70
DAD (THF)
C     0.023678    -0.469693    -0.000094
C     0.199816    -0.319640     1.486563
N     1.092811    -0.408569    -0.704901
N    -0.867703    -0.395569     2.192209
C     1.091179    -0.479006    -2.114332
C     0.800196     0.689336    -2.865978
C     0.895700     0.625509    -4.260323
C     1.269237    -0.547006    -4.910776
C     1.574768    -1.675575    -4.155944
C     1.510431    -1.670405    -2.756829
C     0.471490     2.008374    -2.178201
H     0.673853     1.510644    -4.849480
H     1.330654    -0.577858    -5.995584
H     1.881567    -2.591075    -4.657801
C     1.914874    -2.947334    -2.027596
C    -0.872178    -0.258074     3.598144
C    -0.939077     1.033740     4.179682
C    -1.037386     1.124892     5.571493
C    -1.075712    -0.013142     6.376291
C    -1.031524    -1.271878     5.785733
C    -0.941752    -1.421580     4.396740
C    -0.970447     2.281631     3.307664
H    -1.083122     2.104336     6.038819
H    -1.144521     0.084295     7.456812
H    -1.067807    -2.159534     6.413029
C    -0.917679    -2.814009     3.783276
C    -0.501584     2.892924    -2.964397
H    -0.011608     1.782043    -1.222713
C     1.765106     2.777834    -1.862845
H    -0.796327     3.752316    -2.351567
H    -0.052640     3.291183    -3.881211
H    -1.411748     2.348968    -3.240603
H     1.542356     3.700789    -1.314073
H     2.450828     2.178541    -1.254519
H     2.287448     3.051588    -2.787439
C     0.759033    -3.644495    -1.296007
H     2.232442    -3.636043    -2.821193
C     3.128516    -2.755627    -1.107434
H     3.443872    -3.722151    -0.696403
H     3.976456    -2.330917    -1.656451
H     2.900936    -2.087937    -0.271536
H     1.078580    -4.637492    -0.957619
H     0.432556    -3.087779    -0.413335
H    -0.106803    -3.778170    -1.953951
H    -0.915112    -2.695426     2.695196
C     0.354649    -3.581967     4.168787
C    -2.172875    -3.618001     4.149639
H    -2.166306    -4.587929     3.638425
H    -2.228689    -3.811970     5.227004
H    -3.085321    -3.087541     3.855686
H     0.380073    -4.558314     3.670410
H     1.257945    -3.032581     3.881589
H     0.399971    -3.758507     5.249963
C    -0.372839     3.523512     3.975277
H    -0.368042     2.080490     2.415072
C    -2.406891     2.563857     2.836148
H    -2.428732     3.421263     2.152805
H    -2.835098     1.702230     2.313403
H    -3.054351     2.795386     3.690482
H    -0.309156     4.339630     3.246737
H    -0.988614     3.882503     4.807705
H     0.636779     3.334078     4.356646
C    -1.367564    -0.674749    -0.524244
C     1.587615    -0.095952     2.011107
H     1.586074    -0.009189     3.098811
H     2.242285    -0.921871     1.715714
H     2.018399     0.812204     1.577672
H    -1.356988    -0.859926    -1.599533
H    -1.847786    -1.514719    -0.014050
H    -1.984995     0.206563    -0.319902

--Link1--
70
DAD.- (THF)
H     0.297918    -0.687621     0.165181
H     0.699188    -0.576774     1.879002
H     1.992150    -0.529264     0.664411
C     0.969347    -0.202026     0.884432
C     0.843532     1.323786     0.850914
H     1.436332     1.713686     1.684384
C     1.347963     1.972241    -0.430460
C    -0.609541     1.755031     1.113173
H     2.434898     5.682893    -2.848784
H    -0.675469     2.845810     1.160517
H    -0.973844     1.346474     2.064566
H    -1.267460     1.397613     0.310795
C     1.979473     3.996473    -1.672863
C     1.963778     3.241736    -2.847424
C     1.666823     1.879409    -2.847056
C     1.347251     1.266690    -1.635583
H     1.078850     0.212682    -1.635563
H     1.668392     1.309224    -3.773172
H     2.192656     3.741287    -3.788856
C     2.278034     5.485313    -1.777026
H     3.802209     6.953107    -1.269656
H     3.463452     5.785269     0.023817
H     4.419015     5.291577    -1.389307
C     1.092190     6.352175    -1.324784
H     0.875478     6.172212    -0.267767
H     1.319583     7.416985    -1.468382
H     0.194288     6.114559    -1.907262
N     1.670120     4.119412     0.721754
C     2.444577     3.929792     1.789549
H     3.657566     2.237925     2.489829
C     3.673624     3.035942     1.733784
H     3.754653     2.561070     0.752713
H     4.597786     3.605918     1.904801
C     2.193381     4.651731     3.002185
N     1.097225     5.397870     3.128679
C     0.843750     6.263305     4.163352
C     3.171453     4.471981     4.152343
C     3.569967     5.900940    -1.057697
C     1.708374     3.360460    -0.421664
H     2.832722     5.026898     5.031010
H     3.270508     3.416499     4.440493
H     4.184505     4.822373     3.908592
C     1.632113     7.426123     4.432451
C     1.246360     8.297186     5.455334
C     0.103981     8.077488     6.221849
C    -0.690711     6.964968     5.936714
C    -0.352665     6.068188     4.925694
C     2.814562     7.791580     3.546859
H     1.849248     9.183451     5.649449
H    -0.171839     8.767335     7.016182
H    -1.595048     6.796958     6.518408
C    -1.205448     4.849672     4.621274
H    -1.021996     4.623537     3.563020
C    -0.733644     3.630471     5.429400
C    -2.707738     5.075875     4.816080
H    -1.304055     2.732719     5.157090
H     0.324852     3.428410     5.240795
H    -0.861763     3.803100     6.506175
H    -3.270490     4.207413     4.452375
H    -2.974202     5.213461     5.872189
H    -3.052078     5.958059     4.265268
C     4.084948     8.131492     4.337758
H     3.036290     6.924190     2.918838
C     2.441784     8.943086     2.598921
H     4.926686     8.307144     3.656032
H     3.958567     9.039235     4.940761
H     4.360359     7.317398     5.016335
H     3.269147     9.171628     1.914663
H     1.566425     8.678867     1.997948
H     2.203967     9.854518     3.162049

--Link1--
70
DAD2- (THF)
C     0.190327    -0.871153     0.137099
C     0.406167    -0.717672     1.490052
N     1.251204    -0.970878    -0.767404
N    -0.565093    -1.093491     2.426169
C     1.200510    -0.576716    -2.055498
C     0.419974     0.526575    -2.604931
C     0.405845     0.766543    -3.980871
C     1.165659     0.024844    -4.889630
C     2.005062    -0.969225    -4.365178
C     2.054460    -1.275657    -3.007541
C    -0.247699     1.553728    -1.694933
H    -0.196038     1.593798    -4.358795
H     1.132589     0.232071    -5.956904
H     2.638847    -1.540869    -5.045490
C     2.999454    -2.396826    -2.585326
C    -0.743977    -0.502797     3.624788
C    -0.496055     0.890470     3.969496
C    -0.676853     1.333157     5.282811
C    -1.138030     0.504170     6.308666
C    -1.472100    -0.818069     5.975086
C    -1.310739    -1.324730     4.691132
C    -0.238920     1.939585     2.890858
H    -0.482324     2.381991     5.509410
H    -1.259592     0.876129     7.323745
H    -1.864983    -1.469247     6.754607
C    -1.709926    -2.753392     4.361460
C    -1.670226     1.941691    -2.120373
H    -0.313594     1.121612    -0.691855
C     0.630045     2.811763    -1.573771
H    -2.130122     2.598354    -1.371230
H    -1.683266     2.483388    -3.074754
H    -2.311107     1.059627    -2.230515
H     0.199276     3.528459    -0.861581
H     1.637078     2.557044    -1.223834
H     0.731092     3.320037    -2.541802
C     2.281272    -3.644977    -2.047587
H     3.511652    -2.709569    -3.508319
C     4.096572    -1.942000    -1.612272
H     4.796619    -2.763420    -1.406038
H     4.674387    -1.107422    -2.029169
H     3.650989    -1.614160    -0.668909
H     2.999014    -4.461155    -1.885830
H     1.783558    -3.425603    -1.099432
H     1.524124    -4.001610    -2.756924
H    -0.972853    -3.107650     3.627896
C    -1.701729    -3.718380     5.550371
C    -3.075728    -2.794589     3.656428
H    -3.321899    -3.812256     3.323118
H    -3.874613    -2.457717     4.330621
H    -3.068983    -2.144447     2.776072
H    -1.879634    -4.743728     5.202195
H    -0.739600    -3.707597     6.076307
H    -2.486697    -3.488748     6.282637
C     0.869910     2.942304     3.235801
H     0.067451     1.415891     1.979810
C    -1.539943     2.687418     2.551700
H    -1.387863     3.392300     1.723177
H    -2.329739     1.987975     2.254509
H    -1.906965     3.257991     3.415186
H     1.064069     3.607306     2.384814
H     0.602700     3.579814     4.088231
H     1.808855     2.433878     3.482108
C    -1.200928    -1.254071    -0.335252
C     1.812852    -0.458729     1.990418
H     1.807288    -0.009106     2.989865
H     2.383754    -1.400058     2.067437
H     2.374862     0.196934     1.316307
H    -1.284023    -1.182444    -1.424793
H    -1.436668    -2.293525    -0.053242
H    -1.985815    -0.631703     0.111460

--Link1--
71
ZnDADR (gas phase)
Zn    -0.056868     0.494315    -0.009935
N     0.273013     0.070031     2.078362
N     2.068301     0.140022     0.150668
C     2.255492    -0.761132     1.100691
C     1.268771    -0.796270     2.166172
C     1.367627    -1.859737     3.225500
C     3.344107    -1.799041     1.073858
H     0.594577    -1.727408     3.983704
H     1.265896    -2.868216     2.802935
H     2.343021    -1.822047     3.722653
H     4.051656    -1.601628     0.267313
H     3.895717    -1.808252     2.019872
H     2.939344    -2.810374     0.933983
C    -0.762491     0.115516     3.053693
C     2.955883     0.252043    -0.956826
C    -1.863464    -0.768690     3.026394
C    -2.872508    -0.597312     3.983266
C    -2.800911     0.402252     4.944326
C    -1.708942     1.267372     4.956865
C    -0.682864     1.151003     4.017676
H    -3.730697    -1.264528     3.973577
H    -3.593052     0.511809     5.680064
H    -1.660077     2.049284     5.708625
C     2.881715    -0.612150    -2.074115
C     3.758364    -0.387991    -3.142109
C     4.687550     0.645648    -3.118640
C     4.738412     1.495514    -2.018197
C     3.874208     1.328495    -0.933272
H     3.711347    -1.039206    -4.011268
H     5.362951     0.793283    -3.956979
H     5.458561     2.309452    -2.005360
C    -2.008213    -1.875407     1.992451
H    -1.098674    -1.884968     1.380804
C    -2.147839    -3.261473     2.639365
H    -2.167776    -4.040381     1.868751
H    -1.318031    -3.477036     3.319999
H    -3.076928    -3.345398     3.213875
C    -3.182624    -1.598663     1.042255
H    -4.134096    -1.567042     1.585032
H    -3.052307    -0.641337     0.527302
H    -3.254758    -2.384816     0.281913
C     0.470919     2.142776     3.985328
H     1.350094     1.611339     3.604290
C     0.842635     2.710108     5.358814
H     1.020100     1.914996     6.090756
H     1.757494     3.307177     5.278970
H     0.064414     3.370254     5.758142
C     0.161048     3.277334     2.995100
H    -0.050377     2.884371     1.995156
H    -0.715273     3.847740     3.323715
H     1.007997     3.968557     2.916792
C     3.943603     2.276172     0.254366
H     3.052440     2.089077     0.862596
C     3.913493     3.750796    -0.168258
H     4.811720     4.036288    -0.727230
H     3.044397     3.966731    -0.797644
H     3.862044     4.396401     0.715576
C     5.173077     1.982760     1.128166
H     5.188536     2.636556     2.007877
H     5.177379     0.944890     1.476844
H     6.101489     2.149184     0.569335
C     1.873718    -1.747558    -2.174088
H     1.333478    -1.802738    -1.221929
C     0.829107    -1.466143    -3.264463
H     0.087666    -2.272429    -3.303168
H     0.299052    -0.528916    -3.066240
H     1.297065    -1.390915    -4.252523
C     2.547105    -3.108246    -2.406373
H     3.048161    -3.147934    -3.379851
H     3.297378    -3.326504    -1.639779
H     1.799840    -3.909640    -2.390149

--Link1--
71
ZnDADU (gas phase)
Zn     0.436392     1.233383     0.365526
N     0.145684     0.100506     2.019516
N     2.077393     0.059993     0.176484
C     2.155708    -0.831512     1.176468
C     1.120619    -0.810321     2.163152
C     1.154570    -1.783013     3.310192
C     3.274384    -1.831758     1.281071
H     0.238559    -1.721455     3.900193
H     1.267027    -2.814351     2.957349
H     1.999388    -1.582526     3.981660
H     4.044054    -1.634833     0.532854
H     3.743270    -1.806098     2.271108
H     2.912264    -2.856439     1.126906
C    -0.926126     0.226422     2.942484
C     3.038462     0.126219    -0.866777
C    -2.144133    -0.446868     2.691651
C    -3.211066    -0.249912     3.574129
C    -3.092858     0.589968     4.676550
C    -1.891595     1.252543     4.907357
C    -0.794650     1.088947     4.055604
H    -4.153370    -0.761113     3.392691
H    -3.933816     0.730802     5.350219
H    -1.805608     1.914815     5.765269
C     2.858031    -0.648306    -2.036390
C     3.778829    -0.507835    -3.079396
C     4.852471     0.371680    -2.984149
C     5.014396     1.132539    -1.831124
C     4.120905     1.029956    -0.760109
H     3.650619    -1.094734    -3.985533
H     5.556934     0.466446    -3.806111
H     5.850751     1.823856    -1.762365
C     4.317572     1.900755     0.471364
H     3.562355     1.603096     1.205900
C     4.081415     3.383285     0.145165
H     4.174661     3.997139     1.048445
H     4.811009     3.750149    -0.585815
H     3.082038     3.542653    -0.273102
C     5.694650     1.693748     1.117721
H     5.775314     2.279989     2.040142
H     5.865458     0.641534     1.367653
H     6.505655     2.013264     0.453694
C     1.675115    -1.591161    -2.196594
H     1.158995    -1.637356    -1.232373
C     0.673283    -1.045156    -3.225868
H    -0.200852    -1.702185    -3.301473
H     0.324689    -0.044970    -2.947886
H     1.127640    -0.974754    -4.220791
C     2.106353    -3.019661    -2.556643
H     2.579701    -3.064452    -3.543798
H     2.819892    -3.418436    -1.828233
H     1.236188    -3.685378    -2.580956
C    -2.323613    -1.350933     1.481727
H    -1.352088    -1.425432     0.982633
C    -3.310773    -0.740033     0.475521
H    -2.986233     0.256127     0.157010
H    -3.394678    -1.372302    -0.415897
H    -4.311537    -0.640969     0.911274
C    -2.749461    -2.772709     1.874221
H    -2.042999    -3.221736     2.579976
H    -3.739738    -2.783797     2.343204
H    -2.798991    -3.414747     0.987440
C     0.487944     1.862508     4.321078
H     1.240434     1.504126     3.611460
C     0.289277     3.363237     4.057796
H    -0.055128     3.543898     3.034134
H    -0.455499     3.789229     4.739765
H     1.228606     3.909232     4.202893
C     1.036781     1.622264     5.734369
H     0.361029     2.011649     6.503978
H     1.183714     0.555287     5.931021
H     2.000996     2.127809     5.859613

--Link1--
71
ZnDADBS (gas phase)
Zn     0.435169     1.224773     0.364749
N     0.145670     0.094913     2.020946
N     2.081841     0.058790     0.180120
C     2.158021    -0.835182     1.179152
C     1.121455    -0.816317     2.163847
C     1.152136    -1.790880     3.309365
C     3.276867    -1.835429     1.281579
H     0.222210    -1.750665     3.879230
H     1.295747    -2.818375     2.957373
H     1.976541    -1.572468     4.000630
H     4.061162    -1.617455     0.554568
H     3.724605    -1.834477     2.281412
H     2.921379    -2.856752     1.092302
C    -0.924646     0.222351     2.944684
C     3.041285     0.124170    -0.864016
C    -2.149069    -0.437001     2.687593
C    -3.214914    -0.237530     3.570849
C    -3.089590     0.591599     4.680551
C    -1.882095     1.240456     4.918121
C    -0.786086     1.073627     4.065867
H    -4.161850    -0.738296     3.384414
H    -3.929723     0.734756     5.354765
H    -1.790702     1.894555     5.781698
C     2.868376    -0.661628    -2.027484
C     3.787377    -0.520704    -3.071982
C     4.852543     0.369925    -2.984342
C     5.007513     1.141633    -1.837609
C     4.115273     1.039014    -0.765563
H     3.664513    -1.115857    -3.973448
H     5.555756     0.464757    -3.807370
H     5.837339     1.841344    -1.774650
C     4.303595     1.921149     0.459084
H     3.553334     1.619163     1.196987
C     4.048795     3.398259     0.122370
H     4.136001     4.020076     1.020800
H     4.772659     3.768382    -0.612667
H     3.046959     3.542547    -0.295650
C     5.684011     1.735733     1.104789
H     5.758880     2.329736     2.022721
H     5.867828     0.687534     1.362297
H     6.490183     2.060094     0.437232
C     1.692542    -1.614518    -2.180593
H     1.185037    -1.668510    -1.212213
C     0.677487    -1.072621    -3.199170
H    -0.192023    -1.736276    -3.270320
H     0.323290    -0.076162    -2.914665
H     1.123404    -0.994490    -4.197335
C     2.131408    -3.038269    -2.549726
H     2.593142    -3.076961    -3.542599
H     2.856788    -3.433067    -1.830909
H     1.266480    -3.711010    -2.565575
C    -2.335606    -1.329382     1.470121
H    -1.363452    -1.410457     0.973152
C    -3.313715    -0.699833     0.466544
H    -2.977980     0.295444     0.156786
H    -3.402474    -1.323920    -0.430160
H    -4.314309    -0.593419     0.900975
C    -2.777563    -2.749647     1.849973
H    -2.077478    -3.211987     2.553492
H    -3.768959    -2.754011     2.316704
H    -2.831949    -3.383837     0.957845
C     0.502687     1.835167     4.336261
H     1.257089     1.463433     3.635617
C     0.320961     3.335633     4.058863
H    -0.013736     3.511388     3.031052
H    -0.425618     3.773767     4.731123
H     1.264145     3.874087     4.207228
C     1.038581     1.601873     5.755539
H     0.363564     2.008152     6.516978
H     1.169989     0.535075     5.963868
H     2.008586     2.095848     5.882080

--Link1--
71
ZnDADR (hexane)
Zn     0.022520     0.359603    -0.047024
N     0.229384     0.115644     2.001563
N     2.072356     0.105495     0.118052
C     2.266714    -0.726397     1.154328
C     1.265684    -0.720325     2.178037
C     1.333461    -1.729845     3.291165
C     3.374730    -1.742581     1.202166
H     0.545581    -1.559577     4.026867
H     1.233492    -2.759783     2.920439
H     2.295842    -1.675928     3.812083
H     4.096021    -1.577697     0.399902
H     3.914349    -1.690681     2.154226
H     2.996097    -2.770434     1.110669
C    -0.832495     0.204614     2.942814
C     2.988847     0.183391    -0.966264
C    -1.937045    -0.682287     2.920228
C    -2.978073    -0.475773     3.833445
C    -2.941551     0.562117     4.758297
C    -1.851416     1.426621     4.771198
C    -0.792818     1.274899     3.870758
H    -3.834764    -1.145257     3.821462
H    -3.758838     0.698307     5.461848
H    -1.824481     2.241559     5.490697
C     2.936470    -0.710098    -2.064535
C     3.824722    -0.512955    -3.128720
C     4.753476     0.522053    -3.121148
C     4.795879     1.392980    -2.036901
C     3.921087     1.250613    -0.955695
H     3.789446    -1.187445    -3.980835
H     5.437157     0.651038    -3.956263
H     5.518285     2.205789    -2.032753
C    -2.042181    -1.835676     1.932902
H    -1.098164    -1.883661     1.378404
C    -2.236985    -3.188348     2.631977
H    -2.213714    -4.002698     1.898329
H    -1.453182    -3.378039     3.372685
H    -3.201681    -3.242740     3.149136
C    -3.157377    -1.592019     0.905981
H    -4.138380    -1.523814     1.390350
H    -2.989714    -0.660335     0.353462
H    -3.198598    -2.411301     0.178218
C     0.369851     2.256250     3.904394
H     1.035881     1.991725     3.078013
C     1.172995     2.140799     5.208044
H     1.542297     1.121526     5.363633
H     2.038876     2.813231     5.187935
H     0.564309     2.409901     6.079535
C    -0.095316     3.701554     3.678204
H    -0.653548     3.799609     2.740921
H    -0.743255     4.052733     4.489742
H     0.766662     4.377368     3.629876
C     3.985752     2.239343     0.199431
H     3.178084     1.978693     0.889449
C     3.745523     3.681298    -0.269159
H     4.538517     4.028252    -0.941866
H     2.793053     3.774920    -0.801869
H     3.720575     4.363096     0.589097
C     5.310862     2.130194     0.967461
H     5.313493     2.808173     1.829229
H     5.477352     1.113415     1.338918
H     6.165295     2.396141     0.333765
C     1.943040    -1.860645    -2.139083
H     1.409874    -1.900100    -1.182478
C     0.891876    -1.621559    -3.232466
H     0.159997    -2.438006    -3.250155
H     0.347222    -0.686161    -3.059895
H     1.353704    -1.563570    -4.224932
C     2.633201    -3.217011    -2.339981
H     3.128773    -3.279576    -3.315445
H     3.390475    -3.403894    -1.571507
H     1.897627    -4.028712    -2.294986

--Link1--
71
ZnDADU (hexane)
Zn     0.389651     1.171596     0.324574
N     0.151593     0.061280     2.027285
N     2.082178     0.019679     0.181410
C     2.178761    -0.848638     1.199694
C     1.145929    -0.825225     2.188990
C     1.204264    -1.775074     3.353709
C     3.314454    -1.826586     1.327859
H     0.327452    -1.666521     3.994357
H     1.249852    -2.818242     3.018043
H     2.094932    -1.602812     3.971119
H     4.022616    -1.717689     0.504676
H     3.864069    -1.685252     2.266688
H     2.953923    -2.862885     1.325730
C    -0.919215     0.198957     2.946162
C     3.042037     0.102396    -0.858460
C    -2.138542    -0.478485     2.704332
C    -3.210350    -0.263249     3.577288
C    -3.097706     0.599082     4.663406
C    -1.897243     1.266811     4.886182
C    -0.795788     1.085824     4.043122
H    -4.152139    -0.777529     3.401632
H    -3.942094     0.753503     5.330224
H    -1.815766     1.947220     5.730340
C     2.847147    -0.633813    -2.051948
C     3.762888    -0.471980    -3.097022
C     4.846799     0.393122    -2.982792
C     5.023696     1.118037    -1.808261
C     4.135991     0.992587    -0.734396
H     3.623077    -1.030644    -4.019273
H     5.547493     0.504954    -3.806210
H     5.866928     1.799484    -1.725451
C     4.340380     1.835709     0.515942
H     3.620248     1.490260     1.264022
C     4.036093     3.315441     0.236744
H     4.134081     3.910711     1.152446
H     4.726412     3.729901    -0.507333
H     3.017631     3.448037    -0.145171
C     5.743074     1.672366     1.116110
H     5.821032     2.227516     2.058256
H     5.972405     0.621712     1.323818
H     6.521020     2.056348     0.446351
C     1.652760    -1.559827    -2.230601
H     1.152788    -1.637402    -1.260034
C     0.640296    -0.966339    -3.221971
H    -0.240686    -1.613286    -3.310550
H     0.300527     0.024571    -2.899912
H     1.078542    -0.858540    -4.221114
C     2.060927    -2.977583    -2.652226
H     2.513511    -2.993335    -3.650314
H     2.782677    -3.413130    -1.952923
H     1.182585    -3.632939    -2.682644
C    -2.313778    -1.400948     1.506756
H    -1.331151    -1.515892     1.038386
C    -3.250501    -0.775686     0.462044
H    -2.882549     0.202044     0.130812
H    -3.333879    -1.421824    -0.420021
H    -4.258792    -0.631063     0.867523
C    -2.799806    -2.800586     1.905934
H    -2.137655    -3.259840     2.647746
H    -3.809828    -2.776675     2.330924
H    -2.830747    -3.457299     1.028611
C     0.483500     1.871010     4.294567
H     1.248338     1.476540     3.618603
C     0.291464     3.356028     3.950442
H    -0.032821     3.486245     2.911881
H    -0.465405     3.818275     4.594988
H     1.228699     3.909391     4.084032
C     1.006622     1.708323     5.727802
H     0.323291     2.145687     6.464613
H     1.145710     0.653814     5.988913
H     1.972758     2.214169     5.839788

--Link1--
71
ZnDADBS (hexane)
Zn     0.390183     1.165376     0.319248
N     0.164538     0.077808     2.038773
N     2.100864     0.036479     0.197914
C     2.166126    -0.867839     1.188127
C     1.131272    -0.843890     2.174901
C     1.151331    -1.835092     3.306057
C     3.265004    -1.890782     1.280578
H     0.281740    -1.710309     3.953563
H     1.152556    -2.868213     2.937352
H     2.049444    -1.719546     3.925743
H     4.009656    -1.740020     0.497057
H     3.778635    -1.841791     2.248189
H     2.875830    -2.912250     1.180755
C    -0.910963     0.212097     2.952040
C     3.055215     0.110137    -0.847199
C    -2.131616    -0.462744     2.708146
C    -3.204255    -0.245295     3.579642
C    -3.091479     0.615933     4.666676
C    -1.889803     1.280598     4.891991
C    -0.787837     1.097619     4.050128
H    -4.147110    -0.756991     3.402093
H    -3.936699     0.771693     5.332134
H    -1.807670     1.959869     5.737071
C     2.872298    -0.647862    -2.029292
C     3.785922    -0.487932    -3.076559
C     4.856925     0.394872    -2.975633
C     5.022601     1.140441    -1.812524
C     4.135795     1.018396    -0.737592
H     3.654728    -1.062024    -3.990499
H     5.556116     0.504096    -3.800683
H     5.856088     1.834931    -1.739417
C     4.326919     1.880875     0.501441
H     3.607755     1.536334     1.250918
C     4.007792     3.353372     0.201485
H     4.094712     3.961765     1.109648
H     4.696938     3.765950    -0.544758
H     2.989941     3.470215    -0.187351
C     5.729050     1.740055     1.108412
H     5.799054     2.310803     2.041829
H     5.966376     0.694780     1.333750
H     6.505787     2.119857     0.434815
C     1.688875    -1.590024    -2.196913
H     1.203586    -1.682517    -1.220204
C     0.654078    -1.001906    -3.168521
H    -0.219026    -1.660284    -3.251060
H     0.305115    -0.018628    -2.832926
H     1.077795    -0.879084    -4.172193
C     2.107851    -2.998947    -2.636912
H     2.535651    -3.002766    -3.645940
H     2.852714    -3.428367    -1.958452
H     1.238512    -3.666717    -2.650412
C    -2.308687    -1.383753     1.509630
H    -1.325694    -1.504470     1.043400
C    -3.239063    -0.752840     0.462564
H    -2.864231     0.222571     0.132102
H    -3.324325    -1.398566    -0.419637
H    -4.247314    -0.602130     0.865899
C    -2.804102    -2.780879     1.906276
H    -2.147994    -3.244463     2.650713
H    -3.815796    -2.751406     2.326866
H    -2.835157    -3.436984     1.028498
C     0.494505     1.876482     4.305069
H     1.253380     1.489245     3.618330
C     0.304731     3.366999     3.984681
H    -0.027829     3.513968     2.950978
H    -0.445139     3.822747     4.641913
H     1.244883     3.915255     4.118758
C     1.025522     1.689657     5.732456
H     0.344829     2.112157     6.480378
H     1.167764     0.630718     5.973319
H     1.991467     2.194978     5.848619

--Link1--
71
ZnDADR (toluene)
Zn     0.038920     0.346205    -0.031114
N     0.220651     0.116398     1.995601
N     2.067102     0.106924     0.110083
C     2.272417    -0.711152     1.165736
C     1.276833    -0.705305     2.183267
C     1.347524    -1.705352     3.305274
C     3.389167    -1.718144     1.216540
H     0.560622    -1.530389     4.041263
H     1.247493    -2.739410     2.945081
H     2.309858    -1.646537     3.825861
H     4.113251    -1.546291     0.417944
H     3.925543    -1.664308     2.170346
H     3.021181    -2.749867     1.120508
C    -0.838585     0.204414     2.937762
C     2.984681     0.183218    -0.971586
C    -1.945264    -0.680821     2.913024
C    -2.989015    -0.474605     3.823429
C    -2.952822     0.561041     4.751179
C    -1.859253     1.421466     4.770824
C    -0.798247     1.269286     3.872924
H    -3.846784    -1.142818     3.808058
H    -3.772015     0.697701     5.452601
H    -1.831607     2.233547     5.493704
C     2.931606    -0.710629    -2.070379
C     3.816992    -0.514520    -3.137330
C     4.747218     0.519529    -3.131737
C     4.794919     1.388425    -2.045778
C     3.922607     1.246357    -0.962202
H     3.779424    -1.189250    -3.989295
H     5.428775     0.648415    -3.968754
H     5.519581     2.199394    -2.042262
C    -2.045692    -1.835466     1.926847
H    -1.095567    -1.887233     1.383298
C    -2.251871    -3.186097     2.626194
H    -2.223286    -4.001892     1.894197
H    -1.475359    -3.376454     3.374499
H    -3.221794    -3.237137     3.134001
C    -3.149830    -1.590426     0.888500
H    -4.135478    -1.518057     1.362935
H    -2.975100    -0.659721     0.335806
H    -3.186869    -2.410757     0.161513
C     0.367742     2.246243     3.915556
H     1.038226     1.979427     3.093628
C     1.161327     2.126838     5.224507
H     1.525786     1.105969     5.381427
H     2.030211     2.795674     5.210333
H     0.548134     2.398077     6.092284
C    -0.090447     3.693530     3.687978
H    -0.641080     3.795413     2.746380
H    -0.743489     4.045672     4.495132
H     0.774307     4.366438     3.647143
C     3.994491     2.232929     0.194255
H     3.191468     1.970072     0.888715
C     3.751112     3.675693    -0.270100
H     4.539285     4.023468    -0.948191
H     2.794582     3.770817    -0.795643
H     3.732423     4.356193     0.589464
C     5.324455     2.123120     0.953450
H     5.331743     2.799251     1.816747
H     5.493349     1.105676     1.322165
H     6.175006     2.391079     0.315238
C     1.940632    -1.863526    -2.138553
H     1.418780    -1.906078    -1.175933
C     0.877821    -1.625295    -3.220702
H     0.147714    -2.443586    -3.233208
H     0.332137    -0.691234    -3.041951
H     1.329411    -1.563712    -4.217748
C     2.632051    -3.217523    -2.349327
H     3.117401    -3.277768    -3.330148
H     3.397582    -3.403220    -1.588665
H     1.899101    -4.031301    -2.297218

--Link1--
71
ZnDADU (toluene)
Zn     0.379776     1.172441     0.316940
N     0.150707     0.057969     2.026596
N     2.081816     0.018288     0.181325
C     2.180659    -0.847516     1.201401
C     1.147884    -0.824840     2.190521
C     1.209992    -1.771493     3.357670
C     3.318727    -1.822415     1.332418
H     0.330749    -1.668471     3.996027
H     1.264305    -2.815086     3.024537
H     2.097693    -1.591307     3.977236
H     4.025251    -1.717180     0.507266
H     3.870212    -1.674918     2.269308
H     2.960217    -2.859443     1.336978
C    -0.919083     0.196599     2.945233
C     3.040859     0.101971    -0.858042
C    -2.140015    -0.478526     2.702987
C    -3.212750    -0.260337     3.574301
C    -3.099829     0.602914     4.659916
C    -1.897920     1.268109     4.883869
C    -0.795629     1.083779     4.042408
H    -4.155378    -0.772975     3.397959
H    -3.944864     0.759806     5.325488
H    -1.816070     1.948993     5.727686
C     2.845742    -0.632901    -2.052729
C     3.759660    -0.468518    -3.099188
C     4.842832     0.397922    -2.985449
C     5.020745     1.121210    -1.809812
C     4.134659     0.992999    -0.734753
H     3.619248    -1.026241    -4.021992
H     5.542239     0.511768    -3.809808
H     5.863494     1.803379    -1.727151
C     4.340490     1.833882     0.516855
H     3.621688     1.486567     1.265296
C     4.035209     3.313950     0.240971
H     4.134084     3.907402     1.157845
H     4.724422     3.730404    -0.503126
H     3.015937     3.446927    -0.139085
C     5.744160     1.670119     1.114350
H     5.823297     2.223611     2.057460
H     5.973953     0.619106     1.320236
H     6.520874     2.055568     0.443902
C     1.652817    -1.561023    -2.230248
H     1.155529    -1.641239    -1.258536
C     0.636877    -0.967951    -3.218167
H    -0.242802    -1.616888    -3.306137
H     0.295061     0.021453    -2.893023
H     1.072614    -0.856998    -4.218145
C     2.062779    -2.977106    -2.655336
H     2.512579    -2.990460    -3.654788
H     2.787118    -3.412286    -1.958322
H     1.185614    -3.634236    -2.684053
C    -2.315147    -1.402401     1.506477
H    -1.331702    -1.520616     1.040686
C    -3.247934    -0.776396     0.458799
H    -2.876295     0.199678     0.126184
H    -3.331329    -1.423958    -0.422318
H    -4.256731    -0.628150     0.861920
C    -2.805951    -2.799949     1.906709
H    -2.146636    -3.259721     2.650879
H    -3.817163    -2.772783     2.328841
H    -2.835929    -3.458075     1.030321
C     0.485211     1.866000     4.295264
H     1.250905     1.467168     3.622897
C     0.298452     3.350426     3.945993
H    -0.022188     3.478442     2.905856
H    -0.458936     3.816963     4.586963
H     1.236997     3.901476     4.080546
C     1.003481     1.706509     5.730491
H     0.319450     2.148513     6.463958
H     1.138843     0.652327     5.995269
H     1.971034     2.209580     5.843418

--Link1--
71
ZnDADBS (toluene)
Zn     0.387531     1.174753     0.315634
N     0.168758     0.083478     2.041638
N     2.104834     0.039622     0.201464
C     2.162585    -0.872280     1.185139
C     1.127653    -0.847155     2.171488
C     1.138326    -1.848137     3.294161
C     3.252493    -1.905423     1.270923
H     0.279573    -1.709669     3.953343
H     1.111487    -2.878252     2.917476
H     2.046190    -1.758166     3.903652
H     4.000072    -1.755231     0.489974
H     3.765276    -1.868001     2.239566
H     2.855115    -2.922985     1.163161
C    -0.908505     0.217343     2.951658
C     3.057588     0.111433    -0.844100
C    -2.127798    -0.461286     2.709227
C    -3.202840    -0.241491     3.577395
C    -3.094185     0.625756     4.660381
C    -1.894127     1.294047     4.884724
C    -0.790098     1.108762     4.045836
H    -4.144423    -0.755908     3.400567
H    -3.941209     0.783186     5.323298
H    -1.814832     1.977729     5.726643
C     2.874480    -0.646953    -2.026387
C     3.786412    -0.485947    -3.075161
C     4.856764     0.398193    -2.975858
C     5.023458     1.143732    -1.812630
C     4.138116     1.020486    -0.736456
H     3.654585    -1.060197    -3.988976
H     5.554726     0.508141    -3.801975
H     5.856653     1.838772    -1.740398
C     4.330858     1.881705     0.503177
H     3.612967     1.535699     1.253175
C     4.010898     3.354400     0.205536
H     4.098879     3.961648     1.114454
H     4.698898     3.768351    -0.541122
H     2.992215     3.471595    -0.181466
C     5.733976     1.740649     1.107507
H     5.805288     2.310328     2.041564
H     5.971529     0.695056     1.331661
H     6.509523     2.121318     0.432919
C     1.691942    -1.590568    -2.192302
H     1.210882    -1.687258    -1.213945
C     0.652361    -1.000614    -3.157571
H    -0.219958    -1.660284    -3.239171
H     0.302654    -0.019278    -2.816499
H     1.071959    -0.873228    -4.162493
C     2.110943    -2.997209    -2.639106
H     2.533210    -2.997312    -3.650532
H     2.859892    -3.427722    -1.965699
H     1.242504    -3.666313    -2.649796
C    -2.300791    -1.388722     1.515037
H    -1.316892    -1.509383     1.050822
C    -3.231040    -0.765406     0.463433
H    -2.857351     0.208908     0.127912
H    -3.313654    -1.416152    -0.415424
H    -4.240286    -0.614602     0.864422
C    -2.793584    -2.784880     1.917944
H    -2.137646    -3.242937     2.666083
H    -3.806381    -2.755794     2.336077
H    -2.820796    -3.445704     1.043491
C     0.491263     1.888930     4.301493
H     1.247672     1.508758     3.608150
C     0.297511     3.381751     3.995358
H    -0.040223     3.537349     2.964456
H    -0.449338     3.831248     4.660398
H     1.237728     3.930040     4.129350
C     1.028119     1.690030     5.725019
H     0.347164     2.100673     6.479421
H     1.177215     0.629228     5.953713
H     1.991894     2.199164     5.843398

--Link1--
71
ZnDADR (chlorobenzene)
Zn     0.177101     0.067642     0.108497
N     0.157773    -0.202845     1.997792
N     2.063464    -0.208985     0.048983
C     2.414836    -0.678921     1.334280
C     1.449706    -0.675183     2.321929
C     1.609022    -1.346215     3.659754
C     3.754807    -1.351473     1.466342
H     1.291283    -0.695872     4.482797
H     0.989665    -2.253278     3.727247
H     2.640558    -1.636760     3.861941
H     4.570694    -0.704661     1.123898
H     3.981364    -1.634071     2.494996
H     3.806368    -2.263457     0.852770
C    -0.841506     0.031019     2.956314
C     2.998434     0.013602    -0.975345
C    -2.041753    -0.737067     2.935731
C    -3.066834    -0.436677     3.840453
C    -2.930881     0.578375     4.783424
C    -1.751307     1.319526     4.815148
C    -0.707900     1.076430     3.915871
H    -3.984309    -1.020489     3.818331
H    -3.734051     0.790564     5.485030
H    -1.649570     2.121909     5.542417
C     2.950253    -0.767538    -2.166045
C     3.827137    -0.474828    -3.217273
C     4.769534     0.544718    -3.116110
C     4.829845     1.297376    -1.944969
C     3.958592     1.061978    -0.876317
H     3.782648    -1.067698    -4.128167
H     5.449092     0.751371    -3.939436
H     5.557346     2.102454    -1.869605
C    -2.233236    -1.875092     1.944442
H    -1.244142    -2.091446     1.526515
C    -2.748001    -3.163589     2.598288
H    -2.760197    -3.980470     1.866764
H    -2.108132    -3.469394     3.433242
H    -3.769476    -3.054200     2.980679
C    -3.150612    -1.461312     0.783716
H    -4.162007    -1.235015     1.142460
H    -2.783375    -0.562338     0.272130
H    -3.230673    -2.263762     0.039830
C     0.504161     1.999195     3.916630
H     1.287914     1.517223     3.324943
C     1.076020     2.256700     5.316450
H     1.302949     1.320703     5.838525
H     2.005278     2.833929     5.243703
H     0.385579     2.831514     5.944805
C     0.161243     3.330321     3.228215
H    -0.203692     3.171933     2.206992
H    -0.617551     3.870056     3.780824
H     1.044257     3.978287     3.172838
C     3.989987     1.994691     0.327566
H     3.416252     1.520180     1.129006
C     3.296599     3.324682    -0.009550
H     3.831414     3.856610    -0.805924
H     2.266454     3.165813    -0.348314
H     3.264094     3.980036     0.869131
C     5.403971     2.253040     0.863066
H     5.355650     2.839924     1.787859
H     5.928150     1.317459     1.086828
H     6.017304     2.818388     0.151608
C     1.959538    -1.911626    -2.320199
H     1.558370    -2.110890    -1.320645
C     0.782669    -1.518668    -3.226065
H     0.040952    -2.325301    -3.279596
H     0.273394    -0.615424    -2.866254
H     1.123733    -1.309301    -4.247172
C     2.610612    -3.206891    -2.821472
H     2.980876    -3.113128    -3.848941
H     3.454041    -3.499875    -2.186746
H     1.881410    -4.025889    -2.811480

--Link1--
71
ZnDADU (chlorobenzene)
Zn     0.237209     0.891568     0.172209
N     0.228125    -0.010656     2.032660
N     2.095093     0.004502     0.124902
C     2.353473    -0.697872     1.238847
C     1.354325    -0.704277     2.261901
C     1.591691    -1.475247     3.531810
C     3.630454    -1.468417     1.435711
H     0.695773    -1.492858     4.155422
H     1.878044    -2.512386     3.321466
H     2.403922    -1.037099     4.126427
H     4.320784    -1.306021     0.605917
H     4.139143    -1.176303     2.362192
H     3.440666    -2.547421     1.505365
C    -0.819766     0.097724     2.976078
C     2.999857     0.098446    -0.958890
C    -1.986824    -0.688455     2.811671
C    -3.054406    -0.505846     3.698792
C    -2.987465     0.427209     4.729328
C    -1.838719     1.201324     4.879012
C    -0.746083     1.058887     4.016727
H    -3.953966    -1.105503     3.579661
H    -3.825641     0.554016     5.410107
H    -1.794252     1.936108     5.679005
C     2.905126    -0.817185    -2.036376
C     3.746417    -0.645988    -3.141719
C     4.663964     0.400138    -3.199005
C     4.745430     1.298124    -2.137922
C     3.925519     1.170086    -1.010778
H     3.679594    -1.341797    -3.974860
H     5.308973     0.516495    -4.066471
H     5.457481     2.118759    -2.187528
C    -2.108303    -1.708122     1.688488
H    -1.139675    -1.745339     1.179822
C    -2.409928    -3.119526     2.210340
H    -2.415134    -3.838173     1.382230
H    -1.657924    -3.447541     2.936486
H    -3.390627    -3.171827     2.697371
C    -3.156338    -1.273259     0.653564
H    -4.156097    -1.212095     1.099775
H    -2.915731    -0.289337     0.233704
H    -3.202692    -1.991179    -0.174213
C     0.463092     1.971744     4.165744
H     1.285743     1.524730     3.599695
C     0.935098     2.121757     5.616964
H     1.121078     1.147882     6.083178
H     1.868571     2.695511     5.650740
H     0.204133     2.655687     6.234803
C     0.177014     3.347678     3.543092
H    -0.105573     3.257020     2.487653
H    -0.643327     3.852773     4.067124
H     1.062630     3.991941     3.601774
C     4.023039     2.193970     0.110997
H     3.372567     1.851686     0.921602
C     3.503939     3.565609    -0.345993
H     4.115866     3.971899    -1.160078
H     2.470131     3.500623    -0.704706
H     3.529714     4.283603     0.482526
C     5.444650     2.310894     0.677087
H     5.458236     2.998583     1.530970
H     5.821553     1.341030     1.019830
H     6.148677     2.699003    -0.068167
C     1.888019    -1.949294    -2.029661
H     1.449949    -1.987425    -1.027525
C     0.747224    -1.667789    -3.019431
H    -0.007151    -2.462704    -2.976782
H     0.249468    -0.717272    -2.793603
H     1.120431    -1.613905    -4.049154
C     2.523778    -3.317737    -2.307272
H     2.930920    -3.380068    -3.323054
H     3.338081    -3.531707    -1.606290
H     1.774146    -4.111358    -2.205918

--Link1--
71
ZnDADBS (chlorobenzene)
Zn     0.390657     1.203109     0.355159
N     0.209690     0.094796     2.097815
N     2.129625     0.064122     0.242358
C     2.144167    -0.910624     1.166873
C     1.116987    -0.894082     2.159585
C     1.073865    -1.969010     3.214240
C     3.169762    -2.012205     1.170954
H     0.199389    -1.853789     3.856736
H     1.044125    -2.973347     2.771840
H     1.965783    -1.932216     3.854376
H     3.992141    -1.787108     0.483161
H     3.593566    -2.160429     2.174760
H     2.730127    -2.978690     0.865964
C    -0.877342     0.205137     2.993928
C     3.060900     0.136426    -0.817490
C    -2.092963    -0.482439     2.743147
C    -3.179179    -0.265280     3.597708
C    -3.086774     0.606251     4.681248
C    -1.890487     1.277693     4.918599
C    -0.776801     1.094161     4.094194
H    -4.116227    -0.785036     3.411855
H    -3.941909     0.761874     5.334430
H    -1.823364     1.961393     5.763260
C     2.870024    -0.617071    -2.004588
C     3.766910    -0.442982    -3.065053
C     4.834108     0.447292    -2.974963
C     5.009385     1.188573    -1.810507
C     4.138424     1.054353    -0.723586
H     3.624869    -1.013384    -3.979112
H     5.520360     0.566486    -3.809807
H     5.839154     1.890663    -1.743338
C     4.344527     1.907107     0.518715
H     3.621849     1.568366     1.267396
C     4.052043     3.385783     0.229100
H     4.147401     3.985376     1.141406
H     4.749024     3.793985    -0.511756
H     3.034262     3.523420    -0.158922
C     5.745444     1.738440     1.120294
H     5.831191     2.308644     2.054205
H     5.960323     0.687331     1.346683
H     6.526619     2.101080     0.442013
C     1.689615    -1.564552    -2.165862
H     1.224954    -1.680349    -1.181911
C     0.631215    -0.963763    -3.103994
H    -0.237891    -1.628119    -3.182697
H     0.280869     0.008721    -2.735865
H     1.035088    -0.815207    -4.112924
C     2.107278    -2.961118    -2.646852
H     2.506940    -2.938249    -3.666448
H     2.873292    -3.397020    -1.997362
H     1.241572    -3.633857    -2.647135
C    -2.249663    -1.414015     1.549944
H    -1.262269    -1.534720     1.095854
C    -3.170435    -0.794837     0.484540
H    -2.790573     0.176868     0.148261
H    -3.244828    -1.450876    -0.391204
H    -4.183774    -0.642982     0.876784
C    -2.747974    -2.808316     1.949853
H    -2.102549    -3.263667     2.708700
H    -3.767094    -2.778133     2.352850
H    -2.761796    -3.472338     1.077450
C     0.502180     1.879409     4.346488
H     1.304409     1.381142     3.792302
C     0.379404     3.306796     3.790418
H     0.142702     3.299898     2.717852
H    -0.415002     3.860624     4.303190
H     1.317265     3.859579     3.923305
C     0.915751     1.907617     5.822561
H     0.206043     2.472514     6.439788
H     0.991890     0.898618     6.239521
H     1.893358     2.391992     5.931518

--Link1--
71
ZnDADR (THF)
C     3.705861    -1.153248    -0.936563
C     2.847444    -0.015950    -1.030053
C     2.898429     0.785367    -2.208671
C     3.798356     0.441078    -3.227491
C     4.655019    -0.651061    -3.121837
C     4.598405    -1.438504    -1.975174
N     1.937434     0.285324    -0.002970
C     2.359414     0.622942     1.306243
C     3.770342     1.127845     1.449971
Zn     0.049974     0.016254     0.131513
N     0.087823     0.285338     2.019401
C    -0.884095     0.039034     3.002581
C    -2.039441     0.870715     3.073930
C    -3.045007     0.577823     4.002441
C    -2.932182    -0.494843     4.882854
C    -1.798221    -1.302716     4.823198
C    -0.778045    -1.067685     3.895133
C     1.426598     0.633092     2.323221
C     1.676634     1.186377     3.700849
H     1.395831     0.476925     4.488286
H     2.722482     1.447717     3.865720
H     1.077513     2.092288     3.876459
H     4.509687     0.375611     1.149295
H     3.945767     2.002643     0.808091
H     4.009448     1.417002     2.473895
C    -2.204686     2.070115     2.153216
H    -3.928135     1.211548     4.048372
H    -3.718452    -0.701031     5.605257
H    -1.716581    -2.150796     5.499623
C     0.370121    -2.062924     3.789290
C     2.033003     2.017770    -2.469546
H     3.836706     1.063628    -4.120058
H     5.353193    -0.885513    -3.921788
H     5.248500    -2.306888    -1.895362
C     3.593589    -2.132317     0.225420
H     2.455470     2.468242    -3.378020
C     0.582372     1.669373    -2.831416
C     2.101129     3.107547    -1.392357
H     1.560679     3.999726    -1.733111
H     1.662513     2.777915    -0.447818
H     3.138092     3.403467    -1.198446
H     0.045994     2.564244    -3.170339
H     0.538086     0.924769    -3.634051
H     0.029105     1.270918    -1.971769
C     4.947678    -2.587280     0.783770
H     3.057094    -1.628979     1.035166
C     2.757173    -3.352079    -0.195148
H     4.798378    -3.191500     1.686349
H     5.503034    -3.205720     0.068897
H     5.581953    -1.735355     1.052427
H     2.621306    -4.041014     0.647137
H     1.763320    -3.055273    -0.549954
H     3.249026    -3.904679    -1.005114
C    -3.222125     1.784874     1.038323
C    -2.578869     3.354049     2.904579
H    -1.229514     2.235149     1.682900
H    -3.293226     2.632057     0.344887
H    -2.947556     0.895916     0.456149
H    -4.221957     1.605866     1.452103
H    -2.583214     4.208247     2.216770
H    -3.576400     3.292919     3.355130
H    -1.862250     3.570266     3.704656
C     0.980714    -2.441560     5.144337
C    -0.089724    -3.325979     3.043039
H     1.159123    -1.597007     3.191244
H     0.743276    -4.027571     2.914852
H    -0.881844    -3.843632     3.597891
H    -0.482307    -3.085065     2.048402
H     1.869098    -3.066722     4.995847
H     1.285512    -1.555884     5.712616
H     0.282037    -3.013768     5.765837

--Link1--
71
ZnDADU (THF)
C     3.725574    -1.139153    -1.034893
C     2.843516    -0.025236    -1.040699
C     2.821515     0.854725    -2.155028
C     3.697614     0.604078    -3.220331
C     4.570038    -0.480591    -3.219093
C     4.573615    -1.344889    -2.129067
N     1.927958     0.137618     0.025794
C     2.287308     0.644815     1.216494
C     3.641984     1.250669     1.466360
Zn     0.030483    -0.704148     0.076070
N     0.149443     0.017510     2.030701
C    -0.880978    -0.085128     2.993054
C    -1.958127     0.835516     2.964214
C    -3.017783     0.664739     3.862742
C    -3.032060    -0.387429     4.774428
C    -1.972151    -1.291030     4.792240
C    -0.889724    -1.163058     3.914339
C     1.326699     0.612677     2.274930
C     1.661944     1.237119     3.602620
H     0.820825     1.167896     4.294927
H     2.525422     0.748811     4.071757
H     1.920624     2.297541     3.492801
H     4.254600     1.236935     0.563245
H     3.557730     2.292257     1.799931
H     4.187145     0.711940     2.251681
C    -1.993057     1.990196     1.974167
H    -3.847517     1.368021     3.846258
H    -3.863824    -0.504247     5.464938
H    -1.988802    -2.116646     5.500001
C     0.223378    -2.200478     3.938372
C     1.888852     2.054501    -2.303018
H     3.688190     1.281676    -4.072135
H     5.237038    -0.651214    -4.060545
H     5.244250    -2.200798    -2.129182
C     3.727904    -2.150120     0.104016
H     2.227117     2.561454    -3.216475
C     0.434525     1.637718    -2.561244
C     1.983022     3.097249    -1.182152
H     1.427307     3.997823    -1.470611
H     1.561072     2.732062    -0.242744
H     3.021852     3.393426    -0.999004
H    -0.187159     2.520490    -2.755533
H     0.360949     0.974550    -3.430528
H     0.006162     1.106077    -1.702102
C     5.137600    -2.476784     0.613021
H     3.174711    -1.712746     0.939630
C     2.989105    -3.432063    -0.311369
H     5.078587    -3.124529     1.495574
H     5.734324    -3.005438    -0.139050
H     5.683267    -1.570105     0.896747
H     2.950892    -4.144450     0.521622
H     1.958495    -3.216031    -0.618152
H     3.493479    -3.923359    -1.152206
C    -3.132815     1.821276     0.959071
C    -2.083583     3.352423     2.675088
H    -1.050986     1.967961     1.417552
H    -3.114474     2.631753     0.220504
H    -3.046362     0.870765     0.419451
H    -4.112413     1.840113     1.451456
H    -2.035434     4.163904     1.939196
H    -3.024855     3.462094     3.226440
H    -1.261125     3.492347     3.385392
C     0.815065    -2.402000     5.339560
C    -0.262307    -3.536577     3.356054
H     1.026740    -1.835438     3.291723
H     0.555627    -4.266637     3.328582
H    -1.071217    -3.961697     3.962247
H    -0.639162    -3.412403     2.334218
H     1.669674    -3.087438     5.294941
H     1.164038    -1.456398     5.768842
H     0.084557    -2.835035     6.032687

--Link1--
71
ZnDADBS (THF)
C     3.705861    -1.153248    -0.936563
C     2.847444    -0.015950    -1.030053
C     2.898429     0.785367    -2.208671
C     3.798356     0.441078    -3.227491
C     4.655019    -0.651061    -3.121837
C     4.598405    -1.438504    -1.975174
N     1.937434     0.285324    -0.002970
C     2.359414     0.622942     1.306243
C     3.770342     1.127845     1.449971
Zn     0.049974     0.016254     0.131513
N     0.087823     0.285338     2.019401
C    -0.884095     0.039034     3.002581
C    -2.039441     0.870715     3.073930
C    -3.045007     0.577823     4.002441
C    -2.932182    -0.494843     4.882854
C    -1.798221    -1.302716     4.823198
C    -0.778045    -1.067685     3.895133
C     1.426598     0.633092     2.323221
C     1.676634     1.186377     3.700849
H     1.395831     0.476925     4.488286
H     2.722482     1.447717     3.865720
H     1.077513     2.092288     3.876459
H     4.509687     0.375611     1.149295
H     3.945767     2.002643     0.808091
H     4.009448     1.417002     2.473895
C    -2.204686     2.070115     2.153216
H    -3.928135     1.211548     4.048372
H    -3.718452    -0.701031     5.605257
H    -1.716581    -2.150796     5.499623
C     0.370121    -2.062924     3.789290
C     2.033003     2.017770    -2.469546
H     3.836706     1.063628    -4.120058
H     5.353193    -0.885513    -3.921788
H     5.248500    -2.306888    -1.895362
C     3.593589    -2.132317     0.225420
H     2.455470     2.468242    -3.378020
C     0.582372     1.669373    -2.831416
C     2.101129     3.107547    -1.392357
H     1.560679     3.999726    -1.733111
H     1.662513     2.777915    -0.447818
H     3.138092     3.403467    -1.198446
H     0.045994     2.564244    -3.170339
H     0.538086     0.924769    -3.634051
H     0.029105     1.270918    -1.971769
C     4.947678    -2.587280     0.783770
H     3.057094    -1.628979     1.035166
C     2.757173    -3.352079    -0.195148
H     4.798378    -3.191500     1.686349
H     5.503034    -3.205720     0.068897
H     5.581953    -1.735355     1.052427
H     2.621306    -4.041014     0.647137
H     1.763320    -3.055273    -0.549954
H     3.249026    -3.904679    -1.005114
C    -3.222125     1.784874     1.038323
C    -2.578869     3.354049     2.904579
H    -1.229514     2.235149     1.682900
H    -3.293226     2.632057     0.344887
H    -2.947556     0.895916     0.456149
H    -4.221957     1.605866     1.452103
H    -2.583214     4.208247     2.216770
H    -3.576400     3.292919     3.355130
H    -1.862250     3.570266     3.704656
C     0.980714    -2.441560     5.144337
C    -0.089724    -3.325979     3.043039
H     1.159123    -1.597007     3.191244
H     0.743276    -4.027571     2.914852
H    -0.881844    -3.843632     3.597891
H    -0.482307    -3.085065     2.048402
H     1.869098    -3.066722     4.995847
H     1.285512    -1.555884     5.712616
H     0.282037    -3.013768     5.765837

--Link1--
71
ZnDADR (dichloroethane)
Zn     0.188410    -0.041580     0.122611
N     0.187824    -0.300400     2.025459
N     2.089556    -0.305478     0.078362
C     2.468366    -0.678385     1.387427
C     1.505019    -0.673722     2.375104
C     1.694515    -1.278485     3.741029
C     3.834902    -1.290557     1.545878
H     1.332611    -0.616860     4.536270
H     1.127261    -2.216864     3.840666
H     2.739542    -1.500177     3.961596
H     4.626494    -0.631712     1.171042
H     4.075031    -1.519357     2.584998
H     3.917455    -2.226663     0.972275
C    -0.812457    -0.019688     2.964709
C     3.006468    -0.039583    -0.946611
C    -2.020927    -0.780621     2.942848
C    -3.054412    -0.461001     3.829833
C    -2.924843     0.570855     4.757685
C    -1.744064     1.309836     4.786241
C    -0.690431     1.047552     3.903155
H    -3.974095    -1.040778     3.810142
H    -3.734556     0.797418     5.447324
H    -1.649558     2.128687     5.496185
C     2.952903    -0.811394    -2.146955
C     3.814502    -0.502538    -3.205079
C     4.747743     0.527916    -3.107359
C     4.808833     1.275782    -1.933438
C     3.951813     1.024476    -0.855931
H     3.770851    -1.090042    -4.119033
H     5.417396     0.746000    -3.935965
H     5.523991     2.092519    -1.862782
C    -2.193058    -1.924037     1.954803
H    -1.182188    -2.258355     1.694030
C    -2.950044    -3.129833     2.522272
H    -2.911817    -3.963215     1.810772
H    -2.509486    -3.473058     3.464950
H    -4.008485    -2.910437     2.704681
C    -2.862396    -1.441111     0.659209
H    -3.875213    -1.067870     0.854218
H    -2.297820    -0.620751     0.194999
H    -2.936027    -2.253338    -0.074548
C     0.510875     1.984658     3.888513
H     1.307060     1.497146     3.317858
C     1.067368     2.293196     5.284265
H     1.303181     1.377199     5.837229
H     1.988958     2.881307     5.201126
H     0.363309     2.877216     5.888573
C     0.155292     3.290050     3.157972
H    -0.198536     3.096632     2.138803
H    -0.635398     3.834270     3.689005
H     1.029500     3.948850     3.091147
C     3.972619     1.968967     0.339486
H     3.416177     1.491040     1.151360
C     3.245777     3.278775    -0.007074
H     3.763478     3.813731    -0.812772
H     2.217123     3.092450    -0.336432
H     3.204784     3.943069     0.864569
C     5.383635     2.268228     0.861659
H     5.327276     2.864263     1.780198
H     5.933120     1.348786     1.092100
H     5.977092     2.840705     0.139124
C     1.961216    -1.956824    -2.283436
H     1.722683    -2.278333    -1.262944
C     0.650455    -1.484855    -2.930904
H    -0.079543    -2.301966    -2.985332
H     0.191408    -0.664303    -2.362169
H     0.823701    -1.117067    -3.949635
C     2.514486    -3.171996    -3.036171
H     2.673580    -2.966879    -4.101213
H     3.467223    -3.507443    -2.611537
H     1.805683    -4.006008    -2.971064

--Link1--
71
ZnDADU (dichloroethane)
Zn     0.227175     0.893195     0.163886
N     0.226885    -0.012652     2.032804
N     2.093600     0.004881     0.123463
C     2.353502    -0.695507     1.238224
C     1.354902    -0.703525     2.261445
C     1.594817    -1.474818     3.530897
C     3.632278    -1.463141     1.436074
H     0.697243    -1.500603     4.152068
H     1.889795    -2.509273     3.319301
H     2.402066    -1.031390     4.128463
H     4.325382    -1.294464     0.609706
H     4.136314    -1.174025     2.366000
H     3.445490    -2.543119     1.499625
C    -0.818406     0.095193     2.977376
C     2.997751     0.098810    -0.959422
C    -1.988600    -0.686627     2.811143
C    -3.056379    -0.502641     3.698111
C    -2.986666     0.427663     4.731395
C    -1.834696     1.197109     4.883918
C    -0.742082     1.053004     4.021536
H    -3.958029    -1.098847     3.576711
H    -3.824792     0.555756     5.412153
H    -1.788063     1.929695     5.685905
C     2.903950    -0.817539    -2.036832
C     3.741913    -0.644136    -3.144642
C     4.656634     0.404813    -3.204336
C     4.738849     1.302687    -2.142766
C     3.921808     1.172150    -1.013523
H     3.674728    -1.340191    -3.977660
H     5.299059     0.523076    -4.073587
H     5.449027     2.125000    -2.193538
C    -2.111986    -1.703790     1.686050
H    -1.141757    -1.745677     1.180841
C    -2.424333    -3.114030     2.204584
H    -2.430316    -3.831023     1.375024
H    -1.676709    -3.447744     2.932847
H    -3.407387    -3.160902     2.687497
C    -3.153412    -1.260563     0.648081
H    -4.153913    -1.191881     1.091773
H    -2.902385    -0.278710     0.228997
H    -3.202569    -1.978116    -0.179897
C     0.470132     1.961321     4.172851
H     1.293111     1.510093     3.610661
C     0.938032     2.112876     5.625116
H     1.120641     1.139105     6.093142
H     1.873031     2.684093     5.659951
H     0.206480     2.649799     6.239696
C     0.190716     3.336697     3.545909
H    -0.088389     3.243895     2.489575
H    -0.629283     3.845746     4.066858
H     1.078621     3.977715     3.605835
C     4.021173     2.194473     0.109335
H     3.373132     1.850479     0.921135
C     3.500057     3.566311    -0.344514
H     4.109818     3.973419    -1.159928
H     2.464808     3.500813    -0.699364
H     3.528245     4.283134     0.484966
C     5.444304     2.311244     0.671488
H     5.459742     2.998295     1.525878
H     5.821650     1.340959     1.012929
H     6.145794     2.699947    -0.075915
C     1.890811    -1.953027    -2.026510
H     1.458946    -1.994958    -1.021849
C     0.743264    -1.672404    -3.008617
H    -0.007669    -2.470507    -2.964144
H     0.243175    -0.724745    -2.775247
H     1.110850    -1.613711    -4.040198
C     2.529494    -3.318522    -2.311360
H     2.931518    -3.376408    -3.329477
H     3.347697    -3.531720    -1.614498
H     1.782608    -4.114492    -2.208027

--Link1--
71
ZnDADBS (dichloroethane)
Zn     0.390785     1.216841     0.375390
N     0.227167     0.100825     2.125848
N     2.138964     0.079186     0.261927
C     2.132565    -0.924187     1.157171
C     1.110301    -0.913145     2.152666
C     1.044092    -2.023358     3.166818
C     3.132896    -2.048387     1.128935
H     0.226370    -1.865190     3.872547
H     0.897048    -3.002268     2.692778
H     1.974863    -2.089228     3.743789
H     3.894828    -1.880150     0.365401
H     3.642681    -2.150242     2.094512
H     2.655734    -3.015094     0.921302
C    -0.865652     0.196271     3.017131
C     3.062630     0.155391    -0.805236
C    -2.068033    -0.514160     2.774437
C    -3.157721    -0.306639     3.629903
C    -3.078991     0.575494     4.703856
C    -1.893762     1.272025     4.934135
C    -0.778814     1.100993     4.106736
H    -4.086541    -0.842706     3.448871
H    -3.935869     0.721708     5.357104
H    -1.838013     1.962734     5.771620
C     2.855590    -0.578943    -2.001397
C     3.746217    -0.398321    -3.066423
C     4.821493     0.482327    -2.973286
C     5.013550     1.204766    -1.798204
C     4.149288     1.060891    -0.706686
H     3.592287    -0.953463    -3.988871
H     5.502443     0.606774    -3.811828
H     5.849258     1.897503    -1.727809
C     4.376607     1.890810     0.548197
H     3.643032     1.559604     1.289547
C     4.123404     3.381831     0.280050
H     4.234153     3.964043     1.202767
H     4.833955     3.780397    -0.454063
H     3.111848     3.551538    -0.106843
C     5.772770     1.675072     1.147128
H     5.873430     2.230626     2.087131
H     5.957728     0.616295     1.360250
H     6.562393     2.024521     0.471558
C     1.668328    -1.516849    -2.168309
H     1.199258    -1.632024    -1.186462
C     0.617099    -0.906754    -3.108327
H    -0.255534    -1.565966    -3.191428
H     0.271215     0.066176    -2.738837
H     1.025153    -0.760203    -4.115623
C     2.078697    -2.914832    -2.649685
H     2.485800    -2.892404    -3.667194
H     2.836101    -3.360231    -1.995405
H     1.208310    -3.581479    -2.660472
C    -2.215334    -1.456569     1.588242
H    -1.223332    -1.583751     1.144218
C    -3.123712    -0.844363     0.510823
H    -2.736918     0.123054     0.168468
H    -3.191444    -1.508138    -0.359664
H    -4.139410    -0.686204     0.892883
C    -2.720020    -2.847348     1.995362
H    -2.086927    -3.295248     2.769108
H    -3.745792    -2.811849     2.380260
H    -2.718954    -3.518743     1.128555
C     0.487790     1.911620     4.339764
H     1.307728     1.374766     3.851689
C     0.374502     3.287415     3.663605
H     0.167990     3.190908     2.590263
H    -0.437465     3.875639     4.108507
H     1.305824     3.855249     3.777975
C     0.854357     2.067630     5.819563
H     0.130189     2.685770     6.362552
H     0.915195     1.096884     6.324397
H     1.830997     2.556675     5.912562

--Link1--
71
ZnDADR (1-pentanol)
Zn     0.181670    -0.047397     0.120057
N     0.196199    -0.305892     2.029906
N     2.089703    -0.309379     0.080054
C     2.477480    -0.666085     1.390084
C     1.516899    -0.663123     2.380356
C     1.714443    -1.262020     3.747723
C     3.849218    -1.266384     1.548895
H     1.355381    -0.599919     4.544211
H     1.149410    -2.201545     3.852716
H     2.760738    -1.482066     3.964794
H     4.635417    -0.606669     1.163752
H     4.096934    -1.482768     2.589097
H     3.936169    -2.208247     0.984732
C    -0.801911    -0.031233     2.971462
C     3.002042    -0.040247    -0.946681
C    -2.009137    -0.795091     2.948404
C    -3.039262    -0.487330     3.843290
C    -2.909053     0.536653     4.779929
C    -1.731842     1.281587     4.807273
C    -0.681917     1.031402     3.916342
H    -3.957405    -1.069852     3.822973
H    -3.716064     0.753694     5.476060
H    -1.638782     2.096172     5.522470
C     2.947316    -0.813301    -2.146718
C     3.806535    -0.505121    -3.206884
C     4.739082     0.526436    -3.112659
C     4.800373     1.277188    -1.940443
C     3.945342     1.026794    -0.861170
H     3.761719    -1.093526    -4.120416
H     5.407186     0.743915    -3.942914
H     5.513809     2.095943    -1.873826
C    -2.183636    -1.928158     1.949449
H    -1.173476    -2.255764     1.677283
C    -2.931636    -3.142962     2.508910
H    -2.894684    -3.968860     1.788409
H    -2.483239    -3.495261     3.444850
H    -3.989973    -2.930875     2.701015
C    -2.863629    -1.432063     0.664670
H    -3.879514    -1.072440     0.870567
H    -2.309887    -0.599670     0.209718
H    -2.933697    -2.234006    -0.080880
C     0.510404     1.979635     3.896432
H     1.312810     1.496262     3.330579
C     1.062575     2.306536     5.289323
H     1.303739     1.398225     5.853002
H     1.980949     2.899218     5.201234
H     0.355056     2.893268     5.887056
C     0.141382     3.274240     3.153717
H    -0.209857     3.067641     2.136059
H    -0.655356     3.815267     3.679287
H     1.008350     3.942167     3.080555
C     3.962114     1.977907     0.328894
H     3.415446     1.498992     1.147088
C     3.217407     3.276164    -0.022486
H     3.724741     3.812995    -0.833726
H     2.189583     3.074885    -0.346172
H     3.171226     3.945770     0.845039
C     5.371569     2.297458     0.842266
H     5.312437     2.895655     1.759412
H     5.934847     1.386289     1.073304
H     5.954333     2.875669     0.115489
C     1.956018    -1.958994    -2.280702
H     1.714869    -2.276665    -1.259546
C     0.647007    -1.488721    -2.932459
H    -0.084068    -2.305320    -2.983127
H     0.187832    -0.664706    -2.369443
H     0.822269    -1.128316    -3.953763
C     2.511481    -3.176854    -3.027094
H     2.672544    -2.977186    -4.092990
H     3.463758    -3.510483    -2.599270
H     1.803407    -4.011506    -2.959442

--Link1--
71
ZnDADU (1-pentanol)
Zn     0.233603     0.903849     0.161877
N     0.236160     0.011125     2.038753
N     2.098295    -0.005600     0.123698
C     2.352833    -0.700807     1.243525
C     1.357184    -0.689571     2.269051
C     1.587414    -1.457105     3.542252
C     3.622680    -1.481981     1.444992
H     0.808333    -1.245056     4.277475
H     1.589249    -2.540702     3.363347
H     2.555138    -1.208657     3.993427
H     4.210202    -1.523854     0.525348
H     4.254568    -1.037027     2.224959
H     3.412090    -2.511406     1.757910
C    -0.821142     0.101192     2.972107
C     3.012875     0.091880    -0.948572
C    -1.896653    -0.819465     2.909563
C    -2.985166    -0.644802     3.772551
C    -3.025772     0.408688     4.682750
C    -1.963243     1.308050     4.738567
C    -0.852992     1.175671     3.896486
H    -3.818138    -1.342922     3.729323
H    -3.880402     0.528617     5.344503
H    -2.000221     2.131495     5.448056
C     2.803294    -0.689358    -2.112726
C     3.655396    -0.511413    -3.209238
C     4.697199     0.411673    -3.173789
C     4.894392     1.178040    -2.026945
C     4.067589     1.039553    -0.906226
H     3.500151    -1.105528    -4.107166
H     5.350007     0.535772    -4.034666
H     5.703164     1.904752    -2.006658
C    -1.905108    -1.960373     1.902937
H    -0.905104    -2.013226     1.461180
C    -2.194452    -3.320150     2.550853
H    -2.098976    -4.120989     1.807951
H    -1.493931    -3.533023     3.366303
H    -3.210660    -3.371685     2.958710
C    -2.895794    -1.676595     0.763890
H    -3.923360    -1.606494     1.141144
H    -2.658335    -0.733498     0.256579
H    -2.866214    -2.478403     0.015960
C     0.271236     2.199356     3.955813
H     1.115067     1.790184     3.391524
C     0.761054     2.468190     5.383961
H     1.058572     1.541672     5.888107
H     1.631805     3.134284     5.364507
H    -0.006659     2.953120     5.997957
C    -0.148812     3.507648     3.268671
H    -0.442742     3.332912     2.226356
H    -0.999136     3.969468     3.785362
H     0.677744     4.228742     3.269424
C     4.275655     1.942504     0.301151
H     3.688757     1.530769     1.127627
C     3.737027     3.353448     0.018015
H     4.287182     3.827785    -0.803839
H     2.676374     3.326853    -0.258859
H     3.838523     3.992060     0.904011
C     5.737216     2.001656     0.761600
H     5.816230     2.577341     1.691394
H     6.140619     1.000516     0.950862
H     6.382069     2.488902     0.021089
C     1.668200    -1.698989    -2.198129
H     1.205352    -1.750043    -1.207290
C     0.588807    -1.236853    -3.187663
H    -0.245103    -1.949071    -3.210592
H     0.186106    -0.256347    -2.905095
H     0.989278    -1.156742    -4.205607
C     2.163436    -3.108210    -2.548939
H     2.597215    -3.149546    -3.554971
H     2.925277    -3.453103    -1.840553
H     1.330683    -3.821157    -2.520557

--Link1--
71
ZnDADBS (1-pentanol)
Zn     0.398134     1.223391     0.383876
N     0.236491     0.107410     2.137217
N     2.149551     0.085293     0.273971
C     2.132493    -0.926898     1.160503
C     1.110881    -0.915422     2.154891
C     1.031848    -2.036259     3.156114
C     3.122997    -2.059478     1.123153
H     0.247216    -1.853806     3.893290
H     0.825273    -3.001988     2.676238
H     1.978534    -2.150761     3.698113
H     3.859825    -1.914954     0.330497
H     3.667328    -2.141441     2.072264
H     2.633345    -3.027716     0.956450
C    -0.860792     0.195537     3.022894
C     3.071036     0.153606    -0.795200
C    -2.059312    -0.519857     2.776448
C    -3.152686    -0.317079     3.628663
C    -3.080587     0.564385     4.703449
C    -1.898637     1.265373     4.938552
C    -0.781008     1.099487     4.114066
H    -4.079291    -0.856259     3.444876
H    -3.940155     0.706588     5.354346
H    -1.848985     1.954934     5.777386
C     2.849374    -0.568609    -1.995973
C     3.737120    -0.390686    -3.064080
C     4.823994     0.475092    -2.968697
C     5.033148     1.183075    -1.787453
C     4.172998     1.040256    -0.692693
H     3.572090    -0.935914    -3.990686
H     5.502081     0.598560    -3.809934
H     5.879413     1.862783    -1.716473
C     4.411930     1.857439     0.568124
H     3.726124     1.478412     1.332137
C     4.070747     3.336716     0.333804
H     4.190474     3.913476     1.259015
H     4.727747     3.779500    -0.424814
H     3.035849     3.458588    -0.007603
C     5.838785     1.707374     1.110089
H     5.940913     2.243222     2.061384
H     6.091147     0.655838     1.288314
H     6.584291     2.119775     0.420123
C     1.652384    -1.493528    -2.163948
H     1.181417    -1.605320    -1.182453
C     0.607995    -0.872221    -3.103645
H    -0.271521    -1.522332    -3.187735
H     0.271277     0.103474    -2.732307
H     1.017019    -0.728248    -4.111080
C     2.049732    -2.894750    -2.646331
H     2.457386    -2.875876    -3.663826
H     2.802617    -3.348241    -1.992090
H     1.173315    -3.553697    -2.657500
C    -2.199997    -1.462145     1.589616
H    -1.206269    -1.588527     1.148980
C    -3.104288    -0.850233     0.508985
H    -2.716021     0.117459     0.168361
H    -3.167923    -1.513327    -0.362516
H    -4.122004    -0.692674     0.886328
C    -2.705243    -2.853167     1.994349
H    -2.078211    -3.299305     2.774256
H    -3.734603    -2.820008     2.370094
H    -2.694932    -3.526163     1.128679
C     0.483679     1.912454     4.347274
H     1.313147     1.350966     3.904150
C     0.395213     3.257376     3.608808
H     0.212462     3.114269     2.535951
H    -0.423004     3.869256     4.008575
H     1.327307     3.825092     3.718659
C     0.813971     2.131746     5.826902
H     0.084465     2.781884     6.323555
H     0.851754     1.184535     6.377167
H     1.793816     2.614085     5.922349

--Link1--
71
ZnDADR (acetone)
Zn     0.186589    -0.053230     0.119212
N     0.201148    -0.310995     2.033280
N     2.097456    -0.320242     0.089460
C     2.483491    -0.671669     1.400803
C     1.520367    -0.665172     2.389216
C     1.715603    -1.258409     3.759945
C     3.854315    -1.274058     1.564214
H     1.349525    -0.594657     4.551761
H     1.154982    -2.200432     3.866384
H     2.762218    -1.471711     3.982089
H     4.642752    -0.615221     1.182188
H     4.097686    -1.492181     2.605060
H     3.941357    -2.215467     0.999306
C    -0.802190    -0.029491     2.965890
C     3.006667    -0.047845    -0.937734
C    -2.014374    -0.786491     2.931672
C    -3.051910    -0.471538     3.815587
C    -2.925634     0.552528     4.753145
C    -1.744138     1.290638     4.791566
C    -0.686442     1.033744     3.911521
H    -3.973146    -1.048777     3.785545
H    -3.738570     0.775159     5.440485
H    -1.653506     2.106156     5.506010
C     2.940275    -0.810890    -2.144592
C     3.795881    -0.500243    -3.207037
C     4.736965     0.523745    -3.110134
C     4.809148     1.265199    -1.932314
C     3.957789     1.013070    -0.850321
H     3.741064    -1.081261    -4.124775
H     5.402062     0.743012    -3.942265
H     5.527478     2.079453    -1.863270
C    -2.185985    -1.920308     1.932565
H    -1.174924    -2.246300     1.662193
C    -2.933306    -3.135773     2.492530
H    -2.896753    -3.961163     1.771525
H    -2.484186    -3.488002     3.428131
H    -3.991339    -2.923084     2.685447
C    -2.864122    -1.427032     0.645367
H    -3.880382    -1.067430     0.849435
H    -2.309057    -0.596964     0.188628
H    -2.933140    -2.231732    -0.097186
C     0.509505     1.977883     3.900957
H     1.314571     1.490777     3.342346
C     1.051294     2.304467     5.298252
H     1.288049     1.395717     5.863044
H     1.970033     2.897430     5.217000
H     0.338540     2.890692     5.890140
C     0.152003     3.273165     3.153266
H    -0.190900     3.066260     2.132922
H    -0.646998     3.817473     3.671854
H     1.022383     3.937300     3.087452
C     3.983434     1.959746     0.343425
H     3.439491     1.479076     1.162255
C     3.239668     3.261299     0.001106
H     3.744797     3.799843    -0.810312
H     2.209870     3.063298    -0.317977
H     3.199935     3.927102     0.871799
C     5.396182     2.274346     0.851410
H     5.342362     2.871660     1.769375
H     5.957276     1.360917     1.078702
H     5.977004     2.851631     0.122434
C     1.940838    -1.949372    -2.282900
H     1.694462    -2.266066    -1.262786
C     0.636004    -1.470719    -2.937620
H    -0.097805    -2.284503    -2.992376
H     0.178126    -0.646570    -2.374432
H     0.816847    -1.109846    -3.957796
C     2.490972    -3.170227    -3.029088
H     2.659766    -2.968376    -4.093339
H     3.438151    -3.512284    -2.596667
H     1.775612    -3.999039    -2.967598

--Link1--
71
ZnDADU (acetone)
Zn     0.344140     1.191996     0.294207
N     0.153429     0.046384     2.033471
N     2.077198     0.005466     0.179023
C     2.186859    -0.848813     1.207371
C     1.158309    -0.826464     2.199718
C     1.235140    -1.764246     3.374210
C     3.333683    -1.813452     1.347730
H     0.361803    -1.659202     4.021014
H     1.289125    -2.810605     3.048996
H     2.128984    -1.575996     3.982691
H     4.027067    -1.728461     0.508714
H     3.898941    -1.635831     2.271473
H     2.981110    -2.851737     1.388391
C    -0.912662     0.184338     2.949603
C     3.034405     0.094562    -0.855399
C    -2.130809    -0.503278     2.716837
C    -3.213302    -0.268600     3.573084
C    -3.112986     0.620643     4.640875
C    -1.912846     1.292784     4.861870
C    -0.802467     1.092618     4.032891
H    -4.152928    -0.788176     3.399640
H    -3.965053     0.790640     5.294838
H    -1.838881     1.991744     5.692005
C     2.831249    -0.620107    -2.063140
C     3.736257    -0.439232    -3.115910
C     4.823134     0.424153    -2.996847
C     5.014328     1.124132    -1.807486
C     4.136477     0.977702    -0.726688
H     3.585982    -0.981092    -4.046972
H     5.515579     0.551843    -3.825590
H     5.859972     1.802491    -1.718937
C     4.357276     1.792436     0.539595
H     3.656715     1.420868     1.293480
C     4.030541     3.274629     0.301232
H     4.142863     3.848778     1.228938
H     4.701445     3.712107    -0.448046
H     3.000580     3.402731    -0.052559
C     5.773739     1.632118     1.106788
H     5.862129     2.166452     2.060184
H     6.016912     0.579082     1.287684
H     6.532584     2.041271     0.429725
C     1.638229    -1.547436    -2.242893
H     1.161952    -1.656631    -1.263588
C     0.600609    -0.929050    -3.192075
H    -0.276934    -1.580744    -3.282833
H     0.259584     0.046916    -2.825706
H     1.018491    -0.785903    -4.196016
C     2.043689    -2.948765    -2.717953
H     2.473345    -2.929880    -3.726334
H     2.781486    -3.401937    -2.046217
H     1.166729    -3.606310    -2.747326
C    -2.288862    -1.454452     1.539546
H    -1.291042    -1.622872     1.122557
C    -3.146933    -0.819347     0.434608
H    -2.714318     0.128567     0.091617
H    -3.220943    -1.489164    -0.430800
H    -4.164103    -0.616839     0.791644
C    -2.854240    -2.820141     1.949975
H    -2.249908    -3.284179     2.737657
H    -3.884274    -2.743281     2.317144
H    -2.863328    -3.498933     1.088952
C     0.475854     1.879821     4.282079
H     1.248176     1.465359     3.627122
C     0.293062     3.356092     3.897625
H    -0.012235     3.458914     2.849412
H    -0.472194     3.835147     4.520375
H     1.230603     3.909132     4.032069
C     0.977659     1.751700     5.726147
H     0.280936     2.203402     6.441785
H     1.118539     0.702829     6.010389
H     1.941013     2.263119     5.838583

--Link1--
71
ZnDADBS (acetone)
Zn     0.395136     1.221292     0.414774
N     0.244088     0.094106     2.162175
N     2.152764     0.101151     0.297290
C     2.121499    -0.940159     1.152464
C     1.104157    -0.943155     2.148826
C     1.007661    -2.094448     3.114160
C     3.089768    -2.090473     1.071889
H     0.258053    -1.902265     3.884664
H     0.739108    -3.033094     2.611219
H     1.966038    -2.270229     3.616930
H     3.815658    -1.941259     0.270176
H     3.648788    -2.203444     2.009245
H     2.579790    -3.045764     0.892519
C    -0.853809     0.174220     3.046225
C     3.063961     0.184347    -0.779556
C    -2.044967    -0.558857     2.816515
C    -3.133001    -0.364596     3.678435
C    -3.062719     0.525418     4.746080
C    -1.889560     1.248569     4.962045
C    -0.779371     1.094203     4.125842
H    -4.053704    -0.917695     3.506870
H    -3.916839     0.658585     5.405943
H    -1.842141     1.945129     5.794842
C     2.837066    -0.522967    -1.989274
C     3.721029    -0.333569    -3.058645
C     4.809659     0.530055    -2.958194
C     5.021728     1.226578    -1.770709
C     4.164529     1.073057    -0.674720
H     3.550883    -0.867941    -3.990659
H     5.485145     0.661346    -3.800285
H     5.867554     1.906480    -1.693840
C     4.416321     1.873876     0.594162
H     3.669121     1.555065     1.327369
C     4.216861     3.377259     0.351773
H     4.342581     3.938191     1.285721
H     4.945144     3.764586    -0.371006
H     3.213772     3.589198    -0.036392
C     5.802676     1.598146     1.191485
H     5.922371     2.135424     2.139960
H     5.948086     0.530092     1.389205
H     6.605224     1.928334     0.521238
C     1.637549    -1.443242    -2.166666
H     1.163022    -1.559334    -1.187547
C     0.597419    -0.813321    -3.105808
H    -0.283053    -1.461221    -3.195849
H     0.262106     0.160618    -2.728859
H     1.010055    -0.664997    -4.111077
C     2.032136    -2.842602    -2.657633
H     2.444220    -2.816098    -3.673143
H     2.780692    -3.303318    -2.003682
H     1.153336    -3.498034    -2.677595
C    -2.188250    -1.505981     1.633675
H    -1.197946    -1.624718     1.183746
C    -3.107433    -0.903375     0.559853
H    -2.729509     0.066333     0.213663
H    -3.173411    -1.569421    -0.309136
H    -4.122651    -0.753707     0.946859
C    -2.679601    -2.900231     2.045062
H    -2.043548    -3.339766     2.821236
H    -3.706385    -2.873076     2.428126
H    -2.670644    -3.574463     1.180456
C     0.476635     1.929839     4.324787
H     1.322233     1.325004     3.978236
C     0.422397     3.185150     3.439341
H     0.280437     2.921767     2.381983
H    -0.408317     3.836639     3.737903
H     1.352122     3.761243     3.521354
C     0.749505     2.313278     5.781827
H     0.005202     3.017328     6.171743
H     0.760610     1.434870     6.437341
H     1.727628     2.801857     5.859291

--Link1--
71
ZnDADR (acetonitrile)
Zn     0.192361    -0.088563     0.131759
N     0.221986    -0.329808     2.054822
N     2.110196    -0.339370     0.104375
C     2.507062    -0.662087     1.417655
C     1.547444    -0.661573     2.410462
C     1.751732    -1.265165     3.775898
C     3.896214    -1.219462     1.588814
H     1.406245    -0.605639     4.580531
H     1.177274    -2.199334     3.878893
H     2.797096    -1.499706     3.981750
H     4.658995    -0.547792     1.177994
H     4.155739    -1.392511     2.634206
H     4.009671    -2.175776     1.054446
C    -0.779807    -0.049191     2.984309
C     3.008617    -0.068219    -0.932224
C    -2.015878    -0.766605     2.907460
C    -3.042793    -0.477330     3.811473
C    -2.890728     0.489570     4.805103
C    -1.696109     1.204941     4.871055
C    -0.647061     0.974455     3.973381
H    -3.977757    -1.029755     3.750787
H    -3.695005     0.690255     5.509116
H    -1.589579     1.985779     5.621076
C     2.959007    -0.863215    -2.118968
C     3.805214    -0.559524    -3.190969
C     4.718840     0.491620    -3.123555
C     4.771047     1.268267    -1.967182
C     3.928945     1.021380    -0.876554
H     3.762854    -1.165357    -4.093262
H     5.376481     0.706216    -3.962781
H     5.465101     2.104980    -1.922845
C    -2.224418    -1.823282     1.834180
H    -1.224169    -2.155525     1.532405
C    -2.999894    -3.055786     2.311979
H    -3.001481    -3.823573     1.529049
H    -2.546076    -3.492941     3.208828
H    -4.047030    -2.826470     2.541598
C    -2.898186    -1.217163     0.592679
H    -3.918182    -0.886321     0.826041
H    -2.351842    -0.341218     0.217366
H    -2.959850    -1.950722    -0.220713
C     0.549138     1.919175     3.978919
H     1.361855     1.435714     3.428187
C     1.077376     2.251390     5.379703
H     1.307707     1.345175     5.951342
H     1.997563     2.842687     5.303646
H     0.360659     2.842410     5.961894
C     0.195544     3.212269     3.224755
H    -0.139204     3.001820     2.202516
H    -0.608132     3.756299     3.736470
H     1.065608     3.877415     3.163687
C     3.924694     2.000643     0.290608
H     3.403582     1.522035     1.125394
C     3.128219     3.261795    -0.083715
H     3.608741     3.796523    -0.912400
H     2.105933     3.013791    -0.391765
H     3.065475     3.949658     0.768229
C     5.326295     2.383440     0.781439
H     5.253326     3.006941     1.680395
H     5.921462     1.498696     1.034333
H     5.882115     2.958804     0.031859
C     1.979367    -2.021438    -2.227825
H     1.733821    -2.312654    -1.200082
C     0.670376    -1.576366    -2.898445
H    -0.058596    -2.395958    -2.920119
H     0.211252    -0.733231    -2.365258
H     0.848660    -1.255075    -3.932277
C     2.550218    -3.253669    -2.938560
H     2.725295    -3.076176    -4.006092
H     3.498021    -3.573142    -2.490286
H     1.844545    -4.089432    -2.861614

--Link1--
71
ZnDADU (acetonitrile)
Zn     0.342194     1.190662     0.295660
N     0.155344     0.041387     2.037570
N     2.077252     0.000937     0.180768
C     2.189664    -0.851036     1.210725
C     1.162184    -0.829008     2.204094
C     1.241998    -1.765397     3.379635
C     3.339252    -1.812232     1.352878
H     0.376614    -1.650119     4.035317
H     1.281772    -2.812930     3.055848
H     2.144292    -1.585185     3.977778
H     4.024255    -1.737489     0.506014
H     3.913289    -1.620853     2.268505
H     2.988612    -2.850169     1.411571
C    -0.910360     0.178773     2.953501
C     3.033528     0.091156    -0.853832
C    -2.125873    -0.515274     2.724435
C    -3.210385    -0.278252     3.577520
C    -3.114158     0.618373     4.639907
C    -1.916190     1.295247     4.858513
C    -0.804200     1.093509     4.031728
H    -4.148282    -0.801420     3.406032
H    -3.967703     0.789991     5.291483
H    -1.844889     1.999420     5.684489
C     2.828655    -0.621433    -2.062727
C     3.731385    -0.437966    -3.117123
C     4.818264     0.425780    -2.998524
C     5.011753     1.123152    -1.807831
C     4.135985     0.974081    -0.725524
H     3.579069    -0.977868    -4.048969
H     5.508856     0.555607    -3.828452
H     5.857154     1.801824    -1.719307
C     4.358512     1.786536     0.541915
H     3.662369     1.410380     1.297554
C     4.024703     3.267896     0.308007
H     4.139103     3.840431     1.236402
H     4.690795     3.708985    -0.443456
H     2.992498     3.392207    -0.040583
C     5.777805     1.630919     1.103211
H     5.867399     2.163952     2.057156
H     6.025655     0.578498     1.281332
H     6.532082     2.044481     0.423777
C     1.634885    -1.547976    -2.241360
H     1.168805    -1.669140    -1.258601
C     0.587328    -0.918011    -3.171920
H    -0.290528    -1.569252    -3.262415
H     0.249526     0.052669    -2.788733
H     0.995824    -0.761705    -4.177791
C     2.035398    -2.943112    -2.738077
H     2.453591    -2.911691    -3.750905
H     2.780521    -3.404337    -2.080023
H     1.158029    -3.600085    -2.765574
C    -2.277425    -1.471797     1.550613
H    -1.273800    -1.666926     1.159995
C    -3.090583    -0.821887     0.420446
H    -2.623349     0.111563     0.082556
H    -3.161227    -1.495564    -0.442215
H    -4.110160    -0.589906     0.751894
C    -2.886245    -2.821000     1.952494
H    -2.316126    -3.293833     2.760236
H    -3.924805    -2.719043     2.287890
H    -2.885019    -3.504353     1.095148
C     0.471687     1.885533     4.277857
H     1.244710     1.471616     3.623453
C     0.283919     3.360168     3.889606
H    -0.021434     3.458804     2.841001
H    -0.482850     3.837942     4.511474
H     1.219706     3.916394     4.022727
C     0.974521     1.762692     5.722032
H     0.275047     2.211700     6.436656
H     1.121509     0.715028     6.007660
H     1.934957     2.279765     5.833132

--Link1--
71
ZnDADR (water)
Zn     0.179397    -0.208104     0.106906
N     0.209322    -0.436305     2.038502
N     2.110092    -0.443931     0.100943
C     2.502849    -0.739740     1.423828
C     1.536869    -0.729686     2.408298
C     1.747861    -1.255617     3.803864
C     3.882793    -1.316233     1.604376
H     1.367446    -0.562542     4.563499
H     1.206612    -2.202572     3.954407
H     2.798936    -1.434489     4.034466
H     4.666685    -0.645371     1.233544
H     4.116501    -1.535506     2.647102
H     3.989388    -2.253808     1.036754
C    -0.782149    -0.080606     2.956047
C     3.011176    -0.091881    -0.903643
C    -2.004035    -0.822516     2.974699
C    -3.032738    -0.441857     3.842346
C    -2.890211     0.637509     4.713737
C    -1.700924     1.364401     4.698009
C    -0.651034     1.040503     3.830644
H    -3.960859    -1.008504     3.850399
H    -3.696751     0.912332     5.389150
H    -1.598608     2.224304     5.356483
C     2.943727    -0.773478    -2.160429
C     3.815233    -0.414550    -3.192916
C     4.770139     0.588752    -3.028155
C     4.826739     1.269080    -1.812992
C     3.959100     0.968494    -0.756415
H     3.759226    -0.939776    -4.143540
H     5.449350     0.844553    -3.837719
H     5.543548     2.078750    -1.694634
C    -2.195861    -2.006920     2.041498
H    -1.191139    -2.357914     1.781109
C    -2.952586    -3.179972     2.673327
H    -2.936976    -4.042060     1.996328
H    -2.496692    -3.489124     3.620680
H    -4.004552    -2.940992     2.867583
C    -2.878774    -1.573774     0.735633
H    -3.893449    -1.204632     0.930040
H    -2.323473    -0.768563     0.238130
H    -2.953106    -2.413435     0.033888
C     0.548905     1.975463     3.745719
H     1.350516     1.446232     3.221017
C     1.097615     2.402384     5.112147
H     1.338745     1.536417     5.738717
H     2.014348     2.989242     4.982782
H     0.386849     3.028696     5.663509
C     0.192046     3.212672     2.905480
H    -0.157851     2.931872     1.905748
H    -0.601959     3.795677     3.388232
H     1.063923     3.866621     2.786123
C     3.948363     1.881508     0.464109
H     3.422213     1.361419     1.270746
C     3.152241     3.159806     0.152971
H     3.637481     3.736872    -0.643916
H     2.131861     2.928833    -0.172722
H     3.085653     3.801533     1.039588
C     5.344678     2.242744     0.984264
H     5.262257     2.810846     1.918091
H     5.944765     1.348694     1.187235
H     5.900411     2.866275     0.274404
C     1.910234    -1.864654    -2.387092
H     1.634210    -2.238766    -1.394878
C     0.638670    -1.286818    -3.027446
H    -0.144358    -2.050634    -3.107265
H     0.234736    -0.448758    -2.444688
H     0.848708    -0.911741    -4.036945
C     2.426228    -3.051931    -3.206639
H     2.632155    -2.780601    -4.248461
H     3.345874    -3.466289    -2.778250
H     1.674604    -3.849816    -3.222983

--Link1--
71
ZnDADU (water)
Zn     0.292605     1.231949     0.286247
N     0.128806     0.062898     2.030058
N     2.037576     0.051781     0.155608
C     2.165058    -0.804484     1.180193
C     1.146421    -0.798286     2.181155
C     1.247143    -1.739221     3.351008
C     3.323982    -1.756299     1.306823
H     0.340568    -1.711198     3.958954
H     1.401542    -2.772972     3.020602
H     2.094462    -1.484720     4.001020
H     4.051013    -1.602978     0.507072
H     3.842718    -1.630714     2.264808
H     2.991320    -2.801192     1.262306
C    -0.918500     0.180006     2.969464
C     2.987435     0.138227    -0.885699
C    -2.145558    -0.491335     2.733701
C    -3.214502    -0.273854     3.610595
C    -3.091515     0.581559     4.704176
C    -1.880799     1.231037     4.932934
C    -0.782918     1.045463     4.083529
H    -4.160714    -0.779702     3.435289
H    -3.933505     0.739524     5.373542
H    -1.787048     1.899993     5.785341
C     2.808917    -0.621206    -2.069047
C     3.706125    -0.444289    -3.129247
C     4.763037     0.459093    -3.040879
C     4.932255     1.201383    -1.873927
C     4.060608     1.059399    -0.787621
H     3.572907    -1.023437    -4.040399
H     5.449698     0.583531    -3.874527
H     5.756309     1.908153    -1.805265
C     4.275480     1.900272     0.461553
H     3.531901     1.584448     1.199258
C     4.040985     3.390537     0.177737
H     4.152275     3.978637     1.096310
H     4.761718     3.773339    -0.554550
H     3.033059     3.565507    -0.215697
C     5.662360     1.674415     1.077732
H     5.759687     2.239682     2.011944
H     5.830628     0.615917     1.304957
H     6.461560     2.006444     0.404935
C     1.664490    -1.612616    -2.212920
H     1.123281    -1.625858    -1.262119
C     0.676642    -1.172419    -3.302058
H    -0.166317    -1.870938    -3.361104
H     0.274778    -0.174353    -3.093155
H     1.157634    -1.144233    -4.286937
C     2.168881    -3.037379    -2.477997
H     2.694702    -3.106082    -3.437419
H     2.856102    -3.369924    -1.692190
H     1.327407    -3.739295    -2.509789
C    -2.317697    -1.403120     1.528319
H    -1.314964    -1.666389     1.176373
C    -3.026386    -0.659509     0.386006
H    -2.471561     0.241984     0.095572
H    -3.114491    -1.301535    -0.498638
H    -4.036627    -0.355313     0.686045
C    -3.047558    -2.710154     1.857351
H    -2.563421    -3.244140     2.682608
H    -4.094108    -2.538857     2.133494
H    -3.045304    -3.369630     0.982010
C     0.510500     1.799560     4.352955
H     1.266322     1.413600     3.662572
C     0.342700     3.297924     4.061457
H     0.021599     3.467209     3.027147
H    -0.404832     3.747440     4.725952
H     1.290046     3.828682     4.212914
C     1.032212     1.577179     5.778113
H     0.350471     1.991704     6.529528
H     1.164133     0.511119     5.993569
H     2.002933     2.069841     5.906598

--Link1--
89
ZnDADR (O(CH3)2)
Zn     0.112219     0.020359     0.075377
N     0.107588    -0.357881     1.948352
N     1.971080    -0.382332    -0.073311
C     2.345153    -0.851598     1.214297
C     1.415153    -0.839574     2.224012
C     1.612552    -1.555989     3.534493
C     3.660367    -1.579089     1.315899
H     1.067040    -1.060146     4.343277
H     1.231818    -2.588295     3.490389
H     2.662489    -1.606261     3.830295
H     4.432713    -1.089026     0.714545
H     4.029277    -1.635015     2.342095
H     3.580369    -2.610367     0.938160
C    -0.746989     0.111044     2.965372
C     2.936902     0.059656    -1.002100
C    -2.035567    -0.477997     3.123225
C    -2.920229     0.021388     4.083726
C    -2.566603     1.071286     4.923955
C    -1.301352     1.633643     4.791527
C    -0.389375     1.187479     3.829644
H    -3.899233    -0.440763     4.195190
H    -3.261436     1.440440     5.673686
H    -1.018348     2.456305     5.445000
C     3.082916    -0.618254    -2.245389
C     4.010350    -0.159277    -3.185985
C     4.824445     0.938054    -2.928791
C     4.693617     1.597775    -1.711139
C     3.761519     1.193947    -0.749897
H     4.115371    -0.688416    -4.131190
H     5.551618     1.272847    -3.663939
H     5.325067     2.460123    -1.507051
C    -2.452377    -1.693794     2.312009
H    -1.640326    -1.876548     1.603409
C    -2.580483    -2.938816     3.202763
H    -2.818514    -3.826356     2.603174
H    -1.647704    -3.131951     3.741567
H    -3.375607    -2.817568     3.947692
C    -3.745090    -1.461493     1.518992
H    -4.599417    -1.277454     2.180486
H    -3.656293    -0.597361     0.851256
H    -3.992845    -2.339688     0.909452
C     0.940844     1.918798     3.709092
H     1.533823     1.403813     2.947820
C     1.748846     1.895703     5.015358
H     1.922506     0.872928     5.361610
H     2.725135     2.371937     4.868966
H     1.235473     2.437434     5.818452
C     0.731543     3.368797     3.246527
H     0.214504     3.407097     2.282086
H     0.132386     3.936834     3.967716
H     1.692497     3.883163     3.134117
C     3.632857     2.016572     0.523938
H     2.815520     1.583723     1.108151
C     3.275441     3.478089     0.212163
H     4.074170     3.979470    -0.346113
H     2.362834     3.546589    -0.389302
H     3.114707     4.043145     1.136707
C     4.901498     1.959919     1.387965
H     4.764429     2.535911     2.310507
H     5.149359     0.932417     1.667105
H     5.763721     2.381831     0.857818
C     2.283189    -1.871369    -2.558865
H     1.624887    -2.028436    -1.699944
C     1.414442    -1.709089    -3.813463
H     0.813735    -2.609568    -3.993779
H     0.732568    -0.856613    -3.719577
H     2.024743    -1.543060    -4.708714
C     3.190844    -3.103798    -2.684714
H     3.882102    -3.009040    -3.530306
H     3.790599    -3.243113    -1.780005
H     2.595912    -4.011932    -2.842706
O    -0.888116     1.625784    -0.806785
O    -1.159578    -1.352616    -1.122796
C    -2.179550    -1.106044    -2.081155
H    -2.284355    -0.024854    -2.170697
H    -1.902364    -1.531990    -3.053621
H    -3.130607    -1.540395    -1.748733
C    -0.933720    -2.743884    -0.902302
H    -1.847520    -3.221001    -0.528464
H    -0.617088    -3.228483    -1.833392
H    -0.142740    -2.827674    -0.155797
C    -0.276964     2.370105    -1.865779
H     0.233281     3.251620    -1.463762
H     0.452765     1.718504    -2.347672
H    -1.041548     2.680856    -2.587505
C    -1.818126     2.396624    -0.036067
H    -1.324952     3.283817     0.374929
H    -2.659311     2.699359    -0.670487
H    -2.169409     1.766732     0.782079

--Link1--
89
ZnDADU (O(CH3)2)
Zn     0.891232     1.159448     0.883625
N     0.781969     0.036755     2.563286
N     2.606702     0.121193     0.614705
C     2.808664    -0.748600     1.616597
C     1.831397    -0.794144     2.659732
C     2.004725    -1.746128     3.811410
C     4.005415    -1.658507     1.666662
H     1.120414    -1.749187     4.450859
H     2.178746    -2.769784     3.461319
H     2.866624    -1.471326     4.433070
H     4.717365    -1.409327     0.877990
H     4.521672    -1.588490     2.630611
H     3.715966    -2.709213     1.535893
C    -0.242789     0.090681     3.545327
C     3.500371     0.243613    -0.482344
C    -1.414152    -0.682681     3.373298
C    -2.439483    -0.559983     4.316615
C    -2.325767     0.302267     5.402134
C    -1.171565     1.063914     5.554362
C    -0.117048     0.977384     4.640006
H    -3.345743    -1.148443     4.196134
H    -3.134182     0.383526     6.123844
H    -1.089633     1.743158     6.399341
C     3.323473    -0.569956    -1.625768
C     4.173460    -0.377140    -2.719450
C     5.173242     0.590094    -2.698868
C     5.331279     1.388378    -1.570782
C     4.507012     1.236290    -0.451205
H     4.046923    -0.993034    -3.606366
H     5.823410     0.723518    -3.559385
H     6.109590     2.147576    -1.560160
C    -1.591907    -1.612877     2.183207
H    -0.650227    -1.614149     1.625027
C    -1.873837    -3.060269     2.610365
H    -1.926614    -3.712042     1.731166
H    -1.090070    -3.443305     3.272274
H    -2.828658    -3.146712     3.141188
C    -2.685839    -1.097585     1.235744
H    -3.664181    -1.087230     1.730384
H    -2.470447    -0.076541     0.903864
H    -2.762441    -1.733044     0.346973
C     1.111506     1.856082     4.820505
H     1.848722     1.547501     4.072493
C     1.758537     1.685182     6.201951
H     2.003547     0.637081     6.402349
H     2.683656     2.269376     6.264401
H     1.098402     2.031131     7.005162
C     0.776472     3.331258     4.550941
H     0.360003     3.465828     3.547092
H     0.039883     3.707202     5.270253
H     1.674898     3.953823     4.633672
C     4.694177     2.147380     0.752328
H     4.009399     1.801232     1.533230
C     4.311247     3.596441     0.415177
H     4.963620     4.008615    -0.363162
H     3.279679     3.659287     0.052948
H     4.400809     4.236058     1.300826
C     6.117281     2.074717     1.323568
H     6.196258     2.685149     2.230338
H     6.393119     1.046818     1.580689
H     6.859750     2.449240     0.609987
C     2.213690    -1.607089    -1.706489
H     1.755500    -1.677305    -0.714919
C     1.116867    -1.160777    -2.685471
H     0.287398    -1.875992    -2.696319
H     0.713927    -0.181663    -2.406456
H     1.509452    -1.080657    -3.705938
C     2.737305    -3.003364    -2.070253
H     3.158297    -3.028486    -3.081603
H     3.518508    -3.332669    -1.377188
H     1.921621    -3.734242    -2.037785
O    -2.686589     2.404975    -2.809922
O    -3.080810    -2.447273    -2.874139
C    -3.621519    -1.291010    -3.476577
H    -3.113938    -0.423510    -3.051570
H    -3.466245    -1.298344    -4.567104
H    -4.702068    -1.205719    -3.280338
C    -3.672298    -3.628311    -3.357982
H    -4.755471    -3.651394    -3.156599
H    -3.518990    -3.743411    -4.443163
H    -3.198522    -4.467433    -2.842643
C    -3.060082     3.005944    -1.590330
H    -3.255071     4.082883    -1.716303
H    -3.977135     2.516934    -1.253731
H    -2.281518     2.877724    -0.822713
C    -1.502067     2.959513    -3.335533
H    -1.620969     4.033908    -3.548211
H    -0.655188     2.831197    -2.644147
H    -1.283062     2.435716    -4.268879
Zn     0.122601     0.051735     0.088164
N     0.161546    -0.354694     1.980215
N     1.984191    -0.446705    -0.070406
C     2.379479    -0.886638     1.219165
C     1.464761    -0.848916     2.244861
C     1.672352    -1.538741     3.567653
C     3.709164    -1.591782     1.315402
H     1.343355    -0.920125     4.409760
H     1.086226    -2.469693     3.625220
H     2.716960    -1.799064     3.746496
H     4.479649    -1.067424     0.739837
H     4.074714    -1.668564     2.341524
H     3.658874    -2.613182     0.905554
C    -0.686110     0.070447     3.019464
C     2.950223    -0.006931    -1.000768
C    -1.977658    -0.521488     3.162812
C    -2.845970    -0.074464     4.165078
C    -2.479160     0.929737     5.056206
C    -1.217206     1.505262     4.929427
C    -0.319989     1.108529     3.931393
H    -3.824856    -0.540310     4.262922
H    -3.162853     1.258451     5.835455
H    -0.928728     2.300938     5.613309
C     3.147922    -0.725455    -2.215525
C     4.093054    -0.276793    -3.145934
C     4.868915     0.854361    -2.909602
C     4.679539     1.561962    -1.725158
C     3.731264     1.165276    -0.775305
H     4.238739    -0.838478    -4.066749
H     5.608620     1.180938    -3.636949
H     5.275157     2.453801    -1.539070
C    -2.433781    -1.667677     2.273533
H    -1.619710    -1.854655     1.568397
C    -2.659139    -2.955449     3.079196
H    -2.918498    -3.787656     2.412796
H    -1.760132    -3.239336     3.637248
H    -3.477611    -2.841402     3.800396
C    -3.692128    -1.311577     1.470609
H    -4.547449    -1.118365     2.129646
H    -3.537884    -0.417328     0.856808
H    -3.974566    -2.135462     0.803996
C     0.993376     1.870149     3.803264
H     1.624723     1.326296     3.094484
C     1.767219     1.973404     5.125029
H     1.936673     0.989152     5.574546
H     2.746421     2.436290     4.954380
H     1.240164     2.591054     5.862039
C     0.745924     3.273201     3.227912
H     0.264062     3.222723     2.245660
H     0.099435     3.862870     3.889860
H     1.690261     3.818203     3.113422
C     3.537848     2.034463     0.459022
H     2.725394     1.591290     1.042478
C     3.121224     3.462314     0.075862
H     3.906004     3.971733    -0.495998
H     2.210797     3.462429    -0.533502
H     2.926738     4.061645     0.972565
C     4.788626     2.068730     1.348935
H     4.602075     2.662169     2.252026
H     5.086843     1.063791     1.664412
H     5.638782     2.522437     0.824549
C     2.380786    -2.002812    -2.517001
H     1.696333    -2.152578    -1.677384
C     1.551472    -1.889743    -3.803169
H     0.969872    -2.804118    -3.972754
H     0.852934    -1.046648    -3.758746
H     2.190824    -1.743608    -4.682354
C     3.313239    -3.220802    -2.586891
H     4.019819    -3.138594    -3.421883
H     3.896585    -3.330080    -1.666132
H     2.735319    -4.142256    -2.730932
O    -0.803934     1.767217    -0.653553
O    -1.204598    -1.186834    -1.118845
C    -2.202188    -0.809918    -2.065638
H    -2.349137     0.266285    -1.986894
H    -1.880885    -1.064991    -3.082929
H    -3.146337    -1.321672    -1.845102
C    -1.034326    -2.604058    -1.055071
H    -1.970020    -3.082466    -0.742663
H    -0.736616    -2.996488    -2.034042
H    -0.253806    -2.813629    -0.322961
C    -0.442882     2.385290    -1.894418
H    -0.121599     3.417315    -1.717512
H     0.379011     1.812362    -2.324973
H    -1.297336     2.382114    -2.581439
C    -1.874470     2.444690     0.015012
H    -1.598565     3.489284     0.195918
H    -2.783879     2.406850    -0.596451
H    -2.045036     1.940113     0.965916
Zn     0.475832     0.231302     0.397497
N     0.641031    -0.352504     2.396385
N     2.449482    -0.458862     0.425910
C     2.814514    -0.917389     1.632600
C     1.851345    -0.853659     2.686888
C     2.217997    -1.350972     4.059158
C     4.182627    -1.480330     1.908851
H     1.356486    -1.332128     4.729339
H     2.594639    -2.380247     4.022246
H     3.009826    -0.741568     4.513520
H     4.833468    -1.381975     1.038035
H     4.663855    -0.966892     2.749988
H     4.135839    -2.544441     2.174002
C    -0.375410    -0.182596     3.363265
C     3.300716    -0.496019    -0.701964
C    -1.455267    -1.099980     3.403340
C    -2.501862    -0.874418     4.304926
C    -2.502485     0.230005     5.152637
C    -1.441343     1.131074     5.101545
C    -0.370316     0.948882     4.219250
H    -3.330767    -1.577848     4.343908
H    -3.324397     0.389457     5.846470
H    -1.448213     1.998547     5.757621
C     3.375268    -1.663904    -1.502952
C     4.155270    -1.635466    -2.664751
C     4.853872    -0.491250    -3.042811
C     4.771978     0.651846    -2.251994
C     4.002830     0.674818    -1.082863
H     4.214302    -2.525023    -3.287794
H     5.455481    -0.490290    -3.948601
H     5.315857     1.546187    -2.548247
C    -1.497026    -2.320997     2.496539
H    -0.594246    -2.294235     1.877856
C    -1.470649    -3.629338     3.299291
H    -1.438641    -4.492598     2.623721
H    -0.593027    -3.680344     3.953310
H    -2.363222    -3.732784     3.927881
C    -2.705745    -2.285809     1.551364
H    -3.651324    -2.326146     2.105238
H    -2.709506    -1.372918     0.944967
H    -2.683630    -3.143454     0.868264
C     0.741984     1.986842     4.167345
H     1.539132     1.586298     3.534248
C     1.349104     2.273147     5.547115
H     1.699555     1.355518     6.032051
H     2.204937     2.951687     5.450612
H     0.626913     2.751553     6.218823
C     0.248746     3.285810     3.512283
H    -0.138992     3.101608     2.504155
H    -0.553336     3.746747     4.101292
H     1.066253     4.012511     3.431719
C     3.932337     1.949983    -0.255872
H     3.306964     1.735443     0.616423
C     3.261042     3.089495    -1.035390
H     3.842110     3.364032    -1.923958
H     2.255158     2.805985    -1.365520
H     3.169673     3.983653    -0.407043
C     5.313231     2.380414     0.257803
H     5.222775     3.261652     0.904149
H     5.790900     1.583856     0.839045
H     5.986373     2.642831    -0.567021
C     2.602949    -2.926863    -1.149032
H     2.162051    -2.775943    -0.159113
C     1.448010    -3.161739    -2.133881
H     0.866429    -4.045018    -1.843244
H     0.767072    -2.303692    -2.161497
H     1.821871    -3.326524    -3.151632
C     3.506094    -4.165021    -1.068619
H     3.932241    -4.421530    -2.045604
H     4.336882    -4.013363    -0.370876
H     2.930663    -5.032533    -0.724252
O    -1.709957     4.000651    -0.725726
O    -2.306443    -0.394300    -3.071914
C    -1.535454     0.436181    -3.914619
H    -0.753797     0.890813    -3.300210
H    -1.062989    -0.139520    -4.725923
H    -2.146712     1.235164    -4.362876
C    -3.351348    -1.032903    -3.773633
H    -4.049189    -0.302887    -4.213360
H    -2.964230    -1.674397    -4.580975
H    -3.896347    -1.655306    -3.058547
C    -1.934159     5.295812    -1.239819
H    -2.323813     5.976859    -0.466776
H    -0.974354     5.679263    -1.596858
H    -2.645606     5.280097    -2.080571
C    -2.897583     3.413945    -0.236058
H    -3.331229     4.005568     0.585424
H    -3.653731     3.310370    -1.030008
H    -2.640575     2.419661     0.139238

--Link1--
9
ZnDADR (H)
Zn     0.157072    -0.117189     0.091133
N     0.226472    -0.021783     2.023940
N     2.091325    -0.029569     0.115225
C     2.391048    -0.612383     1.299759
C     1.415267    -0.608312     2.298486
H     3.305951    -1.185794     1.434735
H     1.569140    -1.178555     3.212386
H    -0.488960    -0.216316     2.714627
H     2.764393    -0.229898    -0.615244

--Link1--
9
ZnDADU (H)
Zn     0.138157     0.297164     0.070900
N     0.186981    -0.246401     1.965097
N     2.030675    -0.254128     0.078057
C     2.385242    -0.693648     1.282219
C     1.397252    -0.689496     2.293439
H     3.392580    -1.046242     1.497272
H     1.634234    -1.038831     3.296987
H    -0.494859    -0.257259     2.712006
H     2.761447    -0.270958    -0.620930
Zn     0.278229     0.360680     0.208368
N     0.077600    -0.398992     1.930181
N     1.992871    -0.406404    -0.030210
C     2.350546    -0.739615     1.282890
C     1.397330    -0.735506     2.258960
H     3.386744    -0.986903     1.507709
H     1.644583    -0.979931     3.290668
H    -0.482320    -0.150509     2.735166
H     2.786124    -0.162620    -0.608685
Zn     0.098487     0.286375     0.030916
N     0.184577    -0.237433     1.973051
N     2.038561    -0.244170     0.075874
C     2.383788    -0.691461     1.281318
C     1.396226    -0.687246     2.292270
H     3.388769    -1.052516     1.498256
H     1.635625    -1.044320     3.293582
H    -0.481009    -0.257659     2.737439
H     2.786685    -0.271371    -0.607658

--Link1--
71
ZnDADR (BP86)
Zn     0.170206    -0.010869     0.115636
N     0.203058    -0.204370     2.047388
N     2.104222    -0.203783     0.090933
C     2.477246    -0.644937     1.379766
C     1.502189    -0.642282     2.385119
C     1.676060    -1.320977     3.726820
C     3.818439    -1.333400     1.513311
H     1.285809    -0.699186     4.552712
H     1.120529    -2.280835     3.772286
H     2.730036    -1.535499     3.955342
H     4.642963    -0.706112     1.128716
H     4.060733    -1.582344     2.556484
H     3.848263    -2.276501     0.929020
C    -0.824205     0.002378     2.991269
C     3.022455    -0.001746    -0.960478
C    -2.019406    -0.793330     2.937676
C    -3.072164    -0.516238     3.833373
C    -2.968469     0.499828     4.795656
C    -1.794467     1.268005     4.856164
C    -0.722741     1.051919     3.967713
H    -3.985383    -1.121084     3.793116
H    -3.793620     0.692052     5.490784
H    -1.720652     2.072488     5.597265
C     2.933097    -0.795840    -2.154810
C     3.799669    -0.520254    -3.231979
C     4.768463     0.492071    -3.154052
C     4.866666     1.255790    -1.979922
C     4.008752     1.040451    -0.883367
H     3.731642    -1.123749    -4.144439
H     5.440217     0.683676    -3.998479
H     5.613340     2.056830    -1.924330
C    -2.157422    -1.927152     1.920728
H    -1.128531    -2.218807     1.637585
C    -2.862531    -3.181488     2.477844
H    -2.801988    -4.005840     1.744448
H    -2.391460    -3.526338     3.415138
H    -3.934231    -3.005600     2.681664
C    -2.863321    -1.443581     0.632823
H    -3.883218    -1.075924     0.849001
H    -2.306258    -0.609282     0.157506
H    -2.941226    -2.259629    -0.109485
C     0.471919     2.010878     3.975127
H     1.310675     1.509459     3.461649
C     0.956349     2.392695     5.389379
H     1.178579     1.498967     5.998996
H     1.879742     2.995820     5.323290
H     0.210677     2.997960     5.936219
C     0.132433     3.283876     3.161429
H    -0.169123     3.034402     2.128509
H    -0.698986     3.841485     3.631010
H     1.006159     3.958706     3.105345
C     4.066138     1.993057     0.315161
H     3.529156     1.514365     1.152176
C     3.321070     3.309320    -0.015652
H     3.818091     3.846984    -0.844214
H     2.276012     3.117011    -0.317429
H     3.302143     3.980708     0.862351
C     5.500784     2.294978     0.797589
H     5.471437     2.904800     1.718591
H     6.057346     1.368041     1.022931
H     6.080969     2.863080     0.047907
C     1.911749    -1.928949    -2.264003
H     1.658064    -2.219737    -1.227105
C     0.604152    -1.445986    -2.932553
H    -0.139301    -2.262704    -2.989867
H     0.144041    -0.612469    -2.361986
H     0.790954    -1.077808    -3.958076
C     2.449049    -3.183873    -2.983309
H     2.624253    -3.008813    -4.060187
H     3.398578    -3.528770    -2.537382
H     1.717317    -4.007974    -2.902470

--Link1--
71
ZnDADU (BP86)
Zn     0.394630     1.142678     0.324580
N     0.160662    -0.009272     2.052523
N     2.133790    -0.025336     0.211429
C     2.229121    -0.897579     1.243316
C     1.178201    -0.886439     2.228374
C     1.233060    -1.840714     3.400962
C     3.382768    -1.866311     1.382608
H     0.280558    -1.842877     3.952907
H     1.439821    -2.874607     3.070828
H     2.033229    -1.569717     4.116715
H     4.183353    -1.633163     0.663979
H     3.816114    -1.838982     2.398458
H     3.064556    -2.911175     1.200180
C    -0.907051     0.144855     2.978029
C     3.092786     0.050285    -0.835399
C    -2.177026    -0.439329     2.682884
C    -3.258853    -0.185127     3.550616
C    -3.107339     0.621840     4.687916
C    -1.856269     1.192732     4.969093
C    -0.743112     0.971646     4.132937
H    -4.237384    -0.628060     3.332429
H    -3.959636     0.807233     5.351272
H    -1.745139     1.829035     5.854277
C     2.940584    -0.762747    -2.000581
C     3.846471    -0.591239    -3.067171
C     4.882202     0.353469    -3.001076
C     5.021208     1.149173    -1.853894
C     4.141497     1.017526    -0.759973
H     3.739927    -1.206660    -3.967410
H     5.577011     0.469545    -3.840494
H     5.829739     1.887520    -1.807529
C     4.281745     1.930725     0.459860
H     3.722463     1.459478     1.287059
C     3.624777     3.304778     0.184474
H     3.685982     3.954752     1.076572
H     4.129187     3.822956    -0.651801
H     2.556262     3.191795    -0.081420
C     5.741449     2.108555     0.927638
H     5.769272     2.686760     1.868692
H     6.229967     1.135345     1.112170
H     6.350585     2.658574     0.187936
C     1.781013    -1.754602    -2.120372
H     1.431120    -1.977434    -1.097135
C     0.596604    -1.108995    -2.879760
H    -0.260923    -1.804643    -2.932505
H     0.254427    -0.183844    -2.377951
H     0.888002    -0.845665    -3.913167
C     2.180363    -3.093647    -2.774824
H     2.444453    -2.973245    -3.840951
H     3.042359    -3.555894    -2.261937
H     1.335461    -3.803841    -2.726765
C    -2.381163    -1.293952     1.430092
H    -1.378829    -1.563735     1.053292
C    -3.086182    -0.477012     0.321208
H    -2.504483     0.428044     0.060469
H    -3.203027    -1.081605    -0.596936
H    -4.091576    -0.151957     0.646557
C    -3.143199    -2.606967     1.709645
H    -2.655453    -3.196525     2.506075
H    -4.188223    -2.421983     2.017129
H    -3.174941    -3.229114     0.797052
C     0.587549     1.671397     4.421075
H     1.374850     1.130723     3.867931
C     0.559747     3.120465     3.877332
H     0.343350     3.137861     2.792897
H    -0.218151     3.717746     4.387465
H     1.533533     3.618153     4.038501
C     0.979592     1.656828     5.913501
H     0.293972     2.265988     6.529590
H     0.981735     0.631040     6.322728
H     1.993520     2.076310     6.042048

--Link1--
71
ZnDADBS (BP86)
Zn     0.085013     0.726975     0.093992
N     0.201771     0.154880     2.101438
N     2.095993     0.162578     0.231431
C     2.165723    -0.824245     1.173764
C     1.148465    -0.827569     2.179989
C     1.051400    -1.985334     3.150037
C     3.137343    -1.981723     1.080513
H     0.307729    -1.785733     3.936780
H     0.766041    -2.932510     2.648208
H     2.020958    -2.172015     3.644580
H     3.890861    -1.807957     0.297351
H     3.673425    -2.131256     2.034789
H     2.627933    -2.939982     0.852707
C    -0.893864     0.214154     3.012766
C     3.023741     0.234311    -0.849578
C    -2.101213    -0.519223     2.799327
C    -3.183787    -0.313250     3.682253
C    -3.087458     0.570498     4.765403
C    -1.890515     1.273758     4.978580
C    -0.786312     1.116452     4.118448
H    -4.119010    -0.861912     3.519361
H    -3.938405     0.711390     5.441418
H    -1.818491     1.964828     5.825748
C     2.825823    -0.487934    -2.068170
C     3.731855    -0.285239    -3.130883
C     4.823527     0.586488    -3.009029
C     5.015947     1.283789    -1.806727
C     4.129880     1.131985    -0.721425
H     3.581990    -0.826948    -4.072277
H     5.518573     0.722348    -3.845312
H     5.867374     1.967988    -1.710938
C     4.363826     1.925798     0.565879
H     3.497029     1.734669     1.221729
C     4.430448     3.447418     0.305378
H     4.522273     3.996867     1.259819
H     5.301945     3.717538    -0.318432
H     3.522462     3.809383    -0.208810
C     5.632233     1.444085     1.307293
H     5.755332     1.989750     2.260674
H     5.581046     0.365419     1.537567
H     6.540315     1.616956     0.700698
C     1.662715    -1.464254    -2.257884
H     1.144963    -1.551734    -1.285225
C     0.632795    -0.924484    -3.276257
H    -0.212311    -1.628778    -3.386618
H     0.222413     0.048511    -2.946745
H     1.088947    -0.783034    -4.272949
C     2.140782    -2.876800    -2.662950
H     2.612024    -2.877702    -3.662437
H     2.876253    -3.278258    -1.943929
H     1.284669    -3.574726    -2.700001
C    -2.261427    -1.508388     1.642788
H    -1.280518    -1.587939     1.139642
C    -3.272042    -0.992311     0.593364
H    -2.950383    -0.018253     0.179339
H    -3.359943    -1.705487    -0.246896
H    -4.277341    -0.861239     1.033393
C    -2.654960    -2.921205     2.129775
H    -1.940893    -3.306154     2.878773
H    -3.660391    -2.929542     2.588084
H    -2.672124    -3.628233     1.280519
C     0.483859     1.946504     4.322219
H     1.310758     1.405923     3.830079
C     0.346269     3.315724     3.613331
H     0.126199     3.192088     2.538111
H    -0.472014     3.909339     4.061177
H     1.280451     3.899519     3.703926
C     0.867878     2.139715     5.803292
H     0.136792     2.765265     6.346660
H     0.947254     1.173430     6.332357
H     1.846772     2.646844     5.874971

--Link1--
71
ZnDADR (PW91)
Zn     0.165727    -0.052121     0.119892
N     0.201423    -0.252647     2.046848
N     2.096916    -0.243991     0.094004
C     2.473101    -0.675885     1.380764
C     1.500721    -0.677454     2.384702
C     1.675526    -1.353662     3.723569
C     3.816532    -1.352138     1.512574
H     1.289567    -0.731943     4.548789
H     1.116604    -2.309042     3.769266
H     2.726705    -1.572131     3.949870
H     4.635343    -0.716154     1.136420
H     4.057698    -1.608355     2.551739
H     3.854758    -2.287221     0.920078
C    -0.814539    -0.012366     2.987802
C     3.010951    -0.005690    -0.947448
C    -2.022721    -0.783263     2.947086
C    -3.065003    -0.475166     3.840274
C    -2.937642     0.548175     4.788151
C    -1.750190     1.291959     4.836695
C    -0.688396     1.044954     3.949118
H    -3.988130    -1.061300     3.810584
H    -3.754665     0.764733     5.481989
H    -1.658934     2.101347     5.566849
C     2.938039    -0.778918    -2.152948
C     3.798196    -0.468861    -3.221955
C     4.745641     0.558476    -3.124771
C     4.828948     1.301055    -1.938990
C     3.976219     1.050215    -0.849673
H     3.742946    -1.056231    -4.143118
H     5.412563     0.777712    -3.963210
H     5.558786     2.113311    -1.868486
C    -2.180692    -1.925170     1.948054
H    -1.158582    -2.237883     1.670753
C    -2.906142    -3.155836     2.520398
H    -2.860997    -3.988873     1.799544
H    -2.441521    -3.495579     3.459982
H    -3.972006    -2.958301     2.721874
C    -2.875397    -1.449311     0.655859
H    -3.889213    -1.068402     0.865368
H    -2.310332    -0.629140     0.172085
H    -2.961124    -2.271714    -0.075039
C     0.523137     1.976225     3.931979
H     1.365584     1.426638     3.481710
C     0.972997     2.445668     5.326252
H     1.149280     1.594944     6.004376
H     1.913859     3.014542     5.246010
H     0.232556     3.109763     5.802562
C     0.239126     3.192004     3.022291
H    -0.034412     2.876423     2.002262
H    -0.591633     3.796912     3.423928
H     1.127866     3.841030     2.947215
C     4.011622     1.978936     0.363632
H     3.487898     1.473233     1.190280
C     3.235839     3.279026     0.058837
H     3.718099     3.842587    -0.757977
H     2.197824     3.067144    -0.245513
H     3.201400     3.931726     0.947435
C     5.435039     2.305302     0.850634
H     5.391021     2.894934     1.781236
H     6.012047     1.389485     1.057687
H     6.000221     2.900364     0.114059
C     1.941552    -1.927143    -2.278192
H     1.696241    -2.237661    -1.247209
C     0.626492    -1.462197    -2.935966
H    -0.099705    -2.290677    -3.000524
H     0.152507    -0.646016    -2.357087
H     0.803829    -1.080270    -3.955523
C     2.501263    -3.156845    -3.015094
H     2.671753    -2.962183    -4.086864
H     3.455729    -3.488692    -2.575717
H     1.787477    -3.994371    -2.946687

--Link1--
71
ZnDADU (PW91)
Zn     0.387363     1.128820     0.324825
N     0.168558    -0.009880     2.057556
N     2.121893    -0.041623     0.208342
C     2.228205    -0.899906     1.246618
C     1.185468    -0.882318     2.235164
C     1.251074    -1.818393     3.416512
C     3.380924    -1.863369     1.387155
H     0.315779    -1.793939     3.992373
H     1.429475    -2.859110     3.098131
H     2.074270    -1.553038     4.104322
H     4.142022    -1.685247     0.615392
H     3.867343    -1.774542     2.373304
H     3.046982    -2.912305     1.292645
C    -0.900193     0.140503     2.975843
C     3.081018     0.046067    -0.830970
C    -2.140523    -0.512726     2.718276
C    -3.227886    -0.258968     3.574462
C    -3.107008     0.612398     4.664120
C    -1.881986     1.245648     4.911756
C    -0.764932     1.025916     4.085367
H    -4.185807    -0.752109     3.386564
H    -3.963331     0.797184     5.318524
H    -1.794208     1.926127     5.763168
C     2.884950    -0.694640    -2.032690
C     3.787828    -0.507161    -3.095467
C     4.864279     0.382258    -2.986700
C     5.051286     1.101635    -1.799195
C     4.175326     0.951869    -0.708531
H     3.647549    -1.066526    -4.024596
H     5.556284     0.513064    -3.823191
H     5.894081     1.793855    -1.720436
C     4.358697     1.783188     0.558903
H     3.845201     1.251865     1.376791
C     3.672033     3.157522     0.404628
H     3.755663     3.742951     1.335972
H     4.137896     3.739272    -0.408685
H     2.598655     3.046036     0.169386
C     5.829781     1.956192     0.975121
H     5.886875     2.465457     1.951040
H     6.341459     0.984574     1.069165
H     6.396311     2.569147     0.254940
C     1.690824    -1.634071    -2.182424
H     1.348481    -1.891208    -1.166631
C     0.522525    -0.914555    -2.890177
H    -0.359057    -1.574399    -2.958442
H     0.222343    -0.003015    -2.342767
H     0.806764    -0.616045    -3.913458
C     2.033104    -2.950643    -2.901879
H     2.294082    -2.789237    -3.960761
H     2.878767    -3.467347    -2.419687
H     1.164168    -3.628580    -2.880275
C    -2.300477    -1.434293     1.511851
H    -1.287941    -1.735203     1.196448
C    -2.941225    -0.674646     0.330582
H    -2.342866     0.211850     0.052910
H    -3.015923    -1.324559    -0.557829
H    -3.956778    -0.329608     0.588748
C    -3.089240    -2.718346     1.824606
H    -2.652411    -3.263622     2.676941
H    -4.145253    -2.508960     2.062117
H    -3.078476    -3.389987     0.950534
C     0.543839     1.772185     4.333574
H     1.347409     1.202401     3.839739
C     0.501817     3.166661     3.671804
H     0.301118     3.091066     2.588669
H    -0.290474     3.789904     4.119828
H     1.464033     3.690183     3.802691
C     0.911590     1.888856     5.823164
H     0.209371     2.535079     6.375165
H     0.923157     0.903034     6.315769
H     1.914736     2.333171     5.929533

--Link1--
71
ZnDADBS (PW91)
Zn     0.220261     0.876787    -0.031711
N     0.109596     0.396259     1.959458
N     2.154749     0.188393     0.263816
C     2.071610    -0.752385     1.255607
C     0.986669    -0.633900     2.168746
C     0.721433    -1.727072     3.176670
C     2.984659    -1.953103     1.324563
H    -0.101563    -1.454406     3.851551
H     0.453988    -2.686054     2.691801
H     1.610136    -1.927761     3.797169
H     3.840018    -1.844129     0.643901
H     3.383519    -2.085058     2.343618
H     2.467161    -2.896360     1.065088
C    -1.007931     0.620162     2.805108
C     3.113276     0.086805    -0.782979
C    -2.295687     0.079778     2.508402
C    -3.387337     0.443953     3.320515
C    -3.230691     1.295914     4.419741
C    -1.959238     1.802049     4.719401
C    -0.839920     1.484186     3.929909
H    -4.379494     0.042698     3.092369
H    -4.091703     1.561792     5.039203
H    -1.833170     2.467104     5.579515
C     2.937474    -0.818198    -1.873949
C     3.877821    -0.816661    -2.922202
C     4.982190     0.041090    -2.909048
C     5.144136     0.930179    -1.838991
C     4.226481     0.982354    -0.772306
H     3.740977    -1.501201    -3.764835
H     5.706182     0.024058    -3.728288
H     5.999627     1.613398    -1.828201
C     4.471715     2.023788     0.321555
H     5.391865     2.552997     0.013642
C     4.762498     1.417294     1.708726
H     5.081948     2.210577     2.405642
H     3.872979     0.930419     2.134787
H     5.571299     0.670192     1.656582
C     3.359301     3.089021     0.397402
H     3.636412     3.877323     1.117492
H     3.199370     3.568567    -0.582157
H     2.406939     2.645052     0.727343
C     1.737083    -1.758154    -1.960893
H     1.184570    -1.680589    -1.010157
C     0.772976    -1.322596    -3.083649
H    -0.108929    -1.984546    -3.116562
H     0.415172    -0.291162    -2.921354
H     1.263600    -1.362334    -4.070491
C     2.150287    -3.231694    -2.142683
H     2.643741    -3.399435    -3.114274
H     2.844502    -3.559287    -1.352717
H     1.261869    -3.883931    -2.106948
C    -2.521411    -0.884372     1.346923
H    -1.530384    -1.125766     0.926265
C    -3.348658    -0.234243     0.220513
H    -2.842607     0.663988    -0.174199
H    -3.487818    -0.938972    -0.616995
H    -4.346932     0.068005     0.578894
C    -3.168357    -2.206835     1.803478
H    -2.581521    -2.688623     2.602102
H    -4.191204    -2.051157     2.184660
H    -3.234377    -2.911479     0.957777
C     0.520902     2.083899     4.275897
H     1.237693     1.717729     3.525423
C     0.503040     3.623220     4.188159
H     0.183509     3.965053     3.190162
H    -0.183977     4.062840     4.930552
H     1.509443     4.031577     4.379863
C     1.015068     1.622079     5.661141
H     0.349090     1.976718     6.465770
H     1.064725     0.523090     5.724745
H     2.023920     2.019557     5.862404

--Link1--
71
ZnDADR (PBE)
Zn     0.175793    -0.103947     0.108036
N     0.161475    -0.371054     1.999988
N     2.065869    -0.374314     0.056685
C     2.440383    -0.746022     1.366014
C     1.477794    -0.742414     2.349558
C     1.665304    -1.322938     3.722821
C     3.815220    -1.330772     1.526643
H     1.361697    -0.622483     4.509896
H     1.044995    -2.221974     3.856532
H     2.700320    -1.601420     3.924340
H     4.600318    -0.626809     1.225548
H     4.028129    -1.628433     2.553967
H     3.939153    -2.219209     0.889499
C    -0.810235    -0.037016     2.949486
C     2.999985    -0.057521    -0.936203
C    -2.031487    -0.769524     2.979004
C    -3.032689    -0.404697     3.882536
C    -2.854998     0.648114     4.776098
C    -1.659827     1.360924     4.753160
C    -0.638343     1.050516     3.850849
H    -3.964026    -0.965381     3.903959
H    -3.640016     0.910739     5.481052
H    -1.527787     2.195343     5.438583
C     3.007919    -0.806662    -2.147472
C     3.895412    -0.457221    -3.168418
C     4.793210     0.596427    -3.019927
C     4.792053     1.324904    -1.834064
C     3.906979     1.029196    -0.793306
H     3.900765    -1.030504    -4.092275
H     5.485140     0.847313    -3.820232
H     5.481357     2.159354    -1.724477
C    -2.246400    -1.929459     2.024903
H    -1.248257    -2.311164     1.779095
C    -3.056783    -3.081924     2.617651
H    -3.054631    -3.933746     1.927620
H    -2.635582    -3.420263     3.570718
H    -4.104556    -2.809315     2.789526
C    -2.889266    -1.452018     0.718445
H    -3.891045    -1.043997     0.900051
H    -2.297248    -0.655700     0.246391
H    -2.982418    -2.273776    -0.002236
C     0.582599     1.953346     3.773738
H     1.357323     1.421400     3.212415
C     1.168097     2.310998     5.141286
H     1.388260     1.415776     5.733369
H     2.103341     2.869050     5.016131
H     0.490142     2.942181     5.727694
C     0.243600     3.228786     2.992163
H    -0.131758     2.997457     1.988670
H    -0.527230     3.812027     3.511010
H     1.129670     3.865358     2.882014
C     3.854942     1.945181     0.419058
H     3.306987     1.422810     1.209686
C     3.070452     3.219077     0.081129
H     3.575905     3.792107    -0.706075
H     2.059275     2.986405    -0.272148
H     2.979238     3.865824     0.961949
C     5.234291     2.304899     0.974883
H     5.128359     2.873060     1.906399
H     5.827865     1.410206     1.193217
H     5.809670     2.927122     0.279436
C     2.048020    -1.967107    -2.330977
H     1.819505    -2.336441    -1.324155
C     0.731614    -1.493419    -2.955572
H     0.005795    -2.313127    -3.023285
H     0.275185    -0.686517    -2.366046
H     0.895915    -1.100545    -3.966360
C     2.622949    -3.130719    -3.138222
H     2.774770    -2.871428    -4.192446
H     3.583350    -3.466011    -2.731492
H     1.931381    -3.980888    -3.112134

--Link1--
71
ZnDADU (PBE)
Zn     0.361872     1.155267     0.313013
N     0.150240     0.008289     2.024552
N     2.084149    -0.008483     0.194572
C     2.181408    -0.883405     1.203563
C     1.142869    -0.877440     2.182112
C     1.189479    -1.837654     3.336291
C     3.324623    -1.850214     1.325838
H     0.217127    -1.902598     3.830143
H     1.472612    -2.843375     3.008596
H     1.923459    -1.528487     4.093033
H     4.147560    -1.569381     0.664771
H     3.709310    -1.890553     2.350347
H     3.020026    -2.871108     1.057524
C    -0.896168     0.153896     2.959238
C     3.047436     0.080970    -0.832086
C    -2.158441    -0.420512     2.684923
C    -3.213744    -0.184728     3.571911
C    -3.038154     0.594509     4.710208
C    -1.790965     1.155391     4.972813
C    -0.707882     0.952215     4.113537
H    -4.189289    -0.619953     3.367849
H    -3.868701     0.766006     5.390480
H    -1.660948     1.767811     5.861357
C     2.941030    -0.745897    -1.975968
C     3.855486    -0.570877    -3.018123
C     4.856498     0.394537    -2.947350
C     4.950613     1.204000    -1.820424
C     4.059782     1.064451    -0.751325
H     3.784497    -1.197678    -3.903347
H     5.558440     0.515287    -3.768757
H     5.731381     1.959736    -1.769352
C     4.174782     1.979448     0.455040
H     3.488602     1.597528     1.217954
C     3.728564     3.403146     0.105392
H     3.770517     4.050069     0.989995
H     4.375313     3.842368    -0.663748
H     2.699507     3.415189    -0.273622
C     5.581423     1.983443     1.058165
H     5.600414     2.591014     1.970488
H     5.908388     0.971062     1.320378
H     6.320000     2.406116     0.367258
C     1.818444    -1.761807    -2.097649
H     1.473187    -1.990872    -1.084054
C     0.632469    -1.156315    -2.858154
H    -0.201913    -1.866556    -2.906218
H     0.270534    -0.241584    -2.372218
H     0.918817    -0.899493    -3.885326
C     2.254330    -3.078591    -2.741142
H     2.512842    -2.955455    -3.799107
H     3.122146    -3.509517    -2.229350
H     1.437017    -3.807054    -2.691045
C    -2.387155    -1.256801     1.438401
H    -1.402990    -1.473324     1.009625
C    -3.182898    -0.468052     0.392766
H    -2.670530     0.463906     0.123150
H    -3.312923    -1.058564    -0.522272
H    -4.178997    -0.207208     0.770577
C    -3.064569    -2.595418     1.739626
H    -2.505201    -3.168414     2.487605
H    -4.086294    -2.462185     2.113578
H    -3.126519    -3.200640     0.827734
C     0.623218     1.634563     4.379423
H     1.396309     1.067469     3.850838
C     0.618927     3.052339     3.794728
H     0.399237     3.041535     2.720006
H    -0.139796     3.673667     4.285975
H     1.594398     3.533596     3.935534
C     1.010384     1.664018     5.858254
H     0.347830     2.309165     6.446428
H     0.986252     0.662113     6.301362
H     2.026989     2.057886     5.969926

--Link1--
71
ZnDADBS (PBE)
Zn     0.432334     1.202090     0.378283
N     0.250742     0.108428     2.123209
N     2.168980     0.064746     0.280234
C     2.136637    -0.946049     1.163129
C     1.108927    -0.923276     2.149541
C     1.003333    -2.042832     3.145645
C     3.103317    -2.094727     1.118960
H     0.163542    -1.887670     3.825861
H     0.867006    -3.014359     2.653691
H     1.913990    -2.120978     3.752359
H     3.923581    -1.893679     0.426537
H     3.535038    -2.288180     2.107245
H     2.615778    -3.025720     0.799044
C    -0.844204     0.214249     3.007185
C     3.097577     0.116612    -0.780862
C    -2.053846    -0.471391     2.750823
C    -3.142556    -0.255806     3.602965
C    -3.051733     0.610083     4.686884
C    -1.855884     1.280730     4.932282
C    -0.743199     1.100003     4.107417
H    -4.079680    -0.773757     3.411664
H    -3.908315     0.763454     5.338623
H    -1.790451     1.957341     5.780340
C     2.877898    -0.606363    -1.975886
C     3.778154    -0.445076    -3.034795
C     4.875018     0.402674    -2.928370
C     5.085207     1.108992    -1.746515
C     4.211382     0.983447    -0.663935
H     3.614431    -0.991439    -3.960944
H     5.564653     0.513291    -3.761562
H     5.944284     1.770193    -1.668162
C     4.417268     1.796094     0.602152
H     3.933294     1.248210     1.418125
C     3.713828     3.153134     0.481287
H     3.801157     3.722450     1.414602
H     4.158406     3.750718    -0.323968
H     2.646249     3.033378     0.257331
C     5.885986     1.986383     0.979501
H     5.958906     2.474862     1.957859
H     6.414461     1.028474     1.041298
H     6.418824     2.620522     0.261675
C     1.671996    -1.513467    -2.148034
H     1.192769    -1.614474    -1.169027
C     0.646591    -0.882658    -3.096457
H    -0.239920    -1.521890    -3.187736
H     0.319768     0.098474    -2.731302
H     1.068407    -0.746548    -4.099525
C     2.055445    -2.917735    -2.621388
H     2.473930    -2.905082    -3.634428
H     2.796733    -3.377446    -1.958519
H     1.171191    -3.565450    -2.640791
C    -2.207313    -1.397463     1.556830
H    -1.214824    -1.533535     1.115490
C    -3.101836    -0.763277     0.486033
H    -2.700816     0.202283     0.155033
H    -3.176912    -1.416970    -0.391395
H    -4.115901    -0.594776     0.868053
C    -2.731257    -2.780958     1.949897
H    -2.104304    -3.244940     2.719238
H    -3.755969    -2.732740     2.336222
H    -2.741465    -3.444103     1.077003
C     0.539945     1.875604     4.347315
H     1.357180     1.286468     3.916749
C     0.497475     3.214147     3.600462
H     0.312337     3.070488     2.528344
H    -0.302820     3.852972     3.993716
H     1.446593     3.752597     3.710173
C     0.858059     2.098441     5.825368
H     0.141167     2.774607     6.305123
H     0.860467     1.156262     6.384788
H     1.849625     2.553730     5.928259

--Link1--
71
ZnDADR (M06L)
Zn     0.119957    -0.025792     0.105463
N     0.155402    -0.306387     2.013776
N     2.036731    -0.257934     0.065766
C     2.421277    -0.686116     1.351731
C     1.463150    -0.713437     2.343967
C     1.642239    -1.371011     3.678108
C     3.795103    -1.265777     1.482607
H     1.405237    -0.700514     4.515854
H     0.963147    -2.231066     3.785800
H     2.658603    -1.731877     3.840212
H     4.581651    -0.523758     1.285845
H     3.989071    -1.676421     2.473997
H     3.957032    -2.071071     0.749825
C    -0.806101    -0.052123     2.994549
C     2.983193    -0.006259    -0.933820
C    -2.017348    -0.798925     3.003268
C    -3.000956    -0.503080     3.950959
C    -2.808627     0.488165     4.908928
C    -1.616099     1.209530     4.911203
C    -0.614517     0.973313     3.966141
H    -3.925481    -1.077436     3.956706
H    -3.577552     0.695761     5.648947
H    -1.473190     1.990878     5.654310
C     2.976708    -0.784615    -2.125498
C     3.887660    -0.491190    -3.143544
C     4.822925     0.531502    -3.007447
C     4.838679     1.284004    -1.835827
C     3.933137     1.043527    -0.799116
H     3.881395    -1.088629    -4.053189
H     5.531675     0.739473    -3.805178
H     5.556619     2.096317    -1.733605
C    -2.234998    -1.907518     1.993813
H    -1.238355    -2.280878     1.722583
C    -3.044470    -3.081163     2.533277
H    -3.060744    -3.898931     1.804715
H    -2.620967    -3.470553     3.465001
H    -4.087532    -2.808243     2.730280
C    -2.883481    -1.370580     0.717918
H    -3.895418    -0.998202     0.919377
H    -2.316756    -0.528908     0.296360
H    -2.957304    -2.145291    -0.054683
C     0.605986     1.874993     3.901692
H     1.469972     1.267171     3.608066
C     0.954078     2.547293     5.223809
H     1.046173     1.821836     6.039797
H     1.909517     3.075248     5.137254
H     0.204651     3.290027     5.521615
C     0.424331     2.927851     2.806010
H     0.249000     2.459284     1.830563
H    -0.428737     3.581093     3.028209
H     1.315600     3.559490     2.717584
C     3.900313     1.985429     0.391696
H     3.349682     1.495311     1.203119
C     3.133356     3.256750     0.021177
H     3.637692     3.790968    -0.793731
H     2.113910     3.031337    -0.313191
H     3.063304     3.941278     0.874172
C     5.285439     2.339971     0.923846
H     5.202558     2.933810     1.840595
H     5.872088     1.444495     1.157144
H     5.861952     2.935838     0.206627
C     1.984714    -1.917873    -2.287881
H     1.752610    -2.276423    -1.276082
C     0.679355    -1.415977    -2.905246
H    -0.083876    -2.202856    -2.933050
H     0.266729    -0.565410    -2.345841
H     0.841262    -1.067400    -3.932678
C     2.520831    -3.096439    -3.092070
H     2.676437    -2.840685    -4.146436
H     3.474301    -3.458397    -2.693327
H     1.809270    -3.928779    -3.067445

--Link1--
71
ZnDADU (M06L)
Zn     0.335256     1.011144     0.259859
N     0.251644    -0.142734     2.016708
N     2.204608     0.073660     0.253836
C     2.421252    -0.736927     1.303766
C     1.373245    -0.838619     2.266433
C     1.490614    -1.681442     3.499775
C     3.716965    -1.476538     1.441055
H     1.762702    -1.086171     4.383390
H     0.530342    -2.155238     3.730948
H     2.235189    -2.472583     3.398395
H     4.551782    -0.846810     1.113865
H     3.916786    -1.785346     2.468201
H     3.747636    -2.379477     0.814351
C    -0.772028    -0.028166     2.974192
C     3.095670     0.115895    -0.833885
C    -1.966016    -0.764459     2.803382
C    -3.007181    -0.577351     3.717311
C    -2.880892     0.314547     4.778483
C    -1.701623     1.039786     4.934620
C    -0.634618     0.888489     4.044745
H    -3.929462    -1.142106     3.599630
H    -3.698763     0.445286     5.482573
H    -1.612852     1.740004     5.762038
C     3.051308    -0.903239    -1.815818
C     3.896929    -0.799586    -2.923522
C     4.763063     0.281690    -3.071443
C     4.789699     1.282915    -2.104766
C     3.964878     1.220685    -0.977537
H     3.877424    -1.574563    -3.686233
H     5.415006     0.343102    -3.939179
H     5.468059     2.124858    -2.225157
C    -2.113364    -1.703996     1.622699
H    -1.105129    -2.046849     1.352218
C    -2.957876    -2.935814     1.926442
H    -2.935057    -3.630300     1.080160
H    -2.593223    -3.470925     2.810020
H    -4.009051    -2.680010     2.101960
C    -2.678256    -0.950680     0.416514
H    -3.688824    -0.580878     0.629500
H    -2.054567    -0.081184     0.155603
H    -2.735781    -1.599289    -0.465412
C     0.616214     1.740243     4.163880
H     1.465698     1.140707     3.812688
C     0.926074     2.176223     5.590346
H     0.967533     1.323838     6.277382
H     1.894317     2.685812     5.628377
H     0.179234     2.879455     5.975939
C     0.519946     2.960031     3.243906
H     0.335214     2.668624     2.198401
H    -0.301825     3.617238     3.553513
H     1.446987     3.544942     3.267882
C     3.963336     2.325768     0.060800
H     3.656196     1.875285     1.014945
C     2.921797     3.388137    -0.297121
H     3.172076     3.871464    -1.249559
H     1.916766     2.949469    -0.400505
H     2.869138     4.166973     0.472629
C     5.329383     2.968905     0.267886
H     5.293914     3.674050     1.104835
H     6.101156     2.223468     0.488575
H     5.654042     3.534478    -0.612919
C     2.046444    -2.034150    -1.692776
H     1.938247    -2.273162    -0.627099
C     0.671375    -1.579608    -2.189148
H    -0.080151    -2.363158    -2.036746
H     0.326284    -0.676779    -1.661584
H     0.702224    -1.345663    -3.260298
C     2.471898    -3.312490    -2.403658
H     2.487234    -3.191157    -3.492748
H     3.469152    -3.640729    -2.090285
H     1.767798    -4.120978    -2.181881

--Link1--
71
ZnDADR (B3LYP)
Zn     0.151873     0.048434     0.091300
N     0.154690    -0.216753     2.000735
N     2.060044    -0.213655     0.046657
C     2.409747    -0.708270     1.326403
C     1.444793    -0.709500     2.317220
C     1.598810    -1.403369     3.650710
C     3.752881    -1.389495     1.448917
H     1.327863    -0.749105     4.487353
H     0.938311    -2.281140     3.720246
H     2.618332    -1.745666     3.829931
H     4.572641    -0.732219     1.136918
H     3.969738    -1.707067     2.469095
H     3.810072    -2.280290     0.804915
C    -0.841082     0.027814     2.967296
C     2.998485     0.017878    -0.980290
C    -2.050235    -0.732648     2.956670
C    -3.070024    -0.417271     3.865980
C    -2.921018     0.604034     4.803645
C    -1.733639     1.336884     4.826237
C    -0.694295     1.079689     3.922488
H    -3.992592    -0.991600     3.853298
H    -3.719266     0.826750     5.507083
H    -1.623456     2.141475     5.548759
C     2.974591    -0.776537    -2.166185
C     3.848829    -0.468641    -3.218632
C     4.764461     0.578487    -3.122937
C     4.802633     1.343071    -1.956063
C     3.934182     1.092045    -0.885574
H     3.824435    -1.068346    -4.124788
H     5.440017     0.796444    -3.946210
H     5.509697     2.165710    -1.886056
C    -2.256860    -1.876842     1.967072
H    -1.266849    -2.143202     1.584899
C    -2.854232    -3.141866     2.609816
H    -2.861561    -3.964100     1.884143
H    -2.266125    -3.463672     3.476613
H    -3.887920    -2.991996     2.941904
C    -3.112010    -1.433143     0.762682
H    -4.117153    -1.130990     1.080690
H    -2.661340    -0.575934     0.244805
H    -3.217995    -2.247298     0.034737
C     0.529591     1.996111     3.917127
H     1.304788     1.514351     3.317365
C     1.120450     2.239733     5.318072
H     1.350255     1.297103     5.827139
H     2.051079     2.814277     5.239175
H     0.439029     2.810149     5.959965
C     0.194590     3.340496     3.237253
H    -0.180871     3.191317     2.218294
H    -0.572268     3.887209     3.799568
H     1.085759     3.977185     3.177152
C     3.947362     2.031967     0.319945
H     3.371475     1.557639     1.117568
C     3.245706     3.362934    -0.023082
H     3.782940     3.900374    -0.814061
H     2.219253     3.196554    -0.369928
H     3.201312     4.015988     0.857057
C     5.360061     2.299567     0.871148
H     5.299281     2.894308     1.790384
H     5.881967     1.366068     1.109391
H     5.980500     2.858934     0.161253
C     2.009296    -1.949837    -2.315693
H     1.630651    -2.174260    -1.314245
C     0.799043    -1.577934    -3.195958
H     0.083667    -2.408168    -3.249842
H     0.267606    -0.700828    -2.804894
H     1.113516    -1.337974    -4.218928
C     2.684445    -3.227695    -2.846709
H     3.027149    -3.116827    -3.881917
H     3.550064    -3.504184    -2.234310
H     1.976018    -4.064639    -2.825394

--Link1--
71
ZnDADU (B3LYP)
Zn     0.322418     1.217088     0.282955
N     0.134882     0.061800     2.031170
N     2.066788     0.034204     0.161228
C     2.171594    -0.830249     1.185737
C     1.143109    -0.814969     2.182250
C     1.224608    -1.767901     3.352262
C     3.318823    -1.805658     1.316313
H     0.336443    -1.698368     3.982187
H     1.318489    -2.807654     3.016004
H     2.099498    -1.560073     3.982181
H     4.040694    -1.679753     0.508171
H     3.850852    -1.676740     2.267106
H     2.966019    -2.844812     1.291512
C    -0.930473     0.195919     2.959251
C     3.024791     0.126059    -0.881793
C    -2.156758    -0.480679     2.722827
C    -3.232247    -0.253694     3.593093
C    -3.118556     0.618335     4.675704
C    -1.911754     1.281293     4.898315
C    -0.806764     1.088374     4.057209
H    -4.175503    -0.764975     3.419879
H    -3.964055     0.781976     5.338814
H    -1.828613     1.965389     5.738769
C     2.832673    -0.607682    -2.082355
C     3.739535    -0.428610    -3.136505
C     4.815808     0.451718    -3.026871
C     4.993878     1.172450    -1.846023
C     4.114353     1.029502    -0.763612
H     3.599441    -0.985102    -4.059681
H     5.508451     0.576792    -3.855104
H     5.829868     1.862450    -1.765026
C     4.335219     1.859119     0.499625
H     3.585506     1.547967     1.231481
C     4.116733     3.361571     0.231524
H     4.225805     3.937075     1.158830
H     4.845385     3.748843    -0.490524
H     3.113908     3.551805    -0.168163
C     5.720842     1.613541     1.127102
H     5.815113     2.166977     2.069164
H     5.879698     0.551134     1.343207
H     6.530054     1.945651     0.466322
C     1.656371    -1.566131    -2.256076
H     1.124716    -1.607982    -1.301869
C     0.660778    -1.048458    -3.313369
H    -0.202005    -1.721229    -3.391135
H     0.288592    -0.050733    -3.052835
H     1.126645    -0.985315    -4.303953
C     2.112429    -2.999040    -2.591455
H     2.618764    -3.047135    -3.562553
H     2.803298    -3.386130    -1.834053
H     1.248183    -3.672657    -2.635386
C    -2.334200    -1.418244     1.530172
H    -1.348443    -1.565647     1.081026
C    -3.238545    -0.783306     0.454138
H    -2.835410     0.177608     0.112855
H    -3.322322    -1.443233    -0.418058
H    -4.249558    -0.605795     0.840126
C    -2.865258    -2.805559     1.936954
H    -2.227082    -3.271586     2.696214
H    -3.882900    -2.751708     2.340671
H    -2.892376    -3.470225     1.065231
C     0.482340     1.865328     4.317466
H     1.242891     1.480324     3.633506
C     0.301877     3.364258     4.002474
H    -0.021990     3.516200     2.966222
H    -0.447973     3.821091     4.659315
H     1.246166     3.904048     4.144027
C     1.012287     1.670299     5.750633
H     0.328995     2.088827     6.498551
H     1.155070     0.609205     5.983800
H     1.978766     2.174627     5.869073

--Link1--
71
ZnDADBS (B3LYP)
Zn     0.374380     1.242976     0.350376
N     0.210913     0.108864     2.114082
N     2.133712     0.083073     0.240172
C     2.131915    -0.909123     1.150512
C     1.106118    -0.896233     2.148290
C     1.049585    -2.002905     3.176156
C     3.141511    -2.033648     1.134369
H     0.221293    -1.855699     3.870736
H     0.927776    -2.988658     2.709043
H     1.974338    -2.045300     3.765048
H     3.929675    -1.847878     0.403019
H     3.615904    -2.155671     2.114966
H     2.675681    -2.997251     0.887621
C    -0.884051     0.210804     3.011813
C     3.066014     0.157529    -0.827694
C    -2.093043    -0.493552     2.768466
C    -3.184486    -0.274927     3.622156
C    -3.102392     0.612586     4.694066
C    -1.910981     1.301351     4.925508
C    -0.792333     1.118155     4.101766
H    -4.116194    -0.804878     3.442294
H    -3.959984     0.768360     5.343421
H    -1.852981     1.994803     5.759751
C     2.864602    -0.582437    -2.024168
C     3.761394    -0.403640    -3.087162
C     4.836256     0.480198    -2.992001
C     5.022417     1.208003    -1.817051
C     4.152597     1.066876    -0.726849
H     3.614231    -0.961990    -4.007867
H     5.520563     0.602673    -3.827529
H     5.856903     1.900977    -1.746371
C     4.379255     1.902742     0.530941
H     3.636868     1.586808     1.268415
C     4.148449     3.402491     0.257843
H     4.257781     3.983172     1.181863
H     4.870596     3.792037    -0.469623
H     3.142721     3.584715    -0.138456
C     5.771372     1.668937     1.147770
H     5.870671     2.228539     2.085667
H     5.937027     0.608471     1.369005
H     6.573352     2.000932     0.478063
C     1.679095    -1.530777    -2.195183
H     1.190123    -1.628417    -1.222646
C     0.637828    -0.947464    -3.172086
H    -0.229469    -1.614105    -3.253709
H     0.280251     0.031665    -2.832223
H     1.061447    -0.822383    -4.175693
C     2.105630    -2.943568    -2.637212
H     2.537624    -2.942667    -3.644572
H     2.848300    -3.371156    -1.954621
H     1.237206    -3.612926    -2.653271
C    -2.246190    -1.449252     1.586513
H    -1.263381    -1.560552     1.121500
C    -3.193214    -0.867381     0.517436
H    -2.836634     0.105675     0.159585
H    -3.259555    -1.541134    -0.345628
H    -4.205768    -0.730298     0.915169
C    -2.711073    -2.853694     2.016876
H    -2.045349    -3.282578     2.773963
H    -3.725099    -2.837287     2.432738
H    -2.720641    -3.530209     1.153889
C     0.483199     1.920766     4.350236
H     1.292112     1.420118     3.811008
C     0.355329     3.343201     3.766204
H     0.127295     3.315970     2.693744
H    -0.446270     3.901921     4.264616
H     1.289861     3.902178     3.898206
C     0.888712     1.979111     5.833648
H     0.170315     2.545639     6.437151
H     0.973750     0.975502     6.265679
H     1.861801     2.473639     5.936507

--Link1--
71
ZnDADR (M06-2X)
Zn     0.112194    -0.115513     0.053493
N     0.134357    -0.396753     1.978948
N     2.035506    -0.392831     0.029050
C     2.407382    -0.790207     1.336045
C     1.450727    -0.794737     2.316743
C     1.642491    -1.350972     3.704738
C     3.806746    -1.325954     1.496797
H     1.532382    -0.580572     4.478953
H     0.879218    -2.112396     3.916092
H     2.620422    -1.811324     3.842143
H     4.563925    -0.545782     1.347690
H     3.980034    -1.760378     2.480761
H     4.008596    -2.100329     0.743903
C    -0.802220    -0.064336     2.967245
C     3.001470    -0.069247    -0.934897
C    -2.028580    -0.780677     3.038159
C    -2.983367    -0.420513     3.993429
C    -2.749709     0.614307     4.895550
C    -1.547441     1.314663     4.829678
C    -0.574691     1.006081     3.874755
H    -3.918983    -0.970379     4.049445
H    -3.496432     0.873068     5.640772
H    -1.374408     2.133353     5.523679
C     3.057053    -0.810481    -2.146825
C     3.993174    -0.463234    -3.124966
C     4.889611     0.584564    -2.928572
C     4.835071     1.312471    -1.742521
C     3.899252     1.015712    -0.747642
H     4.038161    -1.031970    -4.049900
H     5.620153     0.833126    -3.693073
H     5.521202     2.143826    -1.599333
C    -2.299145    -1.920781     2.070778
H    -1.324925    -2.352428     1.816423
C    -3.173162    -3.034022     2.653921
H    -3.204917    -3.881785     1.961391
H    -2.780319    -3.391468     3.611247
H    -4.205956    -2.704277     2.811486
C    -2.933356    -1.395194     0.775484
H    -3.916029    -0.954733     0.981504
H    -2.320101    -0.611837     0.310489
H    -3.065494    -2.201022     0.044473
C     0.652208     1.897465     3.737242
H     1.438519     1.329170     3.233316
C     1.216964     2.380404     5.076251
H     1.387672     1.545697     5.764705
H     2.173969     2.887775     4.914453
H     0.549394     3.095430     5.569491
C     0.314971     3.097286     2.840128
H    -0.025704     2.768948     1.851177
H    -0.481293     3.702454     3.289995
H     1.193276     3.737477     2.702264
C     3.771831     1.937309     0.457760
H     3.225581     1.405981     1.242491
C     2.938858     3.167745     0.068461
H     3.436687     3.730356    -0.730382
H     1.945529     2.876474    -0.292358
H     2.807613     3.837692     0.925159
C     5.118445     2.374950     1.041998
H     4.959021     2.919442     1.978909
H     5.763112     1.515492     1.254679
H     5.659563     3.044196     0.364157
C     2.090005    -1.959318    -2.377167
H     1.853885    -2.371859    -1.390289
C     0.782557    -1.448535    -2.998920
H     0.048507    -2.256617    -3.095785
H     0.330641    -0.647731    -2.398576
H     0.970088    -1.035081    -3.996987
C     2.661814    -3.088048    -3.238330
H     2.803715    -2.777654    -4.279274
H     3.625423    -3.436588    -2.852834
H     1.970447    -3.937335    -3.243894

--Link1--
71
ZnDADU (M06-2X)
Zn     0.311480     1.145848     0.280791
N     0.175424    -0.010358     2.040760
N     2.061840    -0.034731     0.189437
C     2.201585    -0.879114     1.219904
C     1.175688    -0.878625     2.213942
C     1.225340    -1.830679     3.384818
C     3.403773    -1.779282     1.319122
H     0.312154    -1.757438     3.978939
H     1.325198    -2.867446     3.047373
H     2.073783    -1.617914     4.045691
H     4.327640    -1.189831     1.276095
H     3.411418    -2.355587     2.244108
H     3.438118    -2.482367     0.476838
C    -0.884160     0.154878     2.957775
C     3.049139     0.042538    -0.820493
C    -2.166555    -0.321308     2.615576
C    -3.234763    -0.066024     3.483818
C    -3.046156     0.640801     4.665563
C    -1.773974     1.111089     4.993316
C    -0.681296     0.886853     4.153530
H    -4.227295    -0.430444     3.228222
H    -3.883748     0.828427     5.331123
H    -1.637344     1.665825     5.916852
C     2.972661    -0.812409    -1.942593
C     3.913531    -0.661826    -2.965092
C     4.911694     0.307412    -2.886759
C     4.981040     1.139852    -1.773145
C     4.061871     1.021205    -0.725672
H     3.869401    -1.310046    -3.835691
H     5.634568     0.410927    -3.690878
H     5.764634     1.890877    -1.717029
C     4.124014     1.954710     0.473348
H     3.589781     1.469208     1.297688
C     3.401534     3.272268     0.157687
H     3.390073     3.929343     1.034723
H     3.909787     3.799067    -0.658778
H     2.363476     3.096701    -0.151399
C     5.553811     2.233208     0.945668
H     5.532416     2.804491     1.879597
H     6.104713     1.304235     1.126490
H     6.114980     2.824365     0.214145
C     1.851862    -1.835208    -2.045981
H     1.583367    -2.134698    -1.026851
C     0.609964    -1.194862    -2.682953
H    -0.223665    -1.905906    -2.708124
H     0.285457    -0.308066    -2.124123
H     0.827340    -0.884202    -3.711745
C     2.248668    -3.099861    -2.810699
H     2.406786    -2.899291    -3.875783
H     3.166060    -3.542376    -2.407987
H     1.449578    -3.844324    -2.734582
C    -2.407520    -1.102131     1.333121
H    -1.440621    -1.228566     0.834792
C    -3.329821    -0.331762     0.380334
H    -2.919802     0.658350     0.147830
H    -3.453028    -0.879440    -0.560748
H    -4.322920    -0.191887     0.822810
C    -2.968572    -2.499395     1.621565
H    -2.305659    -3.060796     2.288528
H    -3.955121    -2.441392     2.094908
H    -3.077068    -3.065823     0.690365
C     0.689697     1.468800     4.467985
H     1.445188     0.750132     4.133423
C     0.907378     2.766741     3.675479
H     0.791366     2.602861     2.597369
H     0.179372     3.526476     3.983373
H     1.913325     3.163875     3.853025
C     0.925343     1.717429     5.958634
H     0.297247     2.530089     6.339343
H     0.723168     0.821075     6.554491
H     1.968015     2.007270     6.123038

--Link1--
71
ZnDADBS (M06-2X)
Zn     0.471044     1.239514     0.424070
N     0.327821     0.105362     2.194076
N     2.225727     0.064166     0.349416
C     2.118350    -1.013232     1.140516
C     1.093177    -0.992914     2.132171
C     0.877191    -2.196980     3.013500
C     2.976866    -2.240902     0.976667
H     0.070622    -2.022092     3.727772
H     0.622076    -3.086459     2.423160
H     1.782567    -2.437315     3.581344
H     3.841805    -2.035468     0.342415
H     3.341422    -2.598998     1.943983
H     2.413616    -3.065799     0.519273
C    -0.789167     0.212448     3.053128
C     3.133701     0.118797    -0.731834
C    -1.994231    -0.469737     2.779612
C    -3.094359    -0.251289     3.617455
C    -3.015056     0.616748     4.700992
C    -1.822013     1.291375     4.958659
C    -0.701700     1.107179     4.146076
H    -4.030313    -0.765895     3.412845
H    -3.878365     0.771621     5.341686
H    -1.767659     1.969697     5.805257
C     2.899246    -0.594452    -1.926700
C     3.795709    -0.434905    -2.990273
C     4.898921     0.404956    -2.884245
C     5.117868     1.110973    -1.701521
C     4.246129     0.986300    -0.618217
H     3.621902    -0.974132    -3.918573
H     5.586122     0.512483    -3.718497
H     5.980830     1.766192    -1.626211
C     4.436547     1.793445     0.656292
H     4.089156     1.172360     1.489521
C     3.557273     3.052402     0.615223
H     3.631546     3.608959     1.556048
H     3.879501     3.712017    -0.199346
H     2.500242     2.805905     0.446685
C     5.890975     2.179751     0.930178
H     5.969898     2.643077     1.918908
H     6.551042     1.306241     0.910652
H     6.263661     2.905786     0.199417
C     1.677852    -1.483813    -2.103806
H     1.184074    -1.582914    -1.131845
C     0.674129    -0.833929    -3.066346
H    -0.225320    -1.453030    -3.159349
H     0.370903     0.157830    -2.711287
H     1.112545    -0.718758    -4.064389
C     2.049586    -2.890729    -2.586091
H     2.453471    -2.868879    -3.604251
H     2.800143    -3.351922    -1.935940
H     1.162948    -3.533723    -2.596173
C    -2.140459    -1.388930     1.576217
H    -1.151712    -1.520810     1.125243
C    -3.049697    -0.749822     0.517225
H    -2.666944     0.228777     0.205262
H    -3.114736    -1.389766    -0.369998
H    -4.063400    -0.609040     0.909900
C    -2.664500    -2.775857     1.966045
H    -2.046329    -3.233211     2.745402
H    -3.693251    -2.722218     2.339050
H    -2.663184    -3.439224     1.094514
C     0.584818     1.884251     4.376307
H     1.415613     1.233847     4.080801
C     0.617155     3.123444     3.469176
H     0.488201     2.856782     2.411777
H    -0.192356     3.811714     3.740077
H     1.568813     3.656365     3.572850
C     0.803133     2.297852     5.832664
H     0.077906     3.053670     6.153388
H     0.727093     1.442037     6.511467
H     1.800481     2.734636     5.946778

--Link1--
71
ZnDADR (TPSSh)
Zn     0.171699    -0.015436     0.104565
N     0.160611    -0.274492     2.005230
N     2.069549    -0.278335     0.052422
C     2.440931    -0.688602     1.358368
C     1.474614    -0.685547     2.347886
C     1.651096    -1.315395     3.708729
C     3.804894    -1.319178     1.505272
H     1.325508    -0.644758     4.513028
H     1.044686    -2.229454     3.801282
H     2.689632    -1.582352     3.910647
H     4.601977    -0.649229     1.160946
H     4.029588    -1.584794     2.539429
H     3.883618    -2.234122     0.898318
C    -0.833949    -0.003008     2.964265
C     3.005217    -0.019275    -0.967848
C    -2.048829    -0.755462     2.951788
C    -3.072008    -0.429073     3.854421
C    -2.920326     0.597512     4.789012
C    -1.727368     1.324688     4.811121
C    -0.685393     1.056249     3.911649
H    -3.997689    -0.999794     3.839631
H    -3.719833     0.828899     5.488314
H    -1.614739     2.136455     5.526351
C     2.964892    -0.785637    -2.173011
C     3.840466    -0.467936    -3.222244
C     4.774848     0.563285    -3.105553
C     4.825651     1.302826    -1.921080
C     3.953989     1.042604    -0.853713
H     3.804299    -1.049293    -4.140733
H     5.452695     0.788346    -3.925102
H     5.541540     2.117234    -1.834804
C    -2.248712    -1.901296     1.965783
H    -1.251823    -2.181555     1.607537
C    -2.884796    -3.149755     2.602421
H    -2.890800    -3.975456     1.880702
H    -2.322429    -3.474755     3.484828
H    -3.923019    -2.974459     2.907567
C    -3.072841    -1.448161     0.743488
H    -4.079363    -1.132859     1.043665
H    -2.599228    -0.595448     0.237616
H    -3.173147    -2.261552     0.013911
C     0.534515     1.974842     3.887974
H     1.320838     1.474109     3.314921
C     1.099789     2.280653     5.286611
H     1.324071     1.361066     5.838610
H     2.028373     2.856889     5.197007
H     0.402591     2.874810     5.889243
C     0.192254     3.289365     3.155332
H    -0.165387     3.096837     2.137110
H    -0.591393     3.840580     3.689631
H     1.075828     3.935779     3.087678
C     3.961423     1.970851     0.358962
H     3.406816     1.477122     1.162729
C     3.223278     3.284235     0.024465
H     3.739148     3.827983    -0.776542
H     2.196118     3.091034    -0.306288
H     3.178841     3.937821     0.904214
C     5.374291     2.277586     0.887200
H     5.309151     2.863243     1.811922
H     5.928603     1.358329     1.107080
H     5.961612     2.862632     0.169528
C     1.980061    -1.938450    -2.335450
H     1.637995    -2.200845    -1.328154
C     0.743687    -1.507684    -3.150576
H     0.019313    -2.328232    -3.227440
H     0.237050    -0.651380    -2.684459
H     1.027862    -1.207430    -4.166290
C     2.614118    -3.195931    -2.956462
H     2.905164    -3.038033    -4.001530
H     3.505213    -3.506571    -2.399703
H     1.896261    -4.024820    -2.938056

--Link1--
71
ZnDADU (TPPSh)
Zn     0.377308     1.160809     0.317202
N     0.153447     0.009715     2.028796
N     2.104293    -0.002677     0.201109
C     2.197043    -0.886445     1.214292
C     1.153696    -0.878923     2.193710
C     1.197307    -1.846987     3.351848
C     3.343618    -1.860968     1.340037
H     0.242445    -1.861438     3.882306
H     1.413890    -2.865022     3.008499
H     1.978765    -1.578624     4.075627
H     4.155898    -1.595678     0.659540
H     3.742540    -1.877087     2.360479
H     3.028819    -2.886046     1.101080
C    -0.906373     0.160875     2.960690
C     3.066680     0.079955    -0.839150
C    -2.184375    -0.371718     2.649458
C    -3.251376    -0.127038     3.528041
C    -3.074011     0.623693     4.690980
C    -1.812750     1.148117     4.986526
C    -0.716213     0.933777     4.138588
H    -4.234188    -0.531478     3.296973
H    -3.910888     0.802552     5.361134
H    -1.682429     1.740473     5.888452
C     2.970151    -0.778343    -1.967665
C     3.877878    -0.605814    -3.022942
C     4.859768     0.387955    -2.981397
C     4.941008     1.229784    -1.871302
C     4.057276     1.094550    -0.789094
H     3.815561    -1.253797    -3.893155
H     5.553597     0.505255    -3.809850
H     5.703302     2.005123    -1.842808
C     4.161320     2.043553     0.400515
H     3.467762     1.682538     1.166423
C     3.721868     3.468773     0.009816
H     3.762007     4.135084     0.880234
H     4.376327     3.884794    -0.765631
H     2.694765     3.472751    -0.374832
C     5.572639     2.059742     1.016716
H     5.587043     2.696867     1.909097
H     5.889566     1.053320     1.312524
H     6.315681     2.455434     0.314433
C     1.859805    -1.820893    -2.061349
H     1.535351    -2.049948    -1.041341
C     0.642658    -1.238345    -2.810167
H    -0.178842    -1.964906    -2.835651
H     0.275962    -0.326457    -2.321947
H     0.907812    -0.985478    -3.843908
C     2.309150    -3.140982    -2.710363
H     2.545556    -3.016697    -3.773474
H     3.193587    -3.552541    -2.210974
H     1.503812    -3.881328    -2.639763
C    -2.418495    -1.182663     1.379018
H    -1.441801    -1.343138     0.911172
C    -3.292287    -0.401760     0.377414
H    -2.831366     0.559351     0.118469
H    -3.423112    -0.976498    -0.547666
H    -4.286354    -0.200258     0.794547
C    -3.030791    -2.565120     1.671892
H    -2.408306    -3.136126     2.370000
H    -4.033754    -2.478407     2.106092
H    -3.119220    -3.142746     0.744003
C     0.630271     1.585835     4.440391
H     1.398193     1.034299     3.889522
C     0.646701     3.038118     3.918781
H     0.430217     3.075169     2.844038
H    -0.105483     3.645342     4.436809
H     1.629422     3.496545     4.084538
C     1.011556     1.543350     5.930136
H     0.347804     2.164939     6.542054
H     0.977293     0.521048     6.323374
H     2.030657     1.924701     6.063303

--Link1--
71
ZnDADBS (TPPSh)
Zn     0.394858     1.173917     0.418581
N     0.251776     0.101286     2.173925
N     2.161500     0.111648     0.314560
C     2.115284    -0.953971     1.151978
C     1.095593    -0.959176     2.146463
C     0.963498    -2.134291     3.085627
C     3.062233    -2.125102     1.038593
H     0.221262    -1.933800     3.861433
H     0.664161    -3.050664     2.558774
H     1.918577    -2.349229     3.579414
H     3.803108    -1.956029     0.254459
H     3.600972    -2.284639     1.980989
H     2.533241    -3.060385     0.812238
C    -0.857692     0.179411     3.056666
C     3.075390     0.192100    -0.771214
C    -2.048692    -0.556381     2.823965
C    -3.141219    -0.358633     3.684798
C    -3.071583     0.536334     4.752563
C    -1.896002     1.261613     4.970585
C    -0.782169     1.104158     4.134710
H    -4.061642    -0.911608     3.512518
H    -3.926579     0.671491     5.410043
H    -1.849194     1.959053     5.802273
C     2.851744    -0.523786    -1.978717
C     3.737932    -0.333188    -3.050347
C     4.824158     0.538827    -2.950741
C     5.031944     1.243064    -1.763170
C     4.171807     1.088664    -0.665608
H     3.571592    -0.872013    -3.980256
H     5.499745     0.670352    -3.792051
H     5.874286     1.927083    -1.686855
C     4.416317     1.893115     0.606941
H     3.661934     1.580632     1.335336
C     4.232042     3.402858     0.356159
H     4.356206     3.964155     1.290212
H     4.970185     3.778371    -0.362776
H     3.234082     3.620753    -0.041565
C     5.803459     1.610275     1.213700
H     5.923157     2.156783     2.156941
H     5.936182     0.542364     1.420379
H     6.608566     1.927166     0.540020
C     1.652509    -1.451364    -2.152104
H     1.176138    -1.565959    -1.173572
C     0.609778    -0.826943    -3.101432
H    -0.265712    -1.481540    -3.193054
H     0.269464     0.145969    -2.726507
H     1.029534    -0.679173    -4.103706
C     2.056215    -2.854285    -2.643117
H     2.471266    -2.822556    -3.657291
H     2.805485    -3.308891    -1.985920
H     1.178993    -3.511841    -2.665541
C    -2.187293    -1.506390     1.638130
H    -1.196397    -1.625386     1.189272
C    -3.110933    -0.902579     0.560520
H    -2.730445     0.065978     0.214108
H    -3.177794    -1.571953    -0.305989
H    -4.124164    -0.751360     0.951785
C    -2.685005    -2.903657     2.052552
H    -2.049473    -3.341848     2.829748
H    -3.711532    -2.868799     2.435771
H    -2.678548    -3.577149     1.187277
C     0.482636     1.934698     4.330721
H     1.329275     1.310237     4.023733
C     0.460193     3.164258     3.399205
H     0.332189     2.863608     2.349715
H    -0.367598     3.834435     3.660964
H     1.397464     3.728651     3.477833
C     0.725024     2.372512     5.783275
H    -0.025050     3.094972     6.125928
H     0.713792     1.517916     6.469372
H     1.704633     2.857676     5.863028

--Link1--
71
ZnDADR (CAM-B3LYP)
Zn     0.193240    -0.036234     0.079589
N     0.133722    -0.327397     1.956988
N     2.067632    -0.341945     0.040819
C     2.406857    -0.779871     1.346759
C     1.434340    -0.771061     2.310354
C     1.585109    -1.366552     3.685432
C     3.769369    -1.400921     1.510257
H     1.346924    -0.643346     4.472314
H     0.897830    -2.211963     3.824297
H     2.594935    -1.726329     3.877453
H     4.575119    -0.688389     1.305137
H     3.934185    -1.791511     2.513460
H     3.904512    -2.231663     0.804805
C    -0.842508    -0.003951     2.918147
C     3.032867    -0.045487    -0.937467
C    -2.043474    -0.757748     2.978759
C    -3.041951    -0.387844     3.881703
C    -2.875469     0.689340     4.743135
C    -1.694644     1.420583     4.692922
C    -0.678457     1.102827     3.790746
H    -3.963762    -0.960345     3.923573
H    -3.658892     0.957398     5.446161
H    -1.569954     2.270189     5.358189
C     3.047276    -0.789868    -2.146997
C     3.958453    -0.455073    -3.149476
C     4.869723     0.580959    -2.981404
C     4.860414     1.305795    -1.796073
C     3.952955     1.022003    -0.773946
H     3.969382    -1.022294    -4.075032
H     5.579029     0.821899    -3.767957
H     5.562832     2.124968    -1.672085
C    -2.261974    -1.946977     2.056650
H    -1.271941    -2.260824     1.716579
C    -2.916857    -3.147145     2.747319
H    -2.927722    -4.008200     2.070481
H    -2.369208    -3.435948     3.649931
H    -3.954580    -2.946603     3.032931
C    -3.071644    -1.541392     0.817188
H    -4.077294    -1.209302     1.098149
H    -2.594914    -0.714617     0.277000
H    -3.175738    -2.382230     0.122306
C     0.543575     2.007367     3.699888
H     1.306539     1.479905     3.125297
C     1.150987     2.348989     5.064869
H     1.380427     1.446832     5.640490
H     2.083130     2.908359     4.932108
H     0.481625     2.970589     5.668624
C     0.199506     3.293729     2.935126
H    -0.189727     3.073668     1.935619
H    -0.560439     3.875456     3.468831
H     1.086560     3.925736     2.819054
C     3.905736     1.928027     0.449665
H     3.333059     1.415242     1.223924
C     3.163010     3.230727     0.118624
H     3.693981     3.798925    -0.653408
H     2.150934     3.032348    -0.248947
H     3.079878     3.866561     1.006709
C     5.288247     2.240478     1.032507
H     5.183540     2.797243     1.969741
H     5.851100     1.326478     1.246334
H     5.891029     2.854542     0.355404
C     2.061552    -1.928089    -2.357249
H     1.813098    -2.309310    -1.362961
C     0.761722    -1.415110    -2.991327
H     0.021604    -2.218090    -3.081284
H     0.314990    -0.609679    -2.394796
H     0.947667    -1.011741    -3.992953
C     2.619548    -3.094714    -3.176413
H     2.789485    -2.824003    -4.223543
H     3.566330    -3.457558    -2.764200
H     1.908768    -3.927816    -3.169455

--Link1--
71
ZnDADU (CAM-B3LYP)
Zn     0.328729     1.207571     0.300434
N     0.137300     0.068706     2.018900
N     2.049665     0.050963     0.166011
C     2.164878    -0.812156     1.181930
C     1.141722    -0.802639     2.173520
C     1.226420    -1.746550     3.343323
C     3.315204    -1.775991     1.306728
H     0.317804    -1.714639     3.944799
H     1.376019    -2.779138     3.011768
H     2.070064    -1.497775     3.998222
H     4.049721    -1.621636     0.516463
H     3.825762    -1.665927     2.269459
H     2.972159    -2.815374     1.246939
C    -0.923100     0.191732     2.951006
C     3.004175     0.141230    -0.877379
C    -2.139882    -0.483435     2.714667
C    -3.205828    -0.275853     3.591868
C    -3.086900     0.576933     4.682142
C    -1.884826     1.236873     4.905991
C    -0.791639     1.060085     4.056142
H    -4.147580    -0.787872     3.417132
H    -3.927239     0.727813     5.353425
H    -1.796272     1.906975     5.756092
C     2.817484    -0.601047    -2.063155
C     3.723133    -0.433192    -3.112162
C     4.793883     0.445916    -3.007263
C     4.966416     1.175222    -1.837329
C     4.085269     1.041502    -0.762923
H     3.585746    -0.998535    -4.029605
H     5.488798     0.563778    -3.833554
H     5.800819     1.866406    -1.758151
C     4.301514     1.874308     0.491827
H     3.533581     1.586435     1.212664
C     4.125987     3.371176     0.206273
H     4.231923     3.952748     1.128471
H     4.877379     3.731921    -0.504306
H     3.137483     3.581716    -0.214691
C     5.665912     1.601173     1.136168
H     5.764368     2.161764     2.071956
H     5.794640     0.538423     1.364455
H     6.488696     1.904829     0.480352
C     1.648401    -1.560596    -2.227685
H     1.109232    -1.585673    -1.278420
C     0.669499    -1.066399    -3.300393
H    -0.191405    -1.739666    -3.374772
H     0.295913    -0.064374    -3.065306
H     1.147294    -1.024266    -4.285120
C     2.112190    -2.989820    -2.532918
H     2.626937    -3.049566    -3.497587
H     2.797946    -3.360092    -1.764259
H     1.253147    -3.668006    -2.574045
C    -2.318329    -1.400889     1.514080
H    -1.333058    -1.548522     1.066641
C    -3.213622    -0.746852     0.453090
H    -2.805516     0.215802     0.127282
H    -3.302829    -1.391834    -0.427960
H    -4.221695    -0.569730     0.843806
C    -2.859211    -2.781706     1.901532
H    -2.229065    -3.260612     2.657772
H    -3.877088    -2.723373     2.300654
H    -2.888183    -3.435588     1.023491
C     0.494871     1.830752     4.313893
H     1.260097     1.427527     3.647566
C     0.321522     3.315654     3.967295
H     0.009456     3.446861     2.925923
H    -0.435620     3.783306     4.606146
H     1.262871     3.857664     4.109379
C     1.003196     1.665574     5.750413
H     0.317729     2.111142     6.478548
H     1.129578     0.610017     6.011266
H     1.973019     2.160641     5.867328

--Link1--
71
ZnDADBS (CAM-B3LYP)
Zn     0.340152     1.215469     0.320729
N     0.161406     0.089803     2.050240
N     2.065966     0.065866     0.190869
C     2.148334    -0.841016     1.171904
C     1.127418    -0.830028     2.165512
C     1.168633    -1.829702     3.290489
C     3.252746    -1.861623     1.248311
H     0.275018    -1.764842     3.911265
H     1.245780    -2.854742     2.913052
H     2.037359    -1.663312     3.938527
H     4.000787    -1.695638     0.473158
H     3.758790    -1.830019     2.218938
H     2.864348    -2.879671     1.126159
C    -0.909844     0.195660     2.971621
C     3.018518     0.152914    -0.854352
C    -2.119423    -0.486613     2.726367
C    -3.190861    -0.292261     3.601442
C    -3.081892     0.553978     4.696501
C    -1.884442     1.221486     4.930467
C    -0.787741     1.058412     4.083832
H    -4.127748    -0.811254     3.419811
H    -3.925198     0.694139     5.366407
H    -1.805620     1.882871     5.787471
C     2.828049    -0.580230    -2.045756
C     3.735811    -0.410222    -3.092420
C     4.813047     0.460426    -2.979678
C     4.990136     1.179178    -1.804193
C     4.106125     1.043893    -0.732153
H     3.596465    -0.966880    -4.014584
H     5.509610     0.579015    -3.804488
H     5.830488     1.862376    -1.717996
C     4.328241     1.862097     0.530985
H     3.545310     1.586356     1.240407
C     4.192984     3.365157     0.256721
H     4.300794     3.935727     1.185525
H     4.961937     3.714563    -0.440586
H     3.215634     3.603739    -0.175193
C     5.678347     1.548884     1.187088
H     5.783883     2.102702     2.126163
H     5.774849     0.481945     1.412056
H     6.515112     1.831740     0.539595
C     1.645144    -1.521218    -2.220107
H     1.155909    -1.616774    -1.248473
C     0.616916    -0.935649    -3.197104
H    -0.251716    -1.597354    -3.285531
H     0.262555     0.044239    -2.860203
H     1.048386    -0.812053    -4.196405
C     2.071071    -2.926589    -2.659718
H     2.511968    -2.923152    -3.661932
H     2.806039    -3.355614    -1.971229
H     1.203011    -3.593840    -2.685478
C    -2.286875    -1.410080     1.528957
H    -1.318918    -1.475361     1.027677
C    -3.289933    -0.836348     0.519951
H    -2.982326     0.157005     0.176816
H    -3.368284    -1.487743    -0.357315
H    -4.288826    -0.746008     0.960222
C    -2.686229    -2.830877     1.944617
H    -1.967202    -3.257066     2.651497
H    -3.673683    -2.851272     2.417477
H    -2.726374    -3.486108     1.067904
C     0.497500     1.835399     4.329414
H     1.304465     1.300638     3.822804
C     0.408897     3.233679     3.701628
H     0.195227     3.178196     2.628773
H    -0.387745     3.820839     4.172029
H     1.351272     3.777292     3.830994
C     0.876426     1.936135     5.809839
H     0.171690     2.554664     6.374695
H     0.914320     0.949899     6.283441
H     1.864671     2.396595     5.910799

--Link1--
71
ZnDADR (LC-BLYP)
Zn     0.147628     0.042437     0.144321
N     0.131673    -0.309608     1.976679
N     1.967742    -0.359366    -0.010090
C     2.343829    -0.825530     1.272378
C     1.423362    -0.805351     2.267894
C     1.609511    -1.412767     3.624539
C     3.712549    -1.423926     1.379102
H     1.519324    -0.671744     4.424453
H     0.839628    -2.169531     3.814161
H     2.578864    -1.893904     3.737946
H     4.494002    -0.685601     1.175450
H     3.912188    -1.839544     2.364633
H     3.844400    -2.226606     0.644178
C    -0.797326     0.000606     2.978251
C     2.933698    -0.033971    -0.976877
C    -2.016167    -0.702456     3.029059
C    -2.965048    -0.354114     3.978568
C    -2.730226     0.659229     4.888200
C    -1.531756     1.344640     4.840930
C    -0.563455     1.041384     3.895146
H    -3.905020    -0.895111     4.019739
H    -3.479888     0.914237     5.631344
H    -1.353107     2.148889     5.548344
C     3.049427    -0.816730    -2.139193
C     3.963184    -0.452769    -3.117688
C     4.777375     0.652486    -2.961978
C     4.672559     1.412634    -1.813166
C     3.759828     1.092504    -0.819325
H     4.050570    -1.052116    -4.018689
H     5.492788     0.919928    -3.734029
H     5.308025     2.285438    -1.692811
C    -2.292901    -1.814688     2.043521
H    -1.320791    -2.230404     1.767578
C    -3.141134    -2.941810     2.611129
H    -3.183884    -3.770795     1.898906
H    -2.727257    -3.324522     3.548017
H    -4.171239    -2.627184     2.801913
C    -2.939923    -1.270419     0.775425
H    -3.911506    -0.818330     0.998951
H    -2.322718    -0.498974     0.301613
H    -3.099458    -2.067595     0.042754
C     0.683857     1.894608     3.805052
H     1.429396     1.339023     3.235183
C     1.292276     2.223314     5.160243
H     1.471078     1.320660     5.751151
H     2.250904     2.733045     5.027416
H     0.651376     2.886772     5.747848
C     0.386228     3.176227     3.035348
H     0.001625     2.961523     2.034069
H    -0.362001     3.779802     3.559279
H     1.290436     3.782546     2.925617
C     3.621087     2.001979     0.382221
H     3.010998     1.481190     1.121544
C     2.889583     3.281260    -0.006587
H     3.460842     3.845826    -0.750390
H     1.906422     3.066857    -0.436110
H     2.743103     3.926720     0.864430
C     4.954448     2.334837     1.036045
H     4.791991     2.910193     1.952230
H     5.508669     1.430683     1.302127
H     5.590354     2.937526     0.381077
C     2.171779    -2.031375    -2.332728
H     1.850493    -2.340225    -1.335729
C     0.925156    -1.673750    -3.132561
H     0.258527    -2.536433    -3.228332
H     0.361343    -0.863017    -2.660495
H     1.193599    -1.342511    -4.140942
C     2.890910    -3.205688    -2.978403
H     3.149577    -3.008409    -4.022646
H     3.812508    -3.453993    -2.444740
H     2.247277    -4.090116    -2.967116

--Link1--
71
ZnDADU (LC-BLYP)
Zn     0.405267     1.211443     0.380749
N     0.178224     0.058898     2.014575
N     2.060704     0.065388     0.180448
C     2.171547    -0.834055     1.153843
C     1.152318    -0.842260     2.136357
C     1.157822    -1.812412     3.273251
C     3.311852    -1.804413     1.218008
H     0.178204    -2.285482     3.380523
H     1.898541    -2.598495     3.139360
H     1.370903    -1.305951     4.220979
H     4.073354    -1.560350     0.478329
H     3.786363    -1.799951     2.201948
H     2.976292    -2.828064     1.023388
C    -0.860580     0.149740     2.967057
C     2.987705     0.170470    -0.877307
C    -2.071663    -0.511257     2.733232
C    -3.108490    -0.343866     3.639678
C    -2.955866     0.451361     4.758377
C    -1.751482     1.090467     4.984424
C    -0.690835     0.953198     4.101742
H    -4.055322    -0.846147     3.468215
H    -3.777041     0.572248     5.458546
H    -1.637366     1.710778     5.867414
C     2.906885    -0.703391    -1.970334
C     3.801688    -0.541578    -3.016600
C     4.749838     0.464413    -2.997248
C     4.806298     1.331052    -1.924073
C     3.929886     1.205121    -0.855341
H     3.757248    -1.211442    -3.868695
H     5.443522     0.575176    -3.825299
H     5.548123     2.123100    -1.918312
C     4.013818     2.141043     0.329023
H     3.018143     2.172472     0.780165
C     4.392514     3.563880    -0.049035
H     4.307645     4.215732     0.824915
H     5.424554     3.632588    -0.403905
H     3.739499     3.961627    -0.830658
C     4.976196     1.597686     1.378088
H     5.002272     2.252081     2.254742
H     4.687598     0.597992     1.711441
H     5.991875     1.535808     0.973919
C     1.828532    -1.763332    -2.027499
H     1.618740    -2.078148    -1.003175
C     0.543170    -1.173259    -2.596487
H    -0.261220    -1.915215    -2.589293
H     0.209171    -0.306317    -2.018678
H     0.694120    -0.848509    -3.630927
C     2.229844    -3.004962    -2.806945
H     2.337127    -2.801749    -3.876015
H     3.174114    -3.422303    -2.446034
H     1.459481    -3.773654    -2.700591
C    -2.262254    -1.362907     1.498399
H    -1.269096    -1.646345     1.142768
C    -2.935049    -0.556083     0.394487
H    -2.362887     0.344427     0.150558
H    -3.032236    -1.151812    -0.518394
H    -3.937950    -0.242665     0.701814
C    -3.035773    -2.644664     1.767491
H    -2.588926    -3.222454     2.581456
H    -4.078570    -2.446127     2.029952
H    -3.041277    -3.272511     0.872033
C     0.606857     1.695255     4.332544
H     1.397676     1.138043     3.825588
C     0.544155     3.080336     3.699712
H     0.320331     3.023102     2.630075
H    -0.235622     3.685434     4.173179
H     1.497283     3.604856     3.818527
C     0.992680     1.799979     5.799676
H     0.314898     2.452886     6.356539
H     0.994801     0.821702     6.288634
H     1.996486     2.224157     5.890921

--Link1--
71
ZnDADR (B3PW91-D3)
Zn     0.168821    -0.119459     0.099200
N     0.164703    -0.399489     1.989341
N     2.054171    -0.419040     0.052091
C     2.438424    -0.783414     1.360976
C     1.478699    -0.773208     2.345318
C     1.660823    -1.333286     3.726493
C     3.819540    -1.352009     1.514891
H     1.400797    -0.604372     4.502957
H     1.000777    -2.198618     3.884883
H     2.685859    -1.654022     3.915077
H     4.596260    -0.624447     1.250661
H     4.022224    -1.686097     2.532943
H     3.962177    -2.210606     0.842792
C    -0.789564    -0.046868     2.945955
C     2.993024    -0.076605    -0.923781
C    -2.016974    -0.762201     2.998332
C    -2.993156    -0.384393     3.923972
C    -2.776083     0.664126     4.816562
C    -1.571188     1.362912     4.766896
C    -0.578662     1.038557     3.837895
H    -3.931859    -0.930527     3.965070
H    -3.539653     0.935924     5.540991
H    -1.411600     2.194903     5.448407
C     3.019376    -0.800131    -2.147093
C     3.929478    -0.434021    -3.142200
C     4.830967     0.611411    -2.948423
C     4.805647     1.319593    -1.748216
C     3.892829     1.006780    -0.737161
H     3.951064    -0.986746    -4.077694
H     5.543148     0.873969    -3.726618
H     5.493565     2.149609    -1.607218
C    -2.253712    -1.915373     2.043813
H    -1.261707    -2.307824     1.791380
C    -3.078641    -3.055517     2.641263
H    -3.097728    -3.906442     1.950762
H    -2.653724    -3.399413     3.590411
H    -4.118965    -2.762684     2.823323
C    -2.895978    -1.420642     0.742327
H    -3.888237    -0.995186     0.933419
H    -2.292148    -0.632781     0.272282
H    -3.006209    -2.236222     0.017646
C     0.646325     1.925243     3.699486
H     1.406959     1.365603     3.146897
C     1.260066     2.342640     5.036773
H     1.477952     1.472694     5.665767
H     2.199922     2.880286     4.867577
H     0.600328     3.010138     5.602894
C     0.287146     3.158510     2.860858
H    -0.095011     2.868719     1.875679
H    -0.486293     3.755293     3.359257
H     1.163874     3.797687     2.709385
C     3.776349     1.903679     0.482498
H     3.248420     1.346046     1.261909
C     2.915354     3.124019     0.131862
H     3.388425     3.718731    -0.658892
H     1.924848     2.819145    -0.223985
H     2.776735     3.769896     1.005671
C     5.123351     2.341011     1.059523
H     4.971091     2.882773     1.999892
H     5.767851     1.479904     1.267119
H     5.664897     3.011042     0.381965
C     2.052170    -1.947128    -2.359521
H     1.817603    -2.334311    -1.361124
C     0.742086    -1.442409    -2.975712
H     0.004069    -2.249106    -3.059633
H     0.298264    -0.640884    -2.370484
H     0.915135    -1.030586    -3.977030
C     2.622335    -3.094766    -3.193082
H     2.784856    -2.806563    -4.237896
H     3.577206    -3.445706    -2.787152
H     1.924289    -3.939726    -3.195054

--Link1--
71
ZnDADU (B3PW91-D3)
Zn     0.342881     0.953164     0.247248
N     0.309747     0.014416     2.070709
N     2.098549    -0.116023     0.137290
C     2.344434    -0.841135     1.236515
C     1.371854    -0.778791     2.275777
C     1.512735    -1.563845     3.545294
C     3.587791    -1.673230     1.374680
H     1.262386    -0.943161     4.412012
H     0.824397    -2.419504     3.560364
H     2.525142    -1.947153     3.680316
H     4.265824    -1.265093     2.134812
H     3.352588    -2.702195     1.666282
H     4.133489    -1.706484     0.429575
C    -0.727500     0.106961     3.018002
C     3.026861     0.006709    -0.912908
C    -1.804275    -0.804618     2.963628
C    -2.859748    -0.646754     3.866714
C    -2.854943     0.385803     4.802919
C    -1.785663     1.278537     4.846715
C    -0.709725     1.155964     3.962311
H    -3.697690    -1.337389     3.839560
H    -3.682837     0.493247     5.499053
H    -1.788993     2.078346     5.581842
C     2.925995    -0.843790    -2.034908
C     3.800449    -0.643687    -3.107113
C     4.754374     0.372063    -3.074717
C     4.846221     1.202763    -1.959610
C     3.992654     1.035629    -0.864871
H     3.738481    -1.289004    -3.978611
H     5.427070     0.514428    -3.916579
H     5.593205     1.991427    -1.942401
C    -1.824142    -1.882643     1.896317
H    -0.782922    -2.139477     1.673677
C    -2.534070    -3.165006     2.328972
H    -2.404929    -3.938860     1.564219
H    -2.130090    -3.549784     3.271896
H    -3.611600    -3.014097     2.458949
C    -2.441161    -1.326954     0.606059
H    -3.489210    -1.048337     0.768020
H    -1.903693    -0.431848     0.264268
H    -2.404013    -2.071732    -0.197478
C     0.442801     2.142131     3.965720
H     1.325444     1.606756     3.598446
C     0.776489     2.692050     5.352029
H     0.941267     1.885650     6.075187
H     1.689291     3.296097     5.304345
H    -0.019752     3.337339     5.739648
C     0.158299     3.283810     2.981140
H    -0.028292     2.897271     1.969873
H    -0.727806     3.849607     3.292788
H     1.006410     3.976184     2.928963
C     4.046388     1.967814     0.331010
H     3.651411     1.417032     1.190959
C     3.125988     3.173231     0.098351
H     3.475357     3.766730    -0.755004
H     2.096843     2.852839    -0.116152
H     3.102040     3.822653     0.980996
C     5.460755     2.425559     0.687166
H     5.444617     2.993491     1.624038
H     6.136246     1.573173     0.818910
H     5.886890     3.079860    -0.081532
C     1.851256    -1.913204    -2.067467
H     1.678384    -2.226084    -1.031610
C     0.537406    -1.318809    -2.591473
H    -0.269463    -2.060075    -2.555630
H     0.228750    -0.450993    -1.993205
H     0.652142    -0.986358    -3.630094
C     2.242033    -3.154675    -2.868174
H     2.327255    -2.942088    -3.939771
H     3.197939    -3.567809    -2.527675
H     1.476879    -3.930028    -2.751206

--Link1--
71
ZnDADBS (B3PW91-D3)
Zn     0.168821    -0.119459     0.099200
N     0.164703    -0.399489     1.989341
N     2.054171    -0.419040     0.052091
C     2.438424    -0.783414     1.360976
C     1.478699    -0.773209     2.345318
C     1.660823    -1.333286     3.726493
C     3.819540    -1.352009     1.514891
H     1.400797    -0.604372     4.502957
H     1.000777    -2.198618     3.884883
H     2.685859    -1.654022     3.915077
H     4.596260    -0.624447     1.250661
H     4.022224    -1.686097     2.532943
H     3.962177    -2.210606     0.842792
C    -0.789564    -0.046868     2.945955
C     2.993024    -0.076605    -0.923781
C    -2.016974    -0.762201     2.998332
C    -2.993156    -0.384393     3.923972
C    -2.776083     0.664126     4.816562
C    -1.571188     1.362912     4.766896
C    -0.578662     1.038557     3.837895
H    -3.931859    -0.930527     3.965069
H    -3.539653     0.935925     5.540991
H    -1.411600     2.194903     5.448407
C     3.019376    -0.800131    -2.147093
C     3.929478    -0.434021    -3.142200
C     4.830967     0.611411    -2.948423
C     4.805647     1.319593    -1.748216
C     3.892829     1.006780    -0.737161
H     3.951065    -0.986746    -4.077694
H     5.543148     0.873969    -3.726617
H     5.493565     2.149610    -1.607218
C    -2.253712    -1.915373     2.043813
H    -1.261707    -2.307824     1.791379
C    -3.078641    -3.055517     2.641263
H    -3.097728    -3.906442     1.950762
H    -2.653724    -3.399413     3.590411
H    -4.118965    -2.762684     2.823323
C    -2.895979    -1.420642     0.742327
H    -3.888237    -0.995186     0.933419
H    -2.292148    -0.632781     0.272282
H    -3.006209    -2.236222     0.017646
C     0.646325     1.925242     3.699486
H     1.406959     1.365603     3.146898
C     1.260066     2.342640     5.036773
H     1.477952     1.472694     5.665767
H     2.199922     2.880286     4.867577
H     0.600328     3.010138     5.602894
C     0.287146     3.158510     2.860858
H    -0.095011     2.868719     1.875679
H    -0.486293     3.755293     3.359257
H     1.163874     3.797687     2.709385
C     3.776349     1.903679     0.482498
H     3.248420     1.346046     1.261909
C     2.915354     3.124019     0.131862
H     3.388425     3.718731    -0.658892
H     1.924849     2.819145    -0.223985
H     2.776735     3.769896     1.005670
C     5.123351     2.341011     1.059524
H     4.971091     2.882773     1.999892
H     5.767850     1.479904     1.267119
H     5.664897     3.011042     0.381965
C     2.052170    -1.947128    -2.359521
H     1.817603    -2.334311    -1.361124
C     0.742086    -1.442409    -2.975712
H     0.004070    -2.249106    -3.059633
H     0.298264    -0.640884    -2.370485
H     0.915135    -1.030586    -3.977030
C     2.622335    -3.094765    -3.193082
H     2.784856    -2.806562    -4.237896
H     3.577206    -3.445706    -2.787152
H     1.924289    -3.939726    -3.195054

--Link1--
71
SETR def2-tzvp THF
Zn     0.167237     0.041854     0.101620
N     0.161374    -0.230505     2.000928
N     2.062868    -0.240131     0.046229
C     2.418370    -0.671546     1.338140
C     1.460957    -0.665800     2.323092
C     1.639779    -1.305407     3.668465
C     3.764398    -1.318415     1.481700
H     1.302327    -0.651737     4.477575
H     1.047061    -2.226169     3.752100
H     2.676152    -1.561630     3.876555
H     4.570021    -0.665186     1.134726
H     3.992240    -1.588709     2.510254
H     3.830328    -2.232547     0.876780
C    -0.826922     0.012442     2.958642
C     2.994157    -0.004349    -0.968907
C    -2.026944    -0.746970     2.945255
C    -3.040237    -0.447757     3.852906
C    -2.897207     0.560108     4.792781
C    -1.722107     1.295975     4.816509
C    -0.690286     1.054341     3.913943
H    -3.956617    -1.028644     3.835794
H    -3.692895     0.771135     5.499335
H    -1.614936     2.096099     5.541556
C     2.945453    -0.768093    -2.165254
C     3.826345    -0.475786    -3.203855
C     4.772732     0.529786    -3.090326
C     4.831140     1.269494    -1.918969
C     3.956600     1.034157    -0.861823
H     3.782730    -1.059953    -4.117230
H     5.457883     0.735715    -3.905829
H     5.561543     2.067423    -1.834183
C    -2.230135    -1.878591     1.955872
H    -1.245531    -2.108146     1.542567
C    -2.763762    -3.155770     2.604462
H    -2.788235    -3.968908     1.872929
H    -2.130691    -3.473033     3.436969
H    -3.781062    -3.031398     2.985348
C    -3.133611    -1.451803     0.795742
H    -4.141045    -1.213611     1.149835
H    -2.752840    -0.559362     0.288756
H    -3.221027    -2.249661     0.051679
C     0.512776     1.981237     3.903599
H     1.301223     1.494045     3.327812
C     1.074023     2.271119     5.295397
H     1.305761     1.349990     5.836070
H     1.996961     2.852564     5.215249
H     0.378460     2.851881     5.907490
C     0.164762     3.290573     3.187798
H    -0.189098     3.108848     2.169468
H    -0.621886     3.831968     3.722013
H     1.039509     3.944723     3.127001
C     3.983955     1.964066     0.338602
H     3.427153     1.481887     1.143610
C     3.266284     3.276571     0.006864
H     3.781750     3.812936    -0.795572
H     2.237576     3.099714    -0.318332
H     3.233215     3.933231     0.881219
C     5.392300     2.247415     0.860645
H     5.341026     2.832869     1.783106
H     5.933454     1.323804     1.081080
H     5.988638     2.821565     0.146140
C     1.946847    -1.896771    -2.336613
H     1.561794    -2.122867    -1.339755
C     0.761906    -1.467152    -3.206257
H     0.014617    -2.263890    -3.273851
H     0.267271    -0.575361    -2.807670
H     1.087127    -1.226493    -4.222756
C     2.573850    -3.177509    -2.887133
H     2.922008    -3.057771    -3.916631
H     3.425252    -3.496011    -2.280370
H     1.839076    -3.988072    -2.885523

--Link1--
71
SETU def2-tzvp THF
Zn     0.342107     1.192923     0.288577
N     0.146828     0.053927     2.026407
N     2.073557     0.013819     0.173370
C     2.174942    -0.834556     1.198133
C     1.148976    -0.812269     2.186380
C     1.226461    -1.750124     3.354513
C     3.314603    -1.799857     1.339759
H     0.356900    -1.646651     4.001842
H     1.279295    -2.792792     3.026422
H     2.119928    -1.565716     3.959702
H     4.013269    -1.711106     0.509266
H     3.870784    -1.631903     2.267478
H     2.959279    -2.834735     1.370306
C    -0.914748     0.190882     2.942746
C     3.030713     0.100543    -0.856749
C    -2.129743    -0.489411     2.712558
C    -3.201898    -0.261201     3.572140
C    -3.096232     0.615698     4.639872
C    -1.900412     1.281060     4.858682
C    -0.799653     1.086618     4.027513
H    -4.139880    -0.778635     3.400511
H    -3.942562     0.781085     5.297951
H    -1.821233     1.971486     5.691802
C     2.834493    -0.615014    -2.057307
C     3.739999    -0.439257    -3.101168
C     4.820731     0.419780    -2.981489
C     5.006304     1.119749    -1.799897
C     4.128427     0.978464    -0.727624
H     3.594479    -0.984349    -4.027866
H     5.515205     0.543671    -3.805544
H     5.850443     1.795266    -1.709515
C     4.349371     1.793342     0.533190
H     3.646349     1.428684     1.283942
C     4.034651     3.272154     0.291358
H     4.147565     3.847009     1.215341
H     4.708642     3.702541    -0.455025
H     3.010078     3.407304    -0.066369
C     5.758424     1.624912     1.102736
H     5.850153     2.161948     2.051229
H     5.992402     0.573597     1.288449
H     6.520178     2.022894     0.426883
C     1.648956    -1.543863    -2.241468
H     1.160334    -1.641596    -1.270330
C     0.627062    -0.944236    -3.211081
H    -0.245380    -1.597658    -3.305624
H     0.279169     0.033915    -2.866499
H     1.057385    -0.813953    -4.208309
C     2.064884    -2.945566    -2.689244
H     2.514072    -2.937887    -3.686106
H     2.788575    -3.387379    -1.999513
H     1.192828    -3.604682    -2.728671
C    -2.298421    -1.433573     1.536813
H    -1.310571    -1.582528     1.096998
C    -3.191851    -0.812722     0.459451
H    -2.789607     0.143405     0.112039
H    -3.273540    -1.477843    -0.405423
H    -4.201530    -0.632178     0.839810
C    -2.827106    -2.806043     1.954843
H    -2.193821    -3.262766     2.719715
H    -3.843626    -2.746851     2.353247
H    -2.852587    -3.479911     1.093638
C     0.476542     1.867647     4.280206
H     1.246039     1.456083     3.624952
C     0.297823     3.341686     3.906036
H    -0.007886     3.452621     2.861839
H    -0.464591     3.817539     4.529663
H     1.233826     3.891254     4.043259
C     0.976274     1.730099     5.718671
H     0.281390     2.176066     6.435321
H     1.115393     0.682088     5.995849
H     1.937450     2.238868     5.835658

--Link1--
71
SETBS def2-tzvp THF
Zn     0.370489     1.220248     0.317141
N     0.185985     0.095355     2.064766
N     2.111203     0.054163     0.211949
C     2.142292    -0.880244     1.165709
C     1.116116    -0.858802     2.152492
C     1.103774    -1.900165     3.232078
C     3.201225    -1.941358     1.224089
H     0.295116    -1.724312     3.939994
H     0.977727    -2.907144     2.820686
H     2.044024    -1.905404     3.791500
H     3.932580    -1.813271     0.427503
H     3.737383    -1.915840     2.177774
H     2.774062    -2.945191     1.131371
C    -0.890454     0.216606     2.965505
C     3.054061     0.124923    -0.832151
C    -2.094393    -0.485178     2.739087
C    -3.173996    -0.259886     3.590276
C    -3.086757     0.632737     4.646724
C    -1.901944     1.318223     4.862545
C    -0.795149     1.128541     4.038553
H    -4.104308    -0.791447     3.420408
H    -3.939026     0.794350     5.298046
H    -1.835767     2.019688     5.687649
C     2.865365    -0.618044    -2.017833
C     3.765059    -0.448524    -3.067811
C     4.833193     0.428971    -2.969143
C     5.011156     1.155971    -1.802965
C     4.137856     1.022799    -0.726061
H     3.624568    -1.012610    -3.983774
H     5.523202     0.546154    -3.797921
H     5.845773     1.845179    -1.727854
C     4.351623     1.860539     0.520626
H     3.639848     1.510635     1.270281
C     4.046635     3.336288     0.250355
H     4.152302     3.926310     1.165582
H     4.730377     3.751606    -0.495723
H     3.026798     3.470638    -0.120975
C     5.755164     1.694128     1.104174
H     5.845239     2.251878     2.040825
H     5.978168     0.645145     1.315350
H     6.524622     2.069511     0.424001
C     1.688062    -1.560712    -2.185427
H     1.219916    -1.675064    -1.206154
C     0.639309    -0.961622    -3.126725
H    -0.227623    -1.623764    -3.210996
H     0.287940     0.008589    -2.763462
H     1.048487    -0.815413    -4.130647
C     2.107438    -2.953037    -2.658164
H     2.524787    -2.932008    -3.668494
H     2.857265    -3.392760    -1.995701
H     1.242272    -3.622011    -2.676868
C    -2.248353    -1.441800     1.571178
H    -1.254925    -1.603083     1.148825
C    -3.118184    -0.825490     0.471828
H    -2.701271     0.123062     0.120669
H    -3.191198    -1.499662    -0.386814
H    -4.132253    -0.632143     0.833741
C    -2.794816    -2.806344     1.992145
H    -2.184015    -3.258137     2.777812
H    -3.820719    -2.737639     2.363882
H    -2.802807    -3.489747     1.138186
C     0.471888     1.924298     4.289968
H     1.240644     1.526261     3.625447
C     0.273628     3.399511     3.931319
H    -0.042460     3.517451     2.890986
H    -0.488543     3.861730     4.565428
H     1.204542     3.958284     4.065831
C     0.981215     1.777808     5.724184
H     0.280678     2.200492     6.449524
H     1.141277     0.728737     5.985960
H     1.933288     2.302859     5.843950

--Link1--
71
SETR def2-tzvp Water
Zn     0.169245    -0.190929     0.094887
N     0.201054    -0.406984     2.037232
N     2.105831    -0.426571     0.105933
C     2.486595    -0.716100     1.425139
C     1.523725    -0.707204     2.403638
C     1.727802    -1.261025     3.784055
C     3.875180    -1.251942     1.619869
H     1.367648    -0.579684     4.560290
H     1.165158    -2.195579     3.914913
H     2.771843    -1.472795     4.004400
H     4.636104    -0.563059     1.241272
H     4.111104    -1.445103     2.664047
H     4.013210    -2.191652     1.068028
C    -0.784261    -0.058310     2.951189
C     3.015476    -0.108936    -0.897512
C    -2.034781    -0.741673     2.913396
C    -3.044284    -0.386460     3.802183
C    -2.864883     0.616503     4.744804
C    -1.658097     1.299570     4.772651
C    -0.624224     1.002145     3.887898
H    -3.990317    -0.916432     3.769629
H    -3.658611     0.869476     5.439400
H    -1.528057     2.109680     5.482793
C     3.006939    -0.863080    -2.105280
C     3.873975    -0.521370    -3.138958
C     4.768985     0.532105    -3.018392
C     4.778780     1.272922    -1.845829
C     3.914499     0.987976    -0.791394
H     3.862550    -1.100949    -4.055885
H     5.445423     0.776300    -3.830393
H     5.458156     2.114653    -1.759619
C    -2.278927    -1.837413     1.895196
H    -1.294316    -2.212228     1.605326
C    -3.085263    -3.016975     2.434047
H    -3.120441    -3.816622     1.688759
H    -2.637382    -3.426689     3.343194
H    -4.118808    -2.743139     2.662202
C    -2.940846    -1.273804     0.634361
H    -3.945484    -0.901566     0.858111
H    -2.370550    -0.438560     0.214402
H    -3.031238    -2.042287    -0.139030
C     0.589254     1.916030     3.848521
H     1.390493     1.388909     3.327318
C     1.118889     2.305343     5.227715
H     1.332042     1.425883     5.840834
H     2.046614     2.875217     5.125980
H     0.412971     2.934054     5.777024
C     0.268281     3.172706     3.031828
H    -0.063794     2.920911     2.021475
H    -0.525198     3.754810     3.510408
H     1.149445     3.815065     2.945724
C     3.861886     1.939699     0.391405
H     3.355069     1.426840     1.210883
C     3.021296     3.170707     0.035492
H     3.486256     3.736177    -0.777822
H     2.014605     2.890224    -0.284568
H     2.926700     3.838608     0.896446
C     5.237298     2.368081     0.900305
H     5.131428     2.968536     1.808051
H     5.863964     1.505359     1.140725
H     5.773684     2.979246     0.169500
C     2.047656    -2.023825    -2.277607
H     1.788275    -2.358919    -1.270515
C     0.750892    -1.569126    -2.952466
H     0.031054    -2.390872    -3.012139
H     0.277786    -0.748199    -2.404382
H     0.945061    -1.216564    -3.970133
C     2.644013    -3.214328    -3.025426
H     2.839064    -2.988526    -4.077191
H     3.582740    -3.543563    -2.572289
H     1.946957    -4.056670    -3.000680

--Link1--
71
SETU def2-tzvp Water
Zn     0.289866     1.239416     0.284578
N     0.128919     0.063601     2.033367
N     2.038781     0.050366     0.157212
C     2.157770    -0.799263     1.178888
C     1.143100    -0.791468     2.176877
C     1.245990    -1.732762     3.340429
C     3.309495    -1.752225     1.308500
H     0.350243    -1.694415     3.958877
H     1.382592    -2.765248     3.006665
H     2.103731    -1.491839     3.977151
H     4.030609    -1.612540     0.504585
H     3.833329    -1.618802     2.259704
H     2.971632    -2.793115     1.279497
C    -0.915188     0.179189     2.969004
C     2.986364     0.135336    -0.879577
C    -2.132512    -0.500973     2.742877
C    -3.196741    -0.285690     3.615097
C    -3.080705     0.576881     4.695173
C    -1.880822     1.233870     4.916294
C    -0.787421     1.050181     4.071649
H    -4.135994    -0.800931     3.446794
H    -3.921335     0.733340     5.362427
H    -1.790557     1.908424     5.761245
C     2.803499    -0.610691    -2.063596
C     3.695590    -0.432416    -3.119016
C     4.753598     0.458422    -3.026482
C     4.930209     1.185287    -1.859119
C     4.064130     1.041462    -0.777334
H     3.556543    -1.002505    -4.031825
H     5.437558     0.584754    -3.858712
H     5.757724     1.883341    -1.785980
C     4.289244     1.869810     0.473068
H     3.563248     1.539487     1.217521
C     4.033579     3.354708     0.206812
H     4.154892     3.936077     1.125238
H     4.734698     3.749270    -0.534160
H     3.019337     3.520976    -0.166226
C     5.683427     1.655707     1.063431
H     5.788673     2.212724     1.998618
H     5.866977     0.599977     1.278460
H     6.466301     2.001891     0.383229
C     1.657761    -1.592660    -2.215093
H     1.120079    -1.613929    -1.265841
C     0.673014    -1.138211    -3.293973
H    -0.169695    -1.832105    -3.361193
H     0.274755    -0.144309    -3.072763
H     1.152390    -1.098582    -4.276181
C     2.154529    -3.011779    -2.495148
H     2.680252    -3.071313    -3.452071
H     2.837636    -3.355498    -1.714290
H     1.312349    -3.708229    -2.536127
C    -2.298027    -1.423989     1.550721
H    -1.296119    -1.708371     1.222338
C    -2.970049    -0.687092     0.388749
H    -2.397235     0.199687     0.097660
H    -3.051884    -1.337983    -0.486642
H    -3.978175    -0.363657     0.664884
C    -3.053493    -2.709643     1.881402
H    -2.595353    -3.239744     2.720327
H    -4.099396    -2.517805     2.134229
H    -3.045923    -3.378825     1.016837
C     0.496678     1.812432     4.337215
H     1.254424     1.425461     3.654151
C     0.321468     3.302253     4.033503
H     0.003896     3.460726     2.999252
H    -0.429709     3.751286     4.689650
H     1.262430     3.839155     4.183819
C     1.013283     1.605579     5.761072
H     0.325109     2.015940     6.504826
H     1.155659     0.544963     5.983064
H     1.975634     2.108436     5.890632

--Link1--
71
SETBS def2-tzvp Water
Zn     0.757791     1.213003     0.618035
N     0.096825    -0.004664     1.947386
N     2.334914     0.146647     0.377903
C     2.228115    -0.903056     1.315927
C     1.127625    -0.948896     2.132909
C     0.913740    -1.983521     3.198081
C     3.424965    -1.796820     1.459085
H    -0.064734    -2.461585     3.078661
H     1.662136    -2.772113     3.162760
H     0.927341    -1.562776     4.209446
H     4.327737    -1.199276     1.637126
H     3.328831    -2.491168     2.291090
H     3.625684    -2.390097     0.560826
C    -0.941360     0.167387     2.877404
C     3.206124     0.107696    -0.711794
C    -2.264009    -0.193422     2.518791
C    -3.307469     0.047144     3.410419
C    -3.078446     0.617200     4.652049
C    -1.784326     0.965329     5.008956
C    -0.711643     0.759160     4.145278
H    -4.319842    -0.226546     3.130922
H    -3.901493     0.789708     5.337576
H    -1.608123     1.422911     5.976856
C     3.156903    -0.924425    -1.686598
C     4.046710    -0.895469    -2.757657
C     4.959454     0.135484    -2.919115
C     4.984018     1.165544    -1.990606
C     4.133663     1.170648    -0.889124
H     4.008724    -1.686188    -3.499634
H     5.640575     0.139856    -3.763490
H     5.695332     1.974251    -2.119001
C     4.182251     2.312848     0.106457
H     3.826184     1.904622     1.056139
C     3.215905     3.429616    -0.299313
H     3.192661     4.226113     0.450731
H     3.507209     3.873735    -1.255835
H     2.193938     3.049993    -0.416663
C     5.579524     2.882788     0.338169
H     5.556677     3.605035     1.159354
H     6.292846     2.098190     0.603154
H     5.966619     3.406972    -0.539902
C     2.069555    -1.985192    -1.656767
H     1.686284    -2.042152    -0.636513
C     0.901534    -1.564054    -2.555914
H     0.079879    -2.283612    -2.488175
H     0.509908    -0.583364    -2.272167
H     1.213599    -1.507408    -3.603212
C     2.554505    -3.381611    -2.043328
H     2.847229    -3.440065    -3.095313
H     3.411624    -3.692414    -1.440504
H     1.755309    -4.112405    -1.890207
C    -2.566407    -0.824148     1.173025
H    -1.602983    -1.088309     0.733053
C    -3.250256     0.172963     0.233739
H    -2.651307     1.078763     0.100983
H    -3.411703    -0.269471    -0.754001
H    -4.224996     0.479730     0.624932
C    -3.394030    -2.104485     1.288608
H    -2.915138    -2.831046     1.949820
H    -4.398058    -1.911068     1.676520
H    -3.508638    -2.571131     0.305738
C     0.668079     1.251934     4.544132
H     1.388825     0.785582     3.870446
C     0.770786     2.768554     4.350742
H     0.530180     3.061262     3.324647
H     0.079664     3.295966     5.014934
H     1.782898     3.121161     4.570801
C     1.060326     0.874535     5.972341
H     0.440428     1.382823     6.716003
H     0.971642    -0.201188     6.143291
H     2.098346     1.159802     6.165836

--Link1--
71
SETR def2-tzvp Toluene
Zn     0.012304     0.302106     0.006817
N     0.225694     0.047897     2.031411
N     2.046218     0.091156     0.114875
C     2.278376    -0.720467     1.160171
C     1.303151    -0.741050     2.189909
C     1.419435    -1.740924     3.301900
C     3.412917    -1.701149     1.189909
H     0.653728    -1.580549     4.059343
H     1.324915    -2.772274     2.940383
H     2.392880    -1.670705     3.793860
H     4.113354    -1.518565     0.376426
H     3.968170    -1.633000     2.128849
H     3.064166    -2.737747     1.107792
C    -0.799100     0.118942     3.003568
C     2.948536     0.209816    -0.969026
C    -1.933682    -0.716443     2.962806
C    -2.946628    -0.513768     3.900358
C    -2.849224     0.465681     4.870853
C    -1.720360     1.269626     4.916153
C    -0.688748     1.119855     3.996256
H    -3.827941    -1.145542     3.871362
H    -3.646758     0.602371     5.592914
H    -1.645376     2.034093     5.680803
C     2.900434    -0.651811    -2.085791
C     3.768315    -0.415609    -3.150423
C     4.677392     0.627521    -3.127607
C     4.720485     1.465651    -2.026127
C     3.865125     1.283624    -0.943714
H     3.732462    -1.067684    -4.016498
H     5.347109     0.788323    -3.965284
H     5.429070     2.286963    -2.008882
C    -2.096532    -1.827055     1.942047
H    -1.169016    -1.881524     1.366348
C    -2.309978    -3.191390     2.600817
H    -2.334638    -3.979846     1.843115
H    -1.509795    -3.427480     3.306043
H    -3.255932    -3.233968     3.147173
C    -3.224527    -1.522247     0.954705
H    -4.188744    -1.439732     1.463840
H    -3.045268    -0.581532     0.426382
H    -3.308678    -2.315969     0.206441
C     0.508896     2.052131     4.026270
H     1.344127     1.523816     3.562805
C     0.946361     2.445710     5.435469
H     1.113147     1.568670     6.065870
H     1.882791     3.008418     5.390964
H     0.213529     3.084349     5.935634
C     0.235077     3.298634     3.179300
H    -0.018150     3.032667     2.150517
H    -0.598898     3.874591     3.590955
H     1.113125     3.950323     3.151138
C     3.932045     2.245068     0.228454
H     3.138608     1.961249     0.921232
C     3.670302     3.688789    -0.205242
H     4.445803     4.055723    -0.883216
H     2.709796     3.783724    -0.717726
H     3.653670     4.351842     0.664417
C     5.263973     2.136686     0.974027
H     5.271061     2.796475     1.846506
H     5.446415     1.117623     1.323084
H     6.104411     2.423677     0.335485
C     1.930553    -1.815059    -2.178007
H     1.421305    -1.894851    -1.214461
C     0.856502    -1.562504    -3.238345
H     0.142323    -2.390663    -3.270371
H     0.297718    -0.646588    -3.025903
H     1.296307    -1.461496    -4.234398
C     2.639266    -3.145940    -2.436071
H     3.117263    -3.166358    -3.419022
H     3.410989    -3.343571    -1.688683
H     1.921568    -3.970716    -2.405589

--Link1--
71
SETU def2-tzvp Toluene
Zn     0.436392     1.233383     0.365526
N     0.145684     0.100506     2.019516
N     2.077393     0.059993     0.176484
C     2.155708    -0.831512     1.176468
C     1.120619    -0.810321     2.163152
C     1.154570    -1.783013     3.310192
C     3.274384    -1.831758     1.281071
H     0.238559    -1.721455     3.900193
H     1.267027    -2.814351     2.957349
H     1.999388    -1.582526     3.981660
H     4.044054    -1.634833     0.532854
H     3.743270    -1.806098     2.271108
H     2.912264    -2.856439     1.126906
C    -0.926126     0.226422     2.942484
C     3.038462     0.126219    -0.866777
C    -2.144133    -0.446868     2.691651
C    -3.211066    -0.249912     3.574129
C    -3.092858     0.589968     4.676550
C    -1.891595     1.252543     4.907357
C    -0.794650     1.088947     4.055604
H    -4.153370    -0.761113     3.392691
H    -3.933816     0.730802     5.350219
H    -1.805608     1.914815     5.765269
C     2.858031    -0.648306    -2.036390
C     3.778829    -0.507835    -3.079396
C     4.852471     0.371680    -2.984149
C     5.014396     1.132539    -1.831124
C     4.120905     1.029956    -0.760109
H     3.650619    -1.094734    -3.985533
H     5.556934     0.466446    -3.806111
H     5.850751     1.823856    -1.762365
C     4.317572     1.900755     0.471364
H     3.562355     1.603096     1.205900
C     4.081415     3.383285     0.145165
H     4.174661     3.997139     1.048445
H     4.811009     3.750149    -0.585815
H     3.082038     3.542653    -0.273102
C     5.694650     1.693748     1.117721
H     5.775314     2.279989     2.040142
H     5.865458     0.641534     1.367653
H     6.505655     2.013264     0.453694
C     1.675115    -1.591161    -2.196594
H     1.158995    -1.637356    -1.232373
C     0.673283    -1.045156    -3.225868
H    -0.200852    -1.702185    -3.301473
H     0.324689    -0.044970    -2.947886
H     1.127640    -0.974754    -4.220791
C     2.106353    -3.019661    -2.556643
H     2.579701    -3.064452    -3.543798
H     2.819892    -3.418436    -1.828233
H     1.236188    -3.685378    -2.580956
C    -2.323613    -1.350933     1.481727
H    -1.352088    -1.425432     0.982633
C    -3.310773    -0.740033     0.475521
H    -2.986233     0.256127     0.157010
H    -3.394678    -1.372302    -0.415897
H    -4.311537    -0.640969     0.911274
C    -2.749461    -2.772709     1.874221
H    -2.042999    -3.221736     2.579976
H    -3.739738    -2.783797     2.343204
H    -2.798991    -3.414747     0.987440
C     0.487944     1.862508     4.321078
H     1.240434     1.504126     3.611460
C     0.289277     3.363237     4.057796
H    -0.055128     3.543898     3.034134
H    -0.455499     3.789229     4.739765
H     1.228606     3.909232     4.202893
C     1.036781     1.622264     5.734369
H     0.361029     2.011649     6.503978
H     1.183714     0.555287     5.931021
H     2.000996     2.127809     5.859613

--Link1--
71
SETBS def2-tzvp Toluene
Zn     0.375400     1.181297     0.309245
N     0.157745     0.075151     2.034786
N     2.093633     0.035409     0.189962
C     2.159835    -0.853493     1.184083
C     1.130172    -0.830016     2.169033
C     1.166417    -1.810308     3.303168
C     3.261266    -1.865787     1.288473
H     0.295264    -1.700430     3.946789
H     1.190870    -2.842515     2.941016
H     2.058883    -1.673750     3.922198
H     3.998135    -1.729270     0.498756
H     3.780029    -1.795344     2.249123
H     2.876013    -2.887968     1.214124
C    -0.910508     0.208254     2.948420
C     3.047295     0.110319    -0.848375
C    -2.127858    -0.462545     2.709437
C    -3.195014    -0.243906     3.576980
C    -3.082005     0.614702     4.657421
C    -1.884539     1.273499     4.881195
C    -0.788039     1.088916     4.043338
H    -4.135692    -0.754481     3.400794
H    -3.924895     0.771993     5.321381
H    -1.800582     1.950964     5.724126
C     2.866639    -0.639295    -2.029387
C     3.776104    -0.477361    -3.071301
C     4.842822     0.399757    -2.968175
C     5.009417     1.135511    -1.806937
C     4.127029     1.010736    -0.737105
H     3.644467    -1.047480    -3.984559
H     5.540446     0.511156    -3.790956
H     5.842373     1.826158    -1.730473
C     4.326034     1.863598     0.502082
H     3.610808     1.519140     1.250993
C     4.013941     3.334288     0.212589
H     4.108452     3.936124     1.121180
H     4.699836     3.746072    -0.533092
H     2.997134     3.458735    -0.169286
C     5.725538     1.713322     1.099800
H     5.803862     2.280227     2.031853
H     5.956804     0.668746     1.321877
H     6.498952     2.088526     0.424347
C     1.689689    -1.581729    -2.201423
H     1.203533    -1.676593    -1.228730
C     0.659554    -0.998730    -3.172833
H    -0.208615    -1.658768    -3.259074
H     0.305866    -0.019502    -2.838758
H     1.085196    -0.873756    -4.172464
C     2.114379    -2.983829    -2.639628
H     2.551207    -2.983486    -3.641766
H     2.851258    -3.412523    -1.956204
H     1.248972    -3.652181    -2.663157
C    -2.308301    -1.386008     1.518816
H    -1.328210    -1.514128     1.055522
C    -3.232185    -0.758467     0.471515
H    -2.853507     0.210610     0.135278
H    -3.321289    -1.407367    -0.404690
H    -4.236919    -0.600240     0.873421
C    -2.809570    -2.773472     1.921824
H    -2.155551    -3.236744     2.664455
H    -3.817342    -2.735586     2.343936
H    -2.846773    -3.432110     1.049446
C     0.491263     1.863179     4.301699
H     1.253130     1.467276     3.628049
C     0.310505     3.346232     3.966326
H    -0.009783     3.484987     2.930312
H    -0.443098     3.808744     4.609925
H     1.248509     3.891791     4.104871
C     1.006458     1.689265     5.730872
H     0.321045     2.118627     6.466366
H     1.144891     0.634923     5.982019
H     1.969869     2.192745     5.851400

--Link1--
71
SETR def2-tzvp Gas
Zn    -0.056868     0.494315    -0.009935
N     0.273013     0.070031     2.078362
N     2.068301     0.140022     0.150668
C     2.255492    -0.761132     1.100691
C     1.268771    -0.796270     2.166172
C     1.367627    -1.859737     3.225500
C     3.344107    -1.799041     1.073858
H     0.594577    -1.727408     3.983704
H     1.265896    -2.868216     2.802935
H     2.343021    -1.822047     3.722653
H     4.051656    -1.601628     0.267313
H     3.895717    -1.808252     2.019872
H     2.939344    -2.810374     0.933983
C    -0.762491     0.115516     3.053693
C     2.955883     0.252043    -0.956826
C    -1.863464    -0.768690     3.026394
C    -2.872508    -0.597312     3.983266
C    -2.800911     0.402252     4.944326
C    -1.708942     1.267372     4.956865
C    -0.682864     1.151003     4.017676
H    -3.730697    -1.264528     3.973577
H    -3.593052     0.511809     5.680064
H    -1.660077     2.049284     5.708625
C     2.881715    -0.612150    -2.074115
C     3.758364    -0.387991    -3.142109
C     4.687550     0.645648    -3.118640
C     4.738412     1.495514    -2.018197
C     3.874208     1.328495    -0.933272
H     3.711347    -1.039206    -4.011268
H     5.362951     0.793283    -3.956979
H     5.458561     2.309452    -2.005360
C    -2.008213    -1.875407     1.992451
H    -1.098674    -1.884968     1.380804
C    -2.147839    -3.261473     2.639365
H    -2.167776    -4.040381     1.868751
H    -1.318031    -3.477036     3.319999
H    -3.076928    -3.345398     3.213875
C    -3.182624    -1.598663     1.042255
H    -4.134096    -1.567042     1.585032
H    -3.052307    -0.641337     0.527302
H    -3.254758    -2.384816     0.281913
C     0.470919     2.142776     3.985328
H     1.350094     1.611339     3.604290
C     0.842635     2.710108     5.358814
H     1.020100     1.914996     6.090756
H     1.757494     3.307177     5.278970
H     0.064414     3.370254     5.758142
C     0.161048     3.277334     2.995100
H    -0.050377     2.884371     1.995156
H    -0.715273     3.847740     3.323715
H     1.007997     3.968557     2.916792
C     3.943603     2.276172     0.254366
H     3.052440     2.089077     0.862596
C     3.913493     3.750796    -0.168258
H     4.811720     4.036288    -0.727230
H     3.044397     3.966731    -0.797644
H     3.862044     4.396401     0.715576
C     5.173077     1.982760     1.128166
H     5.188536     2.636556     2.007877
H     5.177379     0.944890     1.476844
H     6.101489     2.149184     0.569335
C     1.873718    -1.747558    -2.174088
H     1.333478    -1.802738    -1.221929
C     0.829107    -1.466143    -3.264463
H     0.087666    -2.272429    -3.303168
H     0.299052    -0.528916    -3.066240
H     1.297065    -1.390915    -4.252523
C     2.547105    -3.108246    -2.406373
H     3.048161    -3.147934    -3.379851
H     3.297378    -3.326504    -1.639779
H     1.799840    -3.909640    -2.390149

--Link1--
71
SETU def2-tzvp Gas
Zn     0.431146     1.243573     0.358345
N     0.144871     0.109469     2.020164
N     2.073332     0.060623     0.169508
C     2.145193    -0.821393     1.168835
C     1.116850    -0.795282     2.155718
C     1.157141    -1.766613     3.297562
C     3.256798    -1.821765     1.279853
H     0.290535    -1.643769     3.944543
H     1.172695    -2.800720     2.941526
H     2.056042    -1.629899     3.906460
H     3.977695    -1.694606     0.474349
H     3.787932    -1.724249     2.231041
H     2.876963    -2.847051     1.235184
C    -0.925408     0.229895     2.939116
C     3.035580     0.127144    -0.866863
C    -2.124718    -0.471341     2.708273
C    -3.189675    -0.277317     3.583330
C    -3.089136     0.585389     4.660983
C    -1.907073     1.272997     4.874887
C    -0.812821     1.114153     4.029441
H    -4.118937    -0.810443     3.414454
H    -3.930378     0.723486     5.330634
H    -1.833048     1.953061     5.716453
C     2.842011    -0.615312    -2.047882
C     3.761259    -0.472778    -3.083249
C     4.847168     0.378174    -2.971188
C     5.024792     1.105832    -1.807334
C     4.134151     0.999535    -0.742915
H     3.621098    -1.037306    -3.998569
H     5.551513     0.475740    -3.789459
H     5.873340     1.776093    -1.724084
C     4.353055     1.838762     0.501400
H     3.604840     1.535352     1.236214
C     4.131239     3.325455     0.209376
H     4.244026     3.918826     1.120765
H     4.853716     3.696090    -0.522545
H     3.131091     3.505407    -0.191248
C     5.730140     1.604031     1.125662
H     5.827605     2.168728     2.056633
H     5.891675     0.547801     1.351513
H     6.534937     1.927530     0.460811
C     1.648978    -1.534446    -2.227992
H     1.126214    -1.583485    -1.270842
C     0.667487    -0.965303    -3.256561
H    -0.212560    -1.607749    -3.347418
H     0.330369     0.033937    -2.971791
H     1.130733    -0.890417    -4.243933
C     2.061981    -2.960352    -2.598212
H     2.550992    -2.998671    -3.574782
H     2.754158    -3.379244    -1.864630
H     1.184303    -3.610276    -2.646453
C    -2.290881    -1.403773     1.523582
H    -1.320286    -1.481376     1.029838
C    -3.278160    -0.828646     0.504132
H    -2.962374     0.159060     0.160791
H    -3.356685    -1.482636    -0.368545
H    -4.277056    -0.726215     0.936279
C    -2.703434    -2.814764     1.947906
H    -1.996525    -3.239438     2.663911
H    -3.692043    -2.823108     2.413669
H    -2.745232    -3.476858     1.079018
C     0.451213     1.912716     4.284649
H     1.205785     1.566409     3.575778
C     0.223431     3.403349     4.018091
H    -0.126423     3.574246     2.997517
H    -0.525473     3.815961     4.699223
H     1.149954     3.966643     4.158475
C     1.007249     1.688290     5.692297
H     0.322699     2.057006     6.460249
H     1.184216     0.628505     5.887816
H     1.954795     2.219143     5.816490

--Link1--
71
SETBS def2-tzvp Gas
Zn     0.430994     1.236390     0.358258
N     0.145188     0.105022     2.021853
N     2.077761     0.059605     0.172811
C     2.147563    -0.824443     1.171627
C     1.118107    -0.800043     2.156832
C     1.156260    -1.772302     3.297950
C     3.258252    -1.826091     1.280119
H     0.266317    -1.680274     3.917903
H     1.219702    -2.804055     2.941438
H     2.029674    -1.605064     3.936197
H     4.005536    -1.664542     0.505320
H     3.755048    -1.767449     2.252360
H     2.884291    -2.849864     1.178435
C    -0.924081     0.226926     2.941029
C     3.038301     0.125044    -0.864545
C    -2.129838    -0.460955     2.703064
C    -3.194238    -0.264484     3.578287
C    -3.087144     0.588121     4.663283
C    -1.898841     1.262609     4.884708
C    -0.804972     1.100496     4.039473
H    -4.128129    -0.787671     3.403824
H    -3.927997     0.728528     5.332946
H    -1.819801     1.934879     5.732044
C     2.851419    -0.628945    -2.039526
C     3.768482    -0.486137    -3.076748
C     4.846428     0.375946    -2.972444
C     5.018034     1.114632    -1.814671
C     4.128974     1.008614    -0.748899
H     3.633057    -1.059153    -3.987481
H     5.549255     0.473433    -3.792032
H     5.860487     1.793263    -1.737372
C     4.340646     1.859275     0.488856
H     3.596791     1.552651     1.226785
C     4.102316     3.341324     0.186339
H     4.209863     3.942673     1.093130
H     4.819717     3.714316    -0.549384
H     3.099814     3.507719    -0.214434
C     5.720870     1.643988     1.113123
H     5.813537     2.217039     2.039473
H     5.893579     0.591319     1.347261
H     6.521492     1.970536     0.444722
C     1.665092    -1.558196    -2.211923
H     1.151696    -1.615342    -1.250147
C     0.669386    -0.992752    -3.228955
H    -0.206304    -1.641840    -3.314799
H     0.326898     0.002727    -2.937223
H     1.123465    -0.909797    -4.219944
C     2.085493    -2.979269    -2.591840
H     2.561993    -3.011011    -3.574785
H     2.790565    -3.394400    -1.868473
H     1.212729    -3.636383    -2.630835
C    -2.302361    -1.382618     1.510907
H    -1.331448    -1.464748     1.018424
C    -3.283128    -0.791306     0.494437
H    -2.958881     0.196610     0.159498
H    -3.365646    -1.437596    -0.383601
H    -4.281874    -0.684022     0.925773
C    -2.727333    -2.793338     1.923658
H    -2.024343    -3.229830     2.636425
H    -3.716170    -2.796843     2.389017
H    -2.774431    -3.448091     1.049483
C     0.465356     1.887073     4.300617
H     1.222049     1.528502     3.600159
C     0.254398     3.378120     4.022129
H    -0.085650     3.545791     2.997635
H    -0.496519     3.801883     4.694169
H     1.184937     3.933749     4.166601
C     1.008323     1.667138     5.713937
H     0.323855     2.051366     6.474288
H     1.169925     0.606776     5.919398
H     1.961878     2.186581     5.840307
