150
Compound 1: Eind2Ge2Br2_Ci B3PW91-D3/6-311G(3df) for Ge,Br 6-311G(d) for C, H
Br        -0.48058        2.84038       -0.52142
Ge        -0.92824        0.51835       -0.54849
C         -2.82123        0.26202       -0.02829
C         -3.36344        0.28470        1.27321
C         -2.66618        0.40380        2.62971
C         -3.84865        0.52740        3.62541
H         -3.65343       -0.04687        4.53342
H         -3.96124        1.56424        3.94511
C         -5.13836        0.05850        2.91831
C         -4.73185        0.07161        1.46280
C         -5.58517       -0.14599        0.39289
H         -6.64912       -0.29675        0.55886
C         -5.05977       -0.18093       -0.88768
C         -5.84580       -0.37004       -2.16392
C         -4.72580       -0.59359       -3.19985
H         -4.95151       -0.11288       -4.15318
H         -4.63516       -1.65988       -3.41768
C         -3.38734       -0.07896       -2.60769
C         -3.69317        0.00181       -1.10841
C         -1.90429       -0.91853        2.86976
H         -2.62646       -1.74022        2.84216
H         -1.24280       -1.09765        2.02044
C         -1.08530       -1.00389        4.14789
H         -0.62235       -1.99059        4.23270
H         -1.69241       -0.84788        5.04484
H         -0.27973       -0.26739        4.16487
C         -1.72345        1.60992        2.74966
H         -1.33593        1.64100        3.77393
H         -0.84538        1.44731        2.11664
C         -2.34785        2.95535        2.40942
H         -2.84470        2.93407        1.43732
H         -1.58276        3.73371        2.36805
H         -3.08550        3.26509        3.15379
C         -5.52214       -1.38956        3.30079
H         -6.32172       -1.71838        2.62546
H         -4.67056       -2.04289        3.08620
C         -5.96872       -1.59449        4.74261
H         -6.90703       -1.07838        4.96073
H         -5.22200       -1.23719        5.45776
H         -6.12890       -2.65698        4.94608
C         -6.33224        0.99252        3.19257
H         -7.24354        0.51470        2.80930
H         -6.47137        1.06670        4.27684
C         -6.21550        2.39045        2.60044
H         -6.10503        2.35735        1.51397
H         -5.35353        2.93260        2.99546
H         -7.10567        2.98262        2.83067
C         -6.82104       -1.55812       -2.08239
H         -7.66298       -1.27185       -1.43838
H         -7.25324       -1.72134       -3.07572
C         -6.22588       -2.86457       -1.57387
H         -5.77720       -2.74635       -0.58478
H         -5.44906       -3.24783       -2.24030
H         -6.99703       -3.63672       -1.50337
C         -6.63608        0.93065       -2.43686
H         -7.26626        1.13331       -1.56220
H         -5.92526        1.76164       -2.48483
C         -7.50225        0.92709       -3.68997
H         -8.31839        0.20384       -3.62136
H         -6.92444        0.68921       -4.58811
H         -7.95275        1.91109       -3.84674
C         -2.25242       -1.05521       -2.97698
H         -2.31882       -1.24910       -4.05385
H         -1.27960       -0.56215       -2.84026
C         -2.24560       -2.37080       -2.21604
H         -3.19386       -2.90440       -2.31512
H         -2.07398       -2.22273       -1.14769
H         -1.45284       -3.02671       -2.58370
C         -3.04409        1.33625       -3.12344
H         -3.84727        2.02113       -2.83391
H         -2.15863        1.69837       -2.58602
C         -2.77819        1.45826       -4.61724
H         -3.63685        1.14488       -5.21749
H         -1.91856        0.86330       -4.93216
H         -2.56366        2.49806       -4.87803
Br         0.48058       -2.84038        0.52142
Ge         0.92824       -0.51835        0.54849
C          2.82123       -0.26202        0.02829
C          3.36344       -0.28470       -1.27321
C          2.66618       -0.40380       -2.62971
C          3.84865       -0.52740       -3.62541
H          3.65343        0.04687       -4.53342
H          3.96124       -1.56424       -3.94511
C          5.13836       -0.05850       -2.91831
C          4.73185       -0.07161       -1.46280
C          5.58517        0.14599       -0.39289
H          6.64912        0.29675       -0.55886
C          5.05977        0.18093        0.88768
C          5.84580        0.37004        2.16392
C          4.72580        0.59359        3.19985
H          4.95151        0.11288        4.15318
H          4.63516        1.65988        3.41768
C          3.38734        0.07896        2.60769
C          3.69317       -0.00181        1.10841
C          1.90429        0.91853       -2.86976
H          2.62646        1.74022       -2.84216
H          1.24280        1.09765       -2.02044
C          1.08530        1.00389       -4.14789
H          0.62235        1.99059       -4.23270
H          1.69241        0.84788       -5.04484
H          0.27973        0.26739       -4.16487
C          1.72345       -1.60992       -2.74966
H          1.33593       -1.64100       -3.77393
H          0.84538       -1.44731       -2.11664
C          2.34785       -2.95535       -2.40942
H          2.84470       -2.93407       -1.43732
H          1.58276       -3.73371       -2.36805
H          3.08550       -3.26509       -3.15379
C          5.52214        1.38956       -3.30079
H          6.32172        1.71838       -2.62546
H          4.67056        2.04289       -3.08620
C          5.96872        1.59449       -4.74261
H          6.90703        1.07838       -4.96073
H          5.22200        1.23719       -5.45776
H          6.12890        2.65698       -4.94608
C          6.33224       -0.99252       -3.19257
H          7.24354       -0.51470       -2.80930
H          6.47137       -1.06670       -4.27684
C          6.21550       -2.39045       -2.60044
H          6.10503       -2.35735       -1.51397
H          5.35353       -2.93260       -2.99546
H          7.10567       -2.98262       -2.83067
C          6.82104        1.55812        2.08239
H          7.66298        1.27185        1.43838
H          7.25324        1.72134        3.07572
C          6.22588        2.86457        1.57387
H          5.77720        2.74635        0.58478
H          5.44906        3.24783        2.24030
H          6.99703        3.63672        1.50337
C          6.63608       -0.93065        2.43686
H          7.26626       -1.13331        1.56220
H          5.92526       -1.76164        2.48483
C          7.50225       -0.92709        3.68997
H          8.31839       -0.20384        3.62136
H          6.92444       -0.68921        4.58811
H          7.95275       -1.91109        3.84674
C          2.25242        1.05521        2.97698
H          2.31882        1.24910        4.05385
H          1.27960        0.56215        2.84026
C          2.24560        2.37080        2.21604
H          3.19386        2.90440        2.31512
H          2.07398        2.22273        1.14769
H          1.45284        3.02671        2.58370
C          3.04409       -1.33625        3.12344
H          3.84727       -2.02113        2.83391
H          2.15863       -1.69837        2.58602
C          2.77819       -1.45826        4.61724
H          3.63685       -1.14488        5.21749
H          1.91856       -0.86330        4.93216
H          2.56366       -2.49806        4.87803
150
Compound 2: Eind2Ge2Cl2_Ci B3PW91-D3/6-311G(3df) for Ge,Cl 6-311G(d) for C, H
Cl        -0.53898        2.68339       -0.45838
Ge        -0.92990        0.51500       -0.55104
C         -2.81963        0.24737       -0.03207
C         -3.36103        0.27074        1.26885
C         -2.65860        0.37942        2.62219
C         -3.83718        0.51188        3.62142
H         -3.64520       -0.06652        4.52761
H         -3.93821        1.54929        3.94339
C         -5.13392        0.05741        2.91642
C         -4.73018        0.06561        1.45991
C         -5.58520       -0.14741        0.38987
H         -6.65024       -0.29072        0.55569
C         -5.05940       -0.18834       -0.89068
C         -5.84308       -0.37378       -2.16902
C         -4.72124       -0.60907       -3.20073
H         -4.94145       -0.13317       -4.15773
H         -4.63562       -1.67726       -3.41154
C         -3.38091       -0.10095       -2.60702
C         -3.69175       -0.01304       -1.11017
C         -1.91037       -0.95340        2.85525
H         -2.64584       -1.76361        2.84464
H         -1.26479       -1.14815        1.99621
C         -1.07441       -1.04141        4.12232
H         -0.63031       -2.03612        4.21397
H         -1.66552       -0.86133        5.02551
H         -0.25420       -0.32116        4.11826
C         -1.70367        1.57628        2.74384
H         -1.32038        1.60468        3.76980
H         -0.82468        1.40423        2.11525
C         -2.31153        2.92817        2.39826
H         -2.80745        2.90956        1.42585
H         -1.53620        3.69632        2.35426
H         -3.04577        3.25025        3.14078
C         -5.53460       -1.38542        3.30095
H         -6.33976       -1.70496        2.62783
H         -4.69164       -2.04937        3.08479
C         -5.98024       -1.58380        4.74400
H         -6.91106       -1.05515        4.96420
H         -5.22707       -1.23609        5.45713
H         -6.15402       -2.64397        4.94841
C         -6.31604        1.00602        3.19187
H         -7.23330        0.53925        2.80918
H         -6.45341        1.08199        4.27625
C         -6.18263        2.40236        2.59945
H         -6.07156        2.36756        1.51310
H         -5.31475        2.93451        2.99509
H         -7.06605        3.00487        2.82880
C         -6.82885       -1.55304       -2.08883
H         -7.66988       -1.25843       -1.44742
H         -7.25987       -1.71384       -3.08308
C         -6.24642       -2.86392       -1.57690
H         -5.80038       -2.74832       -0.58631
H         -5.47046       -3.25423       -2.24025
H         -7.02417       -3.62957       -1.50841
C         -6.62053        0.93339       -2.44769
H         -7.25080        1.14456       -1.57509
H         -5.90180        1.75756       -2.49646
C         -7.48382        0.93412       -3.70283
H         -8.30750        0.21955       -3.63338
H         -6.90650        0.68679       -4.59873
H         -7.92380        1.92210       -3.86438
C         -2.25164       -1.08816       -2.96763
H         -2.32549       -1.29860       -4.04088
H         -1.27615       -0.59775       -2.84395
C         -2.24514       -2.39303       -2.18745
H         -3.20091       -2.91741       -2.26157
H         -2.05230       -2.23247       -1.12436
H         -1.46627       -3.06246       -2.56056
C         -3.02241        1.30998       -3.12520
H         -3.81336        2.00639       -2.82968
H         -2.12717        1.65935       -2.59331
C         -2.76512        1.42886       -4.62074
H         -3.63926        1.14596       -5.21358
H         -1.92868        0.80672       -4.94553
H         -2.51921        2.46193       -4.88043
Cl         0.53898       -2.68339        0.45838
Ge         0.92990       -0.51500        0.55104
C          2.81963       -0.24737        0.03207
C          3.36103       -0.27074       -1.26885
C          2.65860       -0.37942       -2.62219
C          3.83718       -0.51188       -3.62142
H          3.64520        0.06652       -4.52761
H          3.93821       -1.54929       -3.94339
C          5.13392       -0.05741       -2.91642
C          4.73018       -0.06561       -1.45991
C          5.58520        0.14741       -0.38987
H          6.65024        0.29072       -0.55569
C          5.05940        0.18834        0.89068
C          5.84308        0.37378        2.16902
C          4.72124        0.60907        3.20073
H          4.94145        0.13317        4.15773
H          4.63562        1.67726        3.41154
C          3.38091        0.10095        2.60702
C          3.69175        0.01304        1.11017
C          1.91037        0.95340       -2.85525
H          2.64584        1.76361       -2.84464
H          1.26479        1.14815       -1.99621
C          1.07441        1.04141       -4.12232
H          0.63031        2.03612       -4.21397
H          1.66552        0.86133       -5.02551
H          0.25420        0.32116       -4.11826
C          1.70367       -1.57628       -2.74384
H          1.32038       -1.60468       -3.76980
H          0.82468       -1.40423       -2.11525
C          2.31153       -2.92817       -2.39826
H          2.80745       -2.90956       -1.42585
H          1.53620       -3.69632       -2.35426
H          3.04577       -3.25025       -3.14078
C          5.53460        1.38542       -3.30095
H          6.33976        1.70496       -2.62783
H          4.69164        2.04937       -3.08479
C          5.98024        1.58380       -4.74400
H          6.91106        1.05515       -4.96420
H          5.22707        1.23609       -5.45713
H          6.15402        2.64397       -4.94841
C          6.31604       -1.00602       -3.19187
H          7.23330       -0.53925       -2.80918
H          6.45341       -1.08199       -4.27625
C          6.18263       -2.40236       -2.59945
H          6.07156       -2.36756       -1.51310
H          5.31475       -2.93451       -2.99509
H          7.06605       -3.00487       -2.82880
C          6.82885        1.55304        2.08883
H          7.66988        1.25843        1.44742
H          7.25987        1.71384        3.08308
C          6.24642        2.86392        1.57690
H          5.80038        2.74832        0.58631
H          5.47046        3.25423        2.24025
H          7.02417        3.62957        1.50841
C          6.62053       -0.93339        2.44769
H          7.25080       -1.14456        1.57509
H          5.90180       -1.75756        2.49646
C          7.48382       -0.93412        3.70283
H          8.30750       -0.21955        3.63338
H          6.90650       -0.68679        4.59873
H          7.92380       -1.92210        3.86438
C          2.25164        1.08816        2.96763
H          2.32549        1.29860        4.04088
H          1.27615        0.59775        2.84395
C          2.24514        2.39303        2.18745
H          3.20091        2.91741        2.26157
H          2.05230        2.23247        1.12436
H          1.46627        3.06246        2.56056
C          3.02241       -1.30998        3.12520
H          3.81336       -2.00639        2.82968
H          2.12717       -1.65935        2.59331
C          2.76512       -1.42886        4.62074
H          3.63926       -1.14596        5.21358
H          1.92868       -0.80672        4.94553
H          2.51921       -2.46193        4.88043
75
Compound 4: EindGeBr B3PW91-D3/6-311G(3df) for Ge,Br 6-311G(d) for C, H
Br        -1.07353       -3.50877       -1.00988
Ge        -0.33908       -2.34215        0.94827
C         -0.06220       -0.48693        0.25067
C          1.24821       -0.01763        0.05282
C          2.54109       -0.80267        0.20476
C          3.59660        0.15780       -0.39798
H          4.52851        0.13491        0.17033
H          3.85351       -0.16268       -1.40908
C          2.98936        1.58476       -0.44146
C          1.51167        1.31611       -0.25416
C          0.48188        2.24659       -0.30992
H          0.69004        3.29434       -0.51457
C         -0.81651        1.81467       -0.07167
C         -2.06065        2.67496       -0.01473
C         -3.13006        1.67981        0.51079
H         -4.08567        1.80577       -0.00247
H         -3.32572        1.87771        1.56646
C         -2.58205        0.24262        0.32496
C         -1.08861        0.46921        0.17438
C          2.78761       -1.02853        1.71529
H          2.81078       -0.05150        2.20725
H          1.91210       -1.54132        2.13925
C          4.03494       -1.82198        2.08001
H          4.17839       -1.83079        3.16382
H          4.93872       -1.39393        1.63648
H          3.96811       -2.86308        1.75489
C          2.49243       -2.15336       -0.52048
H          3.45559       -2.66255       -0.40898
H          1.78718       -2.81678        0.02337
C          2.09950       -2.10759       -1.98640
H          1.18621       -1.52998       -2.13872
H          1.92268       -3.11452       -2.37033
H          2.88804       -1.65879       -2.59577
C          3.48885        2.46177        0.72821
H          2.87541        3.37055        0.75643
H          3.28065        1.93858        1.66727
C          4.96046        2.85315        0.67952
H          5.18344        3.50501       -0.16864
H          5.61545        1.97998        0.60476
H          5.24396        3.39353        1.58699
C          3.27612        2.29506       -1.77770
H          2.97972        3.34793       -1.68287
H          4.35983        2.30501       -1.93999
C          2.58681        1.69048       -2.99335
H          1.49977        1.70968       -2.88734
H          2.87600        0.64892       -3.15315
H          2.84728        2.24333       -3.90019
C         -1.87165        3.87162        0.93854
H         -1.22139        4.60712        0.44697
H         -2.83881        4.37002        1.06822
C         -1.29200        3.52952        2.30474
H         -0.31515        3.04862        2.21520
H         -1.93783        2.84959        2.86619
H         -1.17003        4.43255        2.90938
C         -2.38285        3.19363       -1.43326
H         -1.50093        3.73015       -1.80440
H         -2.50358        2.33368       -2.09915
C         -3.60362        4.09813       -1.54556
H         -3.46521        5.04401       -1.01597
H         -4.50323        3.62346       -1.14275
H         -3.80661        4.33978       -2.59258
C         -2.90892       -0.67820        1.50744
H         -3.99471       -0.78074        1.60227
H         -2.58677       -1.70937        1.24737
C         -2.31893       -0.28033        2.85291
H         -2.77449        0.63695        3.23249
H         -1.24139       -0.10347        2.79466
H         -2.49299       -1.06079        3.59792
C         -3.11404       -0.37364       -0.99053
H         -2.92477        0.34344       -1.79467
H         -2.51212       -1.25128       -1.23468
C         -4.58615       -0.76415       -0.98862
H         -5.23577        0.05525       -0.66456
H         -4.78056       -1.61986       -0.33694
H         -4.90330       -1.05184       -1.99453
76
Compound 5 anion: EindGeBr2 B3PW91-D3/6-311G(3df) for Ge,Br 6-311G(d) for C, H
Br         2.17620       -1.42312        2.17408
Ge         1.49886       -1.80622       -0.19842
C          0.06755       -0.24882       -0.20370
C         -1.26275       -0.74060       -0.08225
C         -1.77681       -2.19348       -0.11463
C         -3.31506       -2.04661        0.07229
H         -3.85685       -2.68414       -0.63161
H         -3.60197       -2.39219        1.06777
C         -3.69381       -0.56539       -0.09778
C         -2.35731        0.12374        0.04162
C         -2.18095        1.48888        0.18138
H         -3.02982        2.15048        0.34156
C         -0.89683        1.99193        0.07643
C         -0.49906        3.43432        0.28522
C          0.87608        3.48239       -0.40202
H          1.58129        4.11627        0.14160
H          0.77835        3.92614       -1.39644
C          1.41572        2.02767       -0.52356
C          0.19678        1.15955       -0.19300
C         -1.47071       -2.82651       -1.49090
H         -1.97860       -2.23065       -2.25788
H         -0.39957       -2.72636       -1.69256
C         -1.85180       -4.29371       -1.64102
H         -1.71077       -4.62267       -2.67543
H         -2.89785       -4.48215       -1.37675
H         -1.23041       -4.93376       -1.00973
C         -1.22521       -3.06562        1.03320
H         -1.79188       -4.00620        1.04486
H         -0.18902       -3.34565        0.81532
C         -1.28657       -2.42230        2.41053
H         -0.77059       -1.46158        2.42259
H         -0.79478       -3.05918        3.15038
H         -2.31507       -2.25737        2.74242
C         -4.20449       -0.27280       -1.53020
H         -4.25548        0.81608       -1.65406
H         -3.43964       -0.61154       -2.23623
C         -5.54985       -0.88668       -1.89915
H         -6.37020       -0.45969       -1.31544
H         -5.56137       -1.96938       -1.74015
H         -5.77719       -0.71156       -2.95550
C         -4.74204       -0.07953        0.91704
H         -5.04948        0.93567        0.63080
H         -5.64218       -0.69830        0.81905
C         -4.29533       -0.07021        2.37251
H         -3.36209        0.48311        2.49816
H         -4.12588       -1.07986        2.75289
H         -5.05651        0.39289        3.00885
C         -1.50686        4.44535       -0.28362
H         -2.41128        4.41752        0.33983
H         -1.09806        5.45534       -0.16122
C         -1.90104        4.24343       -1.74096
H         -2.26542        3.22912       -1.91956
H         -1.05816        4.41000       -2.41613
H         -2.69077        4.94487       -2.02991
C         -0.37793        3.64282        1.81492
H         -1.34497        3.38646        2.26611
H          0.32996        2.90269        2.19930
C          0.04068        5.03594        2.26992
H         -0.71583        5.79140        2.03848
H          0.97765        5.35153        1.80148
H          0.19823        5.05459        3.35286
C          1.87556        1.78363       -1.97629
H          2.54854        2.60430       -2.25622
H          2.47310        0.87398       -2.01514
C          0.75238        1.67628       -2.99892
H          0.09773        2.55282       -3.00131
H          0.12324        0.80605       -2.79853
H          1.16436        1.56746       -4.00762
C          2.56681        1.79930        0.47002
H          2.22469        2.10391        1.46555
H          2.77108        0.73348        0.54894
C          3.86952        2.50971        0.12939
H          3.73689        3.58695       -0.02953
H          4.32231        2.08726       -0.77053
H          4.59148        2.38272        0.94188
Br         3.68977       -1.15767       -1.29044
150
Compound 1 (cpcm=toluene): Eind2Ge2Br2_Ci B3PW91-D3/6-311G(3df) for Ge,Br 6-311G(d) for C, H
Br        -0.48012        2.84167       -0.52586
Ge        -0.93080        0.51312       -0.55301
C         -2.82327        0.26361       -0.03005
C         -3.36504        0.28871        1.27220
C         -2.66853        0.41035        2.62914
C         -3.85176        0.53554        3.62376
H         -3.65689       -0.03589        4.53337
H         -3.96544        1.57310        3.94047
C         -5.14047        0.06373        2.91698
C         -4.73396        0.07625        1.46143
C         -5.58765       -0.14239        0.39141
H         -6.65147       -0.29235        0.55756
C         -5.06220       -0.17920       -0.88951
C         -5.84793       -0.36817       -2.16600
C         -4.72795       -0.59479       -3.20136
H         -4.95287       -0.11571       -4.15543
H         -4.63815       -1.66150       -3.41718
C         -3.38932       -0.08011       -2.60975
C         -3.69517        0.00246       -1.11057
C         -1.90539       -0.91071        2.87301
H         -2.62646       -1.73335        2.84302
H         -1.23892       -1.08715        2.02669
C         -1.09257       -0.99453        4.15541
H         -0.62902       -1.98079        4.24321
H         -1.70543       -0.83928        5.04833
H         -0.28779       -0.25739        4.17685
C         -1.72509        1.61602        2.74735
H         -1.33705        1.64812        3.77111
H         -0.84725        1.45213        2.11412
C         -2.34846        2.96185        2.40696
H         -2.84195        2.94142        1.43293
H         -1.58269        3.73999        2.37011
H         -3.08879        3.26999        3.14908
C         -5.52157       -1.38517        3.29976
H         -6.32210       -1.71433        2.62585
H         -4.66909       -2.03749        3.08515
C         -5.96547       -1.59061        4.74239
H         -6.90364       -1.07477        4.96168
H         -5.21724       -1.23332        5.45596
H         -6.12472       -2.65349        4.94477
C         -6.33683        0.99461        3.19100
H         -7.24652        0.51471        2.80735
H         -6.47536        1.06848        4.27521
C         -6.22381        2.39327        2.59983
H         -6.11762        2.36104        1.51269
H         -5.36197        2.93659        2.99391
H         -7.11478        2.98315        2.83289
C         -6.82637       -1.55358       -2.08407
H         -7.66789       -1.26469       -1.44114
H         -7.25694       -1.71634       -3.07801
C         -6.23541       -2.86158       -1.57455
H         -5.79416       -2.74577       -0.58161
H         -5.45508       -3.24462       -2.23707
H         -7.00842       -3.63241       -1.51003
C         -6.63551        0.93422       -2.43961
H         -7.26743        1.13658       -1.56618
H         -5.92345        1.76428       -2.48747
C         -7.49932        0.93208       -3.69440
H         -8.31542        0.20864       -3.62755
H         -6.91929        0.69551       -4.59138
H         -7.94903        1.91672       -3.84979
C         -2.25404       -1.05609       -2.97816
H         -2.31956       -1.25050       -4.05461
H         -1.28095       -0.56276       -2.84218
C         -2.24705       -2.37178       -2.21751
H         -3.19583       -2.90445       -2.31628
H         -2.07305       -2.22333       -1.14930
H         -1.45542       -3.02784       -2.58749
C         -3.04471        1.33437       -3.12674
H         -3.84676        2.02077       -2.83777
H         -2.15702        1.69388       -2.59064
C         -2.77991        1.45491       -4.62085
H         -3.64141        1.14541       -5.21874
H         -1.92377        0.85519       -4.93628
H         -2.56091        2.49387       -4.88142
Br         0.48012       -2.84167        0.52586
Ge         0.93080       -0.51312        0.55301
C          2.82327       -0.26361        0.03005
C          3.36504       -0.28871       -1.27220
C          2.66853       -0.41035       -2.62914
C          3.85176       -0.53554       -3.62376
H          3.65689        0.03589       -4.53337
H          3.96544       -1.57310       -3.94047
C          5.14047       -0.06373       -2.91698
C          4.73396       -0.07625       -1.46143
C          5.58765        0.14239       -0.39141
H          6.65147        0.29235       -0.55756
C          5.06220        0.17920        0.88951
C          5.84793        0.36817        2.16600
C          4.72795        0.59479        3.20136
H          4.95287        0.11571        4.15543
H          4.63815        1.66150        3.41718
C          3.38932        0.08011        2.60975
C          3.69517       -0.00246        1.11057
C          1.90539        0.91071       -2.87301
H          2.62646        1.73335       -2.84302
H          1.23892        1.08715       -2.02669
C          1.09257        0.99453       -4.15541
H          0.62902        1.98079       -4.24321
H          1.70543        0.83928       -5.04833
H          0.28779        0.25739       -4.17685
C          1.72509       -1.61602       -2.74735
H          1.33705       -1.64812       -3.77111
H          0.84725       -1.45213       -2.11412
C          2.34846       -2.96185       -2.40696
H          2.84195       -2.94142       -1.43293
H          1.58269       -3.73999       -2.37011
H          3.08879       -3.26999       -3.14908
C          5.52157        1.38517       -3.29976
H          6.32210        1.71433       -2.62585
H          4.66909        2.03749       -3.08515
C          5.96547        1.59061       -4.74239
H          6.90364        1.07477       -4.96168
H          5.21724        1.23332       -5.45596
H          6.12472        2.65349       -4.94477
C          6.33683       -0.99461       -3.19100
H          7.24652       -0.51471       -2.80735
H          6.47536       -1.06848       -4.27521
C          6.22381       -2.39327       -2.59983
H          6.11762       -2.36104       -1.51269
H          5.36197       -2.93659       -2.99391
H          7.11478       -2.98315       -2.83289
C          6.82637        1.55358        2.08407
H          7.66789        1.26469        1.44114
H          7.25694        1.71634        3.07801
C          6.23541        2.86158        1.57455
H          5.79416        2.74577        0.58161
H          5.45508        3.24462        2.23707
H          7.00842        3.63241        1.51003
C          6.63551       -0.93422        2.43961
H          7.26743       -1.13658        1.56618
H          5.92345       -1.76428        2.48747
C          7.49932       -0.93208        3.69440
H          8.31542       -0.20864        3.62755
H          6.91929       -0.69551        4.59138
H          7.94903       -1.91672        3.84979
C          2.25404        1.05609        2.97816
H          2.31956        1.25050        4.05461
H          1.28095        0.56276        2.84218
C          2.24705        2.37178        2.21751
H          3.19583        2.90445        2.31628
H          2.07305        2.22333        1.14930
H          1.45542        3.02784        2.58749
C          3.04471       -1.33437        3.12674
H          3.84676       -2.02077        2.83777
H          2.15702       -1.69388        2.59064
C          2.77991       -1.45491        4.62085
H          3.64141       -1.14541        5.21874
H          1.92377       -0.85519        4.93628
H          2.56091       -2.49387        4.88142
150
Compound 1 (cpcm=THF): Eind2Ge2Br2_Ci B3PW91-D3/6-311G(3df) for Ge,Br 6-311G(d) for C, H
Br        -0.48103        2.84267       -0.52716
Ge        -0.93290        0.50939       -0.55586
C         -2.82475        0.26349       -0.03081
C         -3.36598        0.28933        1.27206
C         -2.66960        0.41174        2.62919
C         -3.85306        0.53707        3.62351
H         -3.65808       -0.03315        4.53371
H         -3.96752        1.57479        3.93928
C         -5.14128        0.06376        2.91695
C         -4.73512        0.07680        1.46128
C         -5.58920       -0.14214        0.39124
H         -6.65289       -0.29200        0.55765
C         -5.06404       -0.17932       -0.89006
C         -5.84977       -0.36804       -2.16662
C         -4.72996       -0.59567       -3.20200
H         -4.95474       -0.11717       -4.15623
H         -4.64048       -1.66246       -3.41737
C         -3.39120       -0.08099       -2.61073
C         -3.69683        0.00209       -1.11153
C         -1.90567       -0.90873        2.87422
H         -2.62641       -1.73172        2.84351
H         -1.23724       -1.08355        2.02887
C         -1.09522       -0.99203        4.15828
H         -0.63189       -1.97832        4.24774
H         -1.71041       -0.83662        5.04942
H         -0.29044       -0.25500        4.18146
C         -1.72571        1.61706        2.74700
H         -1.33690        1.64888        3.77031
H         -0.84829        1.45307        2.11307
C         -2.34872        2.96340        2.40822
H         -2.84051        2.94452        1.43313
H         -1.58274        3.74163        2.37483
H         -3.09041        3.26968        3.14960
C         -5.52054       -1.38589        3.29923
H         -6.32142       -1.71520        2.62588
H         -4.66729       -2.03735        3.08456
C         -5.96313       -1.59216        4.74215
H         -6.90146       -1.07686        4.96194
H         -5.21437       -1.23483        5.45513
H         -6.12161       -2.65537        4.94356
C         -6.33914        0.99247        3.19175
H         -7.24805        0.51151        2.80812
H         -6.47678        1.06561        4.27602
C         -6.22878        2.39188        2.60186
H         -6.12692        2.36083        1.51411
H         -5.36630        2.93543        2.99449
H         -7.11971        2.98046        2.83832
C         -6.82960       -1.55227       -2.08464
H         -7.67105       -1.26238       -1.44236
H         -7.25907       -1.71481       -3.07897
C         -6.24054       -2.86098       -1.57473
H         -5.80381       -2.74655       -0.57947
H         -5.45805       -3.24350       -2.23509
H         -7.01431       -3.63134       -1.51387
C         -6.63630        0.93517       -2.44002
H         -7.26898        1.13701       -1.56703
H         -5.92372        1.76491       -2.48797
C         -7.49911        0.93378       -3.69549
H         -8.31507        0.21014       -3.62935
H         -6.91810        0.69803       -4.59201
H         -7.94857        1.91872       -3.84990
C         -2.25558       -1.05646       -2.97908
H         -2.32054       -1.25073       -4.05535
H         -1.28232       -0.56295       -2.84340
C         -2.24824       -2.37260       -2.21929
H         -3.19739       -2.90461       -2.31786
H         -2.07234       -2.22449       -1.15111
H         -1.45753       -3.02857       -2.59149
C         -3.04596        1.33324       -3.12804
H         -3.84752        2.02031       -2.83919
H         -2.15696        1.69109       -2.59249
C         -2.78188        1.45341       -4.62230
H         -3.64485        1.14576       -5.21880
H         -1.92750        0.85150       -4.93829
H         -2.56100        2.49205       -4.88269
Br         0.48103       -2.84267        0.52716
Ge         0.93290       -0.50939        0.55586
C          2.82475       -0.26349        0.03081
C          3.36598       -0.28933       -1.27206
C          2.66960       -0.41174       -2.62919
C          3.85306       -0.53707       -3.62351
H          3.65808        0.03315       -4.53371
H          3.96752       -1.57479       -3.93928
C          5.14128       -0.06376       -2.91695
C          4.73512       -0.07680       -1.46128
C          5.58920        0.14214       -0.39124
H          6.65289        0.29200       -0.55765
C          5.06404        0.17932        0.89006
C          5.84977        0.36804        2.16662
C          4.72996        0.59567        3.20200
H          4.95474        0.11717        4.15623
H          4.64048        1.66246        3.41737
C          3.39120        0.08099        2.61073
C          3.69683       -0.00209        1.11153
C          1.90567        0.90873       -2.87422
H          2.62641        1.73172       -2.84351
H          1.23724        1.08355       -2.02887
C          1.09522        0.99203       -4.15828
H          0.63189        1.97832       -4.24774
H          1.71041        0.83662       -5.04942
H          0.29044        0.25500       -4.18146
C          1.72571       -1.61706       -2.74700
H          1.33690       -1.64888       -3.77031
H          0.84829       -1.45307       -2.11307
C          2.34872       -2.96340       -2.40822
H          2.84051       -2.94452       -1.43313
H          1.58274       -3.74163       -2.37483
H          3.09041       -3.26968       -3.14960
C          5.52054        1.38589       -3.29923
H          6.32142        1.71520       -2.62588
H          4.66729        2.03735       -3.08456
C          5.96313        1.59216       -4.74215
H          6.90146        1.07686       -4.96194
H          5.21437        1.23483       -5.45513
H          6.12161        2.65537       -4.94356
C          6.33914       -0.99247       -3.19175
H          7.24805       -0.51151       -2.80812
H          6.47678       -1.06561       -4.27602
C          6.22878       -2.39188       -2.60186
H          6.12692       -2.36083       -1.51411
H          5.36630       -2.93543       -2.99449
H          7.11971       -2.98046       -2.83832
C          6.82960        1.55227        2.08464
H          7.67105        1.26238        1.44236
H          7.25907        1.71481        3.07897
C          6.24054        2.86098        1.57473
H          5.80381        2.74655        0.57947
H          5.45805        3.24350        2.23509
H          7.01431        3.63134        1.51387
C          6.63630       -0.93517        2.44002
H          7.26898       -1.13701        1.56703
H          5.92372       -1.76491        2.48797
C          7.49911       -0.93378        3.69549
H          8.31507       -0.21014        3.62935
H          6.91810       -0.69803        4.59201
H          7.94857       -1.91872        3.84990
C          2.25558        1.05646        2.97908
H          2.32054        1.25073        4.05535
H          1.28232        0.56295        2.84340
C          2.24824        2.37260        2.21929
H          3.19739        2.90461        2.31786
H          2.07234        2.22449        1.15111
H          1.45753        3.02857        2.59149
C          3.04596       -1.33324        3.12804
H          3.84752       -2.02031        2.83919
H          2.15696       -1.69109        2.59249
C          2.78188       -1.45341        4.62230
H          3.64485       -1.14576        5.21880
H          1.92750       -0.85150        4.93829
H          2.56100       -2.49205        4.88269
75
Compound 4 (cpcm=toluene): EindGeBr B3PW91-D3/6-311G(3df) for Ge,Br 6-311G(d) for C, H
Br        -1.06857       -3.51595       -1.01913
Ge        -0.33816       -2.33633        0.95201
C         -0.06292       -0.48666        0.24706
C          1.24755       -0.01726        0.04796
C          2.54072       -0.79896        0.21095
C          3.59719        0.15942       -0.39338
H          4.52642        0.14128        0.17890
H          3.85903       -0.16630       -1.40145
C          2.98771        1.58528       -0.44739
C          1.50950        1.31585       -0.26404
C          0.47828        2.24541       -0.32286
H          0.68564        3.29261       -0.53029
C         -0.81992        1.81344       -0.08026
C         -2.06496        2.67246       -0.01991
C         -3.12988        1.67831        0.51710
H         -4.08983        1.80304        0.01214
H         -3.31627        1.87816        1.57392
C         -2.58281        0.24087        0.33047
C         -1.09076        0.46829        0.17000
C          2.77917       -1.01314        1.72463
H          2.79600       -0.03285        2.21020
H          1.90323       -1.52673        2.14732
C          4.02763       -1.79846        2.10266
H          4.16369       -1.79691        3.18747
H          4.93158       -1.36922        1.66084
H          3.96699       -2.84233        1.78539
C          2.49620       -2.15543       -0.50286
H          3.45479       -2.66857       -0.37492
H          1.78173       -2.81180        0.03890
C          2.12288       -2.12156       -1.97407
H          1.21500       -1.53992       -2.14398
H          1.94694       -3.13148       -2.35083
H          2.92198       -1.68261       -2.57651
C          3.48065        2.47021        0.71934
H          2.86686        3.37898        0.73777
H          3.26965        1.95258        1.66091
C          4.95233        2.86207        0.67479
H          5.17850        3.50755       -0.17744
H          5.60776        1.98844        0.61038
H          5.22983        3.40964        1.57988
C          3.27930        2.28889       -1.78611
H          2.98240        3.34195       -1.69804
H          4.36352        2.29696       -1.94394
C          2.59550        1.67770       -3.00164
H          1.50762        1.70531       -2.90400
H          2.88045        0.63324       -3.15051
H          2.86560        2.22199       -3.91091
C         -1.87233        3.87453        0.92578
H         -1.22681        4.60862        0.42638
H         -2.84013        4.37049        1.05884
C         -1.28445        3.54145        2.29077
H         -0.30421        3.06752        2.19878
H         -1.92355        2.85990        2.85798
H         -1.16543        4.44815        2.89056
C         -2.39569        3.18416       -1.43918
H         -1.51712        3.72193       -1.81626
H         -2.51913        2.32139       -2.10110
C         -3.61939        4.08517       -1.54876
H         -3.48055        5.03271       -1.02225
H         -4.51574        3.60880       -1.14077
H         -3.82657        4.32281       -2.59595
C         -2.89867       -0.67918        1.51629
H         -3.98290       -0.78873        1.61756
H         -2.57325       -1.71029        1.25555
C         -2.30412       -0.27797        2.85852
H         -2.76041        0.63908        3.23742
H         -1.22668       -0.10046        2.79724
H         -2.47548       -1.05783        3.60465
C         -3.12419       -0.37915       -0.97938
H         -2.93746        0.33314       -1.78836
H         -2.52692       -1.26104       -1.22102
C         -4.59794       -0.76396       -0.96804
H         -5.24112        0.06099       -0.64607
H         -4.79303       -1.61377       -0.30885
H         -4.92082       -1.05595       -1.97105
75
Compound 4 (cpcm=THF): EindGeBr B3PW91-D3/6-311G(3df) for Ge,Br 6-311G(d) for C, H
Br        -1.06901       -3.52049       -1.02530
Ge        -0.33918       -2.33161        0.95528
C         -0.06385       -0.48649        0.24418
C          1.24702       -0.01812        0.04410
C          2.53967       -0.79846        0.21509
C          3.59781        0.15764       -0.38997
H          4.52488        0.14224        0.18550
H          3.86354       -0.17209       -1.39566
C          2.98781        1.58310       -0.45185
C          1.50902        1.31419       -0.27178
C          0.47758        2.24385       -0.33303
H          0.68527        3.29053       -0.54236
C         -0.82081        1.81307       -0.08722
C         -2.06546        2.67254       -0.02330
C         -3.12812        1.67990        0.52134
H         -4.09101        1.80501        0.02239
H         -3.30786        1.88092        1.57899
C         -2.58311        0.24185        0.33352
C         -1.09185        0.46847        0.16629
C          2.77187       -1.00489        1.73090
H          2.78447       -0.02244        2.21213
H          1.89519       -1.51862        2.15239
C          4.02045       -1.78520        2.11854
H          4.15085       -1.77694        3.20400
H          4.92502       -1.35552        1.67861
H          3.96386       -2.83087        1.80651
C          2.49714       -2.15875       -0.49097
H          3.45241       -2.67481       -0.35225
H          1.77624       -2.81008        0.04936
C          2.13672       -2.13265       -1.96545
H          1.23237       -1.54863       -2.14683
H          1.96172       -3.14448       -2.33778
H          2.94256       -1.69980       -2.56309
C          3.47622        2.47324        0.71299
H          2.86268        3.38226        0.72446
H          3.26236        1.95967        1.65616
C          4.94813        2.86462        0.67197
H          5.17735        3.50553       -0.18292
H          5.60352        1.99048        0.61513
H          5.22141        3.41709        1.57541
C          3.28394        2.28162       -1.79218
H          2.98723        3.33499       -1.70924
H          4.36859        2.28794       -1.94631
C          2.60436        1.66596       -3.00784
H          1.51593        1.69942       -2.91647
H          2.88632        0.61954       -3.14909
H          2.88154        2.20419       -3.91861
C         -1.86844        3.87704        0.91843
H         -1.22678        4.61070        0.41376
H         -2.83630        4.37146        1.05595
C         -1.27282        3.54793        2.28105
H         -0.28988        3.08017        2.18509
H         -1.90564        2.86321        2.85148
H         -1.15628        4.45591        2.87940
C         -2.40254        3.18124       -1.44223
H         -1.52570        3.71851       -1.82395
H         -2.53005        2.31729       -2.10200
C         -3.62665        4.08226       -1.54764
H         -3.48492        5.03022       -1.02272
H         -4.52112        3.60627       -1.13518
H         -3.83779        4.31847       -2.59441
C         -2.89234       -0.67793        1.52109
H         -3.97554       -0.79198        1.62639
H         -2.56496       -1.70904        1.25930
C         -2.29485       -0.27526        2.86139
H         -2.75274        0.64064        3.24092
H         -1.21775       -0.09580        2.79797
H         -2.46325       -1.05555        3.60764
C         -3.13131       -0.37962       -0.97280
H         -2.94601        0.32998       -1.78451
H         -2.53742       -1.26442       -1.21331
C         -4.60631       -0.75982       -0.95522
H         -5.24472        0.06877       -0.63374
H         -4.80225       -1.60613       -0.29177
H         -4.93368       -1.05352       -1.95639
76
Compound 5 anion (cpcm=toluene): EindGeBr2 B3PW91-D3/6-311G(3df) for Ge,Br 6-311G(d) for C, H
Br         2.21257       -1.42363        2.17652
Ge         1.48596       -1.78467       -0.20318
C          0.06568       -0.24435       -0.19672
C         -1.26070       -0.74909       -0.07506
C         -1.76682       -2.20428       -0.12015
C         -3.30489       -2.06655        0.07332
H         -3.84525       -2.70173       -0.63274
H         -3.58690       -2.42021        1.06709
C         -3.69238       -0.58640       -0.08577
C         -2.35958        0.10933        0.05432
C         -2.18939        1.47533        0.19669
H         -3.04170        2.13101        0.35906
C         -0.90944        1.98910        0.08676
C         -0.52414        3.43630        0.28440
C          0.84938        3.49178       -0.40579
H          1.54897        4.13436        0.13406
H          0.74648        3.92984       -1.40184
C          1.40079        2.04148       -0.52181
C          0.18983        1.16485       -0.18524
C         -1.46248       -2.82062       -1.50493
H         -1.97495       -2.21769       -2.26282
H         -0.39231       -2.71385       -1.71265
C         -1.84010       -4.28671       -1.67243
H         -1.69860       -4.60201       -2.71057
H         -2.88591       -4.47791       -1.41191
H         -1.21998       -4.93534       -1.04855
C         -1.20813       -3.08813        1.01504
H         -1.77063       -4.03019        1.01655
H         -0.17183       -3.36545        0.79052
C         -1.26917       -2.46395        2.40113
H         -0.75202       -1.50379        2.42729
H         -0.78527       -3.11411        3.13489
H         -2.29739       -2.29953        2.73161
C         -4.20753       -0.28625       -1.51552
H         -4.26945        0.80316       -1.62944
H         -3.44248       -0.61317       -2.22747
C         -5.54816       -0.90838       -1.88649
H         -6.37022       -0.49405       -1.29679
H         -5.55024       -1.99269       -1.73954
H         -5.77854       -0.72352       -2.94009
C         -4.74130       -0.11313        0.93402
H         -5.05603        0.90127        0.65480
H         -5.63646       -0.73732        0.83212
C         -4.29545       -0.11114        2.38970
H         -3.37213        0.45745        2.52354
H         -4.11294       -1.12157        2.76214
H         -5.06407        0.33478        3.02842
C         -1.54170        4.43393       -0.29062
H         -2.44406        4.40444        0.33491
H         -1.13977        5.44703       -0.17633
C         -1.93718        4.22001       -1.74571
H         -2.30625        3.20586       -1.91695
H         -1.09583        4.38151       -2.42412
H         -2.72600        4.92016       -2.03801
C         -0.40204        3.65917        1.81227
H         -1.36495        3.39561        2.26796
H          0.31765        2.93300        2.20293
C         -0.00056        5.06147        2.25362
H         -0.76870        5.80351        2.01942
H          0.92995        5.38690        1.77912
H          0.16032        5.09043        3.33550
C          1.86269        1.79354       -1.97303
H          2.52854        2.61801       -2.25688
H          2.46835        0.88901       -2.00624
C          0.74150        1.67284       -2.99639
H          0.07821        2.54217       -2.99648
H          0.12217        0.79484       -2.79781
H          1.15357        1.57145       -4.00552
C          2.55557        1.82541        0.47027
H          2.21055        2.12662        1.46590
H          2.77004        0.76062        0.54442
C          3.84934        2.55379        0.13238
H          3.70124        3.62964       -0.01484
H          4.30463        2.14969       -0.77485
H          4.57633        2.43051        0.94093
Br         3.71403       -1.14767       -1.29077
76
Compound 5 anion (cpcm=THF): EindGeBr2 B3PW91-D3/6-311G(3df) for Ge,Br 6-311G(d) for C, H
Br         2.22712       -1.43266        2.17637
Ge         1.47893       -1.76611       -0.21361
C          0.06407       -0.23980       -0.19244
C         -1.25895       -0.75505       -0.07115
C         -1.75832       -2.21178       -0.13331
C         -3.29583       -2.08324        0.06802
H         -3.83578       -2.71304       -0.64241
H         -3.57250       -2.44886        1.05868
C         -3.69124       -0.60324       -0.07375
C         -2.36134        0.09788        0.06561
C         -2.19680        1.46446        0.21154
H         -3.05217        2.11485        0.37676
C         -0.92052        1.98724        0.09678
C         -0.54578        3.43851        0.28447
C          0.82737        3.49982       -0.40659
H          1.52210        4.14934        0.13078
H          0.72172        3.93333       -1.40406
C          1.38826        2.05303       -0.51720
C          0.18318        1.16998       -0.17783
C         -1.45591       -2.80483       -1.52912
H         -1.97139       -2.19031       -2.27525
H         -0.38620       -2.69170       -1.73979
C         -1.83163       -4.26827       -1.72186
H         -1.69223       -4.56410       -2.76574
H         -2.87675       -4.46380       -1.46368
H         -1.21110       -4.92875       -1.11084
C         -1.19105       -3.11204        0.98417
H         -1.74499       -4.05833        0.96806
H         -0.15285       -3.37890        0.75216
C         -1.25605       -2.51724        2.38291
H         -0.75423       -1.54933        2.42734
H         -0.76304       -3.17608        3.10286
H         -2.28526       -2.37499        2.71900
C         -4.21602       -0.29032       -1.49756
H         -4.28698        0.79980       -1.59824
H         -3.45352       -0.60423       -2.21845
C         -5.55436       -0.91750       -1.86744
H         -6.37536       -0.51525       -1.26844
H         -5.54855       -2.00341       -1.73377
H         -5.79145       -0.72122       -2.91724
C         -4.73624       -0.14554        0.95702
H         -5.05830        0.86955        0.69027
H         -5.62781       -0.77384        0.85333
C         -4.28306       -0.15673        2.41034
H         -3.36685        0.42290        2.54819
H         -4.08756       -1.16943        2.76993
H         -5.05395        0.27208        3.05740
C         -1.57083        4.42406       -0.29818
H         -2.47211        4.39438        0.32832
H         -1.17478        5.44001       -0.19246
C         -1.96608        4.19670       -1.75115
H         -2.33620        3.18142       -1.91437
H         -1.12580        4.35446       -2.43185
H         -2.75558        4.89354       -2.04807
C         -0.42527        3.67485        1.81056
H         -1.38526        3.40568        2.26898
H          0.30336        2.96051        2.20765
C         -0.03885        5.08511        2.23945
H         -0.81656        5.81542        2.00149
H          0.88635        5.41826        1.75999
H          0.12385        5.12429        3.32057
C          1.85462        1.80113       -1.96614
H          2.51706        2.62726       -2.25193
H          2.46509        0.89942       -1.99322
C          0.73707        1.67150       -2.99240
H          0.07053        2.53783       -2.99566
H          0.12118        0.79081       -2.79401
H          1.15159        1.57106       -4.00044
C          2.54318        1.84675        0.47709
H          2.19402        2.14931        1.47098
H          2.76300        0.78246        0.55194
C          3.83216        2.58508        0.14172
H          3.67444        3.65921       -0.00321
H          4.29114        2.18862       -0.76714
H          4.56021        2.46813        0.95034
Br         3.74627       -1.13094       -1.27782
