34
[Ni(L1)3]- mer B3P86/6-311+G(2df,2pd) water triplet
Ni         0.07650       -0.29855       -0.13402
C          2.94570        0.53681        0.87088
C          3.88499       -1.75715       -0.26802
C          4.29547        0.26489        0.95853
H          2.52004        1.43426        1.30328
C          4.76416       -0.91024        0.37245
H          4.22553       -2.67304       -0.73004
H          4.95952        0.94832        1.46710
H          5.81676       -1.15915        0.41846
C         -0.65402        2.34901        1.46389
C         -0.43968        3.68350       -0.90605
C         -0.87427        3.71171        1.45420
H         -0.73080        1.76335        2.37216
C         -0.76227        4.38260        0.23772
H         -0.34862        4.18227       -1.86067
H         -1.12594        4.23191        2.36683
H         -0.92848        5.45127        0.18793
C         -2.81813       -0.83000       -1.28075
C         -4.09777       -1.30813       -1.08415
H         -2.50573       -0.39863       -2.22423
C         -3.45448       -1.87695        1.15757
C         -4.41158       -1.83994        0.16562
H         -4.82631       -1.26592       -1.88054
H         -3.67507       -2.28407        2.13428
H         -5.40501       -2.22390        0.35999
N          2.09066       -0.27829        0.25368
N         -0.34047        1.66860        0.36195
N         -1.88928       -0.86420       -0.32618
C         -2.17322       -1.37582        0.88947
C         -0.22762        2.30023       -0.82439
C          2.52496       -1.42010       -0.31987
S          1.26903       -2.33943       -1.07305
S         -0.83798       -1.33362        1.99015
S          0.18409        1.24850       -2.13652
43
[Ni(L2)3]- mer B3P86/6-311+G(2df,2pd) water triplet
Ni         0.09227       -0.11543       -0.08383
C          2.41505        0.66864        1.89036
C          4.08090       -0.86711        0.37177
C          4.57893       -0.20542        1.47913
H          5.62464       -0.30174        1.73412
C         -1.52520        1.59454        2.03898
H         -1.63310        0.70077        2.64147
C         -1.87437        3.89508        1.58838
H         -2.27627        4.86172        1.85701
C         -2.30073       -0.54915       -2.07988
H         -1.90092        0.25297       -2.68837
C         -3.18160       -2.53420       -0.42718
C         -3.88738       -2.23685       -1.57892
H         -4.78339       -2.79303       -1.81493
N          1.92731        0.03624        0.82930
N         -0.85692        1.44544        0.90129
N         -1.61576       -0.83026       -0.97783
C         -2.01174       -1.80422       -0.12793
C         -0.65907        2.48304        0.05801
C          2.71393       -0.73588        0.04520
S          1.85860       -1.44514       -1.26788
S         -0.96117       -1.98080        1.22490
S          0.23750        2.04602       -1.34627
H          1.70928        1.26508        2.45528
C         -2.05483        2.80836        2.43136
H         -2.59274        2.90225        3.36247
C         -3.45041       -1.23058       -2.42789
H         -3.98817       -0.98398       -3.33073
C          3.74216        0.57895        2.26015
H          4.11108        1.10365        3.12826
C         -1.18160        3.74864        0.40022
C         -0.99995        4.92831       -0.50160
C         -3.66887       -3.62090        0.47803
C          4.99706       -1.70609       -0.46142
F         -1.56959        6.03564        0.00393
F          0.29379        5.23236       -0.70798
F         -1.54945        4.74381       -1.71546
F          4.61789       -2.99531       -0.51635
F          6.25146       -1.70437        0.02122
F          5.08362       -1.27640       -1.73320
F         -4.79579       -4.18837        0.01468
F         -2.77793       -4.61829        0.62129
F         -3.95279       -3.17885        1.71640
43
[Ni(L3)3]- mer B3P86/6-311+G(2df,2pd) water triplet
Ni        -0.11842       -0.91344       -0.02249
C          2.99085       -3.54911       -0.08893
C          4.23557       -1.50522        0.00931
C          4.20014       -2.90303       -0.04646
H          5.12067       -3.47208       -0.05932
C          0.13076        2.39540       -2.40940
C          0.42442        3.45717       -0.28233
C          0.33462        3.53692       -1.67598
H          0.05721        2.43065       -3.48654
H          0.42603        4.49329       -2.17462
C         -4.49554       -0.73879        0.29775
C         -3.37538       -0.63341        2.41276
C         -4.54359       -0.64900        1.69286
H         -3.38596       -0.56107        3.49049
H         -5.49621       -0.58744        2.20288
N          1.86770       -1.44337       -0.01924
N          0.11223        1.11276       -0.39697
N         -2.13055       -0.80211        0.38401
C         -2.14803       -0.71151        1.73255
C          0.01815        1.16203       -1.74413
C          1.80544       -2.79339       -0.07393
S          0.20428       -3.41078       -0.12118
S         -0.58459       -0.70662        2.44715
S         -0.23952       -0.37123       -2.47833
H          2.93665       -4.62696       -0.13472
C          3.03833       -0.81801        0.02102
H          3.00732        0.26280        0.06184
C         -3.25953       -0.81369       -0.31356
H         -3.15462       -0.88019       -1.38879
C          0.30465        2.21749        0.31380
H          0.35881        2.09181        1.38741
C          5.53898       -0.79313        0.07731
C          0.64010        4.68837        0.52308
C         -5.75337       -0.78086       -0.49419
F          6.17745       -1.00441        1.24856
F          5.40994        0.53403       -0.05457
F          6.39162       -1.20295       -0.88233
F         -0.38016        5.56373        0.40287
F          1.74422        5.35965        0.13745
F          0.77683        4.43194        1.83093
F         -6.42202       -1.94345       -0.33274
F         -6.61455        0.18927       -0.13093
F         -5.53911       -0.64301       -1.80981
43
[Ni(L4)3]- mer B3P86/6-311+G(2df,2pd) water triplet
Ni         0.03602       -0.79520        0.03292
C         -3.10504       -0.49702       -0.07178
C         -3.23827       -3.21919        0.11886
C         -4.35517       -1.10054       -0.05667
C         -4.40321       -2.49873        0.04169
H         -5.35870       -3.00416        0.05699
C         -0.12594        2.34387       -0.40654
C         -0.00368        2.60159        2.30984
C         -0.14883        3.62236        0.13407
H         -0.16864        2.14757       -1.47377
C         -0.08937        3.72632        1.53299
H          0.04777        2.66740        3.38699
H         -0.10924        4.71007        1.98183
C          3.16824       -0.86355        0.40120
C          4.43510       -0.87047       -0.16621
H          2.99449       -0.89376        1.47263
C          3.36613       -0.77490       -2.32181
C          4.50840       -0.82737       -1.56783
H          3.40835       -0.73828       -3.40074
H          5.48274       -0.83436       -2.03712
N         -1.98009       -1.18840        0.00196
N         -0.04884        1.25352        0.33964
N          2.06139       -0.81803       -0.32269
C          2.11719       -0.76742       -1.67535
C          0.02141        1.33945        1.68952
C         -2.00690       -2.54227        0.09900
S         -0.45008       -3.25134        0.18916
S          0.57815       -0.70129       -2.42565
S          0.14022       -0.18061        2.47239
C          5.68836       -0.92374        0.60491
H          4.70803       -0.88993        2.26529
O          6.78144       -0.95987        0.08802
C         -0.23367        4.85775       -0.66290
H         -0.17144        3.84402       -2.30162
O         -0.29552        5.96007       -0.16875
H         -3.25200       -4.29671        0.19567
O          5.61630       -0.93267        1.94709
O         -0.24199        4.75725       -2.00312
H         -3.01862        0.57978       -0.14473
C         -5.54763       -0.25489       -0.14157
O         -5.53635        0.95490       -0.23019
O         -6.69275       -0.95559       -0.11143
H         -7.42282       -0.32390       -0.17145
43
[Ni(L5)3]- mer B3P86/6-311+G(2df,2pd) water triplet
Ni         0.09237       -0.13431       -0.09683
C          4.08777       -0.97377        0.23800
C          4.61737       -0.26336        1.30963
H          5.67021       -0.38183        1.52586
C         -1.06571        3.78305        0.25728
C         -1.72132        3.96747        1.47003
H         -2.08836        4.95782        1.70204
C         -3.22953       -2.51636       -0.24092
C         -3.95192       -2.23278       -1.39524
H         -4.86304       -2.78780       -1.57209
N          1.95858        0.00223        0.72114
N         -0.77455        1.48174        0.83513
N         -1.64102       -0.85604       -0.90169
C         -2.04075       -1.79238       -0.01272
C         -0.58748        2.49052       -0.04431
C          2.71377       -0.81848       -0.04373
S          1.79230       -1.56683       -1.29951
S         -0.94463       -1.93174        1.31891
S          0.25570        1.97032       -1.46367
C          2.48471        0.67019        1.73963
H          1.80612        1.30336        2.29715
C         -2.34605       -0.59921       -1.99561
H         -1.94711        0.17115       -2.64371
C         -1.40453        1.67845        1.98606
H         -1.51017        0.80777        2.62137
C         -3.51964       -1.27103       -2.28843
H         -4.07288       -1.04340       -3.18704
C          3.82262        0.56845        2.07572
H          4.22272        1.12411        2.91027
C         -1.89945        2.91795        2.35110
H         -2.40741        3.05029        3.29442
O         -0.30946        4.83720       -1.78563
O         -1.36388        6.06335       -0.29731
O          6.20335       -1.92386       -0.23062
O          4.55246       -2.54454       -1.54230
O         -3.11577       -3.86423        1.76557
O         -4.81547       -4.14989        0.40166
H         -0.00684        3.89875       -1.91647
H          3.57857       -2.37862       -1.66418
H         -2.29353       -3.31060        1.84451
C         -0.92851        4.97790       -0.61970
C          5.02804       -1.84272       -0.52094
C         -3.78262       -3.56691        0.65656
34
[Ni(L6)3]- mer B3P86/6-311+G(2df,2pd) water triplet
Ni         0.02604       -0.68097        0.08283
C         -3.31648       -3.00518        0.21729
C         -4.35090       -0.88703       -0.14891
C         -4.46143       -2.26159        0.04126
H         -5.43428       -2.73403        0.04986
C         -0.04209        2.85611        2.12905
C         -0.14271        3.71929       -0.09269
C         -0.11087        3.93885        1.28123
H         -0.01395        2.99654        3.20005
H         -0.13869        4.94669        1.67272
C          4.40865       -0.85763       -0.02267
C          3.40411       -0.86869       -2.18664
C          4.53911       -0.89822       -1.40764
H          3.47537       -0.89698       -3.26444
H          5.51956       -0.95081       -1.86122
N         -1.99959       -1.03234        0.01436
N         -0.04298        1.38711        0.25676
N          2.05912       -0.76700       -0.22623
C          2.14547       -0.80037       -1.57194
C         -0.00755        1.56002        1.59357
C         -2.06726       -2.36732        0.20140
S         -0.52719       -3.11858        0.40153
S          0.61390       -0.75185       -2.36875
S          0.08161        0.08267        2.48453
H         -3.37217       -4.07379        0.36717
C         -3.10057       -0.30568       -0.15562
H         -2.97328        0.75967       -0.29913
C          3.14890       -0.79098        0.53487
H          2.99713       -0.75185        1.60621
C         -0.10575        2.42592       -0.57046
H         -0.12159        2.20562       -1.63044
Cl         5.80824       -0.88913        1.00039
Cl        -0.22851        5.04993       -1.20110
Cl        -5.76325        0.09278       -0.37599
43
[Ni(L7)3]- fac B3P86/6-311+G(2df,2pd) water triplet
Ni        -0.00021        0.00203       -0.70583
S         -0.97752       -1.96063       -1.89629
S          2.18697        0.14064       -1.90141
S         -1.21875        1.82496       -1.89883
C         -0.09155       -2.70549       -0.61144
C          1.29129       -2.27618        1.22289
C          0.00628       -4.08680       -0.39787
C          1.42425       -3.63263        1.47633
C          0.76652       -4.54323        0.65490
H         -0.51033       -4.76720       -1.05980
H          2.03428       -3.96686        2.30356
H          0.85655       -5.60626        0.84052
N          0.53705       -1.83351        0.20550
C         -2.61071        0.02520        1.23207
C         -2.30321        1.42873       -0.61133
C         -3.85356        0.58379        1.48597
C         -3.55123        2.02919       -0.39792
C         -4.32142        1.60053        0.65938
H         -4.44370        0.22493        2.31722
H         -5.28927        2.04947        0.84456
N         -1.85564        0.45493        0.20975
C          2.38878        1.27696       -0.61341
C          1.32875        2.24851        1.22898
C          3.53434        2.05469       -0.39991
C          2.43567        3.04331        1.48280
C          3.55022        2.93690        0.65659
H          4.37984        1.95334       -1.06529
H          2.42132        3.73306        2.31473
H          4.42479        3.54775        0.84238
N          1.32105        1.37960        0.20659
H         -3.88789        2.81159       -1.06303
C          0.10301        2.34252        2.07570
H         -0.74390        2.69204        1.48426
H         -0.17244        1.36688        2.47550
H          0.25706        3.02852        2.90564
C         -2.07649       -1.08228        2.07833
H         -1.96584       -1.99337        1.48911
H         -1.08900       -0.83619        2.46807
H         -2.74116       -1.28640        2.91491
C          1.99335       -1.26276        2.06405
H          2.70540       -0.69655        1.46270
H          1.28880       -0.54324        2.48092
H          2.52724       -1.74101        2.88225
43
[Ni(L8)3]- fac B3P86/6-311+G(2df,2pd) water triplet
Ni         0.00189        0.00098       -1.21714
S          1.25027        1.71009       -2.40118
S         -2.09606        0.22096       -2.41526
S          0.85223       -1.93564       -2.40282
C          0.51768        2.67174       -1.17630
C         -0.92205        2.68789        0.63060
C          0.68968        4.06289       -1.06097
C         -0.80723        4.04979        0.79952
C          0.03272        4.74583       -0.07032
H          1.33653        4.57187       -1.76115
H         -1.35354        4.55693        1.57853
H          0.15453        5.81581        0.03333
N         -0.27181        1.99750       -0.31283
C          2.79421       -0.55748        0.62987
C          2.05344       -1.78898       -1.17903
C          3.91428       -1.34154        0.79523
C          3.17049       -2.63632       -1.06863
C          4.09236       -2.41489       -0.07827
H          4.62857       -1.12597        1.57367
H          4.95628       -3.05837        0.02194
N          1.86873       -0.77058       -0.31179
C         -2.56896       -0.89005       -1.18891
C         -1.87555       -2.12876        0.63443
C         -3.85832       -1.44142       -1.08238
C         -3.11226       -2.71269        0.79644
C         -4.12766       -2.34437       -0.08648
H         -4.61663       -1.14450       -1.79270
H         -3.28397       -3.43267        1.58047
H         -5.11465       -2.77653        0.01122
N         -1.59698       -1.22744       -0.31407
H          3.28481       -3.44873       -1.77196
C         -0.73774       -2.57223        1.52198
C          2.61751        0.66025        1.50390
C         -1.88319        1.92055        1.50577
F         -2.29154        2.65873        2.55094
F         -2.99287        1.57539        0.82803
F         -1.36229        0.80002        2.00089
F          1.38138        0.79185        1.97946
F          3.44466        0.62935        2.56173
F          2.90428        1.78896        0.82957
F         -0.00344       -1.56188        1.98059
F          0.09619       -3.40259        0.86879
F         -1.18573       -3.24977        2.59190
43
[Ni(L9)3]- mer B3P86/6-311+G(2df,2pd) water triplet
Ni        -0.15498       -0.55454        0.26122
C         -3.02780        0.27421       -0.76653
C         -3.95594       -2.00219        0.42404
C         -4.37559        0.00030       -0.84428
H         -2.61018        1.16384       -1.22053
C         -4.83163       -1.16720       -0.22939
H         -4.29406       -2.90813        0.90359
H         -5.04445        0.66916       -1.36468
C          0.62698        2.05923       -1.37591
C          0.39305        3.42678        0.97765
C          0.86305        3.41709       -1.38319
H          0.70958        1.46457       -2.27699
C          0.73800        4.09845       -0.17187
H          0.29347        3.94065        1.92158
H          1.13211        3.92535       -2.29693
C          2.74104       -1.07750        1.42096
C          4.01445       -1.56898        1.23147
H          2.44055       -0.62398        2.35709
C          3.35311       -2.18840       -0.99922
C          4.30870       -2.13197       -0.01134
H          4.74859       -1.51710        2.02148
H          3.56628       -2.62133       -1.96472
N         -2.16945       -0.52604       -0.13643
N          0.28961        1.39847       -0.27007
N          1.80813       -1.12656        0.47235
C          2.07648       -1.66763       -0.73328
C          0.16799        2.04222        0.90820
C         -2.59472       -1.65773        0.46247
S         -1.34335       -2.55765        1.22777
S          0.74546       -1.63992       -1.82702
S         -0.26727        1.02052        2.22600
C         -6.29723       -1.48410       -0.28486
C          5.69277       -2.65908       -0.25348
C          0.99791        5.57645       -0.14899
F          6.06079       -3.53655        0.69520
F          5.81381       -3.27961       -1.43151
F          6.60516       -1.67072       -0.23464
F          2.27445        5.85625       -0.46686
F          0.23138        6.22579       -1.04167
F          0.76236        6.12723        1.04615
F         -6.75180       -1.50119       -1.54950
F         -6.59369       -2.67040        0.25561
F         -7.02489       -0.56123        0.36969
43
[Ni(L10)3]- mer B3P86/6-311+G(2df,2pd) water triplet
Ni         0.08650       -0.21763       -0.16022
C          2.74112        0.60335        1.31168
C          4.00750       -1.40081       -0.09282
C          4.71305       -0.62027        0.80509
H          5.77082       -0.80782        0.94855
C         -0.98274        2.02206        1.81660
H         -1.09518        1.26639        2.58452
C         -1.12150        4.24282        0.98377
H         -1.35859        5.29099        1.12456
C         -2.62850       -0.71618       -1.68901
H         -2.27243       -0.08505       -2.49420
C         -3.39329       -2.28038        0.44814
C         -4.24005       -2.10586       -0.63182
H         -5.20862       -2.59219       -0.62562
N          2.04150       -0.13726        0.45338
N         -0.52986        1.59283        0.63998
N         -1.79622       -0.87322       -0.66094
C         -2.14212       -1.63011        0.39861
C         -0.35755        2.44612       -0.38726
C          2.63216       -1.12425       -0.24894
S          1.54511       -1.95983       -1.30560
S         -0.91856       -1.69844        1.62273
S          0.24033        1.68359       -1.82381
H          2.19247        1.37742        1.83404
C         -1.29317        3.34743        2.03676
H         -1.65917        3.67379        2.99959
C         -3.86848       -1.31823       -1.71903
H         -4.52716       -1.17791       -2.56396
C          4.08739        0.39687        1.52279
H          4.63394        1.00949        2.22519
C         -0.65217        3.81920       -0.24668
C         -0.46091        4.76272       -1.38643
C          4.66115       -2.49315       -0.87096
C         -3.77394       -3.11766        1.62284
H         -3.76667       -2.52918        2.54287
H         -3.06059       -3.93088        1.77233
H         -4.76687       -3.54598        1.49282
H         -1.05382        4.45813       -2.25151
H         -0.74727        5.77595       -1.10791
H          0.58037        4.77381       -1.71592
H          4.19290       -3.45766       -0.66305
H          4.55720       -2.32592       -1.94517
H          5.72127       -2.56325       -0.63126
43
[Ni(L11)3]- mer B3P86/6-311+G(2df,2pd) water triplet
Ni         0.01784       -0.51377       -0.11839
C          3.53382       -2.56870       -0.29537
C          4.39555       -0.41168        0.36712
C          4.59613       -1.75587        0.03175
H          5.60108       -2.16219        0.02967
C         -0.04976        3.22907       -1.75623
C         -0.11509        3.85787        0.57476
C         -0.09442        4.20104       -0.78153
H         -0.03510        3.49119       -2.80496
H         -0.11460        5.24592       -1.06963
C         -4.36017       -1.00608       -0.33544
C         -3.45939       -1.17562        1.89916
C         -4.53534       -1.19855        1.03961
H         -3.59151       -1.32261        2.96200
H         -5.53093       -1.36722        1.43385
N          2.05037       -0.74414        0.03172
N         -0.04393        1.55609       -0.07228
N         -2.01264       -0.77485        0.05996
C         -2.17506       -0.95815        1.38282
C         -0.02465        1.88023       -1.37741
C          2.23680       -2.03735       -0.29039
S          0.77358       -2.88506       -0.66567
S         -0.69730       -0.89596        2.28702
S          0.02805        0.51230       -2.44213
H          3.68595       -3.60696       -0.55524
C          3.08689        0.03479        0.34647
H          2.84786        1.06359        0.59247
C         -3.06173       -0.79585       -0.76372
H         -2.83644       -0.63196       -1.81191
C         -0.08801        2.50503        0.86408
H         -0.10716        2.14936        1.88858
C         -5.50982       -1.02595       -1.29361
H         -6.02958       -1.98564       -1.27016
H         -6.24508       -0.25744       -1.04797
H         -5.17312       -0.85296       -2.31492
C         -0.16540        4.89212        1.65531
H          0.69618        5.56066        1.60590
H         -1.05832        5.51407        1.56820
H         -0.17441        4.43007        2.64159
C          5.53011        0.49438        0.73027
H          6.05884        0.13340        1.61454
H          6.26194        0.55713       -0.07714
H          5.17636        1.50277        0.94092
43
[Ni(L12)3]- mer B3P86/6-311+G(2df,2pd) water triplet
Ni        -0.09448       -0.38090        0.17480
C         -2.97137        0.42824       -0.83413
C         -3.90130       -1.85189        0.31563
C         -4.31671        0.14880       -0.91740
H         -2.55464        1.32580       -1.27529
C         -4.80444       -1.02465       -0.32627
H         -4.23405       -2.76804        0.78536
H         -4.98062        0.82955       -1.43250
C          0.62184        2.26438       -1.43887
C          0.40024        3.61208        0.91066
C          0.83368        3.62529       -1.43577
H          0.70381        1.67833       -2.34655
C          0.72163        4.32730       -0.22856
H          0.30441        4.11315        1.86485
H          1.08335        4.13679       -2.35539
C          2.80638       -0.89813        1.32438
C          4.08370       -1.37401        1.12907
H          2.49872       -0.46220        2.26742
C          3.44663       -1.95767       -1.09568
C          4.42208       -1.92095       -0.11586
H          4.80949       -1.32222        1.92918
H          3.66392       -2.37078       -2.07180
N         -2.10655       -0.37509       -0.21274
N          0.31086        1.58257       -0.33560
N          1.87153       -0.93846        0.37418
C          2.16415       -1.45894       -0.83363
C          0.19603        2.22785        0.84109
C         -2.54299       -1.51120        0.36617
S         -1.28820       -2.42675        1.12962
S          0.83298       -1.43252       -1.94220
S         -0.20943        1.18939        2.16791
C         -6.26077       -1.36017       -0.38944
C          5.79991       -2.44588       -0.36865
C          0.94668        5.80560       -0.18242
H          5.89398       -2.85600       -1.37234
H          6.54242       -1.65467       -0.25035
H          6.05347       -3.22838        0.34845
H         -6.85395       -0.59875        0.12039
H         -6.60682       -1.39181       -1.42377
H         -6.47042       -2.32261        0.07339
H          0.81220        6.19937        0.82311
H          1.95580        6.05313       -0.51645
H          0.25576        6.32309       -0.85008
35
[Ni(L1)3H] [C] B3P86/6-311+G(2df,2pd) water 
Ni        -0.71300        0.20947       -0.32608
C          1.94456        2.85292        1.17204
C          2.29044        3.32574       -1.15861
C          2.56650        3.58706        0.18110
H          3.26922        4.36543        0.45020
C          3.01817       -2.64051       -1.08495
C          4.57789       -2.05158        0.65675
C          4.27290       -2.72545       -0.53272
H          2.77258       -3.15487       -2.00164
H          5.03189       -3.31902       -1.02506
C         -4.22859       -2.25106        0.67577
C         -4.73756        0.00440        0.01201
C         -5.15731       -1.23938        0.44180
H         -5.44110        0.80322       -0.17278
H         -6.21289       -1.42422        0.59762
N          0.78045        1.61456       -0.50107
N          2.36756       -1.24776        0.68607
N         -2.48333       -0.76760        0.04999
C         -3.37102        0.21970       -0.18278
C          2.01853       -1.87056       -0.46565
C          1.04624        1.85357        0.79588
S          0.16053        0.79035        1.85691
S         -2.60366        1.68473       -0.71207
S          0.42326       -1.75749       -1.07211
H          2.14250        3.03529        2.21822
C          1.38388        2.32825       -1.45330
H          1.12205        2.08074       -2.47458
C         -2.89440       -1.96452        0.46648
H         -2.11663       -2.70114        0.62930
C          3.58956       -1.31605        1.24381
H          3.71433       -0.76135        2.16228
H          1.64077       -0.68686        1.16550
H          2.76370        3.88426       -1.95294
H          5.55580       -2.10560        1.10898
H         -4.53183       -3.23213        1.01068
35
[Ni(L1)3H] [LC] B3P86/6-311+G(2df,2pd) water
Ni        -0.59042       -0.60054       -0.12217
C         -4.59690       -1.13518        0.12310
C         -4.60026        1.21911       -0.35549
C         -5.29050        0.04021       -0.08300
H         -6.37166        0.04346       -0.03177
C          0.75443        3.06925        0.89075
C          0.81901        3.34737       -1.49281
C          0.98526        3.86706       -0.21203
H          0.87730        3.44680        1.89566
H          1.29562        4.89509       -0.07833
C          5.18036       -0.18414        0.44291
C          3.93431       -1.66797       -0.98827
C          5.12806       -1.10413       -0.61114
H          3.88177       -2.37287       -1.80427
H          6.03440       -1.37064       -1.13805
N         -2.54894        0.03430       -0.21192
N          0.19610        1.25740       -0.55573
N          2.85745       -0.44336        0.69466
C          2.74506       -1.33278       -0.31997
C          0.35796        1.74666        0.68795
C         -3.20119       -1.11524        0.05133
S         -2.12044       -2.45432        0.27669
S          1.22583       -2.02339       -0.70335
S          0.03715        0.55399        1.91817
H         -5.11145       -2.06089        0.33742
C         -3.22216        1.16687       -0.40880
H         -2.62819        2.04891       -0.61338
C          4.01377        0.12603        1.07993
H          3.94480        0.81956        1.90462
C          0.41859        2.03266       -1.61822
H          0.26749        1.57546       -2.58770
H          1.99144       -0.19776        1.20621
H          6.10649        0.27329        0.75333
H         -5.11798        2.15227       -0.52107
H          0.99387        3.94897       -2.37249
35
[Ni(L1)3H] [LR] B3P86/6-311+G(2df,2pd) water
Ni        -0.51264       -0.09463       -0.57443
C          0.83935        3.60290        0.29630
C         -0.55016        3.23816        2.21973
C          0.31502        4.05111        1.49184
H          0.57813        5.03356        1.86151
C         -4.43256       -1.09187       -0.51553
C         -3.80917       -2.16441        1.54135
C         -4.77786       -1.83099        0.59798
H         -5.16715       -0.81919       -1.25964
H         -5.80295       -2.14973        0.73621
C          5.33594       -1.11658       -0.02787
C          3.49645       -2.46515        0.74523
C          4.84746       -2.26163        0.61299
H          3.10926       -3.34422        1.23808
H          5.53854       -2.99378        1.00844
N         -0.35364        1.55904        0.55640
N         -2.17649       -1.02501        0.24825
N          3.10870       -0.44172       -0.37061
C          2.58099       -1.52633        0.23883
C         -3.10279       -0.69279       -0.67263
C          0.48650        2.33098       -0.15792
S          1.02035        1.57262       -1.63031
S          0.88717       -1.73817        0.38659
S         -2.43405        0.24168       -1.97479
H          1.51304        4.21340       -0.28744
C         -0.85971        1.99391        1.71134
H         -1.52770        1.31710        2.22800
C          4.42779       -0.22055       -0.51274
H          4.69728        0.69180       -1.02388
C         -2.51503       -1.73707        1.32313
H         -1.71650       -1.96567        2.01795
H          2.44685        0.25754       -0.76677
H         -4.05181       -2.74110        2.42155
H         -0.97483        3.56277        3.15807
H          6.39301       -0.93535       -0.14233
35
[Ni(L1)3H] [R] B3P86/6-311+G(2df,2pd) water
Ni        -0.43592       -0.52079       -0.01181
C          4.18807       -1.76212        0.58793
C          5.45006       -0.28103       -0.83127
C          5.39338       -1.33416        0.08979
H          6.30601       -1.81670        0.41280
C         -4.34525       -1.51687        0.22268
C         -4.41012       -0.29964       -1.84782
C         -5.05849       -1.02844       -0.85291
H         -4.82712       -2.08305        1.00684
H         -6.12297       -1.21244       -0.92097
C         -0.61918        3.27992        2.09216
C          0.16698        3.46697       -0.16910
C         -0.16423        4.06039        1.03286
H          0.52237        4.05011       -1.00635
H         -0.06947        5.13214        1.14886
N          3.10537       -0.13840       -0.70795
N         -2.36027       -0.56103       -0.68270
N         -0.40820        1.34473        0.74004
C          0.03596        2.08290       -0.29296
C         -2.97117       -1.26846        0.28881
C          2.99022       -1.14890        0.18173
S          1.46310       -1.64903        0.78344
S          0.38766        1.13151       -1.71008
S         -1.87705       -1.77885        1.53451
H          4.13339       -2.57347        1.29815
C          4.27401        0.29785       -1.21134
H          4.20542        1.11400       -1.91532
C         -0.72759        1.91792        1.90026
H         -1.07910        1.25273        2.67845
C         -3.05265       -0.08832       -1.71885
H         -2.48424        0.47263       -2.45021
H          2.22817        0.31926       -1.03238
H         -4.94496        0.09358       -2.69962
H          6.38554        0.07175       -1.23598
H         -0.88508        3.71820        3.04268
44
[Ni(L2)3H] [C] B3P86/6-311+G(2df,2pd) water
Ni         0.59734       -0.20402        0.33114
C         -1.29298        3.36314        0.45706
C         -1.64493        2.70460        2.73933
C         -1.77795        3.63934        1.72315
H         -2.26180        4.58602        1.91642
C         -3.75222       -2.16710       -0.18732
C         -4.96978       -0.44909       -1.36847
C         -4.93408       -1.66018       -0.67733
H         -5.85048       -2.20966       -0.51880
C          3.43891       -2.69061       -1.91112
C          4.46593       -1.13326       -0.39541
C          4.57625       -2.12890       -1.35044
H          5.55531       -2.46768       -1.65798
N         -0.54401        1.24297        1.23378
N         -2.64812       -0.29822       -1.06522
N          2.09909       -1.27152       -0.56750
C          3.18588       -0.70424       -0.00264
C         -2.53742       -1.46471       -0.38091
C         -0.66919        2.12755        0.22571
S          0.00044        1.51666       -1.25576
S          2.75643        0.50933        1.14932
S         -1.00395       -1.99085        0.13758
C         -1.01363        1.51253        2.44905
H         -0.87149        0.74555        3.19902
C          2.21057       -2.22572       -1.48485
H          1.28119       -2.62012       -1.87630
C         -3.79081        0.21434       -1.54565
H         -3.70072        1.15655       -2.06547
H         -1.77202        0.22934       -1.23343
H         -2.01929        2.90023        3.73252
H         -5.89191       -0.04451       -1.75306
H          3.50570       -3.46831       -2.65634
C          5.69771       -0.53155        0.20519
C         -1.43654        4.37120       -0.64163
C         -3.76735       -3.47317        0.55929
F          6.81460       -1.08184       -0.29510
F          5.78956        0.79022       -0.02192
F          5.75495       -0.69791        1.53793
F         -0.25023        4.75498       -1.14171
F         -2.15733        3.90235       -1.67459
F         -2.05250        5.48382       -0.21820
F         -3.01034       -4.40760       -0.03311
F         -3.32869       -3.34592        1.81919
F         -5.00731       -3.97529        0.63392
44
[Ni(L2)3H] [LC] B3P86/6-311+G(2df,2pd) water
Ni         0.55735       -0.40556        0.12797
C          4.60655       -0.55710        0.19881
C          4.31253        1.39161        1.57358
C          5.14416        0.47472        0.94795
H          6.21699        0.56359        1.04295
C         -1.10574        3.27058        0.44454
C         -1.44050        2.55128        2.71120
C         -1.54118        3.52865        1.73206
H         -1.96211        4.49480        1.97093
C         -5.10767       -0.15936       -1.18173
C         -3.92629       -2.01067       -0.17948
C         -5.10462       -1.39767       -0.54014
H         -6.04289       -1.88402       -0.31675
N          2.42699        0.24834        0.70368
N         -0.47035        1.08096        1.12529
N         -2.76388       -0.19160       -1.08566
C         -2.68361       -1.39296       -0.45956
C         -0.56279        2.00934        0.15303
C          3.20891       -0.66120        0.08473
S          2.27897       -1.83401       -0.77819
S         -1.15065       -2.05482       -0.12033
S          0.02913        1.41517       -1.36774
C          2.94894        1.23730        1.42054
H          2.24596        1.91957        1.88133
C         -3.90159        0.42405       -1.44063
H         -3.78660        1.37894       -1.93145
C         -0.89357        1.33355        2.36149
H         -0.78476        0.53103        3.07922
H         -1.86708        0.27401       -1.31031
H         -6.02627        0.32772       -1.46602
H          4.71249        2.20263        2.16258
H         -1.77778        2.73261        3.72023
C          5.50816       -1.54286       -0.47610
C         -3.97622       -3.34139        0.52079
C         -1.21933        4.32363       -0.61514
F         -5.24059       -3.74603        0.70326
F         -3.40793       -3.30125        1.73353
F         -3.36107       -4.30738       -0.17582
F          5.30034       -2.80262       -0.05512
F          6.80235       -1.27351       -0.24633
F          5.35198       -1.55269       -1.81120
F         -0.02517        4.66593       -1.12633
F         -1.77029        5.44932       -0.14017
F         -1.98283        3.92828       -1.64788
44
[Ni(L2)3H] [LR] B3P86/6-311+G(2df,2pd) water
Ni        -0.49080       -0.07304       -0.46380
C          0.78595        3.52929        0.84255
C         -0.21296        2.70601        2.86581
C          0.45376        3.70627        2.17373
H          0.71764        4.62783        2.67214
C         -4.30323       -1.31489        0.14232
C         -3.24448       -2.71127        1.78563
C         -4.38925       -2.27177        1.13793
H         -5.35435       -2.67496        1.40977
C          5.38901       -0.66207       -1.06811
C          3.83856       -2.29754       -0.20185
C          5.11813       -1.92794       -0.54917
H          5.92587       -2.63287       -0.41695
N         -0.21208        1.37435        0.90767
N         -1.94485       -1.24712        0.44672
N          3.10026       -0.18071       -0.87719
C          2.76286       -1.39010       -0.36865
C         -3.04106       -0.80034       -0.20298
C          0.44016        2.32425        0.20953
S          0.73400        1.85009       -1.43240
S          1.13962       -1.73154        0.02437
S         -2.64953        0.39210       -1.39080
C         -0.53049        1.54786        2.18743
H         -1.05331        0.73089        2.66682
C          4.33999        0.19695       -1.22086
H          4.43262        1.19854       -1.61391
C         -2.03516       -2.16502        1.40433
H         -1.10518       -2.46455        1.87105
H          2.32750        0.49992       -1.02503
H         -3.29065       -3.45645        2.56486
H         -0.48014        2.82485        3.90462
H          6.38851       -0.36512       -1.34164
C         -5.54281       -0.83806       -0.54828
C          3.60011       -3.67554        0.35322
C          1.50530        4.61380        0.10006
F          1.74571        5.67533        0.88377
F          0.80366        5.06610       -0.95250
F          2.69605        4.21014       -0.37261
F          3.08370       -3.64558        1.58972
F          2.76572       -4.39578       -0.40951
F          4.74251       -4.37090        0.43273
F         -5.74757        0.48021       -0.38320
F         -6.64000       -1.45482       -0.08381
F         -5.51214       -1.06006       -1.87352
44
[Ni(L2)3H] [R] B3P86/6-311+G(2df,2pd) water
Ni        -0.42561       -0.27402       -0.36752
C          4.10328       -1.99999       -0.18083
C          5.45605       -0.19148       -1.03428
C          5.33272       -1.48091       -0.51758
H          6.21702       -2.08546       -0.37870
C         -4.41908       -0.94047       -0.46487
C         -4.31969        0.90497       -2.00149
C         -5.05327       -0.04966       -1.31250
H         -6.12578       -0.10085       -1.43520
C         -0.38693        2.52014        2.95529
C          0.45650        3.45738        0.91016
C          0.13929        3.59233        2.25044
H          0.30394        4.53848        2.74563
N          3.12515        0.01559       -0.85847
N         -2.33893        0.08015       -0.99700
N         -0.27845        1.20135        0.99330
C          0.23877        2.22063        0.28210
C         -3.02222       -0.86533       -0.31783
C          2.92905       -1.22596       -0.35351
S          1.35247       -1.75771        0.03104
S          0.54537        1.78560       -1.37117
S         -1.98657       -1.85009        0.65191
C          4.31383        0.53783       -1.19369
H          4.29094        1.54430       -1.58439
C         -0.58336        1.33276        2.28080
H         -0.99599        0.45645        2.76355
C         -2.95314        0.93501       -1.80784
H         -2.31616        1.65584       -2.30452
H          2.27938        0.60302       -1.00439
H         -4.79735        1.60659       -2.66802
H          6.41537        0.22207       -1.30001
H         -0.64066        2.60682        4.00068
C         -5.21721       -1.96524        0.27877
C          4.02632       -3.39668        0.37396
C          1.02290        4.61942        0.15265
F          2.24436        4.36212       -0.34402
F          1.14781        5.70492        0.93021
F          0.24991        4.97867       -0.88556
F          3.51368       -3.42584        1.61215
F          3.27743       -4.20810       -0.38580
F          5.24141       -3.95643        0.44931
F         -5.08576       -1.85077        1.61153
F         -6.52893       -1.86193        0.01565
F         -4.86338       -3.22348       -0.03631
44
[Ni(L3)3H] [C] B3P86/6-311+G(2df,2pd) water
Ni         0.92612       -0.95114       -0.12303
C         -2.33968       -1.84849        2.06397
C         -2.99095       -2.92472        0.02547
C         -3.24381       -2.61079        1.36176
H         -4.14865       -2.95913        1.84157
C         -1.55300        2.73761       -1.91057
C         -2.98462        3.40048       -0.09772
C         -2.58667        3.49821       -1.44252
H         -3.10172        4.17523       -2.11067
C          5.11336        0.35972       -0.00693
C          4.80344       -1.98890        0.36325
C          5.64253       -0.90588        0.26003
H          6.70934       -1.03275        0.38947
N         -0.95282       -1.73110        0.12557
N         -1.30028        1.80476        0.22946
N          2.93850       -0.56473       -0.06246
C          3.42532       -1.79834        0.19350
C         -0.87173        1.84500       -1.05709
C         -1.18393       -1.40739        1.41323
S          0.07616       -0.42136        2.08204
S          2.18980       -2.99742        0.28043
S          0.43131        0.89165       -1.58476
C         -1.82601       -2.46548       -0.55573
H         -1.58004       -2.68430       -1.58573
C          3.74699        0.48336       -0.16170
H          3.27872        1.43615       -0.37056
C         -2.31308        2.53759        0.71636
H         -2.54303        2.39773        1.76162
H         -0.80464        1.16741        0.88075
H          5.18900       -2.97561        0.57297
C          6.01442        1.53679       -0.14853
F          6.91753        1.60268        0.84653
F          6.72680        1.49835       -1.29371
F          5.34441        2.69689       -0.15197
H         -1.23979        2.79908       -2.94142
C         -4.11480        4.22908        0.41704
F         -5.25636        3.97301       -0.24322
F         -3.87358        5.54146        0.26272
F         -4.34855        4.01620        1.71551
H         -2.51225       -1.58524        3.09693
C         -3.94914       -3.76973       -0.74436
F         -5.22382       -3.39889       -0.53578
F         -3.73048       -3.71442       -2.06449
F         -3.87422       -5.06903       -0.39315
44
[Ni(L3)3H] [LC] B3P86/6-311+G(2df,2pd) water
Ni        -0.61938       -1.43499       -0.46787
C         -4.42197       -2.77554       -0.06612
C         -4.85025       -0.44576        0.29807
C         -5.30837       -1.76340        0.20775
H         -6.35785       -1.98564        0.35073
C          0.34973        1.72953        1.85771
C          0.10906        2.90851       -0.21345
C          0.35173        2.91521        1.16121
H          0.54691        3.84650        1.67577
C          5.05045       -0.61558        0.19481
C          3.94043       -1.50071       -1.74719
C          5.07737       -1.03530       -1.14854
H          5.99992       -0.98626       -1.71119
N         -2.65002       -1.18026       -0.16391
N         -0.13784        0.55654       -0.16367
N          2.77075       -1.15178        0.26234
C          2.72796       -1.56402       -1.03092
C          0.10117        0.54129        1.16314
C         -3.06860       -2.46109       -0.25321
S         -1.78789       -3.56084       -0.59716
S          1.28588       -2.15809       -1.69625
S          0.07410       -1.06058        1.82423
C         -3.50554       -0.20078        0.10511
H         -3.09874        0.79975        0.16233
C          3.87125       -0.68806        0.87621
H          3.75524       -0.39464        1.90814
C         -0.13387        1.70128       -0.83881
H         -0.32686        1.64063       -1.90128
H          1.89793       -1.21948        0.80946
H          0.54079        1.70454        2.92026
C          0.08068        4.18574       -0.98382
F         -1.08911        4.84050       -0.83764
F          1.03903        5.03573       -0.58077
F          0.24849        3.99108       -2.29872
H         -4.75138       -3.80137       -0.13979
C         -5.80775        0.65686        0.58795
F         -5.21881        1.85912        0.60038
F         -6.80091        0.71467       -0.32091
F         -6.41100        0.50319        1.78342
H          3.94461       -1.82187       -2.77735
C          6.28972       -0.10026        0.84883
F          6.79131        0.95686        0.19005
F          7.25937       -1.02950        0.86987
F          6.07487        0.28065        2.11144
44
[Ni(L3)3H] [LR] B3P86/6-311+G(2df,2pd) water
Ni         0.42780       -0.39568        1.40466
C         -0.89294        3.40257        1.10485
C          0.81982        3.45600       -0.56897
C         -0.18865        4.09923        0.15220
H         -0.41662        5.13973       -0.03799
C          4.37215       -1.19865        1.85986
C          4.15375       -1.95955       -0.40207
C          4.94093       -1.73437        0.73076
H          5.99470       -1.98066        0.71901
C         -5.12266       -1.14871       -0.59598
C         -3.13204       -2.32914       -1.24094
C         -4.47806       -2.13117       -1.36646
H         -5.04707       -2.73212       -2.06298
N          0.40154        1.46000        0.62346
N          2.26390       -1.11462        0.74342
N         -3.05372       -0.62641        0.37349
C         -2.37268       -1.55462       -0.33998
C          3.00481       -0.89013        1.85025
C         -0.58033        2.05694        1.32727
S         -1.33555        0.99838        2.47058
S         -0.69439       -1.77221       -0.16269
S          2.08662       -0.21388        3.14298
C          1.08516        2.12971       -0.29935
H          1.85711        1.58550       -0.82511
C         -4.37334       -0.40991        0.27153
H         -4.77880        0.36438        0.90495
C          2.81414       -1.63155       -0.35048
H          2.16009       -1.78431       -1.19860
H         -2.51505       -0.05358        1.05612
H         -1.67879        3.87378        1.67620
C          1.58879        4.20326       -1.60511
F          0.78509        4.70728       -2.56019
F          2.24908        5.25346       -1.08164
F          2.49707        3.43667       -2.22064
H         -2.62386       -3.07917       -1.82730
C         -6.59423       -0.93199       -0.72644
F         -7.02580        0.08304        0.02813
F         -6.94183       -0.66560       -1.99583
F         -7.28876       -2.02356       -0.36377
H          4.95909       -1.01380        2.74732
C          4.76542       -2.53973       -1.62967
F          5.75226       -1.76272       -2.11797
F          3.87675       -2.70815       -2.61653
F          5.32519       -3.74256       -1.39447
44
[Ni(L3)3H] [R] B3P86/6-311+G(2df,2pd) water
Ni        -0.42946       -0.65020        0.89221
C          4.27208       -0.86526        1.94977
C          5.40210       -0.95528       -0.16874
C          5.43434       -0.94778        1.23629
H          6.38123       -1.00556        1.75608
C         -4.29319       -1.16045        1.96414
C         -4.45587       -1.87499       -0.31884
C         -5.05469       -1.62411        0.91939
H         -6.11477       -1.79399        1.05606
C         -0.81393        3.43627       -0.53332
C         -0.08584        1.89905       -2.22063
C         -0.42929        3.17778       -1.85053
H         -0.39838        3.97909       -2.57705
N          3.06615       -0.79990       -0.06300
N         -2.36834       -1.19736        0.55626
N         -0.50799        1.15733        0.00333
C         -0.13084        0.88323       -1.25983
C         -2.92195       -0.94942        1.76213
C          3.02777       -0.78807        1.29070
S          1.56060       -0.67946        2.14998
S          0.25286       -0.78889       -1.50963
S         -1.77888       -0.37441        2.91689
C          4.19038       -0.88001       -0.78979
H          4.06466       -0.87988       -1.86181
C         -0.84173        2.39100        0.36683
H         -1.13625        2.52793        1.39823
C         -3.10219       -1.64471       -0.45605
H         -2.58042       -1.81475       -1.38831
H          2.15787       -0.75839       -0.56951
H          0.21742        1.67121       -3.23163
C         -1.19533        4.81841       -0.12354
F         -1.43215        4.91557        1.19018
F         -0.23372        5.71161       -0.42020
F         -2.30670        5.24341       -0.75496
H          4.28196       -0.85789        3.02893
C          6.66831       -1.05606       -0.95347
F          7.54368       -0.10087       -0.60144
F          6.45927       -0.94336       -2.26870
F          7.28585       -2.23168       -0.74688
H         -4.73265       -0.95817        2.92970
C         -5.27479       -2.37697       -1.45662
F         -5.88550       -3.54218       -1.16525
F         -6.25869       -1.51813       -1.78956
F         -4.54644       -2.58285       -2.56118
44
[Ni(L4)3H] [C] B3P86/6-311+G(2df,2pd) water
Ni         0.42954       -1.10822        0.03651
C         -3.31314       -1.50724        1.68557
C         -3.39319       -2.62783       -0.42763
C         -4.00927       -2.25695        0.77532
H         -5.02781       -2.55675        0.97717
C         -0.65959        2.98627       -1.87773
C         -1.47936        4.33023       -0.05686
C         -1.14233        4.17856       -1.41436
H         -1.26698        5.01068       -2.09231
C          4.59564       -0.39782       -0.16854
C          3.97855       -2.41504        0.99142
C          4.95096       -1.55136        0.54084
H          5.99366       -1.76009        0.73390
N         -1.40793       -1.50741        0.25808
N         -0.83026        2.09515        0.29208
N          2.31995       -0.99174        0.02902
C          2.64749       -2.10712        0.71816
C         -0.48761        1.89497       -1.00401
C         -1.98806       -1.10758        1.42316
S         -1.07002       -0.13713        2.49516
S          1.19364       -2.93408        1.12959
S          0.13033        0.41072       -1.56526
C         -2.08729       -2.22678       -0.63217
H         -1.56815       -2.49921       -1.54088
C          3.24984       -0.15494       -0.40278
H          2.92035        0.71885       -0.94790
C         -1.30893        3.24905        0.76689
H         -1.54999        3.27380        1.81967
H         -0.74961        1.30204        0.97159
H          4.22583       -3.30944        1.54400
H         -0.39654        2.85854       -2.91683
H         -3.76663       -1.19947        2.61602
C         -4.05359       -3.42047       -1.47228
O         -3.53947       -3.74789       -2.51918
O         -5.31075       -3.75689       -1.15224
H         -5.67392       -4.27345       -1.88529
C          5.57691        0.57082       -0.67923
O          5.29363        1.57117       -1.29956
O          6.83976        0.23553       -0.38680
H          7.42030        0.91728       -0.75338
C         -2.00797        5.57707        0.52557
O         -2.30738        5.70923        1.68898
O         -2.12156        6.55401       -0.37752
H         -2.47123        7.33866        0.06849
44
[Ni(L4)3H] [LC] B3P86/6-311+G(2df,2pd) water
Ni        -0.61971       -1.18407       -0.39586
C         -4.40586       -2.58832       -0.01734
C         -4.88539       -0.25772        0.31484
C         -5.31414       -1.58850        0.23333
H         -6.36022       -1.82470        0.36872
C          0.31550        2.11363        1.75397
C          0.08419        3.17246       -0.38913
C          0.32459        3.25519        0.98634
H          0.51872        4.21589        1.44191
C          5.17981       -0.56249        0.30453
C          4.01304       -1.44871       -1.60756
C          5.17774       -1.03889       -1.02007
H          6.10441       -1.07539       -1.57470
N         -2.65759       -0.96118       -0.10509
N         -0.17558        0.82213       -0.19580
N          2.86140       -0.94040        0.37702
C          2.79452       -1.40190       -0.90111
C          0.06449        0.88684        1.13284
C         -3.05656       -2.25314       -0.19066
S         -1.75239       -3.32703       -0.51247
S          1.32373       -1.92565       -1.56819
S          0.03242       -0.67274        1.88467
C         -3.53288        0.00004        0.13846
H         -3.15625        1.01297        0.19816
C          3.98511       -0.53225        0.97408
H          3.89800       -0.18889        1.99439
C         -0.16473        1.92198       -0.93459
H         -0.36083        1.81255       -1.99299
H          1.98174       -0.92391        0.92354
H          0.50208        2.15107        2.81708
H         -4.71472       -3.62124       -0.08308
H          3.99989       -1.81124       -2.62407
C          0.07893        4.34114       -1.28245
O         -0.12266        4.29115       -2.47514
O          0.32326        5.48999       -0.63954
H          0.30315        6.20467       -1.29156
C          6.38789       -0.09934        1.01031
O          6.39412        0.31643        2.14524
O          7.48589       -0.18903        0.25561
H          8.23693        0.12949        0.77652
C         -5.78838        0.86867        0.57654
O         -5.44217        2.02779        0.64929
O         -7.06552        0.49075        0.73209
H         -7.58946        1.28679        0.89866
44
[Ni(L4)3H] [LR] B3P86/6-311+G(2df,2pd) water
Ni         0.46931       -0.29123        1.26462
C         -0.94073        3.45598        0.77785
C          0.71280        3.44158       -0.96295
C         -0.28438        4.10613       -0.24064
H         -0.53563        5.12851       -0.48501
C          4.44695       -0.99058        1.60338
C          4.15255       -1.90652       -0.59783
C          4.97881       -1.59033        0.48771
H          6.03432       -1.81926        0.44378
C         -5.12816       -1.21572       -0.56029
C         -3.13503       -2.42335       -1.16586
C         -4.48410       -2.23347       -1.28692
H         -5.06170       -2.86677       -1.94492
N          0.37312        1.50649        0.36410
N          2.28858       -1.01998        0.57592
N         -3.04389       -0.64218        0.36363
C         -2.36705       -1.60507       -0.31468
C          3.07544       -0.70695        1.63426
C         -0.59481        2.13313        1.07041
S         -1.27839        1.13754        2.30694
S         -0.68676       -1.80459       -0.14501
S          2.19790        0.03913        2.91171
C          1.00663        2.13166       -0.61693
H          1.77297        1.58026       -1.14512
C         -4.36001       -0.43582        0.26409
H         -4.77373        0.36510        0.85902
C          2.80369       -1.59582       -0.49899
H          2.12709       -1.82273       -1.31307
H         -2.49708       -0.03303        1.00471
H         -1.71389        3.94677        1.35032
H         -2.63051       -3.19990       -1.72026
H          5.06595       -0.73603        2.45112
C          4.63901       -2.54577       -1.82600
O          3.94421       -2.82912       -2.77748
O          5.95621       -2.79435       -1.79982
H          6.19407       -3.21225       -2.63934
C         -6.57466       -0.94134       -0.63405
O         -7.13255       -0.06858       -0.01136
O         -7.20873       -1.76715       -1.46997
H         -8.14802       -1.53352       -1.47064
C          1.46488        4.06198       -2.06374
O          2.33227        3.50708       -2.70064
O          1.09306        5.32644       -2.30118
H          1.63033        5.66077       -3.03317
44
[Ni(L4)3H] [R] B3P86/6-311+G(2df,2pd) water
Ni        -0.42615       -0.65806        0.71950
C          4.26865       -0.94806        1.80697
C          5.41974       -0.89951       -0.30786
C          5.43695       -0.98159        1.09664
H          6.38126       -1.07201        1.61419
C         -4.29624       -1.24405        1.74399
C         -4.46364       -1.76688       -0.59621
C         -5.05794       -1.61857        0.66373
H         -6.11708       -1.79925        0.78238
C         -0.79593        3.54316       -0.36061
C         -0.06107        2.14378       -2.16868
C         -0.40560        3.38822       -1.69494
H         -0.37531        4.24741       -2.34992
N          3.07564       -0.75706       -0.20752
N         -2.36774       -1.16488        0.33643
N         -0.49362        1.21845       -0.01291
C         -0.10985        1.05149       -1.29741
C         -2.92552       -1.01695        1.56231
C          3.02914       -0.83147        1.14787
S          1.55352       -0.78083        1.99571
S          0.27012       -0.59175       -1.68320
S         -1.78511       -0.53984        2.75820
C          4.20170       -0.78775       -0.92554
H          4.09673       -0.72097       -1.99842
C         -0.82452        2.41554        0.44610
H         -1.12482        2.48031        1.48360
C         -3.10171       -1.52419       -0.70391
H         -2.59052       -1.61988       -1.65329
H          2.17150       -0.67832       -0.71425
H          0.24498        1.99899       -3.19421
H          4.27076       -1.01028        2.88455
H         -4.73458       -1.12256        2.72368
C          6.63019       -0.92690       -1.14848
O          6.62107       -0.85083       -2.35470
O          7.74877       -1.04595       -0.42895
H          8.50041       -1.05750       -1.03870
C         -5.20592       -2.16226       -1.79861
O         -4.71563       -2.30081       -2.89810
O         -6.51147       -2.36114       -1.56575
H         -6.92441       -2.61535       -2.40288
C         -1.17941        4.83617        0.22588
O         -1.51477        4.99436        1.37837
O         -1.12184        5.84470       -0.65337
H         -1.38619        6.65412       -0.19374
44
[Ni(L5)3H] [C] B3P86/6-311+G(2df,2pd) water
Ni         0.64332        0.00218        0.46302
C         -1.57924        3.43911        0.31895
C         -1.50830        2.79859        2.64040
C         -1.91357        3.67158        1.64504
H         -2.48635        4.55304        1.89527
C         -3.16151       -2.68166       -0.16775
C         -4.10036       -1.74221       -2.19975
C         -4.11706       -2.67662       -1.17104
H         -4.89731       -3.42259       -1.14107
C          3.28224       -2.99547       -0.90897
C          4.36875       -0.92382       -0.30973
C          4.42851       -2.23136       -0.78736
H          5.38803       -2.64434       -1.06340
N         -0.45983        1.45069        0.98996
N         -2.17016       -0.82987       -1.22176
N          2.00757       -1.18954       -0.07950
C          3.10813       -0.41570        0.04148
C         -2.12069       -1.71055       -0.19151
C         -0.84637        2.27305       -0.02167
S         -0.43302        1.74488       -1.60376
S          2.59280        1.11951        0.63248
S         -0.84524       -1.59574        0.93623
C         -0.77364        1.69745        2.26290
H         -0.41395        0.97863        2.98668
C          2.07335       -2.43227       -0.53950
H          1.13821       -2.97250       -0.59901
C         -3.09559       -0.81608       -2.18715
H         -2.98154       -0.03562       -2.92581
H         -1.44127       -0.07700       -1.27134
H         -1.74814        2.96778        3.67884
H         -4.84701       -1.73702       -2.97735
H          3.31804       -4.00886       -1.27816
C         -3.25685       -3.69378        0.90813
O         -2.57840       -3.72710        1.90535
O         -4.21218       -4.60333        0.66451
H         -4.22753       -5.21625        1.41286
C          5.57800       -0.09885       -0.17274
O          5.59835        1.03418        0.25034
O          6.68970       -0.73653       -0.56930
H          7.43413       -0.13144       -0.44451
C         -1.97967        4.44532       -0.69037
O         -1.38194        4.72115       -1.70161
O         -3.11091        5.08185       -0.33825
H         -3.27766        5.76572       -1.00235
44
[Ni(L5)3H] [LC] B3P86/6-311+G(2df,2pd) water
Ni         0.56137       -0.45482        0.10073
C          4.62782       -0.71220        0.09991
C          4.38564        1.29245        1.42745
C          5.18479        0.34414        0.81981
H          6.26001        0.41316        0.89710
C         -0.98271        3.30343        0.24476
C         -1.30612        2.69283        2.55828
C         -1.38731        3.62263        1.53906
H         -1.77076        4.61270        1.73782
C         -5.06626       -0.16107       -1.18269
C         -3.96852       -2.01002       -0.05803
C         -5.11607       -1.35208       -0.46559
H         -6.07397       -1.78829       -0.22253
N          2.46588        0.16091        0.61662
N         -0.40824        1.12078        1.02685
N         -2.72749       -0.28374       -1.05330
C         -2.69545       -1.45103       -0.35441
C         -0.48702        2.00518        0.00715
C          3.21973       -0.78910        0.01120
S          2.22194       -1.94851       -0.78530
S         -1.17501       -2.09126        0.06448
S          0.06674        1.28879       -1.47219
C          3.01443        1.15807        1.29384
H          2.33000        1.86817        1.74131
C         -3.83196        0.35214       -1.46399
H         -3.66983        1.26649       -2.01572
C         -0.80226        1.44177        2.25326
H         -0.70637        0.66896        3.00531
H         -1.81299        0.13888       -1.28920
H         -5.96050        0.34446       -1.50952
H          4.80688        2.11331        1.98762
H         -1.62105        2.92840        3.56353
C         -4.10483       -3.30046        0.65919
O         -3.26371       -4.16114        0.72585
O         -5.31204       -3.42754        1.22911
H         -5.35422       -4.30490        1.63527
C          5.50564       -1.70647       -0.53963
O          5.14363       -2.66298       -1.18482
O          6.81128       -1.44882       -0.33591
H          7.31251       -2.14339       -0.78481
C         -1.08063        4.30759       -0.83091
O         -0.77578        4.13329       -1.98724
O         -1.55937        5.48437       -0.39312
H         -1.59340        6.08279       -1.15232
44
[Ni(L5)3H] [LR] B3P86/6-311+G(2df,2pd) water
Ni        -0.49420       -0.04648       -0.49799
C          0.80754        3.57837        0.76625
C         -0.25409        2.78661        2.78637
C          0.43531        3.76520        2.09579
H          0.69337        4.69298        2.58472
C         -4.37038       -1.21880       -0.00132
C         -3.36698       -2.60150        1.70645
C         -4.48066       -2.16489        1.01656
H         -5.45709       -2.55701        1.26093
C          5.35328       -0.75663       -0.88474
C          3.76844       -2.41248       -0.08038
C          5.06036       -2.02574       -0.39971
H          5.85960       -2.73807       -0.25920
N         -0.21444        1.42428        0.84914
N         -2.01289       -1.16952        0.38491
N          3.06258       -0.27407       -0.74814
C          2.69937       -1.48957       -0.25944
C         -3.08640       -0.71592       -0.30808
C          0.46689        2.35743        0.14649
S          0.78913        1.81237       -1.46559
S          1.05157       -1.77203        0.06451
S         -2.61163        0.46021       -1.47715
C         -0.56426        1.61970        2.11394
H         -1.10790        0.81427        2.59051
C          4.30773        0.10710       -1.05258
H          4.41051        1.11453       -1.42889
C         -2.13984       -2.06992        1.34952
H         -1.22566       -2.37174        1.84588
H          2.29735        0.40749       -0.92103
H         -3.44107       -3.33345        2.49624
H         -0.54760        2.92204        3.81618
H          6.36070       -0.45721       -1.12468
C          3.54654       -3.77849        0.45077
O          2.52775       -4.19031        0.94691
O          4.64084       -4.54674        0.33001
H          4.43326       -5.40888        0.71675
C          1.53467        4.64484        0.05135
O          1.86205        4.62277       -1.11153
O          1.81192        5.69536        0.84358
H          2.27883        6.34747        0.30303
C         -5.57428       -0.77663       -0.72530
O         -5.60137        0.00810       -1.64487
O         -6.69795       -1.34990       -0.25582
H         -7.43362       -1.01120       -0.78432
44
[Ni(L5)3H] [R] B3P86/6-311+G(2df,2pd) water
Ni        -0.44989       -0.35374       -0.38842
C          4.13079       -1.96630       -0.12029
C          5.41512       -0.04696       -0.86246
C          5.34249       -1.34210       -0.35962
H          6.25270       -1.88800       -0.15800
C         -4.46403       -1.03913       -0.29952
C         -4.42370        0.84184       -1.81640
C         -5.12353       -0.11982       -1.11427
H         -6.19994       -0.16923       -1.19060
C         -0.28378        2.44240        2.92846
C          0.45704        3.40721        0.84075
C          0.19292        3.51854        2.20476
H          0.36696        4.46535        2.69441
N          3.06935       -0.00392       -0.84669
N         -2.40216       -0.00322       -0.91261
N         -0.24478        1.13174        0.95758
C          0.22607        2.16163        0.22045
C         -3.05551       -0.96428       -0.21574
C          2.91871       -1.26375       -0.36238
S          1.34476       -1.84487       -0.05151
S          0.45655        1.69453       -1.43446
S         -1.94951       -1.94390        0.67296
C          4.23625        0.60147       -1.09958
H          4.16851        1.60697       -1.48843
C         -0.49220        1.25329        2.25502
H         -0.86905        0.36825        2.75174
C         -3.04646        0.86358       -1.67956
H         -2.42826        1.59091       -2.19132
H          2.19919        0.53225       -1.03497
H         -4.92568        1.55635       -2.45092
H          6.35898        0.43499       -1.05997
H         -0.49158        2.51992        3.98481
C         -5.23586       -2.05168        0.43962
O         -4.77792       -2.89543        1.17504
O         -6.56026       -1.95491        0.21816
H         -6.98773       -2.65053        0.73641
C          4.13936       -3.37140        0.35560
O          3.25620       -4.17535        0.19425
O          5.28434       -3.67497        0.98356
H          5.25004       -4.61269        1.22044
C          0.96590        4.57361        0.09377
O          1.20745        4.60701       -1.08964
O          1.14573        5.64778        0.88229
H          1.47547        6.36359        0.32159
35
[Ni(L6)3H] [C] B3P86/6-311+G(2df,2pd) water
Ni         0.84903       -0.72215       -0.24406
C         -2.29264       -2.08594        1.88269
C         -2.81716       -3.14035       -0.19306
C         -3.11238       -2.91506        1.14673
H         -3.97377       -3.38459        1.60117
C         -2.05451        2.77497       -1.76673
C         -3.49663        3.21022        0.09818
C         -3.14751        3.41200       -1.24349
H         -1.77679        2.91880       -2.79983
H         -3.74494        4.06794       -1.86127
C          4.82686        1.11600        0.06600
C          4.83229       -1.27144        0.15208
C          5.52582       -0.08057        0.18632
H          5.35093       -2.21455        0.24415
H          6.60069       -0.07249        0.30457
N         -0.92725       -1.73764       -0.03693
N         -1.66233        1.76925        0.31155
N          2.79779       -0.06939       -0.11595
C          3.44316       -1.24649       -0.00518
C         -1.26824        1.91656       -0.97411
C         -1.19147       -1.49671        1.26025
S         -0.03847       -0.41224        1.98485
S          2.36816       -2.60378       -0.07847
S          0.12488        1.13553       -1.57267
H         -2.49613       -1.89006        2.92532
C         -1.71174       -2.53558       -0.75661
H         -1.44734       -2.69139       -1.79381
C          3.45531        1.08493       -0.08462
H          2.86951        1.98922       -0.18633
C         -2.73070        2.37504        0.85873
H         -2.92623        2.16272        1.89878
Cl         5.65787        2.63448        0.09979
Cl        -4.86490        3.99677        0.78449
Cl        -3.81814       -4.17042       -1.15682
H         -1.09431        1.14722        0.92080
35
[Ni(L6)3H] [LC] B3P86/6-311+G(2df,2pd) water
Ni        -0.61796       -1.06806       -0.30405
C         -4.49039       -2.22242        0.01830
C         -4.83216        0.12769        0.26877
C         -5.34937       -1.16246        0.21299
H         -6.41273       -1.32687        0.32127
C          0.39291        2.32704        1.63934
C          0.22049        3.25064       -0.55495
C          0.44370        3.42438        0.80643
H          0.56318        2.42974        2.70106
H          0.65434        4.40818        1.20242
C          5.15218       -0.42839        0.34693
C          3.98414       -1.45893       -1.47550
C          5.15297       -0.99349       -0.93483
H          3.97022       -1.89177       -2.46421
H          6.07624       -1.05580       -1.49379
N         -2.65322       -0.71239       -0.06060
N         -0.09621        0.93547       -0.23023
N          2.84840       -0.82925        0.47276
C          2.77417       -1.38082       -0.76022
C          0.12155        1.07248        1.09069
C         -3.12096       -1.97420       -0.12059
S         -1.86438       -3.13982       -0.37200
S          1.29794       -1.98541       -1.37025
S          0.03519       -0.44292        1.94355
H         -4.86490       -3.23459       -0.02890
C         -3.47245        0.31709        0.12817
H         -3.03227        1.30490        0.16682
C          3.97509       -0.35823        1.03464
H          3.88402        0.05683        2.02672
C         -0.05032        1.98824       -1.04310
H         -0.23403        1.81492       -2.09490
Cl         6.60382        0.16868        1.05231
Cl         0.27680        4.59711       -1.63859
Cl        -5.87329        1.48966        0.51049
H          1.97224       -0.78091        1.02886
35
[Ni(L6)3H] [LR] B3P86/6-311+G(2df,2pd) water
Ni         0.47908       -0.24754        1.09715
C         -0.89075        3.50037        0.54551
C          0.72883        3.42568       -1.20623
C         -0.24403        4.12449       -0.49943
H         -0.48650        5.14306       -0.76915
C          4.44510       -1.02387        1.34781
C          4.08794       -1.92559       -0.83444
C          4.94811       -1.63322        0.21897
H          5.09127       -0.78373        2.17951
H          5.99812       -1.88202        0.14832
C         -5.16921       -1.15933       -0.52332
C         -3.21928       -2.40613       -1.14620
C         -4.57217       -2.21040       -1.23029
H         -2.74589       -3.21110       -1.68757
H         -5.18135       -2.86251       -1.84056
N          0.39431        1.53662        0.16322
N          2.27558       -1.01347        0.36984
N         -3.05622       -0.57288        0.30043
C         -2.41473       -1.56352       -0.35629
C          3.08223       -0.71596        1.40770
C         -0.55334        2.18381        0.86599
S         -1.23226        1.22011        2.14307
S         -0.72266       -1.77981       -0.23851
S          2.23656        0.05068        2.71036
H         -1.65071        4.01686        1.11329
C          1.02670        2.12740       -0.84754
H          1.77839        1.55130       -1.36967
C         -4.37986       -0.34957        0.24179
H         -4.75526        0.48100        0.82008
C          2.75145       -1.60023       -0.72523
H          2.04879       -1.81184       -1.52069
Cl        -6.86568       -0.88414       -0.61103
Cl         4.67513       -2.68995       -2.27210
Cl         1.56757        4.16724       -2.52430
H         -2.48447        0.05534        0.90657
35
[Ni(L6)3H] [R] B3P86/6-311+G(2df,2pd) water
Ni         0.44418       -0.64356       -0.56475
C         -4.22239       -1.17571       -1.61052
C         -5.38910       -0.84179        0.45650
C         -5.40157       -1.11874       -0.91629
H         -6.34206       -1.28643       -1.42243
C          4.32685       -1.32223       -1.46433
C          4.46508       -1.57010        0.90776
C          5.08214       -1.57254       -0.33936
H          4.78124       -1.31721       -2.44437
H          6.14259       -1.76846       -0.42052
C          0.69059        3.64619        0.03274
C         -0.02967        2.45686        1.97399
C          0.28644        3.65198        1.36314
H         -0.34707        2.43013        3.00608
H          0.22232        4.58357        1.90814
N         -3.05319       -0.69777        0.35999
N          2.39286       -1.07949       -0.10154
N          0.46040        1.30334       -0.04426
C          0.06363        1.27282        1.23990
C          2.95722       -1.07446       -1.32508
C         -2.99122       -0.95879       -0.96342
S         -1.50280       -1.01825       -1.80845
S         -0.27993       -0.33456        1.81234
S          1.81988       -0.74015       -2.58712
H         -4.21807       -1.38822       -2.66887
C         -4.18943       -0.63441        1.07446
H         -4.08635       -0.41682        2.12666
C          0.76838        2.44793       -0.64707
H          1.08132        2.39257       -1.68109
C          3.11149       -1.31760        0.99148
H          2.58456       -1.30110        1.93671
Cl         1.09710        5.12048       -0.77490
Cl         5.37587       -1.88180        2.34690
Cl        -6.85345       -0.76174        1.35712
H         -2.15298       -0.54808        0.86645
44
[Ni(L9)3H] [C] B3P86/6-311+G(2df,2pd) water
Ni        -0.91383        0.36538       -0.44647
C         -4.94448        0.58889       -0.33350
C         -4.70316       -1.66521        0.48207
C         -5.50498       -0.57969        0.13118
C          2.47314       -3.00168       -0.50459
C          3.93801       -2.42123        1.32370
C          3.63816       -3.18756        0.18727
C          2.46383        2.99848       -1.43272
C          1.95013        2.84780        0.91388
C          2.69901        3.37930       -0.11304
N         -2.78766       -0.39627       -0.10291
N          1.88191       -1.32009        1.02061
N          0.72793        1.56725       -0.68385
C          0.95380        1.92219        0.59358
C          1.54561       -2.02648       -0.08355
C         -3.55047        0.65944       -0.44737
S         -2.62456        2.00791       -1.00394
S         -0.09785        1.10772        1.71043
S          0.07139       -1.77408       -0.89427
C         -3.33920       -1.52165        0.34623
H         -2.65681       -2.32345        0.59714
C          1.46005        2.08481       -1.67001
H          1.22686        1.75191       -2.67244
C          3.02443       -1.48856        1.71153
H          3.15528       -0.84830        2.57064
H          1.20886       -0.60396        1.35327
H          3.04310        3.39942       -2.25081
H          4.85224       -2.55345        1.88035
H         -5.12486       -2.58916        0.84792
H         -5.55337        1.43670       -0.60752
C         -6.99565       -0.71754        0.25756
F         -7.47084       -1.65962       -0.57467
F         -7.64568        0.41650       -0.01958
F         -7.35086       -1.08641        1.49880
H          2.24116       -3.58523       -1.38153
C          4.63895       -4.21912       -0.26167
F          5.81269       -3.64666       -0.56499
F          4.23241       -4.89499       -1.33676
F          4.87681       -5.11127        0.71005
H          2.11985        3.12773        1.94226
C          3.77408        4.39165        0.16453
F          3.98398        4.57575        1.47089
F          3.46184        5.58883       -0.35946
F          4.94502        4.02600       -0.37994
44
[Ni(L9)3H] [LC] B3P86/6-311+G(2df,2pd) water
Ni        -0.67657       -1.00971       -0.07242
C         -4.63869       -1.80544        0.11636
C         -4.79697        0.52036       -0.48904
C         -5.40080       -0.69553       -0.17043
C          0.45259        2.74447        0.89671
C          0.62676        2.96343       -1.49379
C          0.71024        3.51356       -0.21662
C          5.03807       -0.53857        1.11161
C          3.96430       -2.01785       -0.46526
C          5.10063       -1.47356        0.06714
N         -2.67297       -0.50317       -0.22940
N          0.02345        0.88187       -0.52924
N          2.69700       -0.74660        1.04471
C          2.69901       -1.64462        0.03265
C          0.10926        1.40305        0.70791
C         -3.24380       -1.68415        0.07741
S         -2.08865       -2.92850        0.39461
S          1.25273       -2.31369       -0.56635
S         -0.22536        0.24014        1.95394
C         -3.41965        0.56462       -0.50347
H         -2.89019        1.47802       -0.74092
C          3.80433       -0.19862        1.57773
H          3.64404        0.50522        2.38018
C          0.27470        1.63504       -1.60009
H          0.18729        1.15150       -2.56380
H          1.77697       -0.48047        1.44166
H          5.92401       -0.09874        1.54144
H         -5.37728        1.40176       -0.71652
H          0.82361        3.55001       -2.37851
H         -5.09232       -2.75249        0.36549
C         -6.90118       -0.77076       -0.15841
F         -7.43278        0.15438        0.65674
F         -7.35629       -1.96091        0.24366
F         -7.41094       -0.54437       -1.38104
H          4.00809       -2.73297       -1.27156
C          6.45575       -1.86126       -0.46265
F          7.10027       -0.79440       -0.95630
F          6.38595       -2.77238       -1.43369
F          7.22391       -2.36795        0.51198
H          0.51323        3.15373        1.89354
C          1.11260        4.95453       -0.07230
F          0.40760        5.74716       -0.89289
F          2.40824        5.13064       -0.38272
F          0.93980        5.41367        1.17053
44
[Ni(L9)3H] [LR] B3P86/6-311+G(2df,2pd) water
Ni         0.58045       -0.22223        1.05492
C         -0.72405        3.55816        0.57441
C          0.57023        3.33743       -1.44313
C         -0.23965        4.09410       -0.59842
C          4.49126       -1.18998        0.71040
C          3.75709       -2.13579       -1.37901
C          4.77012       -1.85131       -0.46466
C         -5.31136       -1.00555        0.54283
C         -3.52459       -2.33600       -0.38592
C         -4.86058       -2.09698       -0.21419
N          0.40353        1.52246        0.07118
N          2.19611       -1.09473        0.07367
N         -3.05860       -0.44555        0.92103
C         -2.57112       -1.47946        0.20151
C          3.16710       -0.81324        0.96434
C         -0.38361        2.24021        0.89278
S         -0.87229        1.36930        2.31021
S         -0.89867       -1.74380        0.00335
S          2.57920        0.02606        2.35652
C          0.86849        2.04787       -1.06176
H          1.49651        1.40994       -1.66872
C         -4.36804       -0.19594        1.10034
H         -4.60517        0.66902        1.70121
C          2.47751       -1.73361       -1.06082
H          1.64592       -1.92625       -1.72618
H         -2.36962        0.19014        1.37491
H          3.95464       -2.65614       -2.30394
H          0.96266        3.74004       -2.36459
H         -6.36057       -0.80112        0.68629
H         -3.17428       -3.17377       -0.96809
C         -5.88615       -3.00908       -0.83370
F         -5.33517       -3.98443       -1.55709
F         -6.64516       -3.58585        0.10898
F         -6.71171       -2.32602       -1.63883
H          5.26460       -0.96277        1.42821
C          6.17870       -2.25530       -0.79723
F          6.68220       -1.49621       -1.78590
F          7.00724       -2.14176        0.24505
F          6.24031       -3.52757       -1.21849
H         -1.35114        4.12981        1.24135
C         -0.60057        5.49575       -1.00208
F          0.47173        6.17782       -1.43022
F         -1.14311        6.19453       -0.00048
F         -1.48854        5.49792       -2.01135
44
[Ni(L9)3H] [R] B3P86/6-311+G(2df,2pd) water
Ni         0.39230       -0.85161       -0.03569
C         -4.32591       -1.69844       -0.43597
C         -5.37616       -0.41116        1.31494
C         -5.45139       -1.29943        0.23190
C          4.21350       -1.93206       -0.78755
C          4.52740       -1.04922        1.43197
C          5.03804       -1.63554        0.27400
C          0.66824        3.21739       -1.54733
C          0.07538        3.08517        0.78237
C          0.34852        3.83559       -0.34027
N         -3.04509       -0.36705        1.00769
N          2.37086       -1.06384        0.44793
N          0.43843        1.10909       -0.49250
C          0.12636        1.69216        0.67758
C          2.84976       -1.63215       -0.67529
C         -3.06070       -1.21814       -0.04065
S         -1.63581       -1.68977       -0.85481
S         -0.17575        0.55678        1.95612
S          1.63175       -1.91067       -1.86775
C         -4.14072        0.03537        1.67594
H         -3.96983        0.71722        2.49526
C          0.70207        1.84031       -1.57439
H          0.94785        1.29397       -2.47516
C          3.17678       -0.77919        1.46930
H          2.71022       -0.32059        2.33145
H         -2.11781       -0.01505        1.32542
H          5.15881       -0.80934        2.27418
H         -6.25284       -0.08750        1.85322
H          0.88884        3.78763       -2.43712
H          4.59502       -2.38408       -1.69021
C          6.50725       -1.94358        0.21287
F          6.88192       -2.44581       -0.96726
F          6.85849       -2.83688        1.15306
F          7.24807       -0.84479        0.43014
H         -4.37946       -2.38184       -1.26892
C         -6.80802       -1.80033       -0.18807
F         -7.45262       -2.36370        0.84286
F         -6.74085       -2.70660       -1.16389
F         -7.57517       -0.79187       -0.62707
H         -0.17281        3.54813        1.72511
C          0.28389        5.33612       -0.29137
F          1.38351        5.89340       -0.82037
F         -0.76211        5.80098       -0.99562
F          0.15981        5.80535        0.95340
44
[Ni(L10)3H] [C] B3P86/6-311+G(2df,2pd) water
Ni         0.70203        0.05680        0.34474
C         -1.77978        3.14284       -0.47255
C         -2.07548        3.06254        1.92633
C         -2.33920        3.64563        0.69088
H         -2.99375        4.50680        0.63143
C         -3.25603       -2.62572        0.50751
C         -4.74342       -1.48854       -1.04124
C         -4.50346       -2.44765       -0.05275
H         -5.32044       -3.07036        0.28930
C          3.98245       -2.42730       -1.17223
C          4.70645       -0.37962       -0.10388
C          4.99367       -1.55802       -0.77244
H          6.02738       -1.80305       -0.98575
N         -0.68556        1.47281        0.86164
N         -2.48255       -0.89529       -0.90412
N          2.38227       -0.95508       -0.24328
C          3.35040       -0.10753        0.15103
C         -2.19400       -1.80344        0.05644
C         -0.94041        2.02565       -0.33676
S         -0.12932        1.18588       -1.63335
S          2.71201        1.29034        0.96202
S         -0.59216       -1.94350        0.64126
C         -1.23527        1.97052        1.96942
H         -0.98579        1.47446        2.89834
C          2.67836       -2.08382       -0.88545
H          1.84033       -2.71082       -1.16286
C         -3.69662       -0.71656       -1.45128
H         -3.76631        0.05188       -2.20638
H         -1.70422       -0.30134       -1.24053
H         -2.51254        3.45135        2.83449
H         -5.72265       -1.35420       -1.47332
H          4.20519       -3.34740       -1.69248
C          5.77276        0.56827        0.33205
C         -2.04793        3.74346       -1.81167
C         -3.01380       -3.65023        1.56242
H         -3.93392       -4.17662        1.80705
H         -2.26955       -4.37867        1.23578
H         -2.61902       -3.18831        2.46892
H          5.74488        0.71955        1.41308
H          5.63205        1.55110       -0.12257
H          6.76000        0.19898        0.05932
H         -2.49899        3.01212       -2.48542
H         -2.71801        4.59735       -1.72962
H         -1.12117        4.07333       -2.28530
44
[Ni(L10)3H] [LC] B3P86/6-311+G(2df,2pd) water
Ni         0.59008       -0.51717        0.08008
C          4.62730       -0.92197       -0.11940
C          4.52651        1.33138        0.75740
C          5.25748        0.23158        0.31644
H          6.34024        0.27344        0.31188
C         -0.88930        3.23484       -0.27504
C         -1.00727        3.02780        2.13205
C         -1.17408        3.77336        0.96921
H         -1.53364        4.79337        1.03157
C         -5.16016       -0.25903       -0.76976
C         -3.93855       -1.93935        0.49061
C         -5.12388       -1.34989        0.10341
H         -6.05298       -1.74621        0.49315
N          2.52632        0.14263        0.33464
N         -0.26789        1.19650        0.83083
N         -2.82312       -0.35886       -0.86613
C         -2.72810       -1.41066       -0.02041
C         -0.42789        1.90869       -0.29769
C          3.22113       -0.92735       -0.09202
S          2.18436       -2.23426       -0.57845
S         -1.18885       -2.06843        0.34555
S         -0.01896        0.98697       -1.72244
C          3.15056        1.24372        0.74853
H          2.52115        2.06153        1.07594
C         -3.97481        0.21981       -1.24532
H         -3.88442        1.05313       -1.92582
C         -0.54681        1.73322        2.01896
H         -0.39314        1.10134        2.88408
H         -1.93847        0.01409       -1.25280
H         -6.09141        0.19745       -1.06657
H          5.01613        2.23169        1.09880
H         -1.22977        3.44562        3.10304
C          5.38756       -2.11253       -0.59893
C         -3.91398       -3.10293        1.42149
C         -1.06384        4.00924       -1.53801
H         -4.92160       -3.36569        1.73655
H         -3.31327       -2.88117        2.30511
H         -3.45794       -3.97312        0.94599
H          5.15162       -2.99501       -0.00063
H          6.46097       -1.93737       -0.54960
H          5.12248       -2.35660       -1.62978
H         -1.77124        3.51351       -2.20585
H         -0.12147        4.08669       -2.08379
H         -1.42850        5.01401       -1.33248
44
[Ni(L10)3H] [LR] B3P86/6-311+G(2df,2pd) water
Ni        -0.53130       -0.05754       -0.55134
C          0.91428        3.53667        0.60384
C         -0.30101        2.91406        2.60081
C          0.48723        3.81548        1.89173
H          0.77556        4.75364        2.35029
C         -4.46428       -1.00711       -0.23395
C         -3.62478       -2.39613        1.56022
C         -4.67968       -1.91188        0.79184
H         -5.69018       -2.24530        0.99630
C          5.34089       -0.98948       -0.40260
C          3.58290       -2.52194        0.27893
C          4.91784       -2.21782        0.11279
H          5.65732       -2.95750        0.39248
N         -0.25049        1.44619        0.74989
N         -2.12261       -1.08510        0.28617
N          3.08687       -0.37908       -0.58390
C          2.62227       -1.54712       -0.08879
C         -3.13533       -0.60661       -0.46030
C          0.51499        2.30583        0.05583
S          0.91481        1.71745       -1.53510
S          0.93767       -1.81251        0.08432
S         -2.59045        0.51954       -1.66614
C         -0.65268        1.73084        1.98836
H         -1.26639        0.98734        2.47974
C          4.38568       -0.07901       -0.74818
H          4.59627        0.89763       -1.15771
C         -2.35157       -1.95332        1.27118
H         -1.48595       -2.29151        1.82646
H          2.38284        0.32967       -0.87407
H         -3.79024       -3.10106        2.36178
H         -0.63471        3.12901        3.60540
H          6.38707       -0.75814       -0.52799
C         -5.57606       -0.47029       -1.07114
C          3.14738       -3.83624        0.83063
C          1.75920        4.48622       -0.17695
H          2.56193       -3.70151        1.74179
H          2.50395       -4.36238        0.12339
H          4.00774       -4.46289        1.05542
H         -6.53486       -0.88091       -0.75919
H         -5.62531        0.61849       -1.00396
H         -5.42244       -0.70940       -2.12552
H          1.97735        5.38147        0.40264
H          2.70323        4.02157       -0.46808
H          1.26070        4.78419       -1.10143
44
[Ni(L10)3H] [R] B3P86/6-311+G(2df,2pd) water
Ni        -0.43916       -0.43842       -0.16076
C          4.16679       -1.91394        0.17306
C          5.43194       -0.20352       -1.00044
C          5.36121       -1.40872       -0.29595
H          6.26975       -1.96780       -0.11090
C         -4.37437       -1.41498       -0.18799
C         -4.38570        0.27816       -1.91734
C         -5.05124       -0.65543       -1.12725
H         -6.11957       -0.79379       -1.24406
C         -0.55744        2.83057        2.69443
C          0.26177        3.48931        0.51565
C         -0.06953        3.80048        1.82444
H          0.05661        4.81899        2.17133
N          3.10939       -0.01907       -0.76063
N         -2.35812       -0.29423       -0.84520
N         -0.39264        1.22795        0.96664
C          0.08262        2.15393        0.11751
C         -2.98903       -1.19887       -0.07442
C          2.98241       -1.17616       -0.07498
S          1.44195       -1.70791        0.46468
S          0.42463        1.50787       -1.46619
S         -1.90767       -2.00519        1.01986
C          4.27010        0.47630       -1.22057
H          4.20576        1.41273       -1.75425
C         -0.70697        1.54426        2.22239
H         -1.08424        0.73998        2.84044
C         -3.02675        0.42946       -1.74180
H         -2.43982        1.13684       -2.31392
H          2.23898        0.51326       -0.96115
H         -4.91273        0.87190       -2.64990
H          6.37003        0.18543       -1.36441
H         -0.81629        3.07102        3.71523
C         -5.06514       -2.41904        0.67229
C          4.10792       -3.20284        0.91939
C          0.78809        4.51093       -0.43557
H         -4.93930       -2.18087        1.73057
H         -4.64400       -3.41593        0.52646
H         -6.13035       -2.45734        0.45039
H          3.45771       -3.91746        0.41183
H          3.69074       -3.05801        1.91744
H          5.10060       -3.63775        1.01435
H          1.77538        4.22864       -0.80632
H          0.14126        4.60158       -1.31039
H          0.86302        5.48631        0.04201
44
[Ni(L11)3H] [C] B3P86/6-311+G(2df,2pd) water
Ni        -0.82154        0.48229       -0.26951
C          2.19321        2.35778        1.63435
C          2.64927        3.18541       -0.58971
C          2.93641        3.14286        0.77813
H          3.75523        3.73392        1.17078
C          2.46996       -2.74054       -1.49945
C          4.04741       -2.73431        0.34298
C          3.66790       -3.12395       -0.95502
H          4.34091       -3.73944       -1.53918
C         -4.65100       -1.65478        0.16829
C         -4.83723        0.75402        0.05828
C         -5.42253       -0.48811        0.18359
H         -6.49799       -0.56163        0.29548
N          0.86343        1.64803       -0.20164
N          1.97729       -1.59220        0.47315
N         -2.71163       -0.28868       -0.10043
C         -3.45003        0.83456       -0.08773
C          1.57554       -1.94045       -0.76763
C          1.14498        1.60154        1.11001
S          0.08854        0.51858        1.98157
S         -2.48759        2.27203       -0.25937
S          0.04655       -1.45968       -1.37125
C          1.58804        2.41029       -1.02297
H          1.29961        2.39441       -2.06735
C         -3.28545       -1.48611        0.02225
H         -2.61261       -2.33586       -0.00221
C          3.15219       -1.95571        1.02427
H          3.32612       -1.59289        2.02713
H          1.33297       -1.00982        1.03975
H         -5.43193        1.65630        0.07094
C         -5.26503       -3.01288        0.30008
H          2.19022       -3.04126       -2.49796
C          5.35161       -3.14727        0.94253
H          2.41189        2.31882        2.69192
C          3.44488        4.02383       -1.53944
H         -5.96992       -3.20828       -0.50999
H         -4.50531       -3.79271        0.27872
H         -5.81766       -3.10733        1.23640
H          6.18674       -2.79629        0.33479
H          5.47102       -2.74716        1.94739
H          5.42651       -4.23418        0.99759
H          3.06301        3.93951       -2.55559
H          4.49336        3.72114       -1.54758
H          3.41653        5.07669       -1.25434
44
[Ni(L11)3H] [LC] B3P86/6-311+G(2df,2pd) water
Ni        -0.64017       -0.88047       -0.18892
C         -4.60321       -1.65040        0.07501
C         -4.74115        0.76358        0.06288
C         -5.35153       -0.49343        0.12435
H         -6.42967       -0.55930        0.21269
C          0.58554        2.61269        1.41670
C          0.56073        3.31628       -0.89502
C          0.74815        3.59458        0.46247
H          1.02545        4.59610        0.76924
C          5.14565       -0.29946        0.39128
C          3.91401       -1.53074       -1.29677
C          5.08790       -1.00094       -0.82676
H          5.99272       -1.12182       -1.40961
N         -2.63063       -0.34243       -0.09781
N          0.04645        1.06102       -0.29950
N          2.82391       -0.71255        0.59877
C          2.72342       -1.38861       -0.56527
C          0.23120        1.32807        1.00296
C         -3.21429       -1.55136       -0.03920
S         -2.06397       -2.85300       -0.11214
S          1.22649       -2.06297       -1.06062
S         -0.00269       -0.07434        2.01594
C         -3.36183        0.77138       -0.04852
H         -2.81291        1.70469       -0.10089
C          3.96628       -0.18041        1.07555
H          3.87985        0.33426        2.02173
C          0.20371        2.01837       -1.21614
H          0.03599        1.72562       -2.24594
H          1.96061       -0.60276        1.16024
H          0.72969        2.82199        2.46706
C          0.73417        4.36386       -1.94864
H         -5.07296       -2.62250        0.12407
C         -5.53113        2.03318        0.11507
H          3.87953       -2.06310       -2.23546
C          6.42088        0.28100        0.90857
H          6.83451        1.00122        0.20136
H          6.26956        0.78695        1.85992
H          7.17103       -0.49784        1.05220
H          0.53605        3.96200       -2.94094
H          0.05784        5.20407       -1.78334
H          1.74989        4.76276       -1.94296
H         -6.10024        2.10627        1.04347
H         -4.88077        2.90424        0.05082
H         -6.24792        2.08695       -0.70613
44
[Ni(L11)3H] [LR] B3P86/6-311+G(2df,2pd) water
Ni        -0.50006       -0.16191       -0.87015
C          0.83162        3.57327       -0.16906
C         -0.73438        3.38128        1.66147
C          0.20893        4.11523        0.93488
H          0.45402        5.12427        1.24436
C         -4.43649       -1.06663       -1.01859
C         -3.99004       -2.00603        1.16411
C         -4.87223       -1.71121        0.11978
H         -5.91517       -1.99244        0.20712
C          5.27634       -1.12596        0.36502
C          3.34164       -2.43365        1.01847
C          4.69625       -2.22462        1.02507
H          5.33579       -2.92247        1.55130
N         -0.40227        1.57139        0.14194
N         -2.24292       -0.99688       -0.11477
N          3.08134       -0.50754       -0.27467
C          2.48570       -1.54559        0.34478
C         -3.08954       -0.71009       -1.11831
C          0.50608        2.27215       -0.55524
S          1.15699        1.39282       -1.91176
S          0.78393       -1.76346        0.31340
S         -2.30714        0.11335       -2.43558
C         -1.00116        2.10129        1.21057
H         -1.72048        1.46817        1.71596
C          4.41009       -0.28552       -0.28012
H          4.73126        0.59129       -0.82436
C         -2.67385       -1.61846        0.98424
H         -1.92644       -1.81196        1.74523
H          2.47296        0.15607       -0.79836
H          1.56165        4.13558       -0.73349
C         -1.42312        3.94749        2.86258
H          2.90645       -3.27989        1.52873
C          6.75122       -0.89094        0.36778
H         -5.11721       -0.83505       -1.82543
C         -4.43784       -2.70313        2.41001
H         -3.61191       -2.83001        3.10820
H         -5.22352       -2.14030        2.91688
H         -4.84372       -3.69124        2.18626
H          7.12375       -0.77349        1.38634
H          7.01104        0.00361       -0.19457
H          7.27973       -1.73694       -0.07378
H         -2.12207        3.23120        3.29133
H         -0.70355        4.22110        3.63598
H         -1.97993        4.85061        2.60740
44
[Ni(L11)3H] [R] B3P86/6-311+G(2df,2pd) water
Ni         0.44351       -0.67128       -0.27003
C         -4.22814       -1.45795       -1.19355
C         -5.44367       -0.58054        0.71226
C         -5.41024       -1.21165       -0.54496
H         -6.34103       -1.50994       -1.01152
C          4.33940       -1.52370       -0.92270
C          4.48149       -1.05956        1.44601
C          5.08225       -1.41422        0.23332
H          6.14858       -1.60533        0.20190
C          0.66821        3.63670       -0.92564
C         -0.08028        3.01175        1.28572
C          0.24066        3.98220        0.36009
H          0.16088        5.02764        0.63354
N         -3.08039       -0.48059        0.58869
N          2.39164       -0.93526        0.29876
N          0.44026        1.34203       -0.31501
C          0.02735        1.66957        0.91856
C          2.96491       -1.27655       -0.86787
C         -3.00362       -1.08342       -0.61384
S         -1.49816       -1.37318       -1.38983
S         -0.31586        0.28325        1.92131
S          1.82972       -1.35010       -2.18155
C         -4.23164       -0.23012        1.24214
H         -4.12393        0.25969        2.19948
C          0.75006        2.28449       -1.20650
H          1.07771        1.92849       -2.17603
C          3.11785       -0.82885        1.41257
H          2.57077       -0.54520        2.30442
H         -2.18765       -0.20076        1.04658
H         -0.41039        3.27347        2.28086
C          1.02148        4.67028       -1.94765
H         -4.21326       -1.94281       -2.15827
C         -6.72674       -0.30867        1.42695
H          4.80137       -1.79574       -1.86112
C          5.26657       -0.93615        2.71379
H         -7.37970        0.32494        0.82520
H         -6.55259        0.18921        2.37867
H         -7.26680       -1.23634        1.62150
H          5.76333       -1.87515        2.96399
H          6.04393       -0.17515        2.62529
H          4.62383       -0.66354        3.54946
H          1.82780        5.31484       -1.59393
H          0.16822        5.31412       -2.16758
H          1.34349        4.20888       -2.87977
44
[Ni(L12)3H] [C] B3P86/6-311+G(2df,2pd) water
Ni        -0.77999        0.23203       -0.35066
C          2.00229        2.80750        1.01838
C          2.46119        3.04512       -1.31185
C          2.72523        3.42356        0.00986
C          2.81716       -2.82863       -0.75771
C          4.36712       -2.16622        0.94493
C          4.07409       -2.93173       -0.20053
C         -4.48990       -1.93104        0.59749
C         -4.81983        0.29766       -0.19792
C         -5.36391       -0.88631        0.27168
N          0.80925        1.50323       -0.58313
N          2.18762       -1.28476        0.89008
N         -2.62112       -0.59998       -0.01071
C         -3.43578        0.42185       -0.33486
C          1.83641       -1.98829       -0.21067
C          1.04746        1.84474        0.69525
S          0.05342        0.94881        1.81445
S         -2.56227        1.81355       -0.89941
S          0.25192       -1.86839       -0.84971
C          1.50176        2.09009       -1.56203
H          1.26825        1.77598       -2.57140
C         -3.13462       -1.74451        0.44211
H         -2.42176       -2.52456        0.67985
C          3.40444       -1.35391        1.46156
H          3.54991       -0.73544        2.33470
H          1.47600       -0.66070        1.30861
H          2.99993        3.49460       -2.13459
H          5.33855       -2.21247        1.41412
H         -4.86650       -2.87504        0.96639
H         -5.45769        1.13068       -0.46083
C         -6.84106       -1.05322        0.43118
H          2.56047       -3.39676       -1.64024
C          5.11287       -3.82684       -0.78694
H          2.17162        3.06377        2.05540
C          3.75559        4.46253        0.31472
H          4.75394       -4.32853       -1.68224
H          6.00802       -3.25649       -1.03953
H          5.41411       -4.58320       -0.06013
H         -7.09417       -1.25995        1.47246
H         -7.19895       -1.90011       -0.15641
H         -7.38135       -0.16264        0.11691
H          4.72748        4.17138       -0.08657
H          3.49126        5.41343       -0.15100
H          3.85822        4.62207        1.38602
44
[Ni(L12)3H] [LC] B3P86/6-311+G(2df,2pd) water
Ni        -0.61032       -0.74171       -0.08521
C         -4.60778       -1.37494        0.06534
C         -4.66063        0.95300       -0.46813
C         -5.35011       -0.23356       -0.18768
C          0.63034        2.97972        0.87603
C          0.75596        3.20821       -1.49663
C          0.88375        3.78040       -0.22547
C          5.13362       -0.27855        0.71360
C          3.96671       -1.77638       -0.74840
C          5.15862       -1.22132       -0.33275
N         -2.57837       -0.16330       -0.23623
N          0.14409        1.12293       -0.53994
N          2.79889       -0.52026        0.84904
C          2.74595       -1.42748       -0.15272
C          0.26375        1.64682        0.69236
C         -3.21268       -1.31936        0.03395
S         -2.10785       -2.62856        0.32107
S          1.24886       -2.12917       -0.60643
S         -0.06805        0.47942        1.94589
C         -3.28400        0.94169       -0.48003
H         -2.71392        1.83829       -0.68983
C          3.93984        0.04869        1.28044
H          3.83581        0.75866        2.08742
C          0.38438        1.88733       -1.60805
H          0.27117        1.41293       -2.57462
H          1.90921       -0.26493        1.31135
H          6.04178        0.18439        1.06983
H         -5.19482        1.87051       -0.67272
H          0.94306        3.79156       -2.38765
H         -5.09852       -2.31295        0.28753
C         -6.84464       -0.25679       -0.16497
H          3.94909       -2.49749       -1.55293
C          6.45423       -1.59668       -0.96898
H          0.71651        3.37560        1.87884
C          1.28413        5.21216       -0.07140
H          7.13409       -2.01523       -0.22499
H          6.94380       -0.71395       -1.38344
H          6.31706       -2.32532       -1.76423
H          2.27324        5.38231       -0.50003
H          0.59078        5.86517       -0.60351
H          1.30723        5.51174        0.97422
H         -7.24834        0.03741       -1.13522
H         -7.22990        0.45420        0.56767
H         -7.22659       -1.24552        0.08069
44
[Ni(L12)3H] [LR] B3P86/6-311+G(2df,2pd) water
Ni         0.54165       -0.14266        0.73104
C         -0.82232        3.59424        0.06501
C          0.49783        3.31486       -1.90448
C         -0.34374        4.11756       -1.12454
C          4.46320       -1.10424        0.48360
C          3.77600       -2.10133       -1.57494
C          4.79823       -1.79852       -0.66692
C         -5.31961       -1.05918        0.15879
C         -3.50983       -2.39991       -0.65724
C         -4.86810       -2.19526       -0.54067
N          0.34944        1.55713       -0.31888
N          2.17561       -1.03431       -0.18209
N         -3.08499       -0.44247        0.55974
C         -2.58142       -1.50809       -0.09916
C          3.13746       -0.72931        0.70893
C         -0.46258        2.30273        0.45065
S         -0.95892        1.48331        1.90527
S         -0.88953       -1.75043       -0.24705
S          2.51662        0.14776        2.07514
C          0.81830        2.05026       -1.46736
H          1.46754        1.39964       -2.03897
C         -4.40317       -0.20739        0.69575
H         -4.66637        0.68291        1.24756
C          2.48850       -1.70221       -1.29417
H          1.67008       -1.91805       -1.96984
H         -2.41348        0.22186        0.99495
H          3.98599       -2.64204       -2.48741
H          0.89770        3.67719       -2.84140
H         -6.37406       -0.85725        0.27449
H         -3.12927       -3.26070       -1.18815
C         -5.85051       -3.14563       -1.13740
H          5.21982       -0.84728        1.21267
C          6.20768       -2.21376       -0.94182
H         -1.47554        4.17598        0.70103
C         -0.70847        5.49697       -1.57004
H          6.56737       -1.76213       -1.86793
H          6.87634       -1.92130       -0.13487
H          6.27265       -3.29533       -1.07021
H         -5.35640       -3.98063       -1.62807
H         -6.47794       -2.63279       -1.86833
H         -6.51710       -3.53636       -0.36704
H          0.18444        6.11537       -1.67561
H         -1.19384        5.47067       -2.54689
H         -1.38017        5.98118       -0.86433
44
[Ni(L12)3H] [R] B3P86/6-311+G(2df,2pd) water
Ni         0.42697       -0.64250       -0.00387
C         -4.24890       -1.69034       -0.51772
C         -5.41019       -0.25161        1.00558
C         -5.44285       -1.25036        0.01279
C          4.30422       -1.64945       -0.54240
C          4.52002       -0.56370        1.57472
C          5.11575       -1.23914        0.50179
C          0.55801        3.31733       -1.79982
C         -0.07946        3.33064        0.50099
C          0.18834        4.03933       -0.65877
N         -3.06246       -0.21273        0.86061
N          2.38988       -0.73703        0.54358
N          0.38368        1.27532       -0.60687
C          0.02370        1.93965        0.50422
C          2.93279       -1.38867       -0.50185
C         -3.01829       -1.16685       -0.09358
S         -1.52615       -1.70212       -0.75641
S         -0.26628        0.88700        1.86410
S          1.75472       -1.81821       -1.70325
C         -4.20603        0.24262        1.40493
H         -4.09445        1.00722        2.15955
C          0.64450        1.94546       -1.73080
H          0.93239        1.34736       -2.58595
C          3.16285       -0.33423        1.55349
H          2.65673        0.18681        2.35674
H         -2.16009        0.17936        1.19801
H          5.11191       -0.22320        2.41308
H         -6.31972        0.12428        1.44999
H          0.77786        3.82411       -2.72928
H          4.72150       -2.17192       -1.39265
C          6.58640       -1.50776        0.49488
H         -4.23808       -2.45424       -1.28198
C         -6.74818       -1.80763       -0.44548
H         -0.36810        3.84423        1.40796
C          0.08830        5.53021       -0.69976
H          6.89862       -2.00666       -0.42023
H          7.14906       -0.57802        0.59172
H          6.86527       -2.13714        1.34183
H         -7.29434       -2.23791        0.39547
H         -6.61443       -2.57501       -1.20404
H         -7.37496       -1.01484       -0.85734
H          1.04183        5.97169       -0.99372
H         -0.19710        5.93927        0.26713
H         -0.64937        5.84603       -1.43925
35
[Ni(L1)3H]- [C] B3P86/6-311+G(2df,2pd) acetonitrile
Ni        -0.68392        0.20364       -0.31627
C          2.09702        3.00238        1.06574
C          2.00185        3.42048       -1.28744
C          2.49797        3.74161       -0.02624
H          3.19414        4.56123        0.09833
C          2.88831       -2.73775       -1.19808
C          4.38500       -2.32178        0.64432
C          4.08673       -2.95731       -0.57254
H          2.65163       -3.21984       -2.13504
H          4.80983       -3.62525       -1.02164
C         -4.01561       -2.31273        0.89860
C         -4.73009       -0.18494        0.05602
C         -5.03914       -1.41899        0.59017
H         -5.50601        0.52505       -0.19365
H         -6.07270       -1.68928        0.76601
N          0.71307        1.64838       -0.32920
N          2.27086       -1.29009        0.54159
N         -2.40618       -0.72496        0.13667
C         -3.38860        0.15490       -0.16762
C          1.92375       -1.87317       -0.63569
C          1.19291        1.94176        0.90059
S          0.64370        0.94117        2.20868
S         -2.81745        1.64960       -0.82283
S          0.40717       -1.56048       -1.34324
H          2.46986        3.22419        2.05565
C          1.11577        2.36877       -1.38292
H          0.69378        2.07870       -2.33765
C         -2.71630       -1.91812        0.64955
H         -1.87779       -2.57171        0.85908
C          3.44372       -1.48921        1.17212
H          3.56739       -0.94994        2.10023
H          1.58630       -0.65459        0.99913
H          2.29236        3.97129       -2.17032
H          5.32291       -2.47763        1.15374
H         -4.22062       -3.28749        1.31700
35
[Ni(L1)3H]- [LC] B3P86/6-311+G(2df,2pd) acetonitrile
Ni        -0.53355       -0.52868       -0.20052
C         -4.48271       -1.43761        0.36768
C         -4.67717        0.76853       -0.54768
C         -5.27427       -0.38535       -0.04499
H         -6.35222       -0.45810        0.02500
C          0.70904        3.36672        0.82902
C          0.28491        3.51539       -1.52011
C          0.64472        4.12428       -0.32044
H          0.99416        3.81016        1.77256
H          0.87660        5.18124       -0.28805
C          5.17970       -0.60847        0.56248
C          3.90823       -1.72162       -1.15506
C          5.11632       -1.40063       -0.59626
H          3.84931       -2.32862       -2.04642
H          6.02904       -1.76030       -1.05263
N         -2.52258       -0.20732       -0.22302
N          0.04789        1.42291       -0.38490
N          2.82662       -0.50677        0.53646
C          2.70032       -1.26827       -0.58080
C          0.40803        1.99583        0.78442
C         -3.08796       -1.33270        0.27513
S         -1.94908       -2.54376        0.75075
S          1.16542       -1.64591       -1.21628
S          0.48907        0.96065        2.17644
H         -4.92113       -2.34210        0.76543
C         -3.29881        0.80705       -0.61410
H         -2.78032        1.67964       -0.99339
C          4.00415       -0.17835        1.10141
H          3.93655        0.43416        1.98888
C         -0.00113        2.16645       -1.49591
H         -0.28714        1.64129       -2.39980
H          1.96204       -0.16098        1.00358
H          6.11949       -0.34193        1.01988
H         -5.26386        1.61349       -0.87809
H          0.22668        4.07013       -2.44541
35
[Ni(L1)3H]- [LR] B3P86/6-311+G(2df,2pd) acetonitrile
Ni         0.28787       -0.06044        0.23472
C         -0.07399        4.01033        0.08120
C          1.67378        3.66829       -1.52040
C          0.81477        4.52732       -0.84123
H          0.84173        5.59270       -1.03055
C          3.98535       -2.05335        0.48847
C          3.52441       -2.01493       -1.85935
C          4.35791       -2.36768       -0.79927
H          4.61300       -2.31814        1.32772
H          5.29046       -2.88633       -0.98300
C         -5.43085       -0.67843       -0.35400
C         -3.72868       -2.35962       -0.64945
C         -5.04537       -1.98610       -0.69620
H         -3.42307       -3.36261       -0.90836
H         -5.79477       -2.70552       -0.99847
N          0.74123        1.80721       -0.35247
N          1.98017       -1.04222       -0.31160
N         -3.16415       -0.19232        0.05431
C         -2.73064       -1.44028       -0.26270
C          2.77409       -1.37894        0.73268
C         -0.09260        2.63267        0.31837
S         -1.11919        1.82575        1.46400
S         -1.07382       -1.82736       -0.19359
S          2.23127       -0.95185        2.31787
H         -0.75097        4.65308        0.62595
C          1.59821        2.31832       -1.24186
H          2.24380        1.60531       -1.74002
C         -4.45414        0.19440        0.02194
H         -4.64242        1.21871        0.30871
C          2.35088       -1.35749       -1.55789
H          1.66014       -1.06416       -2.34008
H         -2.44870        0.49048        0.37321
H          3.77657       -2.24388       -2.88462
H          2.38434        4.03561       -2.24672
H         -6.46207       -0.36342       -0.38177
35
[Ni(L1)3H]- [R] B3P86/6-311+G(2df,2pd) acetonitrile
Ni         0.68391        0.20364       -0.31626
C         -2.88830       -2.73776       -1.19807
C         -4.38500       -2.32178        0.64431
C         -4.08673       -2.95731       -0.57255
H         -4.80982       -3.62525       -1.02164
C          4.73009       -0.18495        0.05601
C          4.01560       -2.31273        0.89860
C          5.03914       -1.41899        0.59016
H          5.50600        0.52504       -0.19367
H          6.07270       -1.68929        0.76599
C         -2.00185        3.42049       -1.28744
C         -2.09701        3.00239        1.06574
C         -2.49796        3.74162       -0.02624
H         -2.46985        3.22419        2.05565
H         -3.19413        4.56124        0.09833
N         -2.27086       -1.29009        0.54159
N          2.40618       -0.72495        0.13668
N         -0.71308        1.64838       -0.32920
C         -1.19290        1.94176        0.90058
C          3.38860        0.15490       -0.16762
C         -1.92374       -1.87318       -0.63569
S         -0.40717       -1.56049       -1.34323
S         -0.64369        0.94117        2.20867
S          2.81745        1.64960       -0.82284
H         -2.65162       -3.21986       -2.13504
C         -3.44372       -1.48921        1.17211
H         -3.56740       -0.94993        2.10022
C         -1.11578        2.36877       -1.38292
H         -0.69379        2.07870       -2.33765
C          2.71630       -1.91812        0.64956
H          1.87779       -2.57170        0.85911
H         -1.58631       -0.65459        0.99912
H         -5.32292       -2.47762        1.15373
H          4.22062       -3.28749        1.31700
H         -2.29236        3.97129       -2.17032
44
[Ni(L2)3H]- [C] B3P86/6-311+G(2df,2pd) acetonitrile
Ni         0.55282       -0.07845        0.26274
C         -1.64905        3.43740        0.49651
C         -1.60519        2.70314        2.77912
C         -1.96505        3.64504        1.82783
H         -2.49346        4.54046        2.12166
C         -3.37022       -2.66898       -0.16945
C         -4.68416       -1.24978       -1.61772
C         -4.53871       -2.40429       -0.84136
H         -5.36103       -3.10122       -0.76784
C          3.48047       -2.26151       -2.13246
C          4.49831       -0.85192       -0.47680
C          4.61665       -1.75529       -1.51958
H          5.59704       -2.06525       -1.85201
N         -0.60381        1.37382        1.07248
N         -2.48707       -0.67071       -1.02318
N          2.12372       -0.96147       -0.66987
C          3.21515       -0.45128       -0.04593
C         -2.26738       -1.77056       -0.24742
C         -0.95550        2.26713        0.11692
S         -0.48825        1.82159       -1.48452
S          2.81180        0.64179        1.21809
S         -0.76524       -1.95526        0.51225
C         -0.92350        1.58328        2.34840
H         -0.60679        0.81575        3.04417
C          2.25259       -1.83183       -1.66645
H          1.32682       -2.19414       -2.09752
C         -3.62131       -0.39830       -1.68394
H         -3.61820        0.52022       -2.25298
H         -1.70141        0.00568       -1.12047
H         -1.84258        2.83797        3.82374
H         -5.59853       -1.03494       -2.14668
H          3.54710       -2.96813       -2.94609
C          5.73526       -0.31750        0.17180
C         -2.04972        4.46787       -0.51350
C         -3.26915       -3.92393        0.64923
F          6.85008       -0.82771       -0.38358
F          5.84755        1.01956        0.06623
F          5.80966       -0.60617        1.48408
F         -1.00231        4.98523       -1.17962
F         -2.90166        3.99405       -1.44029
F         -2.67427        5.51164        0.06290
F         -2.29786       -4.74424        0.21911
F         -3.03211       -3.67762        1.94670
F         -4.40883       -4.63181        0.60192
44
[Ni(L2)3H]- [LC] B3P86/6-311+G(2df,2pd) acetonitrile
Ni         0.53819       -0.28440        0.08095
C          4.62162       -0.46432        0.22024
C          4.21468        1.05017        2.03537
C          5.10060        0.33349        1.24615
H          6.16407        0.39596        1.42658
C         -1.38021        3.41226        0.47267
C         -1.30941        2.62766        2.73791
C         -1.62800        3.61511        1.81889
H         -2.07315        4.54233        2.14955
C         -4.92970       -0.88945       -1.47075
C         -3.63823       -2.46448       -0.17145
C         -4.82852       -2.07501       -0.73468
H         -5.70315       -2.69601       -0.60599
N          2.38797        0.16936        0.78102
N         -0.47781        1.26277        0.96826
N         -2.64632       -0.52975       -1.05329
C         -2.46748       -1.66721       -0.32321
C         -0.79554        2.19962        0.04362
C          3.23227       -0.54026       -0.01314
S          2.40862       -1.44805       -1.21840
S         -0.93317       -2.01417        0.30411
S         -0.44057        1.75253       -1.58588
C          2.86570        0.93426        1.75987
H          2.12918        1.47425        2.34261
C         -3.80135       -0.13673       -1.60949
H         -3.76025        0.79366       -2.15727
C         -0.73552        1.46756        2.25890
H         -0.46243        0.65946        2.92703
H         -1.81176        0.07503       -1.20266
H         -5.86088       -0.57691       -1.91470
H          4.56094        1.68094        2.84036
H         -1.49749        2.75731        3.79310
C          5.59049       -1.23043       -0.62298
C         -3.58552       -3.74593        0.60986
C         -1.74051        4.49244       -0.50048
F         -4.78160       -4.35444        0.63380
F         -3.23321       -3.55563        1.89085
F         -2.72155       -4.63201        0.09085
F          5.40416       -2.56191       -0.55720
F          6.86336       -1.01555       -0.24215
F          5.53261       -0.89919       -1.92583
F         -0.68182        4.94941       -1.19244
F         -2.26701        5.56434        0.12049
F         -2.65624        4.10306       -1.40484
44
[Ni(L2)3H]- [LR] B3P86/6-311+G(2df,2pd) acetonitrile
Ni         0.27485       -0.31618       -0.11314
C         -2.47645       -3.29203        0.54594
C         -1.16458       -3.45748        2.54472
C         -2.22623       -3.89436        1.76829
H         -2.85647       -4.70216        2.11054
C          4.38071       -0.42532        0.22181
C          3.79367        0.13229        2.48112
C          4.75822       -0.13319        1.52049
H          5.80635       -0.10835        1.78201
C         -4.34235        3.18072       -0.69984
C         -2.10656        3.83681       -0.05819
C         -3.42106        4.15403       -0.29341
H         -3.75076        5.17445       -0.16290
N         -0.61827       -1.83070        0.88787
N          2.09003       -0.19916        0.84761
N         -2.59881        1.60912       -0.61453
C         -1.64174        2.49942       -0.22019
C          3.00868       -0.45666       -0.11775
C         -1.64669       -2.24366        0.10640
S         -1.75595       -1.37909       -1.38565
S         -0.06138        1.95350        0.02792
S          2.31887       -0.77964       -1.65740
C         -0.39019       -2.42201        2.06120
H          0.45332       -2.04422        2.62534
C         -3.88554        1.90570       -0.85173
H         -4.50682        1.07806       -1.16199
C          2.46995        0.08995        2.08927
H          1.67235        0.29905        2.79255
H         -2.28478        0.62835       -0.75795
H          4.06206        0.36707        3.50014
H         -0.94356       -3.91005        3.49990
H         -5.37551        3.42374       -0.88793
C          5.43908       -0.69346       -0.80103
C         -1.16211        4.92113        0.37419
C         -3.62592       -3.77294       -0.28403
F         -4.28355       -4.78243        0.31396
F         -3.24612       -4.23788       -1.48759
F         -4.54296       -2.81554       -0.51260
F         -0.61595        4.68201        1.57659
F         -0.15048        5.09990       -0.48954
F         -1.78763        6.10496        0.47244
F          5.33875       -1.91360       -1.35842
F          6.67396       -0.63088       -0.26843
F          5.42814        0.19370       -1.81306
44
[Ni(L2)3H]- [R] B3P86/6-311+G(2df,2pd) acetonitrile
Ni         0.57087       -0.15425        0.15190
C         -2.88164        3.06482       -0.14481
C         -4.45649        1.88944       -1.55082
C         -4.10043        2.99703       -0.77413
H         -4.79731        3.81543       -0.66627
C          4.57351        0.28478       -0.54389
C          3.69713        1.27922       -2.54503
C          4.78035        0.91165       -1.76071
H          5.78750        1.11454       -2.09550
C         -1.94274       -2.46419        2.83140
C         -2.21707       -3.17197        0.55625
C         -2.52564       -3.30853        1.89893
H         -3.22138       -4.07197        2.21561
N         -2.36223        0.95901       -1.03811
N          2.21734        0.39608       -0.90063
N         -0.74594       -1.37142        1.08468
C         -1.30271       -2.17810        0.14979
C          3.25561        0.02103       -0.11153
C         -1.93943        2.00358       -0.26909
S         -0.39871        1.93862        0.42735
S         -0.77886       -1.83840       -1.46021
S          2.74880       -0.74036        1.34434
C         -3.54827        0.87799       -1.65826
H         -3.71493       -0.02452       -2.22839
C         -1.05932       -1.50858        2.37191
H         -0.57133       -0.82029        3.05127
C          2.43179        1.00063       -2.06554
H          1.54599        1.27002       -2.62854
H         -1.70084        0.16445       -1.15303
H         -5.41164        1.82980       -2.04677
H          3.83215        1.76943       -3.49746
H         -2.16729       -2.54794        3.88414
C         -2.55310        4.27747        0.67803
C          5.75343       -0.09936        0.29047
C         -2.86119       -4.08918       -0.43638
F         -3.69640       -4.95948        0.16002
F         -1.97193       -4.83515       -1.11613
F         -3.59841       -3.43662       -1.35267
F         -2.32664        3.98135        1.96723
F         -3.56082        5.16466        0.66657
F         -1.47101        4.93048        0.22719
F          5.82539       -1.42295        0.52264
F          5.76409        0.50231        1.49436
F          6.91440        0.23655       -0.30176
44
[Ni(L3)3H]- [C] B3P86/6-311+G(2df,2pd) acetonitrile
Ni         0.76950       -1.00270       -0.11074
C          4.66008       -2.18274        0.22131
C          4.95005        0.18409        0.02042
C          5.49588       -1.09412        0.17352
H          6.56715       -1.22518        0.25428
C         -1.35516        2.70905       -2.07138
C         -2.54848        3.66924       -0.21792
C         -2.21618        3.64916       -1.58898
H         -2.64675        4.38127       -2.25905
C         -3.05890       -2.94322        0.10489
C         -2.67077       -1.75309        2.13740
C         -3.47048       -2.58009        1.38993
H         -4.40826       -2.94249        1.79068
N          2.76464       -0.74701       -0.02805
N         -1.14140        1.81864        0.09538
N         -1.07032       -1.65856        0.36610
C         -1.45362       -1.28430        1.61011
C         -0.77515        1.74038       -1.21548
C          3.27067       -1.99729        0.11515
S          2.07912       -3.23233        0.14297
S         -0.38934       -0.22663        2.46018
S          0.31228        0.55888       -1.74357
C          3.57709        0.30393       -0.07845
H          3.10167        1.26791       -0.20606
C         -1.85422       -2.45711       -0.35888
H         -1.48883       -2.71412       -1.34429
C         -1.98761        2.73127        0.59544
H         -2.18007        2.66402        1.65592
H         -0.73407        1.13246        0.76457
H          5.05586       -3.18115        0.33788
C          5.83704        1.37257       -0.06605
F          6.53855        1.40926       -1.22126
F          5.16156        2.52879        0.00476
F          6.75826        1.39464        0.91802
H         -1.09398        2.68116       -3.11842
C         -3.49193        4.69088        0.31387
F         -3.68789        4.56871        1.63145
F         -3.05078        5.94285        0.09196
F         -4.69890        4.61132       -0.27643
H         -2.96415       -1.45018        3.13180
C         -3.91235       -3.83078       -0.72830
F         -4.14526       -5.01910       -0.13299
F         -5.12917       -3.29503       -0.96065
F         -3.37232       -4.09646       -1.92522
44
[Ni(L3)3H]- [LC] B3P86/6-311+G(2df,2pd) acetonitrile
Ni        -0.43578       -1.35401       -0.26362
C         -4.09440       -3.13668        0.05262
C         -4.75738       -0.83917        0.07969
C         -5.09300       -2.19593        0.11209
H         -6.12828       -2.50334        0.18463
C          0.32960        2.02217        2.12285
C         -0.42636        2.96717        0.06521
C         -0.00668        3.13070        1.38777
H          0.06012        4.11809        1.82579
C          5.22712       -0.43833       -0.14046
C          3.89778       -1.11843       -2.02501
C          5.10450       -0.74699       -1.51226
H          5.97012       -0.68680       -2.15840
N         -2.45128       -1.40112       -0.07809
N         -0.18281        0.60588        0.26859
N          2.93980       -0.89527        0.11254
C          2.74784       -1.20258       -1.20151
C          0.24387        0.74118        1.54619
C         -2.75437       -2.72389       -0.03876
S         -1.38343       -3.75397       -0.11221
S          1.22428       -1.65679       -1.77738
S          0.67576       -0.70714        2.37685
C         -3.42279       -0.49425       -0.01469
H         -3.11483        0.54284       -0.04093
C          4.11568       -0.52672        0.64229
H          4.10945       -0.31362        1.70090
C         -0.49548        1.68697       -0.44531
H         -0.81443        1.50881       -1.46408
H          2.12526       -0.95829        0.75949
H          0.66788        2.11756        3.14425
C         -0.80228        4.15030       -0.75321
F         -1.89798        4.77660       -0.27339
F          0.17101        5.08307       -0.77458
F         -1.06778        3.83470       -2.02825
H         -4.32451       -4.19187        0.07824
C         -5.82264        0.19335        0.15807
F         -5.34873        1.43996        0.02397
F         -6.76406        0.02911       -0.79460
F         -6.48681        0.15732        1.33404
H          3.78913       -1.35447       -3.07282
C          6.54239       -0.03108        0.42540
F          7.03062        1.06573       -0.18299
F          7.47335       -0.99031        0.26686
F          6.47437        0.24014        1.73348
44
[Ni(L3)3H]- [LR] B3P86/6-311+G(2df,2pd) acetonitrile
Ni         0.20107       -0.41955        1.13974
C         -0.35361        3.65131        1.16775
C          1.57262        3.47397       -0.23300
C          0.60422        4.26159        0.39305
H          0.60777        5.33703        0.27332
C          3.71516       -2.44786        1.85399
C          3.86433       -2.17384       -0.51654
C          4.40444       -2.64562        0.68466
H          5.35448       -3.16423        0.69173
C         -5.29099       -0.72667       -0.73795
C         -3.54451       -2.35829       -1.01144
C         -4.82193       -1.95388       -1.25871
H         -5.47902       -2.57378       -1.85385
N          0.60221        1.50855        0.69509
N          1.98119       -1.31623        0.65766
N         -3.18136       -0.39064        0.23051
C         -2.66256       -1.56252       -0.23936
C          2.48027       -1.77153        1.83385
C         -0.34115        2.25735        1.31528
S         -1.45482        1.35220        2.27393
S         -1.06638       -1.99786        0.09677
S          1.50305       -1.45899        3.20859
C          1.53036        2.10577       -0.05257
H          2.26343        1.45876       -0.51517
C         -4.43648        0.02757        0.00749
H         -4.70682        0.97505        0.44908
C          2.64929       -1.51885       -0.47523
H          2.18786       -1.14308       -1.37935
H         -2.56012        0.20155        0.81803
H         -1.11511        4.23161        1.66796
C          2.61738        4.11220       -1.07805
F          2.09056        4.75223       -2.14316
F          3.31834        5.04490       -0.40153
F          3.50569        3.23159       -1.55829
H         -3.17359       -3.29445       -1.40083
C         -6.68473       -0.27957       -1.00504
F         -6.97019        0.88725       -0.41578
F         -6.91798       -0.12546       -2.32243
F         -7.59017       -1.17603       -0.57071
H          4.10628       -2.80580        2.79532
C          4.59269       -2.38068       -1.79413
F          5.81023       -1.79624       -1.79073
F          3.93309       -1.89050       -2.85314
F          4.81959       -3.68726       -2.04808
44
[Ni(L3)3H]- [R] B3P86/6-311+G(2df,2pd) acetonitrile
Ni        -0.73632       -0.89281       -0.23884
C          1.61542        2.69335       -2.25391
C          2.72367        3.70189       -0.37274
C          2.46665        3.63557       -1.75917
H          2.94836        4.33367       -2.43078
C         -4.63429       -1.83692       -0.96042
C         -4.91887        0.26408        0.14655
C         -5.46902       -0.85335       -0.49057
H         -6.54068       -0.94182       -0.61324
C          2.86952       -3.17814        0.51228
C          2.34607       -1.73070        2.33905
C          3.16547       -2.68522        1.78531
H          4.03002       -3.04592        2.32663
N          1.26463        1.89080       -0.07011
N         -2.73281       -0.61293       -0.17821
N          0.96019       -1.76425        0.38985
C          1.22838       -1.27525        1.62453
C         -3.24458       -1.71170       -0.78862
C          0.96862        1.76836       -1.39649
S         -0.10845        0.58384       -1.93201
S          0.10088       -0.09808        2.18987
S         -2.06081       -2.85133       -1.28523
C          2.10020        2.80618        0.44258
H          2.23467        2.77731        1.51355
C          1.75924       -2.68633       -0.14508
H          1.48977       -3.03789       -1.13226
C         -3.54553        0.33876        0.27348
H         -3.07182        1.18644        0.75134
H          0.80076        1.23306        0.58950
H          2.54924       -1.32572        3.31967
C          3.72256       -4.23194       -0.09964
F          3.47333       -4.40663       -1.40532
F          5.03486       -3.95182        0.01688
F          3.55111       -5.43680        0.48731
H          1.41183        2.63035       -3.31215
C          3.65505        4.72703        0.17245
F          4.87878        4.63302       -0.37974
F          3.81004        4.62414        1.49733
F          3.22811        5.97851       -0.08066
H         -5.03090       -2.71068       -1.45692
C         -5.80641        1.33090        0.67543
F         -6.63481        1.82217       -0.27010
F         -6.61129        0.88588        1.66561
F         -5.12647        2.37311        1.17414
44
[Ni(L4)3H]- [C] B3P86/6-311+G(2df,2pd) acetonitrile
Ni         0.78227       -0.80774       -0.17917
C          4.76170       -1.69408        0.01990
C          4.87108        0.70183        0.07374
C          5.51064       -0.54587        0.08897
H          6.58852       -0.59950        0.15199
C         -1.70073        2.72386       -2.03946
C         -2.99159        3.50919       -0.16123
C         -2.65627        3.55514       -1.53341
H         -3.16393        4.25469       -2.18212
C         -2.85608       -3.12060        0.02775
C         -2.52875       -1.95022        2.08958
C         -3.26524       -2.82820        1.33491
H         -4.15433       -3.28911        1.74171
N          2.75425       -0.38907       -0.07365
N         -1.39002        1.80536        0.10597
N         -0.98409       -1.65649        0.28458
C         -1.37268       -1.35632        1.55208
C         -1.01970        1.79981       -1.21096
C          3.36089       -1.60800       -0.06293
S          2.26981       -2.92278       -0.16154
S         -0.38427       -0.23559        2.40414
S          0.18104        0.74783       -1.76013
C          3.48384        0.71404       -0.01208
H          2.94815        1.65497       -0.03609
C         -1.70635       -2.50138       -0.44104
H         -1.35273       -2.70448       -1.44399
C         -2.32246        2.60772        0.62428
H         -2.51310        2.50507        1.68290
H         -0.90818        1.14786        0.75178
H          5.23258       -2.66651        0.02667
H         -1.43962        2.75035       -3.08674
H         -2.82405       -1.70239        3.09875
C         -4.00591        4.36516        0.46570
O         -4.30313        4.33316        1.63923
O         -4.58202        5.20300       -0.40518
H         -5.23361        5.73140        0.07695
C         -3.57323       -4.04051       -0.85813
O         -3.24404       -4.31195       -1.99380
O         -4.66459       -4.57716       -0.28776
H         -5.07288       -5.16585       -0.93764
C          5.58551        1.97577        0.14040
O          5.06231        3.07137        0.13192
O          6.92014        1.83032        0.21454
H          7.30609        2.71623        0.25462
44
[Ni(L4)3H]- [LC] B3P86/6-311+G(2df,2pd) acetonitrile
Ni        -0.47494       -1.16930       -0.23546
C         -4.18600       -2.83363        0.13913
C         -4.79507       -0.51543        0.07778
C         -5.15981       -1.86604        0.15998
H         -6.20222       -2.14046        0.24191
C          0.35431        2.31034        1.99343
C         -0.33479        3.16654       -0.13227
C          0.06610        3.38533        1.19149
H          0.15161        4.39303        1.57325
C          5.22283       -0.42145       -0.05418
C          3.89656       -1.16853       -1.92308
C          5.10639       -0.80535       -1.40957
H          5.98484       -0.80784       -2.03897
N         -2.49521       -1.14374       -0.05338
N         -0.16567        0.80498        0.20728
N          2.91052       -0.79305        0.18271
C          2.73085       -1.16986       -1.11959
C          0.24276        1.00124        1.48849
C         -2.83533       -2.46021        0.03532
S         -1.49258       -3.52138        0.00436
S          1.20232       -1.60689       -1.68930
S          0.61654       -0.40558        2.40534
C         -3.44137       -0.21724       -0.02663
H         -3.11939        0.81470       -0.09035
C          4.08421       -0.43423        0.70787
H          4.08104       -0.15944        1.75289
C         -0.43095        1.85149       -0.56492
H         -0.74010        1.63886       -1.58088
H          2.08253       -0.79518        0.81392
H          0.67510        2.45151        3.01530
H         -4.44157       -3.88134        0.20509
H          3.79715       -1.46097       -2.95766
C         -0.65555        4.24463       -1.07047
O         -1.00408        4.08490       -2.22144
O         -0.52623        5.46774       -0.53063
H         -0.75544        6.11313       -1.21370
C          6.48277       -0.01409        0.57856
O          6.59526        0.31609        1.73830
O          7.51824       -0.04373       -0.26988
H          8.30775        0.23507        0.21513
C         -5.75993        0.58342        0.09680
O         -5.47703        1.76211        0.02924
O         -7.03392        0.16649        0.19945
H         -7.59661        0.95312        0.20506
44
[Ni(L4)3H]- [LR] B3P86/6-311+G(2df,2pd) acetonitrile
Ni         0.22493       -0.32253        0.92729
C         -0.26472        3.75938        0.93200
C          1.66681        3.55252       -0.46789
C          0.70319        4.35249        0.15681
H          0.72312        5.42561        0.02983
C          3.70147       -2.40789        1.68709
C          3.88605       -2.14093       -0.68810
C          4.39997       -2.61938        0.52598
H          5.34007       -3.15291        0.54231
C         -5.33753       -0.70983       -0.77474
C         -3.56498       -2.31104       -1.11113
C         -4.86057       -1.93366       -1.30371
H         -5.53255       -2.56932       -1.86233
N          0.66350        1.59780        0.46992
N          1.99555       -1.24920        0.46737
N         -3.18589       -0.32195        0.09574
C         -2.66477       -1.49389       -0.38498
C          2.47845       -1.71063        1.65415
C         -0.27321        2.36609        1.08636
S         -1.39665        1.48199        2.04540
S         -1.05054       -1.89144       -0.10501
S          1.49583       -1.37389        3.01314
C          1.59610        2.17930       -0.27448
H          2.32640        1.52970       -0.73975
C         -4.45130        0.06654       -0.07547
H         -4.73188        1.01374        0.36205
C          2.67325       -1.46417       -0.65032
H          2.23880       -1.08550       -1.56753
H         -2.54734        0.28772        0.64260
H         -1.02016        4.35123        1.42821
H         -3.19292       -3.24363       -1.50843
H          4.07517       -2.76958        2.63426
C          4.55433       -2.31860       -1.97602
O          4.13480       -1.91626       -3.04209
O          5.71587       -2.98931       -1.88127
H          6.08365       -3.05796       -2.77315
C         -6.71407       -0.22995       -0.92885
O         -7.13509        0.81515       -0.48272
O         -7.48104       -1.07844       -1.62678
H         -8.36821       -0.69670       -1.68419
C          2.73870        4.09104       -1.31030
O          3.58796        3.42572       -1.86451
O          2.69982        5.42879       -1.42077
H          3.43583        5.69576       -1.98884
44
[Ni(L4)3H]- [R] B3P86/6-311+G(2df,2pd) acetonitrile
Ni        -0.78206       -0.80749       -0.17928
C          1.70093        2.72390       -2.03964
C          2.99184        3.50909       -0.16138
C          2.65654        3.55509       -1.53359
H          3.16427        4.25458       -2.18229
C         -4.76149       -1.69408        0.01935
C         -4.87126        0.70178        0.07395
C         -5.51063       -0.54603        0.08870
H         -6.58851       -0.59986        0.15158
C          2.85575       -3.12090        0.02801
C          2.52862       -1.95031        2.08976
C          3.26495       -2.82848        1.33517
H          4.15394       -3.28953        1.74202
N          1.39010        1.80542        0.10579
N         -2.75422       -0.38870       -0.07353
N          0.98403       -1.65641        0.28472
C          1.37268       -1.35617        1.55219
C         -3.36066       -1.60774       -0.06329
C          1.01979        1.79989       -1.21114
S         -0.18104        0.74807       -1.76036
S          0.38445       -0.23528        2.40420
S         -2.26943       -2.92232       -0.16224
C          2.32263        2.60770        0.62410
H          2.51322        2.50502        1.68273
C          1.70613       -2.50151       -0.44082
H          1.35246       -2.70462       -1.44375
C         -3.48402        0.71425       -0.01168
H         -2.94850        1.65529       -0.03525
H          0.90823        1.14796        0.75159
H          2.82393       -1.70249        3.09893
H          1.43981        2.75041       -3.08692
H         -5.23219       -2.66660        0.02577
C          4.00623        4.36499        0.46555
O          4.30347        4.33294        1.63907
O          4.58235        5.20283       -0.40532
H          5.23397        5.73119        0.07682
C          3.57275       -4.04099       -0.85779
O          3.24348       -4.31253       -1.99341
O          4.66405       -4.57772       -0.28739
H          5.07224       -5.16655       -0.93721
C         -5.58592        1.97557        0.14091
O         -5.06292        3.07128        0.13270
O         -6.92051        1.82985        0.21505
H         -7.30663        2.71568        0.25533
44
[Ni(L5)3H]- [C] B3P86/6-311+G(2df,2pd) acetonitrile
Ni        -0.58706       -0.17463        0.18145
C         -4.64066        0.23656       -0.35510
C         -3.83409        1.26352       -2.38779
C         -4.87856        0.87508       -1.57388
H         -5.89845        1.06488       -1.87385
C          2.82512        3.10107       -0.02673
C          4.39077        1.90974       -1.44974
C          4.05806        2.99622       -0.64099
H          4.77498        3.79206       -0.49844
C          2.13001       -2.53568        2.65157
C          2.24776       -3.18151        0.32988
C          2.65472       -3.33523        1.65525
H          3.38093       -4.09774        1.89566
N         -2.28872        0.38761       -0.80107
N          2.26524        1.02827       -0.98584
N          0.79827       -1.40683        1.03014
C          1.29315       -2.17955        0.02663
C          1.85990        2.05808       -0.18201
C         -3.29577       -0.01093        0.02759
S         -2.67668       -0.77301        1.43538
S          0.64151       -1.73575       -1.50718
S          0.33272        1.93815        0.53585
C         -2.54706        0.99636       -1.94859
H         -1.68277        1.28050       -2.53823
C          1.19925       -1.58007        2.28388
H          0.74755       -0.92341        3.01819
C          3.44866        0.93238       -1.60217
H          3.58960        0.04690       -2.20550
H          1.58322        0.25419       -1.11819
H          2.42765       -2.64833        3.68355
H          5.34796        1.83689       -1.94023
H         -4.00478        1.75920       -3.33191
C          2.53032        4.32802        0.74701
O          1.43976        4.81243        0.92350
O          3.64890        4.89493        1.23114
H          3.39064        5.71789        1.66971
C         -5.78888       -0.15139        0.47764
O         -5.75199       -0.68467        1.56376
O         -6.97423        0.15300       -0.09805
H         -7.66224       -0.13313        0.51770
C          2.81323       -4.07840       -0.69384
O          2.38761       -4.26081       -1.81096
O          3.90898       -4.73232       -0.25327
H          4.19116       -5.32010       -0.96734
44
[Ni(L5)3H]- [LC] B3P86/6-311+G(2df,2pd) acetonitrile
Ni         0.56688       -0.41249       -0.00487
C          4.66427       -0.59275        0.13055
C          4.25661        1.12727        1.77561
C          5.13284        0.33199        1.06763
H          6.19677        0.41832        1.23122
C         -1.23751        3.37512        0.30406
C         -1.28985        2.56615        2.57259
C         -1.55069        3.55935        1.64720
H         -1.98882        4.49621        1.96076
C         -4.96513       -0.61686       -1.24622
C         -3.74804       -2.32437       -0.02115
C         -4.93147       -1.79166       -0.49646
H         -5.85309       -2.31511       -0.28702
N          2.42541        0.10269        0.64496
N         -0.42188        1.19021        0.82776
N         -2.63194       -0.50301       -1.00772
C         -2.51236       -1.64899       -0.27091
C         -0.67875        2.13869       -0.10891
C          3.26538       -0.69297       -0.08025
S          2.38723       -1.69770       -1.16037
S         -0.96570       -2.08465        0.26324
S         -0.33873        1.63895       -1.72429
C          2.90237        0.97238        1.52433
H          2.16542        1.57011        2.04783
C         -3.77263        0.00508       -1.48599
H         -3.67095        0.91718       -2.05678
C         -0.71588        1.39763        2.10781
H         -0.47665        0.58388        2.78249
H         -1.75401        0.01474       -1.22058
H         -5.88788       -0.21008       -1.62725
H          4.60412        1.84717        2.50171
H         -1.51556        2.69325        3.62088
C         -3.80170       -3.60802        0.71249
O         -2.90204       -4.40478        0.82028
O         -5.01243       -3.82569        1.25596
H         -4.99043       -4.70049        1.66854
C          5.63670       -1.42110       -0.59801
O          5.39090       -2.28228       -1.41233
O          6.91513       -1.13276       -0.26614
H          7.47648       -1.72424       -0.78523
C         -1.47663        4.49624       -0.62711
O         -0.84956        4.74749       -1.62867
O         -2.49439        5.28089       -0.22101
H         -2.54994        6.02172       -0.84077
44
[Ni(L5)3H]- [LR] B3P86/6-311+G(2df,2pd) acetonitrile
Ni         0.36168       -0.22400       -0.22551
C         -1.88200       -3.61293        0.47448
C         -0.54816       -3.53164        2.48129
C         -1.52462       -4.13880        1.71774
H         -2.01529       -5.03369        2.07053
C          4.46005        0.25511        0.00182
C          3.85398        0.71824        2.29416
C          4.81208        0.59664        1.30831
H          5.85318        0.76336        1.54215
C         -4.75279        2.46617       -0.72354
C         -2.69166        3.48777        0.05865
C         -4.03498        3.56694       -0.25242
H         -4.54255        4.51006       -0.10999
N         -0.27902       -1.85759        0.80280
N          2.16990        0.15568        0.70542
N         -2.76443        1.22542       -0.59314
C         -1.98880        2.25553       -0.13061
C          3.08708        0.04233       -0.29745
C         -1.23242       -2.43967        0.02379
S         -1.47073       -1.56951       -1.44680
S         -0.34421        1.95215        0.10257
S          2.34375       -0.32684       -1.79854
C          0.04779       -2.38934        1.97673
H          0.82395       -1.87458        2.52998
C         -4.06918        1.29436       -0.87965
H         -4.51865        0.37771       -1.23457
C          2.53636        0.48439        1.93556
H          1.73667        0.56750        2.66300
H         -2.27434        0.32353       -0.75488
H          4.11333        0.98211        3.30864
H         -0.25087       -3.92944        3.44043
H         -5.80402        2.52838       -0.95395
C         -2.02974        4.68518        0.62123
O         -1.05418        4.69187        1.33154
O         -2.66186        5.81995        0.27250
H         -2.21155        6.54997        0.72012
C         -2.90910       -4.30807       -0.32156
O         -3.18371       -4.10795       -1.48223
O         -3.55695       -5.25479        0.39008
H         -4.18754       -5.67425       -0.21099
C          5.52570        0.12011       -1.00393
O          5.41018       -0.29633       -2.13436
O          6.73163        0.51456       -0.53666
H          7.36597        0.37153       -1.25198
44
[Ni(L5)3H]- [R] B3P86/6-311+G(2df,2pd) acetonitrile
Ni         0.59801       -0.20651        0.15539
C         -2.76598        3.12576       -0.01562
C         -4.36036        1.96103       -1.42941
C         -4.00675        3.03814       -0.61714
H         -4.71342        3.84051       -0.46086
C          4.65808        0.16751       -0.35651
C          3.87426        1.14253       -2.42339
C          4.90967        0.77318       -1.58925
H          5.93296        0.95193       -1.88436
C         -2.14810       -2.48889        2.66306
C         -2.33560       -3.11525        0.33890
C         -2.71684       -3.26500        1.67343
H         -3.46540       -4.00153        1.92468
N         -2.23997        1.05364       -0.99450
N          2.31078        0.31358       -0.82904
N         -0.80908       -1.39831        1.02256
C         -1.34535       -2.15112        0.02407
C          3.30880       -0.06570        0.01974
C         -1.81315        2.07416       -0.18971
S         -0.27734        1.93193        0.50521
S         -0.67208       -1.74014       -1.50968
S          2.67434       -0.78609        1.44245
C         -3.43107        0.97404       -1.59781
H         -3.58859        0.09318       -2.20387
C         -1.19543       -1.56025        2.28175
H         -0.71321       -0.91790        3.00930
C          2.58227        0.89059       -1.98993
H          1.72456        1.16124       -2.59531
H         -1.56958        0.27174       -1.13575
H          4.05556        1.61223       -3.37875
H         -5.32370        1.90175       -1.90956
H         -2.43115       -2.59622        3.69969
C          5.79727       -0.20334        0.49627
O          5.74911       -0.72455        1.58780
O          6.98847        0.10173       -0.06695
H          7.66979       -0.17488        0.56048
C         -2.45090        4.34270        0.76553
O         -1.35272        4.80914        0.94328
O         -3.55952        4.92326        1.25671
H         -3.28718        5.73868        1.70074
C         -2.97516       -3.96522       -0.68051
O         -2.70434       -4.01474       -1.85836
O         -3.95510       -4.73933       -0.16530
H         -4.30726       -5.26511       -0.89620
35
[Ni(L6)3H]- [C] B3P86/6-311+G(2df,2pd) acetonitrile
Ni         0.78244       -0.68938       -0.22524
C          4.81202       -1.20920        0.05553
C          4.69064        1.16930        0.12286
C          5.45378        0.00708        0.14915
H          6.53013        0.06066        0.23924
C         -1.97794        2.71726       -1.93255
C         -3.30577        3.32374       -0.03128
C         -2.99385        3.45604       -1.39456
H         -1.72930        2.80725       -2.97940
H         -3.56007        4.14047       -2.01108
C         -2.65971       -3.25302       -0.15261
C         -2.47621       -2.14216        1.94020
C         -3.13267       -3.04896        1.13832
H         -2.82005       -1.95381        2.94701
H         -3.99720       -3.58847        1.50001
N          2.70438       -0.10305       -0.08204
N         -1.58468        1.74470        0.16450
N         -0.91666       -1.67944        0.19872
C         -1.35514       -1.44978        1.45700
C         -1.22462        1.81743       -1.14326
C          3.41543       -1.25433       -0.06153
S          2.44531       -2.67535       -0.18985
S         -0.47544       -0.27862        2.38315
S          0.05622        0.88202       -1.75187
H          5.37802       -2.12953        0.07089
C          3.31957        1.07510        0.00358
H          2.69234        1.95701       -0.02859
C         -1.55480       -2.55217       -0.58448
H         -1.15876       -2.69221       -1.58211
C         -2.57989        2.45443        0.72630
H         -2.74967        2.28727        1.77958
Cl        -3.44140       -4.37718       -1.21835
Cl        -4.58403        4.24027        0.67614
Cl         5.44542        2.72900        0.23575
H         -1.05746        1.09972        0.79374
35
[Ni(L6)3H]- [LC] B3P86/6-311+G(2df,2pd) acetonitrile
Ni        -0.45282       -0.92174       -0.23782
C         -4.06857       -2.75341        0.25729
C         -4.77297       -0.48973        0.04311
C         -5.09252       -1.83148        0.21714
H         -6.12343       -2.14110        0.32104
C          0.29705        2.64649        1.84176
C         -0.49004        3.40636       -0.26836
C         -0.05086        3.69392        1.01827
H          0.65012        2.83501        2.84538
H          0.01901        4.71744        1.36020
C          5.26537       -0.41106        0.02919
C          3.94875       -1.04823       -1.86971
C          5.17173       -0.77910       -1.32347
H          3.86198       -1.33126       -2.90809
H          6.06770       -0.84675       -1.92489
N         -2.46282       -1.01500       -0.05285
N         -0.24301        1.07849        0.13148
N          2.93530       -0.60498        0.19844
C          2.76559       -0.96717       -1.09903
C          0.20088        1.32291        1.38393
C         -2.73871       -2.32986        0.12410
S         -1.34261       -3.34206        0.16114
S          1.22283       -1.30543       -1.72672
S          0.63688       -0.05573        2.33948
H         -4.28291       -3.80351        0.39519
C         -3.45045       -0.12015       -0.08667
H         -3.17080        0.91704       -0.22095
C          4.12327       -0.33113        0.76768
H          4.09995       -0.05446        1.81120
C         -0.57039        2.09113       -0.67360
H         -0.90760        1.83385       -1.66988
Cl         6.79475       -0.06369        0.74708
Cl        -0.93742        4.67753       -1.36078
Cl        -6.01829        0.71929       -0.01312
H          2.09295       -0.53580        0.81408
35
[Ni(L6)3H]- [LR] B3P86/6-311+G(2df,2pd) acetonitrile
Ni         0.28201       -0.26918        0.81147
C         -0.28744        3.79193        0.75878
C          1.58709        3.58538       -0.68982
C          0.64593        4.39132       -0.06198
H          0.64865        5.46182       -0.21349
C          3.86258       -2.24376        1.37399
C          3.85212       -2.02370       -0.99582
C          4.48164       -2.46358        0.16409
H          4.32371       -2.57727        2.29264
H          5.43594       -2.96982        0.11202
C         -5.28840       -0.70206       -0.76982
C         -3.55832       -2.34257       -1.02557
C         -4.85147       -1.95509       -1.23549
H         -3.20916       -3.30261       -1.37545
H         -5.54123       -2.60477       -1.75612
N          0.65688        1.64542        0.31091
N          2.04399       -1.16335        0.27505
N         -3.13559       -0.30906        0.06777
C         -2.64133       -1.50372       -0.35123
C          2.62317       -1.58373        1.42388
C         -0.26744        2.40577        0.94172
S         -1.34941        1.51682        1.96365
S         -1.02191       -1.92616       -0.07010
S          1.73573       -1.25310        2.86459
H         -1.03318        4.38702        1.26601
C          1.56307        2.22208       -0.48175
H          2.28668        1.57185       -0.95606
C         -4.40439        0.10145       -0.11583
H         -4.65753        1.07430        0.27812
C          2.63570       -1.38193       -0.89956
H          2.11578       -1.03499       -1.78388
Cl        -6.91656       -0.18826       -1.01684
Cl         4.57907       -2.27539       -2.55218
Cl         2.79171        4.27632       -1.73100
H         -2.49025        0.31736        0.59529
35
[Ni(L6)3H]- [R] B3P86/6-311+G(2df,2pd) acetonitrile
Ni        -0.78244       -0.68938       -0.22524
C          1.97794        2.71726       -1.93255
C          3.30577        3.32375       -0.03128
C          2.99384        3.45604       -1.39456
H          3.56007        4.14048       -2.01108
C         -4.81201       -1.20921        0.05553
C         -4.69064        1.16929        0.12286
C         -5.45377        0.00707        0.14915
H         -5.37802       -2.12954        0.07089
H         -6.53013        0.06065        0.23924
C          2.65971       -3.25301       -0.15261
C          2.47622       -2.14215        1.94020
C          3.13267       -3.04895        1.13833
H          2.82005       -1.95381        2.94701
H          3.99720       -3.58847        1.50002
N          1.58467        1.74470        0.16450
N         -2.70438       -0.10305       -0.08204
N          0.91666       -1.67944        0.19872
C          1.35514       -1.44978        1.45700
C         -3.41543       -1.25433       -0.06153
C          1.22462        1.81743       -1.14326
S         -0.05622        0.88202       -1.75187
S          0.47544       -0.27862        2.38315
S         -2.44531       -2.67535       -0.18985
H          1.72929        2.80725       -2.97940
C          2.57989        2.45444        0.72630
H          2.74966        2.28728        1.77958
C          1.55480       -2.55217       -0.58448
H          1.15877       -2.69221       -1.58211
C         -3.31957        1.07509        0.00358
H         -2.69234        1.95701       -0.02859
Cl         3.44141       -4.37718       -1.21835
Cl        -5.44542        2.72899        0.23575
Cl         4.58402        4.24028        0.67614
H          1.05745        1.09972        0.79374
44
[Ni(L9)3H]- [C] B3P86/6-311+G(2df,2pd) acetonitrile
Ni         0.76946       -0.52507       -0.29235
C          4.81015       -0.45878       -0.75236
C          4.59685        0.86528        1.24317
C          5.38997        0.28128        0.25396
C         -2.12387        3.19344       -0.65696
C         -3.50156        2.97648        1.31640
C         -3.16743        3.62352        0.11050
C         -2.43036       -3.24595       -1.34863
C         -2.29747       -2.89771        1.02422
C         -2.89346       -3.50600       -0.05905
N          2.65685       -0.04548        0.19710
N         -1.71486        1.49652        0.91577
N         -0.78190       -1.77772       -0.44389
C         -1.22224       -2.02581        0.81001
C         -1.34305        2.08233       -0.25386
C          3.41618       -0.62226       -0.76430
S          2.52260       -1.52685       -1.92462
S         -0.35702       -1.19773        2.05724
S         -0.02336        1.50437       -1.14072
C          3.23521        0.67193        1.16340
H          2.56825        1.10329        1.89954
C         -1.37383       -2.37313       -1.48441
H         -0.96820       -2.13654       -2.45986
C         -2.74294        1.90808        1.68155
H         -2.91238        1.33919        2.58377
H         -1.16381        0.67545        1.24054
H         -2.87394       -3.70983       -2.21724
H         -4.32248        3.30372        1.93444
H          5.02396        1.44780        2.04586
H          5.40717       -0.91881       -1.52520
C          6.87203        0.48891        0.30071
F          7.20073        1.77942        0.09624
F          7.52902       -0.22806       -0.61845
F          7.38481        0.15590        1.49924
H         -1.86654        3.68642       -1.58141
C         -3.99596        4.80203       -0.31646
F         -5.27415        4.44570       -0.52287
F         -3.55411        5.36547       -1.44288
F         -4.00748        5.75436        0.62953
H         -2.63990       -3.08409        2.03070
C         -4.04625       -4.44466        0.12164
F         -4.33054       -4.67781        1.40789
F         -3.81000       -5.63851       -0.45187
F         -5.16997       -3.96851       -0.44750
44
[Ni(L9)3H]- [LC] B3P86/6-311+G(2df,2pd) acetonitrile
Ni        -0.57259       -0.87692        0.06108
C         -4.48929       -1.98481        0.31461
C         -4.72313        0.12836       -0.80587
C         -5.29020       -1.02520       -0.26358
C          0.49729        3.06406        0.99057
C          0.20064        3.14051       -1.38944
C          0.47684        3.78193       -0.18246
C          5.09525       -0.78501        1.05899
C          3.91648       -1.99821       -0.66592
C          5.08719       -1.62449       -0.07203
N         -2.55928       -0.66695       -0.18886
N         -0.05099        1.07702       -0.21101
N          2.74337       -0.74472        0.93836
C          2.67485       -1.54892       -0.15446
C          0.23115        1.68439        0.96158
C         -3.10055       -1.78616        0.34986
S         -1.95253       -2.86781        1.03757
S          1.18977       -1.98513       -0.84382
S          0.25750        0.68506        2.37169
C         -3.35261        0.25538       -0.74009
H         -2.85844        1.13069       -1.14264
C          3.89078       -0.36730        1.53338
H          3.78026        0.27438        2.39504
C         -0.05411        1.78812       -1.34336
H         -0.27544        1.23651       -2.24862
H          1.85141       -0.40471        1.35804
H          6.01062       -0.48087        1.54126
H         -5.32541        0.90019       -1.26166
H          0.18107        3.67238       -2.32912
H         -4.91033       -2.88171        0.74288
C         -6.77618       -1.19971       -0.32998
F         -7.42572       -0.16251        0.22934
F         -7.19968       -2.30646        0.29085
F         -7.21073       -1.27440       -1.60255
H          3.90734       -2.64029       -1.53292
C          6.40573       -2.09220       -0.62042
F          7.12857       -1.06068       -1.08662
F          6.26997       -2.96528       -1.62081
F          7.14436       -2.68415        0.33080
H          0.71746        3.54061        1.93349
C          0.75930        5.25382       -0.19002
F         -0.25363        5.94982       -0.73639
F          1.85433        5.54427       -0.91642
F          0.96027        5.75136        1.03506
44
[Ni(L9)3H]- [LR] B3P86/6-311+G(2df,2pd) acetonitrile
Ni         0.40956       -0.09642        0.77905
C         -0.34260        3.92496        0.56996
C          1.18884        3.66095       -1.25995
C          0.36759        4.47169       -0.47768
C          4.03059       -2.03243        0.82395
C          3.63705       -1.95639       -1.54619
C          4.43120       -2.32547       -0.45977
C         -5.35402       -0.65825        0.17427
C         -3.63924       -2.29778       -0.28883
C         -4.95192       -1.92399       -0.30017
N          0.57266        1.77366        0.06704
N          2.05787       -0.99796       -0.03575
N         -3.09032       -0.20882        0.64146
C         -2.64514       -1.41494        0.19673
C          2.81526       -1.35676        1.02679
C         -0.22262        2.55560        0.83280
S         -1.02298        1.72502        2.12117
S         -1.00042       -1.81084        0.22815
S          2.16606       -0.93379        2.56256
C          1.25435        2.32163       -0.94539
H          1.87956        1.64867       -1.51778
C         -4.38295        0.17069        0.64184
H         -4.58272        1.15745        1.03248
C          2.45831       -1.29647       -1.27347
H          1.79601       -0.99428       -2.07556
H         -2.38039        0.44397        1.03272
H          3.92166       -2.17953       -2.56342
H          1.76163        4.05807       -2.08503
H         -6.38710       -0.34886        0.17504
H         -3.32839       -3.26634       -0.64850
C         -6.00828       -2.85409       -0.82335
F         -5.51691       -4.03485       -1.20561
F         -6.94753       -3.09392        0.10590
F         -6.64079       -2.32331       -1.88298
H          4.62961       -2.31580        1.67626
C          5.73873       -3.01229       -0.71244
F          6.67244       -2.14976       -1.16030
F          6.24287       -3.58977        0.38476
F          5.62962       -3.97048       -1.64774
H         -0.98348        4.53275        1.19041
C          0.26410        5.92957       -0.80242
F          1.47324        6.51750       -0.84840
F         -0.46863        6.60956        0.08680
F         -0.29913        6.13190       -2.00903
44
[Ni(L9)3H]- [R] B3P86/6-311+G(2df,2pd) acetonitrile
Ni        -0.76967       -0.52433       -0.29214
C          2.12442        3.19310       -0.65664
C          3.50317        2.97472        1.31582
C          3.16867        3.62235        0.11033
C         -4.81038       -0.45856       -0.75231
C         -4.59706        0.86586        1.24299
C         -5.39018        0.28173        0.25383
C          2.42991       -3.24530       -1.34878
C          2.29691       -2.89777        1.02417
C          2.89282       -3.50589       -0.05924
N          1.71537        1.49593        0.91582
N         -2.65710       -0.04531        0.19721
N          0.78180       -1.77686       -0.44372
C          1.22191       -2.02553        0.81014
C         -3.41640       -0.62212       -0.76418
C          1.34324        2.08229       -0.25342
S          0.02274        1.50528       -1.13976
S          0.35675       -1.19773        2.05762
S         -2.52282       -1.52675       -1.92447
C          2.74415        1.90666        1.68110
H          2.91380        1.33738        2.58305
C          1.37367       -2.37211       -1.48437
H          0.96823       -2.13504       -2.45979
C         -3.23546        0.67232        1.16336
H         -2.56849        1.10372        1.89948
H          1.16400        0.67512        1.24070
H         -5.02416        1.44857        2.04554
H          4.32471        3.30125        1.93341
H          2.87342       -3.70904       -2.21750
H         -5.40738       -0.91867       -1.52511
C         -6.87222        0.48950        0.30044
F         -7.52920       -0.22752       -0.61869
F         -7.20078        1.78002        0.09577
F         -7.38512        0.15671        1.49897
H          1.86682        3.68650       -1.58080
C          3.99742        4.80073       -0.31654
F          4.00771        5.75367        0.62889
F          3.55663        5.36338       -1.44377
F          5.27589        4.44457       -0.52132
H          2.63921       -3.08456        2.03062
C          4.04535       -4.44491        0.12127
F          3.80886       -5.63849       -0.45271
F          5.16924       -3.96883       -0.44758
F          4.32942       -4.67857        1.40748
44
[Ni(L10)3H]- [C] B3P86/6-311+G(2df,2pd) acetonitrile
Ni        -0.67334        0.06437       -0.31587
C          1.99728        3.23465        0.34195
C          1.88848        3.04023       -2.06066
C          2.36165        3.67666       -0.91763
H          3.02599        4.52825       -1.00731
C          3.05587       -2.83573       -0.56651
C          4.52855       -1.87121        1.10954
C          4.26484       -2.79632        0.08912
H          5.03466       -3.50305       -0.19538
C         -3.89348       -2.31471        1.36913
C         -4.71512       -0.37434        0.18638
C         -4.94776       -1.51678        0.93322
H         -5.96812       -1.78959        1.17663
N          0.66962        1.51902       -0.69240
N          2.35892       -1.03674        0.80303
N         -2.35899       -0.83334        0.31988
C         -3.37408       -0.05191       -0.11205
C          2.04446       -1.90627       -0.19220
C          1.12883        2.12210        0.42599
S          0.59583        1.43120        1.92865
S         -2.84715        1.31880       -1.02826
S          0.50119       -1.84222       -0.90983
C          1.04459        1.96447       -1.89536
H          0.63814        1.42850       -2.74451
C         -2.61167       -1.93134        1.03442
H         -1.74604       -2.51039        1.33341
C          3.53979       -0.99609        1.44458
H          3.62783       -0.24228        2.21329
H          1.63221       -0.35731        1.10241
H          2.16682        3.37339       -3.05032
H          5.47926       -1.84508        1.61883
H         -4.06568       -3.20916        1.95071
C         -5.83649        0.48850       -0.28918
C          2.50915        3.90887        1.57166
C          2.79201       -3.82530       -1.64929
H          3.66550       -4.45121       -1.82180
H          1.94480       -4.46519       -1.39545
H          2.52797       -3.32178       -2.58111
H         -5.83374        0.57225       -1.37801
H         -5.74058        1.50593        0.09588
H         -6.79896        0.08720        0.02649
H          3.07356        3.21275        2.19547
H          3.15495        4.74754        1.31350
H          1.68867        4.27689        2.19045
44
[Ni(L10)3H]- [LC] B3P86/6-311+G(2df,2pd) acetonitrile
Ni         0.55595       -0.46900        0.10510
C          4.61294       -0.99267       -0.23584
C          4.52485        0.97558        1.16100
C          5.25335       -0.00023        0.48698
H          6.33656        0.01273        0.52224
C         -0.97422        3.45444       -0.22852
C         -0.70954        3.13287        2.14799
C         -1.04099        3.94064        1.06511
H         -1.36047        4.96301        1.22998
C         -5.09032       -0.72493       -0.89938
C         -3.82158       -2.14404        0.61214
C         -5.01755       -1.74000        0.06565
H         -5.92942       -2.22360        0.39369
N          2.50457       -0.02712        0.40454
N         -0.21873        1.34825        0.64813
N         -2.75741       -0.53356       -0.75599
C         -2.62362       -1.50708        0.18071
C         -0.55395        2.11609       -0.41049
C          3.20240       -0.97546       -0.26165
S          2.20011       -2.10786       -1.10403
S         -1.07614       -1.91272        0.76882
S         -0.45302        1.35145       -1.96793
C          3.14876        0.92074        1.08911
H          2.52626        1.65233        1.59005
C         -3.92536       -0.13767       -1.29173
H         -3.85761        0.65109       -2.02674
C         -0.30358        1.84248        1.88664
H         -0.03033        1.16413        2.68628
H         -1.89456       -0.06486       -1.10046
H         -6.03185       -0.41271       -1.32358
H          5.01438        1.75610        1.72596
H         -0.76264        3.49780        3.16383
C          5.38023       -2.04414       -0.96625
C         -3.76126       -3.22576        1.63562
C         -1.33865        4.31404       -1.39354
H         -4.75795       -3.60023        1.86100
H         -3.30225       -2.86471        2.55782
H         -3.14311       -4.05623        1.28942
H          5.11252       -3.04225       -0.61315
H          6.45305       -1.90553       -0.83649
H          5.15304       -2.02653       -2.03426
H         -2.16961        3.88280       -1.95545
H         -0.50723        4.39844       -2.09583
H         -1.62106        5.31383       -1.06499
44
[Ni(L10)3H]- [LR] B3P86/6-311+G(2df,2pd) acetonitrile
Ni         0.32420        0.04589        0.18672
C         -0.62748        4.03199       -0.13151
C          1.03825        3.80966       -1.86397
C          0.12067        4.58240       -1.16005
H         -0.01457        5.62749       -1.41243
C          4.18778       -1.57620        0.31557
C          3.66421       -1.59421       -2.04110
C          4.54087       -1.85616       -0.99183
H          5.51463       -2.28678       -1.19504
C         -5.32430       -1.25883        0.06103
C         -3.47112       -2.75123       -0.43942
C         -4.82081       -2.50692       -0.33753
H         -5.51348       -3.30574       -0.57196
N          0.46845        1.92607       -0.52669
N          2.07135       -0.76195       -0.47798
N         -3.10938       -0.51348        0.24398
C         -2.56319       -1.69933       -0.13162
C          2.90948       -1.01367        0.55347
C         -0.41927        2.67194        0.16619
S         -1.23248        1.79658        1.42879
S         -0.87002       -1.85732       -0.21652
S          2.31292       -0.61036        2.12664
C          1.17810        2.48385       -1.51178
H          1.87729        1.83285       -2.02204
C         -4.42884       -0.27394        0.34928
H         -4.70303        0.72120        0.66733
C          2.43840       -1.04761       -1.73005
H          1.70859       -0.82648       -2.50019
H         -2.44841        0.24773        0.49230
H          3.92694       -1.81010       -3.06689
H          1.62980        4.22832       -2.66579
H         -6.38444       -1.07529        0.14022
C          5.12570       -1.85790        1.44205
C         -2.95099       -4.08280       -0.86068
C         -1.61477        4.84687        0.63690
H         -2.33137       -3.99369       -1.75490
H         -2.31364       -4.51480       -0.08671
H         -3.76964       -4.76986       -1.06595
H          6.05560       -2.29056        1.07384
H          5.35971       -0.94684        1.99683
H          4.68020       -2.54663        2.16284
H         -1.65277        5.86857        0.26103
H         -2.61525        4.41428        0.57353
H         -1.35960        4.87677        1.69817
44
[Ni(L10)3H]- [R] B3P86/6-311+G(2df,2pd) acetonitrile
Ni         0.67334        0.06437       -0.31586
C         -3.05587       -2.83573       -0.56651
C         -4.52856       -1.87120        1.10953
C         -4.26484       -2.79631        0.08911
H         -5.03466       -3.50304       -0.19539
C          4.71513       -0.37434        0.18638
C          3.89349       -2.31469        1.36914
C          4.94777       -1.51677        0.93322
H          5.96813       -1.78958        1.17662
C         -1.88849        3.04022       -2.06066
C         -1.99729        3.23465        0.34194
C         -2.36166        3.67665       -0.91763
H         -3.02600        4.52824       -1.00732
N         -2.35892       -1.03674        0.80303
N          2.35899       -0.83333        0.31990
N         -0.66962        1.51901       -0.69240
C         -1.12883        2.12210        0.42599
C          3.37408       -0.05191       -0.11205
C         -2.04446       -1.90627       -0.19220
S         -0.50119       -1.84223       -0.90982
S         -0.59584        1.43120        1.92865
S          2.84714        1.31880       -1.02827
C         -3.53979       -0.99609        1.44457
H         -3.62783       -0.24228        2.21328
C         -1.04459        1.96446       -1.89536
H         -0.63814        1.42849       -2.74450
C          2.61168       -1.93132        1.03444
H          1.74605       -2.51037        1.33343
H         -1.63221       -0.35731        1.10242
H          4.06570       -3.20914        1.95073
H         -5.47926       -1.84507        1.61881
H         -2.16682        3.37338       -3.05032
C          5.83650        0.48851       -0.28920
C         -2.79201       -3.82530       -1.64930
C         -2.50916        3.90887        1.57165
H          5.74058        1.50594        0.09585
H          5.83373        0.57225       -1.37803
H          6.79896        0.08721        0.02647
H         -1.94479       -4.46519       -1.39545
H         -2.52796       -3.32178       -2.58111
H         -3.66550       -4.45121       -1.82180
H         -3.07357        3.21275        2.19546
H         -1.68869        4.27689        2.19045
H         -3.15496        4.74754        1.31349
44
[Ni(L11)3H]- [C] B3P86/6-311+G(2df,2pd) acetonitrile
Ni        -0.79658        0.43473       -0.27196
C          2.31731        2.50207        1.61800
C          2.34214        3.35191       -0.63316
C          2.83983        3.35619        0.67354
H          3.64301        4.03204        0.94383
C          2.44916       -2.69270       -1.64976
C          3.97073       -2.80233        0.23618
C          3.60921       -3.14598       -1.08379
H          4.26770       -3.78247       -1.66255
C         -4.48739       -1.80955        0.25593
C         -4.85946        0.56597        0.06050
C         -5.35142       -0.71004        0.23352
H         -6.41838       -0.86227        0.35042
N          0.79231        1.62902        0.01679
N          1.95417       -1.55972        0.33369
N         -2.64887       -0.30114       -0.06870
C         -3.48046        0.76179       -0.09255
C          1.56523       -1.86184       -0.92812
C          1.27656        1.62492        1.27561
S          0.57202        0.49718        2.39650
S         -2.68696        2.28454       -0.32060
S          0.09531       -1.27046       -1.55944
C          1.31805        2.46160       -0.89215
H          0.88054        2.40530       -1.88299
C         -3.14121       -1.53296        0.09647
H         -2.40750       -2.33200        0.09396
C          3.09493       -1.99608        0.90647
H          3.25470       -1.66011        1.92171
H          1.33657       -0.95748        0.91450
H         -5.52353        1.41886        0.03968
C         -4.98540       -3.20939        0.43935
H          2.18381       -2.95918       -2.66222
C          5.23707       -3.29082        0.86095
H          2.69999        2.49304        2.62889
C          2.88222        4.25763       -1.69513
H         -5.69194       -3.48633       -0.34549
H         -4.16440       -3.92501        0.41752
H         -5.50497       -3.32529        1.39257
H          6.10641       -2.96882        0.28535
H          5.34720       -2.91699        1.87722
H          5.26052       -4.38122        0.89628
H          2.36521        4.10620       -2.64186
H          3.94667        4.08248       -1.86252
H          2.77074        5.30716       -1.41625
44
[Ni(L11)3H]- [LC] B3P86/6-311+G(2df,2pd) acetonitrile
Ni        -0.56698       -0.83140       -0.18802
C         -4.47213       -1.92105        0.28745
C         -4.75412        0.43226       -0.15697
C         -5.29448       -0.82722        0.12003
H         -6.36866       -0.94474        0.20637
C          0.60104        2.85615        1.50708
C          0.06681        3.41345       -0.77211
C          0.45649        3.79827        0.51423
H          0.64941        4.84273        0.73071
C          5.19794       -0.40087        0.17521
C          3.87563       -1.41636       -1.58645
C          5.08577       -1.01740       -1.08924
H          5.97980       -1.17612       -1.68016
N         -2.56400       -0.55127       -0.09587
N         -0.03424        1.13427       -0.00286
N          2.84565       -0.63388        0.36090
C          2.68886       -1.22540       -0.84683
C          0.35250        1.50135        1.23471
C         -3.08421       -1.76690        0.17819
S         -1.90050       -3.01826        0.36314
S          1.14847       -1.70741       -1.40129
S          0.54309        0.24310        2.42107
C         -3.37520        0.50012       -0.25116
H         -2.88565        1.44511       -0.46132
C          4.03109       -0.23330        0.86551
H          3.98131        0.22254        1.84469
C         -0.16122        2.06308       -0.95972
H         -0.46779        1.69150       -1.93195
H          2.00574       -0.48712        0.95846
H          0.90995        3.14375        2.50232
C         -0.09673        4.40085       -1.88473
H         -4.88385       -2.89665        0.50553
C         -5.61360        1.64385       -0.34256
H          3.80042       -1.88399       -2.55718
C          6.51556        0.04095        0.72408
H          6.98779        0.77198        0.06576
H          6.40293        0.49410        1.70722
H          7.20323       -0.80138        0.81541
H         -0.41233        3.90953       -2.80427
H         -0.84215        5.15871       -1.63640
H          0.83798        4.92656       -2.08907
H         -6.21560        1.84451        0.54582
H         -5.00924        2.52776       -0.54296
H         -6.30678        1.51663       -1.17639
44
[Ni(L11)3H]- [LR] B3P86/6-311+G(2df,2pd) acetonitrile
Ni         0.23932       -0.13582        0.45731
C          0.12654        3.94631        0.40049
C          2.03399        3.54637       -1.01755
C          1.14009        4.42712       -0.40246
H          1.24456        5.49499       -0.55503
C          3.79846       -2.31616        1.03541
C          3.57359       -2.20625       -1.35897
C          4.27466       -2.61613       -0.21952
H          5.19719       -3.17570       -0.32553
C         -5.45356       -0.48013       -0.61368
C         -3.78660       -2.23455       -0.79168
C         -5.07623       -1.80206       -0.93580
H         -5.82740       -2.48953       -1.30533
N          0.85652        1.71702       -0.00076
N          1.93336       -1.19473        0.08443
N         -3.18927       -0.10810       -0.02235
C         -2.78219       -1.36548       -0.31734
C          2.60146       -1.59189        1.18873
C          0.00037        2.56843        0.59813
S         -1.19376        1.79912        1.60227
S         -1.15153       -1.82879       -0.12539
S          1.93310       -1.18456        2.73447
C          1.83509        2.19848       -0.77572
H          2.49073        1.45712       -1.21899
C         -4.45815        0.33356       -0.15242
H         -4.62101        1.36374        0.13189
C          2.40886       -1.49991       -1.13026
H          1.80766       -1.15401       -1.96481
H         -2.47785        0.54297        0.36418
H         -0.56802        4.61981        0.88269
C          3.14934        4.02852       -1.89164
H         -3.50867       -3.24851       -1.03925
C         -6.86114       -0.00360       -0.76797
H          4.33401       -2.63316        1.91935
C          4.05044       -2.51320       -2.74400
H          3.36526       -2.11724       -3.49274
H          5.03586       -2.08172       -2.93094
H          4.13737       -3.58947       -2.90562
H         -7.19536       -0.10135       -1.80211
H         -6.96063        1.04060       -0.47741
H         -7.54259       -0.59338       -0.15265
H          3.74092        3.19619       -2.27057
H          2.76827        4.58705       -2.74862
H          3.81941        4.69595       -1.34670
44
[Ni(L11)3H]- [R] B3P86/6-311+G(2df,2pd) acetonitrile
Ni         0.79657        0.43474       -0.27198
C         -2.44915       -2.69272       -1.64975
C         -3.97068       -2.80237        0.23622
C         -3.60918       -3.14602       -1.08376
H         -4.26767       -3.78253       -1.66250
C          4.85945        0.56597        0.06056
C          4.48737       -1.80956        0.25590
C          5.35141       -0.71005        0.23355
H          6.41836       -0.86228        0.35047
C         -2.34216        3.35191       -0.63319
C         -2.31731        2.50209        1.61798
C         -2.83984        3.35621        0.67352
H         -3.64301        4.03206        0.94381
N         -1.95415       -1.55973        0.33369
N          2.64886       -0.30113       -0.06871
N         -0.79231        1.62904        0.01677
C         -1.27657        1.62494        1.27560
C          3.48045        0.76180       -0.09251
C         -1.56522       -1.86184       -0.92812
S         -0.09532       -1.27044       -1.55947
S         -0.57202        0.49720        2.39649
S          2.68696        2.28456       -0.32054
C         -3.09489       -1.99611        0.90649
H         -3.25466       -1.66013        1.92173
C         -1.31807        2.46160       -0.89217
H         -0.88056        2.40529       -1.88302
C          3.14120       -1.53296        0.09643
H          2.40748       -2.33200        0.09388
H         -1.33655       -0.95747        0.91449
H         -2.69999        2.49306        2.62887
C         -2.88225        4.25762       -1.69515
H         -2.18381       -2.95920       -2.66221
C         -5.23701       -3.29088        0.86100
H          5.52352        1.41886        0.03978
C          4.98538       -3.20940        0.43928
H         -6.10636       -2.96890        0.28542
H         -5.34713       -2.91705        1.87727
H         -5.26044       -4.38128        0.89634
H          5.69188       -3.48634       -0.34559
H          5.50499       -3.32532        1.39247
H          4.16437       -3.92501        0.41748
H         -2.77079        5.30716       -1.41628
H         -3.94670        4.08245       -1.86256
H         -2.36523        4.10620       -2.64188
44
[Ni(L12)3H]- [C] B3P86/6-311+G(2df,2pd) acetonitrile
Ni        -0.73980        0.24392       -0.37835
C         -4.82108        0.22722       -0.09302
C         -4.31926       -2.00250        0.58298
C         -5.27268       -1.00483        0.34568
C          2.69131       -2.95002       -0.86017
C          4.12943       -2.49499        1.00200
C          3.86340       -3.20673       -0.18860
C          2.22862        3.17064       -1.38420
C          2.18231        2.93266        0.98083
C          2.70191        3.57083       -0.12918
N         -2.55556       -0.52359       -0.04770
N          2.07900       -1.36320        0.75624
N          0.76882        1.56667       -0.37252
C          1.21307        1.92553        0.85166
C          1.75396       -2.00621       -0.39407
C         -3.45261        0.45903       -0.28780
S         -2.75279        1.94609       -0.82899
S          0.54556        1.07834        2.21408
S          0.28226       -1.67077       -1.18723
C         -2.98860       -1.71648        0.37168
H         -2.21916       -2.46196        0.53516
C          1.27754        2.17932       -1.44996
H          0.88519        1.84990       -2.40470
C          3.21783       -1.58548        1.44008
H          3.34094       -0.99767        2.33838
H          1.41550       -0.66479        1.14445
H          2.59648        3.62810       -2.29274
H          5.03761       -2.66100        1.56217
H         -4.61427       -2.98535        0.92514
H         -5.52229        1.02717       -0.29131
C         -6.72950       -1.27179        0.55801
H          2.45964       -3.47526       -1.77608
C          4.84659       -4.21031       -0.69229
H          2.52180        3.20147        1.97229
C          3.73486        4.64560       -0.00407
H          5.81213       -3.73735       -0.88004
H          4.50577       -4.68053       -1.61180
H          5.01557       -4.98757        0.05499
H          3.38428        5.57528       -0.45570
H          4.65122        4.36527       -0.52674
H          3.98219        4.84282        1.03742
H         -7.33214       -0.38993        0.34826
H         -7.07349       -2.08249       -0.08700
H         -6.92153       -1.58239        1.58654
44
[Ni(L12)3H]- [LC] B3P86/6-311+G(2df,2pd) acetonitrile
Ni        -0.53255       -0.68742       -0.17536
C         -4.49451       -1.62994        0.27344
C         -4.67872        0.55325       -0.66256
C         -5.30349       -0.59909       -0.17104
C          0.57104        3.26468        0.86140
C          0.24481        3.35903       -1.49148
C          0.53671        4.02197       -0.29395
C          5.14663       -0.56397        0.79686
C          3.97638       -1.75477       -0.92251
C          5.17142       -1.38845       -0.35008
N         -2.52310       -0.39190       -0.26058
N          0.02367        1.27460       -0.33537
N          2.79303       -0.54562        0.70427
C          2.73721       -1.33549       -0.39718
C          0.31567        1.88420        0.83257
C         -3.09887       -1.51458        0.22589
S         -1.97158       -2.71867        0.75035
S          1.23781       -1.78844       -1.07334
S          0.37443        0.88945        2.25697
C         -3.30241        0.60793       -0.68445
H         -2.78518        1.48553       -1.05417
C          3.94411       -0.16531        1.29144
H          3.83348        0.46348        2.16316
C          0.00098        2.00515       -1.45730
H         -0.22917        1.46153       -2.36637
H          1.90438       -0.22136        1.13834
H          6.06000       -0.24971        1.27968
H         -5.25945        1.39258       -1.02078
H          0.20797        3.89233       -2.43190
H         -4.93349       -2.53749        0.66654
C         -6.79549       -0.70504       -0.13196
H          3.96134       -2.38314       -1.80195
C          6.47696       -1.84338       -0.91239
H          0.80195        3.72943        1.81078
C          0.80436        5.49363       -0.27495
H          7.02715       -2.42761       -0.17254
H          7.10286       -0.98657       -1.16737
H          6.34106       -2.45243       -1.80315
H          1.65151        5.74266       -0.91646
H         -0.05512        6.04858       -0.65535
H          1.02134        5.84716        0.73137
H         -7.21409       -0.64892       -1.13867
H         -7.22988        0.11794        0.43813
H         -7.11769       -1.64208        0.31859
44
[Ni(L12)3H]- [LR] B3P86/6-311+G(2df,2pd) acetonitrile
Ni         0.22608       -0.08486        0.29503
C          0.39210        4.00453        0.19964
C          2.11914        3.46229       -1.34734
C          1.36203        4.43738       -0.68922
C          3.73907       -2.41942        0.63559
C          3.29904       -2.36363       -1.70035
C          4.11269       -2.78621       -0.64157
C         -5.52216       -0.13404       -0.20649
C         -4.00743       -1.96638       -0.52010
C         -5.29559       -1.48604       -0.55062
N          0.93015        1.71773       -0.23262
N          1.82558       -1.24979       -0.17527
N         -3.21219        0.13739        0.15311
C         -2.91795       -1.14937       -0.16023
C          2.58649       -1.64643        0.87086
C          0.19101        2.63898        0.42007
S         -0.96976        1.97004        1.52742
S         -1.30503       -1.70323       -0.11443
S          2.09178       -1.17419        2.46097
C          1.86950        2.13233       -1.08989
H          2.43836        1.35181       -1.58061
C         -4.46120        0.64248        0.14081
H         -4.54872        1.68230        0.42026
C          2.18400       -1.61044       -1.41442
H          1.52936       -1.26934       -2.20833
H         -2.42787        0.74754        0.45228
H          3.53330       -2.61901       -2.72499
H          2.89317        3.73955       -2.05031
H         -6.51734        0.28500       -0.21476
H         -3.80089       -2.99615       -0.77576
C         -6.44390       -2.35829       -0.93543
H          4.33581       -2.72533        1.48478
C          5.33871       -3.60593       -0.89409
H         -0.21766        4.71967        0.73571
C          1.59757        5.89290       -0.94112
H          6.03217       -3.07563       -1.54932
H          5.85794       -3.84339        0.03272
H          5.08414       -4.54244       -1.39382
H         -6.12139       -3.37191       -1.16220
H         -6.95522       -1.95172       -1.80986
H         -7.17916       -2.39830       -0.12990
H          2.62984        6.16471       -0.71379
H          1.42972        6.13658       -1.99182
H          0.93886        6.51438       -0.33737
44
[Ni(L12)3H]- [R] B3P86/6-311+G(2df,2pd) acetonitrile
Ni         0.73980        0.24392       -0.37834
C         -2.69131       -2.95002       -0.86016
C         -4.12944       -2.49498        1.00198
C         -3.86340       -3.20673       -0.18861
C          4.82109        0.22723       -0.09303
C          4.31928       -2.00250        0.58297
C          5.27270       -1.00483        0.34567
C         -2.22861        3.17063       -1.38421
C         -2.18232        2.93266        0.98082
C         -2.70192        3.57082       -0.12919
N         -2.07901       -1.36319        0.75624
N          2.55557       -0.52359       -0.04770
N         -0.76881        1.56666       -0.37252
C         -1.21308        1.92552        0.85166
C          3.45261        0.45904       -0.28779
C         -1.75396       -2.00621       -0.39406
S         -0.28225       -1.67079       -1.18720
S         -0.54558        1.07834        2.21409
S          2.75279        1.94609       -0.82898
C         -3.21785       -1.58547        1.44008
H         -3.34097       -0.99766        2.33836
C         -1.27753        2.17931       -1.44997
H         -0.88517        1.84989       -2.40470
C          2.98862       -1.71648        0.37168
H          2.21918       -2.46197        0.53516
H         -1.41551       -0.66479        1.14446
H          4.61429       -2.98535        0.92512
H         -5.03764       -2.66098        1.56214
H         -2.59647        3.62808       -2.29276
H          5.52229        1.02718       -0.29132
C          6.72952       -1.27178        0.55799
H         -2.45963       -3.47526       -1.77607
C         -4.84659       -4.21030       -0.69231
H         -2.52183        3.20146        1.97227
C         -3.73488        4.64559       -0.00410
H          7.33215       -0.38993        0.34822
H          6.92155       -1.58236        1.58652
H          7.07350       -2.08249       -0.08702
H         -5.01552       -4.98760        0.05494
H         -4.50579       -4.68048       -1.61185
H         -5.81215       -3.73736       -0.88001
H         -3.38429        5.57527       -0.45573
H         -3.98221        4.84281        1.03739
H         -4.65122        4.36525       -0.52677
