 H     1.950551     1.144792     3.111727
 H     1.738168     0.497361    -1.745200
 H    -1.075343     1.452933    -1.745163
 H    -2.317250     0.559959     0.786313
 H    -0.849803     2.096259     3.111481
 H    -0.314185    -0.925363    -0.455950
 H     0.299189    -1.699814     2.999960
 H    -1.272872    -1.167193     2.998735

   26
2-PH2-para-carborane, E(B3LYP/aug-cc-pVTZ)= -674.216683
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.720877
 B     1.513142     0.000000     0.772549
 B     1.237704     0.896646    -0.744485
 B    -0.450786     1.460344    -0.744511
 B    -1.209743     0.908987     0.772500
 B     1.310345     1.121568     2.118758
 B     2.074504     1.664005     0.605354
 B     0.857204     2.567662    -0.332868
 B    -0.658875     2.576509     0.605270
 B    -0.373950     1.683854     2.118661
 C     0.862639     2.584149     1.368346
 P    -0.541551    -1.622823     2.664159
 H    -1.342024     3.535696     0.611064
 H     3.196851     2.020475     0.611175
 H     1.175840     3.521984    -0.944755
 H     1.167717     3.498174     1.852396
 H     2.195417    -0.960697     0.766357
 H     1.929741     1.120298     3.120420
 H     1.735335     0.522154    -1.743819
 H    -1.073540     1.459858    -1.743877
 H    -2.332306     0.550820     0.766237
 H    -0.870010     2.054971     3.120249
 H    -0.306148    -0.917076    -0.478419
 H     0.540242    -1.665935     3.581185
 H    -1.432435    -1.007721     3.581237

   27
2-CH3-para-carborane, E(B3LYP/aug-cc-pVTZ)= -371.5696614
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.719392
 B     1.519701     0.000000     0.760943
 B     1.244619     0.885336    -0.756930
 B    -0.439826     1.462695    -0.756908
 B    -1.200143     0.932253     0.760978
 B     1.324307     1.121082     2.100497
 B     2.089624     1.655759     0.582937
 B     0.878222     2.562243    -0.355327
 B    -0.634510     2.589482     0.582971
 B    -0.358081     1.697744     2.100494
 C     0.885630     2.583785     1.348362
 C    -0.433637    -1.265166     2.569388
 H    -1.307642     3.556099     0.584760
 H     3.214189     2.006199     0.584704
 H     1.203413     3.511011    -0.972655
 H     1.198718     3.497220     1.828142
 H     2.190569    -0.968832     0.763318
 H     1.944923     1.123288     3.102427
 H     1.733773     0.502988    -1.757966
 H    -1.060702     1.460820    -1.757930
 H    -2.324278     0.578674     0.763380
 H    -0.846842     2.080200     3.102430
 H    -0.312903    -0.912890    -0.482205
 H    -0.361919    -1.055760     3.637852
 H    -1.465061    -1.560146     2.371280
 H     0.200028    -2.130814     2.371345

   27
2-SiH3-para-carborane, E(B3LYP/aug-cc-pVTZ)= -622.95188
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.715168
 B     1.517280     0.000000     0.768562
 B     1.239904     0.897840    -0.747287
 B    -0.447779     1.463882    -0.747302
 B    -1.210448     0.914869     0.768538
 B     1.312762     1.119795     2.113108
 B     2.077970     1.664585     0.600795
 B     0.861874     2.569715    -0.336018
 B    -0.654062     2.580898     0.600773
 B    -0.372089     1.684881     2.113103
 C     0.866859     2.584571     1.365529
Si    -0.537819    -1.603564     2.811028
 H    -1.335248     3.541513     0.607108
 H     3.200616     2.020202     0.607145
 H     1.181673     3.523187    -0.948957
 H     1.173101     3.497650     1.850590
 H     2.204266    -0.956632     0.757262
 H     1.932641     1.121043     3.114855
 H     1.734686     0.521659    -1.747523
 H    -1.069309     1.462108    -1.747547
 H    -2.335320     0.565936     0.757208
 H    -0.865854     2.059649     3.114850
 H    -0.305136    -0.909794    -0.492574
 H    -0.435896    -1.299594     4.261967
 H    -1.939362    -2.011132     2.525499
 H     0.334582    -2.773766     2.525534

   25
2-OH-para-carborane, E(B3LYP/aug-cc-pVTZ)= -407.523931
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.710867
 B     1.532558     0.000000     0.749466
 B     1.252346     0.880485    -0.760188
 B    -0.433204     1.468317    -0.760197
 B    -1.200195     0.953037     0.749453
 B     1.336431     1.113404     2.094405
 B     2.101459     1.650148     0.574956
 B     0.892927     2.560368    -0.357152
 B    -0.619557     2.599093     0.574941
 B    -0.354235     1.703023     2.094400
 C     0.898560     2.576561     1.351621
 O    -0.402349    -1.153697     2.381748
 H    -1.283690     3.571725     0.579222
 H     3.226397     1.998862     0.579239
 H     1.223905     3.509365    -0.970386
 H     1.216098     3.487094     1.833799
 H     2.184511    -0.980464     0.765671
 H     1.950712     1.108027     3.100951
 H     1.734978     0.499610    -1.764693
 H    -1.048009     1.470169    -1.764707
 H    -2.320467     0.590631     0.765651
 H    -0.838638     2.080823     3.100939
 H    -0.319278    -0.915508    -0.473248
 H    -0.378782    -1.085610     3.337521

   25
2-SH-para-carborane, E(B3LYP/aug-cc-pVTZ)= -730.475101
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.703363
 B     1.529287     0.000000     0.756751
 B     1.249010     0.894727    -0.749820
 B    -0.439111     1.472335    -0.749801
 B    -1.208721     0.936838     0.756780
 B     1.323490     1.105917     2.107953
 B     2.089823     1.658225     0.594730
 B     0.878924     2.568746    -0.336069
 B    -0.635945     2.590893     0.594741
 B    -0.368586     1.684871     2.107975
 C     0.880571     2.573545     1.371402
 S    -0.523335    -1.529472     2.638548
 H    -1.308627     3.557253     0.605124
 H     3.213499     2.009943     0.605114
 H     1.205359     3.522813    -0.943800
 H     1.191345     3.481810     1.862414
 H     2.195087    -0.969975     0.758967
 H     1.935852     1.095670     3.113941
 H     1.737066     0.518910    -1.753291
 H    -1.055112     1.474282    -1.753260
 H    -2.329171     0.578044     0.759020
 H    -0.858864     2.051901     3.113967
 H    -0.311060    -0.909075    -0.490800
 H    -0.345102    -1.008506     3.863827

   24
2-Cl-para-carborane, E(B3LYP/aug-cc-pVTZ)= -791.9001247
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.709297
 B     1.522052     0.000000     0.769678
 B     1.244511     0.903494    -0.736339
 B    -0.445245     1.472029    -0.736339
 B    -1.212506     0.920042     0.769678
 B     1.314733     1.104718     2.127884
 B     2.079131     1.661703     0.618239
 B     0.865523     2.572478    -0.312746
 B    -0.651797     2.580560     0.618254
 B    -0.379546     1.674774     2.127884
 C     0.865414     2.572111     1.392465
Cl    -0.486868    -1.447033     2.650687
 H    -1.330546     3.542424     0.629634
 H     3.201267     2.017640     0.629621
 H     1.187947     3.530777    -0.915490
 H     1.171026     3.480443     1.886523
 H     2.189140    -0.969264     0.772374
 H     1.924484     1.087859     3.134170
 H     1.741015     0.534620    -1.738040
 H    -1.063746     1.478309    -1.738041
 H    -2.329818     0.551139     0.772374
 H    -0.875474     2.029930     3.134170
 H    -0.307700    -0.914524    -0.481797

   24
2-O--para-carborane, E(B3LYP/aug-cc-pVTZ)= -406.966424
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     2.194734
 B     1.463806     0.000000     0.792864
 B     1.233381     0.866140    -0.761646
 B    -0.449572     1.438517    -0.761655
 B    -1.160274     0.892449     0.792856
 B     1.357637     1.159137     2.119338
 B     2.077344     1.635977     0.557105
 B     0.866817     2.548649    -0.372156
 B    -0.649131     2.563262     0.557063
 B    -0.369401     1.746525     2.119327
 C     0.879524     2.586046     1.330848
 O    -0.341913    -1.005249     2.872202
 H    -1.311523     3.544670     0.556173
 H     3.200727     2.010051     0.556183
 H     1.192959     3.507591    -0.983736
 H     1.194817     3.513122     1.782298
 H     2.165974    -0.954882     0.791180
 H     2.046294     1.270285     3.076652
 H     1.749842     0.492432    -1.760680
 H    -1.086774     1.457170    -1.760696
 H    -2.299023     0.563683     0.791177
 H    -0.847505     2.254505     3.076629
 H    -0.314109    -0.923581    -0.462434

   24
2-S--para-carborane, E(B3LYP/aug-cc-pVTZ)= -729.9350111
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.838961
 B     1.508087     0.000000     0.748063
 B     1.245975     0.839163    -0.803442
 B    -0.426230     1.440554    -0.803504
 B    -1.162870     0.960184     0.748089
 B     1.364934     1.170005     2.049264
 B     2.111915     1.637382     0.494030
 B     0.911709     2.535449    -0.465486
 B    -0.585667     2.607094     0.494033
 B    -0.307319     1.771280     2.049142
 C     0.939444     2.612712     1.239941
 S    -0.491512    -1.366977     2.840932
 H    -1.245754     3.588114     0.470696
 H     3.245568     1.973459     0.470647
 H     1.245216     3.462979    -1.118020
 H     1.272212     3.538444     1.681912
 H     2.190848    -0.962000     0.756042
 H     2.026647     1.239562     3.024734
 H     1.728695     0.418714    -1.797949
 H    -1.066078     1.423839    -1.798052
 H    -2.301900     0.653229     0.756132
 H    -0.773295     2.246403     3.024522
 H    -0.334429    -0.930372    -0.429967
   28
1,2-NH2-ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -442.948093
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.895371
 B     1.428144     0.000000     0.947700
 B     1.221341     1.032184    -0.504544
 B    -0.482651     1.524523    -0.504550
 B    -1.208094     0.761643     0.947669
 B     1.221324     1.032219     2.399920
 B     1.987800     1.684002     0.947677
 B     0.765119     2.648281     0.066270
 B    -0.783426     2.484655     0.947688
 B    -0.482683     1.524501     2.399914
 B     0.765115     2.648309     1.829083
 N    -0.348302    -1.205545     2.482167
 N    -0.348272    -1.205553    -0.586801
 H    -2.281072     0.271387     0.947684
 H     1.784317     0.723262    -1.494992
 H     1.041346     3.604454     2.465174
 H     3.139260     1.946752     0.947658
 H     1.041368     3.604412    -0.569837
 H    -1.123664     1.563419     3.390363
 H    -1.617340     3.321007     0.947688
 H     1.784296     0.723317     3.390375
 H     2.074343    -0.986942     0.947701
 H    -1.123614     1.563446    -1.495008
 H     0.391490    -1.678998     2.974375
 H    -1.226588    -1.211495     2.974403
 H    -1.226615    -1.211556    -1.078937
 H     0.391498    -1.678922    -1.079125

   26
1,2-OH-ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -482.683302
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.776301
 B     1.466976     0.000000     0.888817
 B     1.221492     1.017765    -0.557437
 B    -0.488257     1.515016    -0.559933
 B    -1.234605     0.798134     0.887450
 B     1.221049     1.018242     2.334512
 B     1.989401     1.690490     0.888645
 B     0.761427     2.637511     0.002332
 B    -0.786369     2.495652     0.887817
 B    -0.489007     1.514537     2.335642
 B     0.760914     2.637561     1.774268
 O    -0.292761    -1.187032    -0.596732
 O    -0.293835    -1.187196     2.372384
 H     2.084325    -0.999357     0.888894
 H    -1.118540     1.525134     3.333679
 H     1.035841     3.591255    -0.636673
 H    -1.616335     3.334990     0.887788
 H     1.034750     3.591395     2.413388
 H     1.758195     0.697786    -1.555467
 H     3.137651     1.962515     0.888805
 H    -1.117049     1.525695    -1.558381
 H    -2.291833     0.269467     0.887308
 H     1.757055     0.698368     3.332961
 H    -1.218110    -1.200688    -0.867493
 H    -1.216513    -1.195951     2.652322

   26
1,2-SH-ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -1128.626200
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.827995
 B     1.453113     0.000000     0.914018
 B     1.218687     1.028557    -0.536259
 B    -0.487075     1.522873    -0.534577
 B    -1.232578     0.772033     0.913993
 B     1.218681     1.028574     2.364265
 B     1.987903     1.689632     0.913987
 B     0.761861     2.646105     0.031329
 B    -0.784208     2.491580     0.913977
 B    -0.487081     1.522886     2.362556
 B     0.761844     2.646143     1.796608
 S    -0.508880    -1.482299     2.670176
 S    -0.508871    -1.482317    -0.842157
 H    -2.305985     0.289060     0.913991
 H     1.774975     0.717471    -1.527306
 H     1.038349     3.598496     2.437259
 H     3.139315     1.950251     0.913977
 H     1.038384     3.598437    -0.609346
 H    -1.122356     1.554714     3.353384
 H    -1.617327     3.327537     0.913962
 H     1.774956     0.717475     3.355316
 H     2.108291    -0.978882     0.914028
 H    -1.122328     1.554699    -1.525419
 H     0.724618    -1.993110     2.835049
 H     0.724635    -1.993096    -1.007069

   25
1-O-,2-OH-ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -482.178423
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.905754
 B     1.479704     0.000000     1.064333
 B     1.297146     1.049210    -0.341404
 B    -0.418099     1.615062    -0.341261
 B    -1.189145     0.880594     1.064576
 B     1.243559     0.923813     2.556688
 B     2.058937     1.645971     1.154394
 B     0.876428     2.656276     0.287699
 B    -0.675057     2.548083     1.154517
 B    -0.449493     1.482574     2.556796
 B     0.853320     2.585914     2.072127
 O    -0.358204    -1.085447    -0.492259
 O    -0.405114    -1.227989     2.376622
 H     2.083942    -1.014320     1.048013
 H    -1.086021     1.500826     3.554225
 H     1.200203     3.637763    -0.296090
 H    -1.455947     3.441397     1.176152
 H     1.158879     3.511686     2.748205
 H     1.882149     0.834124    -1.347054
 H     3.218120     1.899138     1.176104
 H    -1.016294     1.790538    -1.346844
 H    -2.278413     0.425142     1.048130
 H     1.766223     0.559661     3.553974
 H    -0.577754    -1.750794     1.567080

   25
1-S-,2-SH-ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -1128.118379
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     2.151952
 B     1.377774     0.000000     1.185030
 B     1.239146     1.065498    -0.249814
 B    -0.497533     1.556283    -0.254763
 B    -1.179989     0.719516     1.176630
 B     1.203427     1.016128     2.684053
 B     1.962143     1.688288     1.246234
 B     0.750106     2.662917     0.373036
 B    -0.797097     2.463137     1.239238
 B    -0.504997     1.492590     2.678375
 B     0.738528     2.637429     2.135853
 S    -0.396141    -1.432770    -0.794084
 S    -0.497856    -1.512994     2.938292
 H     2.069076    -0.957616     1.183393
 H    -1.168553     1.540155     3.656729
 H     1.028536     3.644897    -0.232273
 H    -1.636216     3.301391     1.240709
 H     1.005444     3.595525     2.782427
 H     1.887594     0.880522    -1.219748
 H     3.116048     1.963231     1.250959
 H    -1.140192     1.735430    -1.229550
 H    -2.267972     0.263074     1.173579
 H     1.790026     0.711894     3.665875
 H     0.712350    -2.099590     2.946727

   24
1,2-O--ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -481.503108
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     2.124603
 B     1.438290     0.000000     1.063346
 B     1.299987     1.025304    -0.387692
 B    -0.390648     1.608873    -0.387928
 B    -1.131781     0.886469     1.063060
 B     1.299832     1.025982     2.513827
 B     2.087974     1.651121     1.063038
 B     0.920504     2.667210     0.176652
 B    -0.625214     2.587265     1.062805
 B    -0.390569     1.609261     2.513715
 B     0.920467     2.667609     1.948813
 O    -0.357525    -1.036721    -0.614638
 O    -0.357642    -1.036578     2.739892
 H     2.086847    -0.994485     1.063225
 H    -1.012415     1.767508     3.516736
 H     1.251393     3.625652    -0.456131
 H    -1.400301     3.497856     1.062327
 H     1.251320     3.626368     2.581141
 H     1.887263     0.767055    -1.390810
 H     3.259601     1.890328     1.062646
 H    -1.012105     1.767582    -1.391129
 H    -2.255799     0.504066     1.062871
 H     1.886752     0.767270     3.517020

   24
1,2-S--ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -1127.474042
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     2.192474
 B     1.368788     0.000000     1.095279
 B     1.237453     1.048988    -0.366534
 B    -0.475082     1.551159    -0.366698
 B    -1.152198     0.739223     1.095045
 B     1.237507     1.048953     2.557207
 B     1.984443     1.692799     1.095335
 B     0.782214     2.668066     0.213344
 B    -0.756364     2.496347     1.095198
 B    -0.475400     1.551025     2.557132
 B     0.782095     2.667944     1.977404
 S    -0.422883    -1.442069     3.040296
 S    -0.422751    -1.442116    -0.848937
 H    -2.257617     0.324532     1.095465
 H     1.863876     0.822539    -1.347602
 H     1.067172     3.640205     2.607903
 H     3.146613     1.961683     1.095608
 H     1.067387     3.640332    -0.417099
 H    -1.124806     1.699344     3.538207
 H    -1.589404     3.350153     1.095503
 H     1.864061     0.823198     3.538382
 H     2.075483    -0.945782     1.095642
 H    -1.124487     1.698636    -1.347867

   28
9,12-NH2-ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -443.007131
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.624641
 B     1.514844     0.000000     0.827464
 B     1.220045     0.993218    -0.625335
 B    -0.492286     1.481690    -0.631252
 B    -1.270018     0.815875     0.822088
 B     1.214986     0.998406     2.247572
 B     2.002830     1.677744     0.816015
 B     0.778524     2.644200    -0.133300
 B    -0.769289     2.496615     0.794288
 B    -0.480072     1.510860     2.238949
 B     0.788297     2.665360     1.687567
 N     1.146225     3.901280     2.391275
 N     1.077760     3.842015    -0.908276
 H     2.135223    -1.000170     0.822624
 H    -1.087375     1.539097     3.250167
 H    -1.578572     3.357836     0.790231
 H     1.747895     0.657937    -1.626341
 H     3.150771     1.962933     0.811786
 H    -1.106268     1.482502    -1.637563
 H    -2.334800     0.314619     0.823543
 H    -0.274895    -0.925183     2.102554
 H     1.730177     0.693838     3.264547
 H    -0.267078    -0.931060    -0.470038
 H     1.319981     4.655741    -0.362051
 H     1.692533     3.755496    -1.701297
 H     0.434049     4.352372     2.942788
 H     2.028430     3.925935     2.876965

   26
9,12-OH-ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -482.787112
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.627053
 B     1.513659     0.000000     0.811895
 B     1.216419     1.001549    -0.616768
 B    -0.494420     1.493485    -0.620976
 B    -1.276743     0.806470     0.806320
 B     1.214029     0.990753     2.257427
 B     1.999202     1.675639     0.823790
 B     0.771762     2.650397    -0.069786
 B    -0.789058     2.487244     0.813461
 B    -0.499013     1.489270     2.251677
 B     0.767124     2.643950     1.737932
 O     1.092885     3.762488     2.510642
 O     1.056251     3.847386    -0.753521
 H    -2.336651     0.295943     0.807414
 H     1.741523     0.697622    -1.628843
 H     3.142297     1.977640     0.822654
 H    -1.112946     1.497954     3.257291
 H    -1.591327     3.353632     0.813852
 H     1.732468     0.669403     3.265665
 H     2.134769    -0.999200     0.810624
 H    -0.264913    -0.928995    -0.475659
 H    -1.092758     1.513093    -1.636201
 H    -0.269592    -0.929766     2.098208
 H     1.225607     4.551229     1.978247
 H     1.870171     3.829170    -1.260038

   26
9,12-SH-ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -1128.696108
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.624619
 B     1.511046     0.000000     0.820534
 B     1.214896     0.990802    -0.626899
 B    -0.499332     1.489371    -0.625488
 B    -1.278210     0.806348     0.821458
 B     1.217208     1.004905     2.244270
 B     1.997947     1.687480     0.805007
 B     0.759961     2.629151    -0.108237
 B    -0.789821     2.493008     0.810115
 B    -0.493341     1.495715     2.246564
 B     0.761288     2.640063     1.690604
 S     1.273745     4.138789     2.688327
 S     1.182072     4.103642    -1.165181
 H     2.137612    -0.995085     0.819786
 H    -1.090758     1.516988     3.261243
 H    -1.599060     3.351387     0.806826
 H     1.734177     0.672382    -1.634657
 H     3.139601     1.982879     0.801609
 H    -1.111296     1.497680    -1.631737
 H    -2.339335     0.299433     0.820417
 H    -0.266810    -0.926447     2.105050
 H     1.735752     0.705280     3.258070
 H    -0.269706    -0.928386    -0.474610
 H     1.546179     4.893194    -0.135310
 H     0.071799     4.740799     2.701992

   25
9-O-,12-OH-ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -482.215023
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.633185
 B     1.509016     0.000000     0.805503
 B     1.215743     0.997699    -0.636919
 B    -0.478104     1.498279    -0.636918
 B    -1.266623     0.820231     0.805500
 B     1.227579     1.001796     2.238774
 B     2.008958     1.663066     0.800509
 B     0.824667     2.790448    -0.162050
 B    -0.782244     2.487902     0.800513
 B    -0.485891     1.508125     2.238772
 B     0.781877     2.645669     1.694932
 O     1.125758     3.809273     2.422131
 O     1.148530     3.886445    -0.763984
 H     2.116304    -1.015203     0.809447
 H    -1.094433     1.517731     3.255217
 H    -1.607523     3.339383     0.825246
 H     1.734592     0.622326    -1.634358
 H     3.164509     1.929166     0.825263
 H    -1.117650     1.465247    -1.634357
 H    -2.328184     0.298191     0.809444
 H    -0.273757    -0.926444     2.106863
 H     1.743601     0.679064     3.255211
 H    -0.275884    -0.933641    -0.461318
 H     1.326485     4.488485     1.764662

   25
9-S-,12-SH-ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -1128.149407
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.637949
 B     1.503835     0.000000     0.806755
 B     1.217523     1.003006    -0.632601
 B    -0.485184     1.500994    -0.632601
 B    -1.266837     0.810332     0.806754
 B     1.225972     1.003375     2.237558
 B     2.001783     1.677724     0.798880
 B     0.794135     2.715253    -0.154682
 B    -0.782284     2.491971     0.798888
 B    -0.492103     1.505858     2.237558
 B     0.769934     2.632642     1.689750
 S     1.219750     4.170691     2.647651
 S     1.223240     4.182432    -1.069983
 H     2.122131    -1.006506     0.809873
 H    -1.098226     1.519372     3.252815
 H    -1.606455     3.338382     0.817059
 H     1.731663     0.645931    -1.634764
 H     3.152150     1.946656     0.817038
 H    -1.110706     1.477233    -1.634763
 H    -2.330046     0.295618     0.809898
 H    -0.270631    -0.925307     2.116455
 H     1.743856     0.688154     3.252815
 H    -0.272107    -0.930352    -0.470388
 H     1.420641     4.858234     1.484722

   24
9,12-O--ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -481.490207
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.614744
 B     1.517086     0.000000     0.807362
 B     1.235591     0.997897    -0.623603
 B    -0.436569     1.527065    -0.623599
 B    -1.240919     0.872919     0.807384
 B     1.235590     0.997921     2.238339
 B     2.047465     1.666230     0.807364
 B     0.891745     2.817751    -0.180683
 B    -0.715997     2.540889     0.807354
 B    -0.436540     1.527127     2.238344
 B     0.891769     2.817854     1.795358
 O     1.201469     3.796178     2.592696
 O     1.201430     3.796021    -0.978111
 H     2.111204    -1.033694     0.807393
 H    -1.068073     1.512724     3.249894
 H    -1.583994     3.361183     0.807253
 H     1.743911     0.622955    -1.635182
 H     3.229329     1.837932     0.807287
 H    -1.068050     1.512799    -1.635178
 H    -2.321530     0.369154     0.807398
 H    -0.293366    -0.926771     2.081370
 H     1.743952     0.622897     3.249871
 H    -0.293386    -0.926781    -0.466595

   24
9,12-S--ortho-carborane, E(B3LYP/aug-cc-pVTZ)= -1127.463462
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.629994
 B     1.503831     0.000000     0.815053
 B     1.231998     1.000646    -0.618589
 B    -0.455211     1.520480    -0.618680
 B    -1.243100     0.846301     0.814954
 B     1.231977     1.000701     2.248686
 B     2.021398     1.682946     0.815044
 B     0.837532     2.718432    -0.154058
 B    -0.723829     2.528727     0.814987
 B    -0.455287     1.520443     2.248605
 B     0.837472     2.718399     1.784071
 S     1.249835     4.057123     2.925703
 S     1.249963     4.057145    -1.295663
 H     2.115268    -1.018074     0.815050
 H    -1.082752     1.506475     3.254748
 H    -1.568887     3.360543     0.815006
 H     1.742843     0.635997    -1.624719
 H     3.188048     1.895007     0.815051
 H    -1.082650     1.506469    -1.624840
 H    -2.321450     0.348814     0.814993
 H    -0.284502    -0.923298     2.107656
 H     1.742708     0.635972     3.254846
 H    -0.284403    -0.923320    -0.477680

   28
9,10-NH2-meta-carborane, E(B3LYP/aug-cc-pVTZ)= -443.0314439
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.691008
 B     1.509798     0.000000     0.745895
 B     1.224119     0.925011    -0.734158
 B    -0.466977     1.487258    -0.691930
 B    -1.219046     0.895572     0.800858
 C     1.248711     1.110431     1.988106
 B     2.078294     1.658142     0.615582
 B     0.858703     2.627921    -0.299790
 B    -0.704271     2.611897     0.680212
 B    -0.376793     1.663283     2.144550
 B     0.914852     2.692739     1.475599
 N    -1.645174     3.725890     0.593708
 N     1.153682     3.786754    -1.145321
 H    -0.200730    -0.950850     2.352831
 H     1.309846     3.604054     2.115070
 H    -2.329275     0.501345     0.806207
 H    -1.090006     1.489159    -1.694266
 H    -0.302606    -0.909357    -0.493240
 H    -0.811950     1.862722     3.222871
 H     3.235350     1.880179     0.670204
 H     1.712037     0.556917    -1.743096
 H     2.198407    -0.948396     0.839270
 H     1.810875     0.974506     2.897690
 H     1.236768     3.638231    -2.137938
 H     1.858751     4.432878    -0.829561
 H    -1.400852     4.432735    -0.085432
 H    -1.929809     4.162977     1.455737

   26
9,10-OH-meta-carborane, E(B3LYP/aug-cc-pVTZ)= -482.8104761
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.690358
 B     1.517335     0.000000     0.752552
 B     1.259174     0.907711    -0.733013
 B    -0.425269     1.471741    -0.715435
 B    -1.202748     0.915619     0.786726
 C     1.236328     1.101799     2.004977
 B     2.095564     1.658033     0.629807
 B     0.907887     2.608526    -0.311585
 B    -0.646151     2.612919     0.644691
 B    -0.363436     1.663077     2.145600
 B     0.929813     2.689449     1.485996
 O    -1.462880     3.758210     0.598654
 O     1.273637     3.676415    -1.138546
 H     2.195097    -0.954406     0.857892
 H    -1.049173     1.486910    -1.717592
 H     3.253196     1.862279     0.704386
 H     1.319655     3.605931     2.117210
 H     1.798792     0.962221     2.913831
 H     1.755995     0.520001    -1.728200
 H    -2.323857     0.549059     0.782200
 H    -0.827646     1.883252     3.205728
 H    -0.218744    -0.950816     2.345674
 H    -0.302234    -0.912259    -0.488166
 H    -2.281452     3.638531     0.113862
 H     0.703175     4.441705    -1.027790

   26
9,10-SH-meta-carborane, E(B3LYP/aug-cc-pVTZ)= -1128.7206425
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.692762
 B     1.512167     0.000000     0.744603
 B     1.230661     0.913602    -0.734819
 B    -0.454015     1.486240    -0.701790
 B    -1.214727     0.912365     0.799929
 C     1.249572     1.101144     1.993922
 B     2.077227     1.667404     0.619207
 B     0.858920     2.605994    -0.287606
 B    -0.674712     2.599846     0.680661
 B    -0.363667     1.656469     2.158937
 B     0.911917     2.695424     1.491428
 S    -1.897986     4.005458     0.655301
 S     1.388650     4.070240    -1.321268
 H     2.203171    -0.946160     0.835142
 H    -1.082043     1.494739    -1.698562
 H     3.231690     1.891229     0.672965
 H     1.308507     3.605352     2.125156
 H     1.819118     0.964276     2.898924
 H     1.720320     0.550373    -1.741896
 H    -2.327938     0.528755     0.801592
 H    -0.808430     1.863366     3.228984
 H    -0.210855    -0.951877     2.348915
 H    -0.309608    -0.908571    -0.490779
 H    -1.099040     4.851437    -0.025537
 H     0.623707     3.795973    -2.392224

   25
9-O--10-OH-meta-carborane, E(B3LYP/aug-cc-pVTZ)= -482.2410195
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.691304
 B     1.510415     0.000000     0.734724
 B     1.239982    -0.918297    -0.747563
 B    -0.429528    -1.478534    -0.707458
 B    -1.205152    -0.931190     0.800390
 C     1.259946    -1.088090     1.989599
 B     2.097850    -1.659063     0.607113
 B     0.909494    -2.743184    -0.383600
 B    -0.643910    -2.612561     0.670611
 B    -0.352569    -1.667574     2.147324
 B     0.957708    -2.676570     1.483629
 O     1.117802    -3.804381    -1.096063
 O    -1.484480    -3.744474     0.583249
 H     2.182339     0.965720     0.837676
 H     1.348218    -3.570106     2.156490
 H     1.725868    -0.486226    -1.737575
 H    -1.088361    -1.466043    -1.692045
 H    -0.311746     0.913077    -0.481277
 H     3.268108    -1.817607     0.697993
 H    -0.789681    -1.866111     3.229306
 H    -2.323186    -0.542406     0.807760
 H    -0.208430     0.958504     2.347450
 H     1.825565    -0.932955     2.894320
 H    -1.041581    -4.350774    -0.029613

   25
9-S--10-SH-meta-carborane, E(B3LYP/aug-cc-pVTZ)= -1128.1775459
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.688581
 B     1.512007     0.000000     0.729013
 B     1.234185     0.922269    -0.750472
 B    -0.429020     1.497483    -0.709793
 B    -1.199673     0.930796     0.793260
 C     1.261157     1.082337     1.987295
 B     2.095715     1.661670     0.607209
 B     0.921788     2.678065    -0.354888
 B    -0.633880     2.605263     0.671897
 B    -0.340960     1.667717     2.146333
 B     0.956463     2.686574     1.473466
 S    -1.761076     4.083850     0.581917
 S     1.320708     4.087216    -1.375324
 H     2.192377    -0.959609     0.819902
 H    -1.078992     1.485182    -1.694985
 H     3.260998     1.835122     0.687586
 H     1.355284     3.574345     2.141313
 H     1.830568     0.933987     2.890624
 H     1.716589     0.509754    -1.746238
 H    -2.318993     0.552021     0.798481
 H    -0.779599     1.873143     3.224190
 H    -0.216076    -0.955052     2.345974
 H    -0.314764    -0.907203    -0.490046
 H    -0.901016     4.695020    -0.296443

   24
9,10-O--meta-carborane, E(B3LYP/aug-cc-pVTZ)= -481.5165725
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.680025
 B     1.510815     0.000000     0.734786
 B     1.227790     0.926988    -0.743012
 B    -0.444880     1.524575    -0.711114
 B    -1.205168     0.927006     0.779151
 C     1.240621     1.091601     1.982927
 B     2.072957     1.670685     0.607934
 B     0.929474     2.679207    -0.376412
 B    -0.745026     2.679213     0.671202
 B    -0.359963     1.670683     2.130101
 B     0.906590     2.713762     1.449071
 O     1.565267     3.961704    -1.480227
 O    -2.015743     3.961715     0.760160
 H     2.207170    -0.954175     0.824387
 H    -1.072385     1.462400    -1.714115
 H     3.240208     1.851258     0.700965
 H     1.334938     3.580628     2.133687
 H     1.808642     0.960167     2.890813
 H     1.713649     0.508014    -1.739072
 H    -2.313411     0.508043     0.780428
 H    -0.786817     1.851268     3.220476
 H    -0.223993    -0.954174     2.345434
 H    -0.311412    -0.905236    -0.497743

   24
9,10-S--meta-carborane, E(B3LYP/aug-cc-pVTZ)= -1127.4930208
 C     0.000000     0.000000     0.000000
 B     0.000000     0.000000     1.680025
 B     1.510818     0.000000     0.734787
 B     1.227790     0.926988    -0.743012
 B    -0.444898     1.524593    -0.711093
 B    -1.205169     0.926999     0.779157
 C     1.240621     1.091601     1.982927
 B     2.072996     1.670670     0.607909
 B     0.929479     2.679211    -0.376404
 B    -0.745003     2.679212     0.671225
 B    -0.359961     1.670675     2.130098
 B     0.906606     2.713760     1.449061
 S    -2.015707     3.961724     0.760211
 S     1.565284     3.961717    -1.480201
 H     2.207176    -0.954174     0.824382
 H    -1.072415     1.462428    -1.714087
 H     3.240247     1.851241     0.700940
 H     1.334947     3.580627     2.133681
 H     1.808642     0.960167     2.890812
 H     1.713649     0.508014    -1.739072
 H    -2.313411     0.508034     0.780435
 H    -0.786815     1.851260     3.220474
 H    -0.223993    -0.954174     2.345434
 H    -0.311414    -0.905234    -0.497746
