64
[Cu2(methyl)DPFN]+, final energy: -5002.1797672498
C         -2.46209        1.52040        0.04901
C         -3.80942        1.12277        0.24952
H         -4.60682        1.86228        0.22582
C         -4.07083       -0.20488        0.46786
H         -5.09346       -0.55474        0.62622
C         -3.00114       -1.13435        0.48765
C         -3.15746       -2.52621        0.70260
H         -4.15513       -2.94039        0.86520
C         -2.05279       -3.33690        0.70268
H         -2.13572       -4.40937        0.86509
C         -0.78070       -2.74706        0.48498
C         -1.69079       -0.63980        0.27769
C         -2.13756        2.99928       -0.20518
C         -1.24114        3.58274        0.89740
C         -1.69549        4.63428        1.69212
H         -2.69016        5.05111        1.54510
C         -0.84175        5.13559        2.67174
H         -1.16506        5.95961        3.31064
C          0.42348        4.57612        2.82343
H          1.12126        4.94198        3.57746
C          0.78655        3.52901        1.98345
H          1.76819        3.05303        2.05648
C         -1.53321        3.20831       -1.60204
C         -2.19014        3.99996       -2.54278
H         -3.13751        4.47717       -2.29912
C         -1.59943        4.16267       -3.79365
H         -2.08761        4.77582       -4.55352
C         -0.38481        3.53694       -4.05907
H          0.10973        3.64052       -5.02557
C          0.19457        2.76796       -3.05549
H          1.14993        2.25791       -3.20579
C          0.47162       -3.63419        0.48548
C          1.43157       -3.25048        1.62007
C          1.73299       -4.16503        2.62811
H          1.28734       -5.15801        2.62511
C          2.61677       -3.77169        3.63016
H          2.87601       -4.46439        4.43309
C          3.16313       -2.49222        3.59129
H          3.86212       -2.14955        4.35504
C          2.79887       -1.65093        2.54523
H          3.19952       -0.63657        2.46517
C          1.16757       -3.62770       -0.88286
C          1.28248       -4.80540       -1.61987
H          0.88064       -5.74087       -1.23519
C          1.92546       -4.74831       -2.85387
H          2.03302       -5.65207       -3.45677
C          2.42547       -3.53037       -3.30491
H          2.93650       -3.44677       -4.26474
C          2.26051       -2.40978       -2.49752
H          2.63409       -1.42845       -2.80271
N         -1.45692        0.67767        0.06337
N         -0.61099       -1.46171        0.28105
N         -0.02986        3.04755        1.04481
N         -0.37095        2.60975       -1.85794
N          1.95249       -2.02517        1.58545
N          1.64528       -2.46233       -1.31587
F         -3.32937        3.68741       -0.16888
F          0.05290       -4.92413        0.72402
Cu         0.56978        1.46892       -0.28953
Cu         1.41831       -0.71083       -0.05429
C          2.58951        0.93793       -0.48737
H          3.34345        0.74044        0.29804
H          2.59787        2.04750       -0.57217
H          3.04775        0.60283       -1.43688
76
[Cu2(neopentyl)DPFN]+, final energy: -5159.26145141959
C          2.75791       -0.40123        1.34841
C          4.07741       -0.74460        0.95489
H          4.86711       -0.81640        1.69919
C          4.32010       -0.99043       -0.37027
H          5.32020       -1.26139       -0.71595
C          3.25404       -0.90897       -1.29895
C          3.38563       -1.18472       -2.68208
H          4.36110       -1.46337       -3.08705
C          2.28286       -1.11401       -3.49158
H          2.34345       -1.33031       -4.55591
C          1.04142       -0.75374       -2.90712
C          1.97343       -0.54735       -0.81159
C          2.46040       -0.17337        2.83591
C          2.08104        1.28083        3.13255
C          2.86538        2.04847        3.99248
H          3.75270        1.62390        4.45782
C          2.48044        3.36426        4.23542
H          3.07209        3.99415        4.90238
C          1.33769        3.86098        3.61649
H          1.00179        4.88559        3.77977
C          0.62220        3.01590        2.77496
H         -0.28209        3.36050        2.26636
C          1.40568       -1.16595        3.34300
C          1.73871       -2.08474        4.33774
H          2.73744       -2.09312        4.76980
C          0.76363       -2.98374        4.76104
H          0.99184       -3.71545        5.53831
C         -0.49829       -2.93543        4.17808
H         -1.29086       -3.62262        4.47568
C         -0.73553       -1.97867        3.19744
H         -1.71456       -1.89770        2.71989
C         -0.21286       -0.68913       -3.78809
C         -0.72554        0.75027       -3.91503
C         -0.74469        1.38550       -5.15577
H         -0.40769        0.86466       -6.04998
C         -1.20370        2.69927       -5.21301
H         -1.23190        3.22883       -6.16724
C         -1.62329        3.32375       -4.04219
H         -1.99081        4.35059       -4.04511
C         -1.56884        2.60278       -2.85360
H         -1.89618        3.04286       -1.90692
C         -1.29466       -1.66391       -3.29880
C         -1.70023       -2.71041       -4.12609
H         -1.26187       -2.83048       -5.11471
C         -2.67189       -3.59017       -3.65799
H         -3.00859       -4.41833       -4.28442
C         -3.20130       -3.39756       -2.38652
H         -3.96343       -4.06287       -1.97963
C         -2.73747       -2.32540       -1.63303
H         -3.12511       -2.13143       -0.63093
N          1.75996       -0.28776        0.50338
N          0.89949       -0.47173       -1.63447
N          0.98710        1.75481        2.54052
N          0.19369       -1.11159        2.79019
N         -1.12897        1.34571       -2.79610
N         -1.80630       -1.47630       -2.07896
F          3.62579       -0.43468        3.52285
F          0.16036       -1.09873       -5.04918
Cu        -0.19652        0.42755        1.25117
Cu        -1.12677        0.14384       -0.91289
C         -1.91520        1.41789        0.60711
C         -3.10092        1.18275        1.57784
C         -4.17671        2.26123        1.35912
H         -4.56376        2.23020        0.32752
H         -3.76235        3.26780        1.53097
H         -5.03238        2.13061        2.04162
C         -2.64738        1.25608        3.04172
H         -3.48652        1.07219        3.73187
H         -2.24239        2.25341        3.27727
H         -1.85805        0.52286        3.26057
C         -3.72797       -0.18772        1.30152
H         -2.96781       -0.97974        1.39455
H         -4.12680       -0.22919        0.27425
H         -4.55709       -0.40918        1.99274
H         -1.49979        2.42649        0.81021
H         -2.41398        1.58802       -0.37676
71
[Cu2(phenyl)DPFN]+, final energy: -5193.7318356684
C         -0.22429       -3.13126        0.33813
C          0.08462       -4.28580       -0.42635
H         -0.09158       -5.27589       -0.01210
C          0.60262       -4.11655       -1.68259
H          0.85405       -4.97706       -2.30658
C          0.81019       -2.80683       -2.18025
C          1.32695       -2.52439       -3.46836
H          1.59277       -3.34617       -4.13691
C          1.48084       -1.22172       -3.86150
H          1.86824       -0.96543       -4.84489
C          1.11811       -0.19452       -2.95279
C          0.47754       -1.71485       -1.34157
C         -0.81338       -3.30437        1.74346
C          0.12832       -2.77267        2.83359
C          0.62933       -3.63551        3.80675
H          0.38372       -4.69566        3.78631
C          1.44047       -3.10104        4.80491
H          1.84825       -3.74820        5.58376
C          1.71131       -1.73665        4.80048
H          2.32985       -1.27635        5.57162
C          1.16784       -0.95732        3.78446
H          1.33729        0.12128        3.74112
C         -2.20939       -2.67660        1.86930
C         -3.31194       -3.47652        2.16430
H         -3.19725       -4.55227        2.28407
C         -4.55266       -2.86054        2.30953
H         -5.43613       -3.45794        2.54283
C         -4.64608       -1.48011        2.16342
H         -5.59684       -0.95840        2.27798
C         -3.48913       -0.76698        1.86715
H         -3.50250        0.31998        1.75600
C          1.27317        1.26909       -3.38203
C          2.30170        2.01966       -2.52490
C          3.44762        2.55320       -3.11198
H          3.64052        2.41623       -4.17429
C          4.32714        3.27005       -2.30436
H          5.23392        3.70272       -2.73134
C          4.02875        3.43440       -0.95566
H          4.68248        4.00337       -0.29383
C          2.86277        2.85932       -0.46064
H          2.57441        2.96818        0.58783
C         -0.07292        2.00748       -3.40162
C         -0.56691        2.53123       -4.59501
H         -0.01504        2.40638       -5.52466
C         -1.77522        3.22275       -4.55993
H         -2.19045        3.64722       -5.47600
C         -2.43751        3.37058       -3.34537
H         -3.38083        3.91318       -3.27511
C         -1.86520        2.81053       -2.20797
H         -2.33689        2.90798       -1.22722
N         -0.03126       -1.90722       -0.09738
N          0.64557       -0.43085       -1.75048
N          0.40232       -1.46875        2.81904
N         -2.30178       -1.35598        1.71678
N          2.02654        2.15908       -1.22885
N         -0.71314        2.13887       -2.24054
F         -0.95660       -4.65762        1.95319
F          1.74968        1.25872       -4.67423
Cu        -0.49848       -0.25654        1.24390
Cu         0.19161        1.26981       -0.46243
C         -0.40116        1.76672        1.40928
C          0.61988        2.24075        2.27011
H          1.60505        1.76116        2.23591
C          0.43288        3.29161        3.16932
H          1.25428        3.61478        3.81466
C         -0.80456        3.92997        3.24690
H         -0.96116        4.75129        3.94957
C         -1.84124        3.50455        2.41661
H         -2.81495        3.99928        2.46536
C         -1.63572        2.45092        1.52485
H         -2.47510        2.14492        0.88952
73
[Cu2(phenylalkynyl)DPFN]+, final energy: -5269.8276128894
C          1.76772       -2.96454       -0.84919
C          2.32863       -3.69611       -1.92775
H          2.80532       -4.65656       -1.74431
C          2.25459       -3.16202       -3.18765
H          2.67759       -3.68982       -4.04530
C          1.62376       -1.90761       -3.37934
C          1.49185       -1.26360       -4.63472
H          1.89645       -1.73853       -5.53126
C          0.85981       -0.04992       -4.70876
H          0.74338        0.47252       -5.65562
C          0.35343        0.52313       -3.51374
C          1.08981       -1.25516       -2.24232
C          1.84798       -3.53649        0.57348
C          2.68104       -2.63546        1.49848
C          3.84470       -3.11683        2.09463
H          4.18693       -4.13189        1.90189
C          4.54809       -2.26509        2.94372
H          5.46315       -2.61135        3.42808
C          4.06865       -0.97799        3.16897
H          4.58971       -0.28637        3.83173
C          2.89796       -0.58689        2.52755
H          2.46587        0.40720        2.67130
C          0.45525       -3.80608        1.16395
C          0.07644       -5.09687        1.52721
H          0.75506       -5.93521        1.38130
C         -1.18764       -5.27565        2.08564
H         -1.51661       -6.27246        2.38583
C         -2.01879       -4.17297        2.26177
H         -3.01092       -4.27410        2.70328
C         -1.55301       -2.92360        1.86490
H         -2.15319       -2.01661        1.98172
C         -0.36538        1.87811       -3.57137
C          0.37037        2.95093       -2.75387
C          0.87367        4.09317       -3.37331
H          0.76549        4.23540       -4.44710
C          1.50880        5.04450       -2.57787
H          1.91437        5.95221       -3.02890
C          1.61543        4.82702       -1.20727
H          2.10140        5.55188       -0.55336
C          1.08232        3.65509       -0.68048
H          1.12694        3.43023        0.38894
C         -1.83529        1.76078       -3.14074
C         -2.86128        2.07944       -4.02784
H         -2.63587        2.39778       -5.04409
C         -4.17485        1.98307       -3.57296
H         -5.00303        2.22656       -4.24128
C         -4.41531        1.58034       -2.26263
H         -5.42917        1.50173       -1.86849
C         -3.32516        1.27956       -1.45229
H         -3.44847        0.96463       -0.41219
N          1.17957       -1.80066       -1.00385
N          0.46605       -0.05433       -2.33998
N          2.22850       -1.40010        1.70895
N         -0.34498       -2.75451        1.32657
N          0.47958        2.74211       -1.44295
N         -2.06838        1.36564       -1.89039
F          2.49715       -4.74668        0.48583
F         -0.35489        2.28572       -4.88601
Cu         0.39635       -0.82458        0.77663
Cu        -0.39381        0.96416       -0.62133
C         -0.63191        0.75643        1.30997
C         -1.15259        1.27874        2.30000
C         -1.75762        1.88423        3.45061
C         -1.18201        3.01677        4.05407
H         -0.26437        3.43313        3.63378
C         -1.77104        3.60174        5.17078
H         -1.31225        4.48158        5.62688
C         -2.94292        3.06892        5.70818
C         -3.52415        1.94552        5.11997
H         -4.44124        1.52382        5.53692
C         -2.94031        1.35869        4.00154
H         -3.39628        0.48021        3.54029
H         -3.40257        3.52846        6.58541
72
[Cu2(OC6F5)DPFN]+, final energy: -5002.1797672498
C         -0.08861       -0.17906       -3.59965
C         -0.58137       -0.92749       -4.69880
H         -0.25257       -0.69043       -5.70804
C         -1.47010       -1.94151       -4.45583
H         -1.87369       -2.53993       -5.27548
C         -1.86169       -2.22211       -3.12360
C         -2.75150       -3.26210       -2.75848
H         -3.18937       -3.89581       -3.53273
C         -3.04477       -3.46615       -1.43595
H         -3.71795       -4.26008       -1.12116
C         -2.44858       -2.61646       -0.46936
C         -1.32118       -1.41968       -2.09092
C          0.92104        0.95029       -3.85658
C          0.35544        2.32899       -3.48122
C          0.21075        3.32856       -4.44068
H          0.47305        3.14233       -5.48062
C         -0.27333        4.56742       -4.02472
H         -0.40211        5.37431       -4.74868
C         -0.58513        4.76488       -2.68224
H         -0.95792        5.72378       -2.32048
C         -0.41016        3.70451       -1.79943
H         -0.62835        3.79749       -0.73231
C          2.26822        0.69375       -3.15723
C          3.44114        0.62348       -3.90654
H          3.41207        0.72553       -4.98967
C          4.64393        0.42887       -3.23202
H          5.58132        0.37597       -3.78893
C          4.63515        0.31152       -1.84537
H          5.55645        0.16689       -1.28027
C          3.41516        0.39114       -1.18428
H          3.35603        0.31007       -0.09581
C         -2.74792       -2.85262        1.01892
C         -3.49428       -1.67287        1.66102
C         -4.75588       -1.84639        2.22612
H         -5.24893       -2.81648        2.20039
C         -5.35908       -0.74352        2.82794
H         -6.34629       -0.84104        3.28384
C         -4.68885        0.47647        2.84927
H         -5.12805        1.35704        3.31921
C         -3.43300        0.55193        2.25656
H         -2.85105        1.47719        2.24777
C         -1.47459       -3.20167        1.80992
C         -1.38432       -4.41611        2.48693
H         -2.20209       -5.13295        2.44417
C         -0.22876       -4.67912        3.21843
H         -0.12934       -5.61964        3.76356
C          0.78737       -3.72895        3.25000
H          1.70402       -3.89341        3.81721
C          0.60858       -2.54743        2.53995
H          1.37452       -1.76780        2.53676
N         -0.45360       -0.41039       -2.35663
N         -1.63388       -1.63318       -0.78740
N          0.04217        2.51691       -2.20180
N          2.26107        0.57605       -1.82852
N         -2.86236       -0.50185        1.67293
N         -0.49633       -2.29488        1.83510
F          1.16434        0.96780       -5.21119
F         -3.58127       -3.94569        1.09067
Cu         0.38710        0.87855       -0.90514
Cu        -0.91385       -0.48559        0.84214
C          0.93413        1.50962        1.88599
C          2.07822        2.27346        1.57969
C          3.11604        2.45969        2.48739
C          3.02871        1.92418        3.77135
C          1.90136        1.18138        4.11777
C          0.87182        1.00338        3.19937
O         -0.02250        1.30665        1.01428
F          2.18870        2.80458        0.35860
F          4.18342        3.15838        2.13463
F          4.01120        2.09961        4.64157
F          1.80399        0.65504        5.32812
F         -0.19841        0.29127        3.56447