  38
 [Cu(PPy3)(CH3CN)]+, E = -2857.37193968 Hartree
 P          5.13136       9.85158       9.24121 
 N          2.92001      10.91463      10.59271 
 N          3.34283       7.89837      10.15363 
 C          4.63239       8.211         9.95119 
 C          4.23704      11.03064      10.3613 
 C          5.34037       6.08186      10.79671 
 H          6.12393       5.37598      11.04618 
 N          2.76017       9.73506       7.75448 
 C          4.08767       9.92804       7.70848 
 C          5.6557        7.32361      10.2626 
 H          6.68624       7.60648      10.08696 
 C          4.00948       5.76544      11.00305 
 H          3.71267       4.81         11.41704 
 C          2.33307      11.79225      11.40751 
 H          1.26875      11.65947      11.56477 
 C          2.64644      10.06233       5.38901 
 H          2.03285      10.10553       4.49795 
 C          4.74526      10.19361       6.51322 
 H          5.81772      10.34436       6.51021 
 C          3.04626       6.70376      10.66699 
 H          1.99246       6.49544      10.81282 
 C          4.99491      12.03726      10.94776 
 H          6.05582      12.10327      10.74038 
 C          2.06345       9.80198       6.61926 
 H          0.99506       9.63964       6.7049 
 C          3.02033      12.8228       12.02945 
 H          2.49365      13.50774      12.68199 
 C          4.01435      10.26204       5.33519 
 H          4.50866      10.46806       4.39302 
 C          4.37801      12.94756      11.79478 
 H          4.95163      13.73962      12.26176 
 Cu         1.91799       9.34414       9.63293 
 N          0.02409       9.04598       9.8644 
 C         -1.09984       8.86937      10.00168 
 C         -2.52349       8.64592      10.17551 
 H         -2.74745       8.45847      11.22586 
 H         -3.08271       9.52217       9.84689 
 H         -2.84158       7.78431       9.5882 
  45
 [PhC2Au(PPy3)], E = -1527.61087693 Hartree
 Au         2.72361       5.31914       8.33174 
 P          3.79417       7.33587       8.80923 
 N          3.29383       7.52206      11.43072 
 N          6.2856        7.12942       7.9279 
 C          5.61439       7.20486       9.07421 
 C          3.08789       8.17638      10.28748 
 C          1.77932       3.61667       7.89217 
 C          7.59789       6.96784      10.36427 
 H          8.10822       6.89846      11.31846 
 N          4.29156       9.75121       7.69123 
 C          3.69808       8.57953       7.4603 
 C          6.21916       7.11805      10.32084 
 H          5.62322       7.15235      11.222 
 C          8.30783       6.90115       9.17703 
 H          9.38446       6.78065       9.16889 
 C          2.74278       8.00188      12.53987 
 H          2.93647       7.44179      13.44955 
 C          3.66075      10.44723       5.49297 
 H          3.67745      11.22313       4.73689 
 C          3.0559        8.27333       6.2686 
 H          2.59145       7.30457       6.13107 
 C          0.52549       1.36518       7.31248 
 C          7.60372       6.98253       7.98328 
 H          8.11814       6.92407       7.02896 
 C          2.3198        9.33192      10.20885 
 H          2.18147       9.84432       9.26731 
 C          4.2718       10.65886       6.72443 
 H          4.76712      11.60051       6.94176 
 C          1.95304       9.14284      12.56255 
 H          1.51616       9.48664      13.49226 
 C          3.03946       9.23261       5.26419 
 H          2.55155       9.02671       4.31832 
 C          1.20273       2.58416       7.62324 
 C         -0.7802        0.01451       5.78524 
 H         -1.2776       -0.0962        4.8275 
 C          0.4955        0.30892       8.23045 
 H          0.99582       0.42938       9.18412 
 C         -0.12372       1.19817       6.08379 
 H         -0.10539       2.01044       5.36664 
 C          1.7408        9.81735      11.372 
 H          1.13171      10.71387      11.34482 
 C         -0.803        -1.02659       6.7048 
 H         -1.31698      -1.95218       6.46964 
 C         -0.16208      -0.87303       7.92782 
 H         -0.17421      -1.68052       8.65217 
 59
 [C(OH)Ph2C2Au(PPy3)], E = -1873.08149665 Hartree
 Au        -0.35323       0.07266      -0.22227
 P         -2.66770       0.03987       0.06848
 N         -2.88103       1.78417       2.08022
 N         -3.68464       0.57003      -2.31575
 C         -3.61499       1.10502      -1.09936
 C         -3.17477       0.52056       1.77121
 C          1.62973       0.03185      -0.46664
 C         -4.79697       3.05217      -1.78109
 H         -5.22604       4.02557      -1.57116
 N         -4.75827      -1.67257      -0.08963
 C         -3.43224      -1.60629      -0.21632
 C         -4.14496       2.34702      -0.77928
 H         -4.03384       2.75222       0.21653
 C         -4.88601       2.49928      -3.04754
 H         -5.38425       3.01943      -3.85679
 C         -3.12812       2.20414       3.31567
 H         -2.87789       3.23933       3.52657
 C         -4.64850      -3.98612      -0.68154
 H         -5.18070      -4.91248      -0.86191
 C         -2.64532      -2.69485      -0.56592
 H         -1.57162      -2.58717      -0.65956
 C         -4.30958       1.25492      -3.26542
 H         -4.34720       0.78813      -4.24491
 C         -3.72292      -0.37122       2.68495
 H         -3.96071      -1.38560       2.39749
 C         -5.34681      -2.83847      -0.32101
 H         -6.42723      -2.85879      -0.21390
 C         -3.66425       1.38743       4.30178
 H         -3.83570       1.77511       5.29864
 C         -3.27252      -3.91145      -0.80272
 H         -2.69022      -4.78203      -1.08207
 C          2.82937      -0.02240      -0.61772
 C         -3.96621       0.07620       3.97539
 H         -4.38839      -0.59504       4.71473
 C          4.27882      -0.08436      -0.83906
 C          4.99026       1.20014      -0.38325
 C          4.35488       2.18916       0.35477
 C          6.33148       1.36780      -0.72570
 C          5.04879       3.32911       0.74994
 H          3.30912       2.07092       0.61215
 C          7.02164       2.50356      -0.33657
 H          6.82795       0.60162      -1.30941
 C          6.38153       3.48998       0.40698
 H          4.53817       4.09472       1.32445
 H          8.06425       2.62128      -0.61219
 H          6.92191       4.37928       0.71328
 C          4.87031      -1.29306      -0.10441
 C          5.45571      -2.34193      -0.79990
 C          4.82022      -1.34396       1.28621
 C          5.98868      -3.42732      -0.11164
 H          5.48779      -2.30630      -1.88015
 C          5.34854      -2.42597       1.97077
 H          4.36016      -0.53029       1.83602
 C          5.93812      -3.47417       1.27256
 H          6.44460      -4.24049      -0.66669
 H          5.30180      -2.45187       3.05425
 H          6.35444      -4.32102       1.80754
 O          4.54073      -0.28122      -2.23499
 H          3.97293       0.32250      -2.72521
 111
 [Ph(C2Au(PPy3))3], E = -4118.51147652 Hartree
 C         -1.37499       0.00303       0.11761
 C         -0.68941      -1.21322       0.11880
 C          0.70692      -1.20563       0.11792
 C          1.41745      -0.00378       0.11638
 C          0.71278       1.20172       0.11516
 C         -0.68328       1.21606       0.11503
 H         -2.45764       0.00551       0.11918
 H          1.24604      -2.14452       0.11968
 H          1.25636       2.13803       0.11451
 Au        -3.02685       5.21698       0.08941
 P         -4.28266       7.17893       0.01851
 N         -4.86757       7.55099       2.61146
 N         -2.92039       9.05856      -1.27596
 C         -3.30007       8.73986      -0.04148
 C         -5.45154       7.31984       1.43597
 C         -2.00357       3.50651       0.10888
 C         -2.12042      10.57889       0.89940
 H         -1.80376      11.16821       1.75281
 N         -6.11559       8.42050      -1.54368
 C         -5.33865       7.33881      -1.47706
 C         -2.91764       9.45887       1.08404
 H         -3.23228       9.13866       2.06740
 C         -1.73020      10.92672      -0.38341
 H         -1.10428      11.79148      -0.56873
 C         -5.62685       7.56666       3.70135
 H         -5.11281       7.76021       4.63792
 C         -6.87573       7.68079      -3.68614
 H         -7.50373       7.86481      -4.54979
 C         -5.28676       6.37597      -2.47561
 H         -4.63838       5.51461      -2.37117
 C         -2.15332      10.13001      -1.43817
 H         -1.86245      10.35833      -2.45909
 C         -6.81621       7.08803       1.30710
 H         -7.26006       6.90954       0.33772
 C         -6.86243       8.58271      -2.62738
 H         -7.48085       9.47512      -2.65322
 C         -6.99538       7.34048       3.67625
 H         -7.56839       7.35193       4.59548
 C         -6.07478       6.55577      -3.60513
 H         -6.05592       5.82664      -4.40712
 C         -1.39651       2.45665       0.11161
 C         -7.59692       7.09664       2.45274
 H         -8.66369       6.91437       2.38695
 Au         6.05418       0.01754       0.09272
 P          8.38146       0.10873       0.01210
 N          8.98754       0.74190       2.54812
 N          9.31618      -2.15777      -1.01285
 C          9.23660      -1.52049       0.15232
 C          9.08917       1.21331       1.30569
 C          4.06116      -0.00617       0.11254
 C         10.23465      -3.33518       1.32242
 H         10.58712      -3.79609       2.23849
 N         10.37833       0.87004      -1.65383
 C          9.05237       0.75402      -1.57236
 C          9.66945      -2.06882       1.35306
 H          9.55393      -1.51830       2.27621
 C         10.33372      -4.00206       0.11238
 H         10.76479      -4.99397       0.04754
 C          9.38056       1.51818       3.55192
 H          9.28306       1.09615       4.54752
 C         10.12260       1.63524      -3.90422
 H         10.59804       1.97789      -4.81564
 C          8.19470       1.07171      -2.61645
 H          7.12391       0.96006      -2.49728
 C          9.85480      -3.37111      -1.02735
 H          9.90161      -3.86077      -1.99535
 C          9.58095       2.48211       1.02067
 H          9.65644       2.83221       0.00077
 C         10.89495       1.29921      -2.79734
 H         11.97745       1.37930      -2.83330
 C          9.87866       2.80015       3.36991
 H         10.17427       3.39812       4.22344
 C          8.74714       1.52180      -3.80860
 H          8.10788       1.77470      -4.64678
 C          2.84843      -0.00605       0.11449
 C          9.97860       3.28701       2.07716
 H         10.36192       4.28366       1.88915
 Au        -2.99437      -5.23655       0.10028
 P         -4.09718      -7.28790       0.01626
 N         -3.56399      -8.28620       2.44861
 N         -6.62888      -6.90548      -0.69789
 C         -5.90643      -7.22170       0.37359
 C         -3.35865      -8.53363       1.15534
 C         -2.01443      -3.50092       0.11853
 C         -7.82544      -7.24610       1.77918
 H         -8.29006      -7.37316       2.75070
 N         -4.64615      -9.28565      -1.73050
 C         -4.06640      -8.08834      -1.63767
 C         -6.45304      -7.39096       1.63950
 H         -5.81533      -7.61860       2.48211
 C         -8.58830      -6.92983       0.66706
 H         -9.66221      -6.80373       0.73580
 C         -2.98255      -9.07790       3.34285
 H         -3.17685      -8.84350       4.38502
 C         -4.12000      -9.30364      -4.06242
 H         -4.17113      -9.82722      -5.00972
 C         -3.48117      -7.44004      -2.71654
 H         -3.02319      -6.46707      -2.58652
 C         -7.94071      -6.76515      -0.54939
 H         -8.49719      -6.50573      -1.44496
 C         -2.55793      -9.57804       0.70729
 H         -2.41713      -9.75606      -0.34954
 C         -4.67106      -9.87286      -2.91921
 H         -5.15339     -10.84495      -2.96279
 C         -2.16146     -10.14080       2.99527
 H         -1.70054     -10.74960       3.76364
 C         -3.51164      -8.06574      -3.95611
 H         -3.06851      -7.58679      -4.82180
 C         -1.40752      -2.45104       0.11903
 C         -1.94812     -10.39146       1.65001
 H         -1.31344     -11.21163       1.33364
  98
 [PhC2Au(PPy3)CuPhC2Au(PPy3)Cu(CH3CN)]2+, E = -6468.82059438 Hartree
 Au         3.41852      -0.13504       0.09179
 Cu         0.13975       1.48940       0.41895
 P         -2.97908       0.51513       0.08357
 C         -2.10071       0.60757      -1.53161
 C         -1.92059      -0.56449       1.14182
 C         -2.74433       2.18454       0.82503
 C          2.21024       1.47192       0.19731
 C          1.87436       2.65781       0.14298
 C          1.80514       4.09629       0.08501
 N         -1.49806       2.65983       0.99111
 N         -0.81571       0.97698      -1.52869
 N         -0.62930      -0.24545       1.31804
 C         -2.50438      -1.66192       1.76062
 H         -3.55089      -1.88598       1.59346
 C         -1.72922      -2.45087       2.59970
 H         -2.16570      -3.30585       3.10247
 C         -0.39982      -2.11660       2.78724
 H          0.23892      -2.69417       3.44394
 C          0.10743      -1.00906       2.12497
 H          1.14200      -0.70805       2.24439
 C         -0.17836       1.06750      -2.69314
 H          0.86217       1.37096      -2.64092
 C         -0.79226       0.79916      -3.90885
 H         -0.23379       0.89549      -4.83173
 C         -2.12226       0.41648      -3.91066
 H         -2.63754       0.20173      -4.83944
 C         -2.79349       0.31502      -2.69852
 H         -3.83497       0.01986      -2.65813
 C         -1.35421       3.86305       1.55026
 H         -0.33912       4.22042       1.66705
 C         -2.42945       4.63825       1.96079
 H         -2.25096       5.60724       2.40946
 C         -3.70967       4.15042       1.78271
 H         -4.57445       4.72744       2.08805
 C         -3.87139       2.89751       1.20401
 H         -4.85784       2.47728       1.05101
 C          1.11233       4.74453      -0.94127
 C          1.06991       6.12859      -0.98992
 C          1.70885       6.88224      -0.01269
 C          2.39530       6.24567       1.01355
 C          2.44576       4.86092       1.06510
 H          2.98424       4.36248       1.86254
 H          2.89792       6.83036       1.77524
 H          1.67434       7.96464      -0.05307
 H          0.53680       6.62270      -1.79385
 H          0.60801       4.15836      -1.70075
 Au        -5.18023      -0.20047      -0.07066
 C         -7.04987      -0.83757      -0.20637
 C         -8.19571      -1.22523      -0.28670
 C         -9.54774      -1.67951      -0.37851
 C        -10.12599      -1.94549      -1.62398
 C        -10.31518      -1.86371       0.77629
 C        -11.43753      -2.38428      -1.70939
 H         -9.53693      -1.80281      -2.52227
 C        -11.62620      -2.30273       0.68488
 H         -9.87313      -1.65746       1.74393
 C        -12.19147      -2.56439      -0.55671
 H        -11.87478      -2.58574      -2.68085
 H        -12.21105      -2.44040       1.58736
 H        -13.21771      -2.90670      -0.62591
 P          4.96298      -1.88485      -0.07518
 N          7.22226      -2.50393      -1.49578
 N          5.06637      -4.55804      -0.68649
 C          4.24117      -3.50850      -0.56285
 C          6.28191      -1.56403      -1.32160
 C          2.34710      -4.83202      -1.17180
 H          1.28569      -4.93569      -1.36352
 N          6.79688      -3.20121       1.48025
 C          5.88579      -2.21746       1.48481
 C          2.87730      -3.60377      -0.79579
 H          2.24237      -2.73301      -0.68872
 C          3.19705      -5.91505      -1.29824
 H          2.82917      -6.89085      -1.58917
 C          8.18445      -2.27906      -2.39042
 H          8.92532      -3.06169      -2.50307
 C          7.28368      -2.71558       3.76887
 H          7.86443      -2.95009       4.65198
 C          5.63244      -1.44305       2.60685
 H          4.89539      -0.65050       2.57027
 C          4.54934      -5.73294      -1.04561
 H          5.24846      -6.55602      -1.13431
 C          6.27765      -0.37360      -2.03245
 H          5.50427       0.36498      -1.86187
 C          7.47612      -3.44129       2.60177
 H          8.20237      -4.24428       2.55843
 C          8.25479      -1.11613      -3.14442
 H          9.05910      -0.98297      -3.85681
 C          6.34768      -1.69815       3.77084
 H          6.17381      -1.10638       4.66170
 C          7.28605      -0.14700      -2.96168
 H          7.30962       0.77524      -3.52990
 Cu         7.11743      -4.25043      -0.31961
 N          8.42611      -5.66501      -0.46794
 C          9.20705      -6.49897      -0.55711
 C         10.19609      -7.55459      -0.67008
 H         10.20205      -7.95408      -1.68454
 H         11.18740      -7.16404      -0.43868
 H          9.96313      -8.36108       0.02564
 126
 [C(OH)Ph2C2Au(PPy3)CuC(OH)Ph2C2Au(PPy3)Cu(CH3CN)]2+, E = -7159.75986581 Hartree
 Au         3.30373       0.32483      -0.26638
 Cu         0.06590       2.06688      -0.37829
 P         -2.98705       0.91828       0.08671
 C         -1.94731      -0.05005      -1.09007
 C         -2.02577       0.97648       1.65401
 C         -2.86982       2.63405      -0.56840
 C          2.13144       1.96289      -0.24362
 C          1.81282       3.13613      -0.03866
 N         -1.65760       3.17299      -0.78351
 N         -0.68930       0.34902      -1.33119
 N         -0.76765       1.42203       1.59530
 C         -2.63525       0.60168       2.84328
 H         -3.65786       0.24444       2.84804
 C         -1.90438       0.70464       4.02053
 H         -2.35266       0.42615       4.96700
 C         -0.60433       1.17500       3.96186
 H         -0.00458       1.28066       4.85745
 C         -0.07496       1.52172       2.72593
 H          0.93659       1.90133       2.62982
 C          0.02834      -0.32812      -2.22777
 H          1.03535       0.03505      -2.39747
 C         -0.46452      -1.42515      -2.91768
 H          0.15663      -1.92914      -3.64777
 C         -1.75801      -1.84397      -2.66133
 H         -2.18322      -2.69425      -3.18148
 C         -2.51355      -1.14503      -1.72990
 H         -3.53291      -1.43662      -1.50798
 C         -1.60049       4.41708      -1.26175
 H         -0.61198       4.82623      -1.41635
 C         -2.73217       5.16850      -1.54643
 H         -2.62344       6.17223      -1.93763
 C         -3.97685       4.61374      -1.32075
 H         -4.88266       5.17089      -1.52860
 C         -4.04805       3.31917      -0.82116
 H         -5.00360       2.84581      -0.63215
 Au        -5.12479       0.04370       0.32141
 C         -6.90030      -0.81635       0.52584
 C         -7.93864      -1.42432       0.64870
 P          4.81938      -1.45209      -0.15866
 N          6.62724      -2.77674      -1.73584
 N          4.88722      -4.13206       0.42459
 C          4.07651      -3.06956       0.31648
 C          5.72798      -1.78220      -1.72682
 C          2.16630      -4.37203       0.91990
 H          1.10435      -4.46255       1.11532
 N          7.07520      -2.11462       1.24719
 C          6.14850      -1.15919       1.08353
 C          2.71255      -3.14740       0.55514
 H          2.08972      -2.26649       0.46102
 C          3.00111      -5.46853       1.03011
 H          2.62029      -6.44213       1.31164
 C          7.29593      -3.01613      -2.86380
 H          8.01282      -3.82802      -2.83170
 C          8.13272      -0.75575       2.90398
 H          8.94043      -0.64114       3.61579
 C          6.16442       0.02633       1.80280
 H          5.40360       0.78024       1.64195
 C          4.35479      -5.30323       0.77326
 H          5.04222      -6.13733       0.84957
 C          5.47608      -0.99621      -2.84101
 H          4.74861      -0.19549      -2.79261
 C          8.04306      -1.91145       2.14085
 H          8.77229      -2.70607       2.24528
 C          7.10401      -2.27929      -4.02402
 H          7.67570      -2.51401      -4.91297
 C          7.17877       0.22967       2.73085
 H          7.21578       1.14750       3.30546
 C          6.18020      -1.25078      -4.01183
 H          6.00733      -0.65037      -4.89710
 Cu         6.94081      -3.84717       0.05429
 N          8.22773      -5.28393       0.18070
 C          1.91516       4.57641       0.30843
 C         -9.17776      -2.19985       0.82744
 C          2.09473       5.47253      -0.92159
 C          2.01553       4.99382      -2.22318
 C          2.29175       6.83930      -0.71891
 C          2.11794       5.86390      -3.30395
 H          1.88094       3.93315      -2.39925
 C          2.38617       7.70839      -1.79398
 H          2.39907       7.23253       0.28765
 C          2.29822       7.22179      -3.09309
 H          2.05795       5.47516      -4.31432
 H          2.54071       8.76672      -1.61861
 H          2.37876       7.89975      -3.93475
 C          3.09387       4.71699       1.28719
 C          2.86802       4.73050       2.65870
 C          4.40135       4.79379       0.81348
 C          3.93320       4.83550       3.54620
 H          1.85364       4.67166       3.03339
 C          5.46429       4.89240       1.69881
 H          4.59036       4.79867      -0.25404
 C          5.23325       4.91647       3.06968
 H          3.74218       4.86819       4.61304
 H          6.47560       4.97690       1.31644
 H          6.06199       5.02038       3.76107
 O          0.68020       4.90486       0.95284
 H          0.66585       5.85321       1.13066
 C          8.99350      -6.13303       0.25747
 C          9.96319      -7.20801       0.35479
 H         10.96037      -6.83393       0.12142
 H          9.96723      -7.61721       1.36537
 H          9.71125      -8.00333      -0.34714
 C        -10.42914      -1.39835       0.44891
 C        -10.37153      -0.14689      -0.14915
 C        -11.67482      -1.96256       0.72371
 C        -11.54177       0.53384      -0.47130
 H         -9.40795       0.30137      -0.36018
 C        -12.83918      -1.28318       0.40779
 H        -11.72438      -2.93878       1.19169
 C        -12.77612      -0.03069      -0.19414
 H        -11.48386       1.51120      -0.93800
 H        -13.80117      -1.73241       0.62774
 H        -13.68811       0.49992      -0.44374
 C         -9.08502      -3.48192      -0.00824
 C         -8.95699      -4.72398       0.59833
 C         -9.12000      -3.40152      -1.39773
 C         -8.86931      -5.87448      -0.17860
 H         -8.93483      -4.78781       1.67753
 C         -9.03001      -4.54799      -2.17052
 H         -9.23080      -2.43558      -1.87839
 C         -8.90483      -5.79182      -1.56189
 H         -8.78110      -6.84095       0.30583
 H         -9.07159      -4.47297      -3.25176
 H         -8.84675      -6.69112      -2.16521
 O         -9.28006      -2.60762       2.19450
 H         -9.37009      -1.81685       2.73732
