     53
2_monodentate; E(wb97xd) = -3208.48841692 a.u.
  C       3.40265        2.95210        0.03515
  C       4.57379        2.24507        0.11959
  C       0.84873        2.98267       -0.09842
  C       2.18258        2.24291       -0.00827
  C       4.53707        0.82876        0.15908
  C       5.70799        0.02978        0.24192
  C       3.26678        0.19352        0.11015
  C       5.60987       -1.33945        0.27197
  C      -4.21212        1.68740       -1.87435
  C      -3.08486        1.20765       -1.25468
  C       3.18877       -1.22134        0.14511
  C       4.33965       -1.96676        0.22102
  C      -5.49678        1.46797       -1.31548
  C      -3.20090        0.47841       -0.04357
  C      -5.63190        0.76843       -0.14227
  C      -1.01911       -1.64387       -2.20908
  C      -4.48552        0.25502        0.52054
  C      -2.17621       -0.67996        1.68861
  C      -0.86500       -1.17085        2.30341
  C      -4.56104       -0.47856        1.73061
  C      -1.04781       -2.88359       -1.32034
  C      -3.41271       -0.94705        2.31434
  C       0.01373       -3.91497       -1.65864
  H       3.38457        4.03458        0.00161
  H       5.53277        2.75414        0.15733
  H       6.67555        0.52200        0.28079
  H      -4.12164        2.24355       -2.80236
  H       6.50642       -1.94850        0.33379
  H      -2.09721        1.38293       -1.66858
  H       0.14143        0.01667       -2.55052
  H      -6.37408        1.86034       -1.82019
  H       0.96408       -1.23486       -1.90853
  H       2.21677       -1.70119        0.10275
  H       4.27711       -3.05061        0.24567
  H      -0.91887       -1.94367       -3.25934
  H      -1.95710       -1.09461       -2.10966
  H      -6.61039        0.59693        0.29740
  H       1.97903       -3.95588       -1.74373
  H      -0.95359       -2.59272       -0.26742
  H      -0.11249       -4.25508       -2.69561
  H      -5.53187       -0.66000        2.18333
  H      -2.02513       -3.36525       -1.43298
  H      -3.42520       -1.50974        3.23967
  H      -0.08674       -4.78406       -0.99655
  N       2.11643        0.92615        0.02829
  N       0.08407       -0.71967       -1.84792
  N      -2.07518       -0.00390        0.56035
  O       0.86629        4.21636       -0.15991
  O      -0.19337        2.24386       -0.10097
  O       0.20253       -0.81217        1.69766
  O       1.30167       -3.31806       -1.49473
  O      -0.92179       -1.86079        3.32586
  Zn      0.02503        0.23179       -0.01779
     53
2-chelate; E(wb97xd) = -3208.48741959 a.u.
  C      -4.08115       -3.14807       -0.53354
  C      -3.57421       -2.17897       -1.43410
  C      -3.70922       -3.12083        0.78764
  C      -2.69613       -1.21160       -1.00965
  C       1.85245       -2.23457       -2.30624
  C       0.09174       -0.45744       -2.78853
  C       2.84084       -2.74151       -1.50545
  C      -2.80928       -2.12918        1.25907
  C       1.18663       -1.05534       -1.90473
  C      -2.28234       -1.17307        0.34706
  C      -2.42417       -2.03735        2.61873
  C       3.19433       -2.05882       -0.31578
  C       4.23121       -2.50847        0.54390
  C       2.48394       -0.87138        0.01023
  C      -1.58099       -1.03354        3.01300
  C      -1.08794       -0.13474        2.04075
  C       4.55505       -1.79456        1.67051
  C       2.84678       -0.14303        1.17206
  C      -0.15027        0.99498        2.46414
  C       3.86039       -0.59917        1.98002
  H      -4.77173       -3.90533       -0.89140
  H      -3.88686       -2.20124       -2.47376
  H       1.56050       -2.71082       -3.23428
  H      -4.09876       -3.84879        1.49415
  H      -2.30930       -0.46455       -1.69406
  H       3.36656       -3.65401       -1.77353
  H      -2.81186       -2.75776        3.33402
  H       4.76182       -3.42157        0.28818
  H       0.97868        2.95096       -2.08279
  H      -2.53246        2.14926       -0.06221
  H      -1.27424       -0.90825        4.04376
  H       5.34889       -2.13901        2.32669
  H       2.31290        0.77240        1.40261
  H       4.13429       -0.03665        2.86740
  N       1.47090       -0.41077       -0.78708
  N      -1.40213       -0.20726        0.75961
  N       1.11804        2.84551       -1.07874
  O      -0.14152       -1.00406       -3.87323
  O      -0.49552        0.57635       -2.32679
  O      -1.79505        2.59623       -0.49641
  O       0.32867        1.70359        1.51917
  O       0.07385        1.14368        3.67086
  Zn     -0.04152        1.20145       -0.43324
  H       2.09489        2.57957       -0.96371
  C       0.88974        4.14529       -0.41272
  H       1.08128        4.00341        0.65424
  H       1.59793        4.89175       -0.79074
  C      -0.53248        4.65767       -0.62113
  H      -0.57072        5.68929       -0.25337
  H      -0.76522        4.69499       -1.69344
  C      -1.62271        3.89195        0.10717
  H      -1.36565        3.76795        1.16566
  H      -2.56973        4.43695        0.03375
     53
3_chelate; E(wb97xd) = -3208.47806194 a.u.
  C       4.70176       -1.85406        1.24543
  C       3.83597       -0.98655        1.95625
  C       4.53078       -2.04314       -0.10315
  C       2.80839       -0.33531        1.31790
  C      -1.58685       -2.05543        2.60275
  C      -0.30939        0.13857        2.80353
  C      -2.29587       -2.95460        1.85122
  C       3.48307       -1.37846       -0.79320
  C      -1.10002       -0.88350        1.98451
  C       2.60078       -0.52717       -0.07202
  C       3.28739       -1.51685       -2.18865
  C      -2.54577       -2.68037        0.48459
  C      -3.29567       -3.55466       -0.34552
  C       0.11831        4.19857        0.54437
  C      -2.03275       -1.47170       -0.05977
  C       2.27844       -0.82153       -2.79951
  C       1.43776       -0.00731       -2.00998
  C      -1.28801        3.97190        0.01761
  C      -3.53164       -3.23122       -1.65841
  C      -2.30229       -1.15217       -1.41483
  C       0.31411        0.78621       -2.67383
  C      -3.03349       -2.01673       -2.19224
  C      -3.05814        2.29706       -0.17494
  H       5.50623       -2.35971        1.77049
  H       3.99131       -0.83052        3.01952
  H      -1.38393       -2.21604        3.65424
  H       5.19372       -2.69410       -0.66614
  H       2.15111        0.33912        1.85475
  H      -2.67903       -3.87182        2.28961
  H       0.13605        4.14760        1.63628
  H       3.94731       -2.16424       -2.75936
  H      -3.68119       -4.47612        0.08163
  H       0.48790        5.18054        0.23383
  H      -1.90864        2.68009        1.45663
  H       1.17525        3.29622       -0.84715
  H      -1.94708        4.77860        0.36562
  H       2.09975       -0.88039       -3.86594
  H      -4.10796       -3.89900       -2.29106
  H      -1.93269       -0.21468       -1.81515
  H      -1.28119        3.98591       -1.07752
  H      -3.41534        1.35628        0.25053
  H      -3.81883        3.07173       -0.01317
  H      -3.23605       -1.76658       -3.22920
  H      -2.90832        2.16273       -1.24881
  N      -1.30004       -0.60653        0.70778
  N       1.57195        0.12306       -0.70185
  N      -1.77695        2.65346        0.44648
  O      -0.17611       -0.06924        4.01484
  O       0.15449        1.13508        2.15618
  O       1.00979        3.16875        0.09645
  O      -0.44042        1.44453       -1.88264
  O       0.21641        0.74250       -3.90497
  Zn     -0.20225        1.20941        0.14207
     53
3_monodentate; E(wb97xd) = -3208.47233371 a.u. 
  C      -3.94789       -3.64596       -0.43487
  C      -2.84724       -3.22918       -1.22298
  C      -4.28543       -2.94844        0.69748
  C      -2.10013       -2.13153       -0.87124
  C       3.41276       -1.65326       -1.77502
  C       1.13360       -0.87142       -2.59200
  C       4.35713       -1.74220       -0.78687
  C      -3.53241       -1.81074        1.08931
  C       2.21336       -0.95948       -1.51315
  C      -2.42479       -1.39929        0.29791
  C      -3.84109       -1.06484        2.25141
  C       4.11500       -1.13264        0.46732
  C       5.04671       -1.19492        1.53657
  C      -2.12974        2.53279       -1.81560
  C       2.88693       -0.43995        0.65147
  C      -3.06669        0.01395        2.58560
  C      -1.97640        0.35310        1.75826
  C      -0.89562        3.28095       -1.32220
  C       4.76616       -0.58892        2.73541
  C       2.62283        0.18520        1.89585
  C      -1.08035        1.53151        2.13534
  C       3.54422        0.10563        2.91121
  C       1.51760        3.12160       -0.98874
  H      -4.52231       -4.51771       -0.73177
  H      -2.59197       -3.78527       -2.11993
  H       3.55334       -2.10471       -2.74891
  H      -5.12789       -3.25314        1.31180
  H      -1.26798       -1.79939       -1.48177
  H       5.29017       -2.27386       -0.95018
  H      -2.28616        1.63383       -1.21006
  H      -4.68612       -1.35942        2.86722
  H       5.98075       -1.72795        1.38436
  H      -1.98793        2.21451       -2.85795
  H       0.41036        2.14227       -2.38369
  H      -3.23923        4.06723       -2.28124
  H      -0.75279        4.19882       -1.91172
  H      -3.25922        0.61144        3.46771
  H       5.47942       -0.63759        3.55206
  H       1.69056        0.72495        2.02506
  H      -1.03128        3.56329       -0.27387
  H       2.37824        2.46634       -1.14348
  H       1.66767        4.04898       -1.55544
  H       3.33558        0.58469        3.86291
  H       1.44136        3.35860        0.07466
  N       1.95859       -0.37136       -0.35562
  N      -1.66830       -0.31202        0.65610
  N       0.29490        2.42170       -1.41019
  O       1.38647       -1.34499       -3.70500
  O       0.04313       -0.31558       -2.23522
  O      -3.30656        3.31358       -1.68376
  O      -0.07558        1.72064        1.37414
  O      -1.37471        2.19175        3.13687
  Zn      0.03720        0.57603       -0.34555
     53
3_monodentate_2; E(wb97xd) = -3208.47417732 a.u.
  C      -4.40461        1.84132       -2.59579
  C      -3.41556        2.42286       -1.76525
  C      -4.47607        0.47706       -2.72664
  C      -2.51352        1.64238       -1.08370
  C       3.25123        2.49786       -0.81896
  C       0.95856        2.72333        0.25093
  C       4.27107        1.71916       -1.29656
  C      -3.56105       -0.35834       -2.03321
  C       2.10733        1.87034       -0.28255
  C      -2.56435        0.23068       -1.20646
  C      -3.60359       -1.76971       -2.12997
  C       4.15755        0.30914       -1.23752
  C       5.17420       -0.55620       -1.72043
  C      -2.34897       -0.44198        3.06107
  C       2.97661       -0.24780       -0.67309
  C      -2.70218       -2.52151       -1.42474
  C      -1.74238       -1.86490       -0.62750
  C      -0.93737       -0.65547        3.56131
  C       5.02001       -1.91758       -1.64376
  C       2.84599       -1.65731       -0.59385
  C      -0.74603       -2.68862        0.18656
  C       3.84592       -2.46767       -1.07312
  C       1.38720        0.04591        3.35767
  H      -5.10470        2.47924       -3.12611
  H      -3.37010        3.50317       -1.66448
  H       3.29197        3.57994       -0.84000
  H      -5.22979        0.01334       -3.35663
  H      -1.75477        2.08439       -0.44665
  H       5.16592        2.16592       -1.72057
  H      -2.41789       -0.69653        1.99705
  H      -4.35473       -2.23999       -2.75832
  H       6.06979       -0.11763       -2.15133
  H      -3.02643       -1.10285        3.61660
  H      -0.27032        1.16761        2.97723
  H      -0.88864       -0.44625        4.63941
  H      -2.70024       -3.60378       -1.45938
  H       5.79568       -2.57845       -2.01737
  H       1.95128       -2.07519       -0.14551
  H      -0.65583       -1.70007        3.40140
  H       2.04590        0.76439        2.86374
  H       1.43170        0.20972        4.44186
  H       3.73487       -3.54587       -1.01188
  H       1.74380       -0.96424        3.13881
  N       1.96896        0.55695       -0.20806
  N      -1.66505       -0.54771       -0.52229
  N       0.01892        0.19968        2.84100
  O       1.07988        3.95262        0.22031
  O      -0.04861        2.07729        0.69046
  O       0.11044       -2.01704        0.85236
  O      -0.83530       -3.91979        0.14816
  Zn      0.03215        0.01868        0.72675
  O      -2.69463        0.92498        3.26640
  H      -3.45597        1.13813        2.71690
