61
Int-S3.log
C       -1.144678   -0.101146    0.630588
C        0.026623    0.078610    1.359437
C       -1.419422    2.305304    0.410740
C       -1.858316    1.003015    0.159214
H       -1.510448   -1.102055    0.422547
H        0.583793   -0.778459    1.724737
N       -1.311357    4.259212   -1.068633
C       -2.181436    3.540148   -0.087405
C        0.480884    1.373375    1.611507
H        1.398267    1.530994    2.170385
C       -0.236210    2.468717    1.143129
H        0.148288    3.462513    1.347361
C       -2.494803    4.482044    1.088513
H       -1.585996    4.824047    1.591392
H       -3.037194    5.362463    0.729081
H       -3.118618    3.968909    1.826052
C       -3.494457    3.188712   -0.790370
H       -3.336548    2.554819   -1.665003
H       -4.171547    2.683052   -0.097137
H       -3.984662    4.107018   -1.127632
H       -2.767098    0.828140   -0.405208
H       -0.495969    4.635458   -0.591154
H       -1.824445    5.043280   -1.480300
Cu       -0.528368    3.323923   -2.689962
O        1.134508    3.220034   -1.659808
C        1.834583    2.151137   -1.535836
C        3.068028    2.294342   -0.666121
H        3.393864    1.320642   -0.297630
H        3.870566    2.723357   -1.276546
H        2.879990    2.971639    0.168970
O        1.585860    1.075622   -2.098583
O       -2.191277    3.428088   -3.720238
C       -2.891232    4.497069   -3.844060
C       -4.124494    4.354190   -4.714114
H       -3.936315    3.677054   -5.549305
H       -4.927198    3.925088   -4.103962
H       -4.450172    5.328002   -5.082447
O       -2.642589    5.572408   -3.280932
N        0.254521    2.388525   -4.311257
H       -0.560860    2.012289   -4.788754
H        0.767546    1.604457   -3.899506
C        1.124708    3.107415   -5.292527
C        2.437907    3.458458   -4.589710
H        3.115002    3.964043   -5.282997
H        2.280281    4.092302   -3.714990
H        2.927955    2.539999   -4.252631
C        1.437705    2.165493   -6.468532
H        0.528768    1.823814   -6.971397
H        2.061653    2.678475   -7.206065
H        1.979821    1.284870   -6.109181
C        0.362965    4.342495   -5.790496
C       -0.820300    4.179438   -6.522872
C        0.802148    5.644658   -5.538803
C       -1.537182    5.274998   -6.991071
H       -1.205017    3.185754   -6.727223
C        0.088724    6.749033   -6.009996
H        1.710993    5.819274   -4.974402
C       -1.082639    6.569629   -6.738837
H       -2.454615    5.117641   -7.549939
H        0.454711    7.749835   -5.801826
H       -1.639637    7.426867   -7.103998
38
Int-S4.log
C       -0.905796    0.013835    0.353133
C        0.241124    0.176015    1.124725
C       -1.239322    2.420809    0.282918
C       -1.639295    1.126762   -0.061648
H       -1.237646   -0.980413    0.070132
H        0.811824   -0.688850    1.448279
N       -1.115606    4.333033   -1.228180
C       -1.989750    3.665681   -0.208368
C        0.649007    1.461646    1.479597
H        1.542147    1.605008    2.079877
C       -0.083237    2.567332    1.060156
H        0.266718    3.554578    1.342953
C       -2.257233    4.646136    0.944523
H       -1.334827    4.983275    1.424028
H       -2.785752    5.528189    0.570102
H       -2.880081    4.166848    1.704837
C       -3.323591    3.338419   -0.885792
H       -3.202447    2.706859   -1.769294
H       -3.989327    2.832601   -0.182162
H       -3.807565    4.265124   -1.206414
H       -2.528816    0.965592   -0.659990
H       -0.284874    4.709969   -0.777869
H       -1.615070    5.112040   -1.672216
Cu       -0.527197    3.220790   -2.769325
O        1.242756    2.577649   -2.047742
C        1.341754    1.777834   -3.028465
C        2.493491    0.825947   -3.128124
H        2.623711    0.484542   -4.154990
H        3.406225    1.296540   -2.759712
H        2.277468   -0.039298   -2.493511
O        0.418138    1.796422   -3.893902
O       -1.963356    3.575617   -3.983887
C       -2.670741    4.652212   -4.050534
C       -3.780445    4.605539   -5.080994
H       -3.409010    4.203473   -6.026175
H       -4.563667    3.931398   -4.719467
H       -4.206708    5.597259   -5.233860
O       -2.508370    5.648994   -3.338097
38
Int-S5.log
C        1.847923    2.580237   -0.154178
Cu        0.340734    0.429957   -1.181485
H        3.001740   -0.041908   -1.199005
O        3.350202   -0.917372   -1.460124
C        2.432004   -1.556837   -2.160191
O        1.296734   -1.126615   -2.318913
C        1.773167    1.754081   -1.293747
C        2.633220    2.027480   -2.365529
H        2.591022    1.412971   -3.263395
C        3.555072    3.077311   -2.311890
H        4.210501    3.273878   -3.155681
C        3.628048    3.869207   -1.168388
H        4.343841    4.684146   -1.112972
C        2.774959    3.621938   -0.090934
N       -0.267012    1.567962    0.394540
C        0.901680    2.252828    1.003392
C        2.910272   -2.850319   -2.739276
H        2.094979   -3.349452   -3.259216
H        3.733116   -2.653589   -3.431330
H        3.294137   -3.487213   -1.938606
H        2.842023    4.253756    0.790367
O       -1.254525   -0.689522   -1.267845
C        1.577374    1.258858    1.958631
H        2.487314    1.699969    2.373585
H        0.907504    1.002325    2.786531
H        1.851865    0.338377    1.433584
C        0.433420    3.490799    1.775658
H        1.260626    3.960923    2.313986
H       -0.001591    4.233946    1.099544
H       -0.322110    3.202657    2.513105
H       -0.941540    2.244126    0.046889
H       -0.758144    0.937194    1.031140
C       -1.982558   -1.082965   -0.288153
O       -1.760418   -0.840793    0.907756
C       -3.190274   -1.912720   -0.691248
H       -3.796108   -1.358496   -1.413501
H       -2.853386   -2.829955   -1.183308
H       -3.796683   -2.169334    0.177947
45
Int-S7.log
C        2.093845    2.433012   -0.029901
Cu        0.040909    1.061383   -1.282647
H        0.611122   -1.847767   -0.714241
O        1.596335   -1.939449   -0.900573
C        1.894023   -1.332229   -2.032795
O        1.057565   -0.720554   -2.681397
C        1.686912    2.073716   -1.322609
C        2.493847    2.294366   -2.424580
H        2.181551    1.983645   -3.414124
C        3.713734    2.955214   -2.248026
H        4.350416    3.135912   -3.108498
C        4.107398    3.376411   -0.981101
H        5.051761    3.894426   -0.848044
C        3.304443    3.107638    0.126407
N        0.567609    0.760163    0.590568
C        1.199602    2.010769    1.115999
C        3.344314   -1.398131   -2.406207
H        3.458644   -1.248231   -3.479255
H        3.855912   -0.579996   -1.886564
H        3.795266   -2.340149   -2.092667
H        3.635963    3.402798    1.117380
O       -1.674671    0.192523   -1.084923
C        1.950794    1.705762    2.412396
H        2.365064    2.620764    2.843245
H        1.265163    1.273566    3.147214
H        2.771105    1.002912    2.238956
C        0.093917    3.044424    1.360313
H        0.542846    3.986756    1.682890
H       -0.480542    3.236613    0.448848
H       -0.590127    2.702127    2.143521
H       -0.234993    0.480634    1.150461
H        1.231487   -0.012024    0.632423
C       -1.837867   -1.002244   -0.660005
O       -0.917992   -1.764471   -0.309894
C       -3.272095   -1.475823   -0.608835
H       -3.358181   -2.385932   -0.015491
H       -3.917847   -0.693640   -0.205199
H       -3.603079   -1.685619   -1.631179
S       -0.714363    1.989933   -3.184130
O        0.252115    2.373637   -4.230883
C       -1.715707    0.698943   -3.942417
H       -2.072264    1.125745   -4.882058
H       -1.066847   -0.159297   -4.117767
H       -2.532541    0.449520   -3.270216
O       -1.623026    3.055887   -2.709351
45
Int-S8.log
Cu       -1.301723    2.352730    0.152935
C       -0.405161    0.199763    2.220687
C        0.051959   -0.923989    1.486508
C        1.407609   -1.260302    1.450927
C        2.362687   -0.484308    2.092298
C        1.948013    0.643367    2.783241
C        0.594569    0.958204    2.845426
H        3.409311   -0.763112    2.043272
H        2.667580    1.280165    3.286598
C       -1.877678    0.642740    2.410737
H        1.742445   -2.138143    0.913412
C       -2.731083   -0.492237    3.005024
H       -2.321472   -0.788848    3.974484
H       -3.753852   -0.136058    3.161331
H       -2.781988   -1.375008    2.370183
C       -2.020497    1.847104    3.352763
H       -1.655544    1.616386    4.356069
H       -1.507202    2.736310    2.976548
H       -3.082853    2.093031    3.438841
H        0.317857    1.836729    3.410573
O        0.726030    0.516877   -1.412388
O       -0.095393    3.525066   -0.680735
C        1.858752    0.951404   -1.304210
O        2.123762    2.221320   -1.056682
H        1.274957    2.746011   -0.961346
C        3.099606    0.112348   -1.451354
H        3.647865    0.433415   -2.341725
H        3.754178    0.256723   -0.588752
H        2.836203   -0.940217   -1.548552
N       -2.410838    1.095700    1.085911
H       -2.536601    0.272743    0.491433
H       -3.340563    1.483341    1.232893
C       -0.334917    4.796383   -0.823854
O       -1.377913    5.335134   -0.470531
C        0.794625    5.572328   -1.470410
H        1.692853    5.497798   -0.850291
H        1.032260    5.138016   -2.445593
H        0.522302    6.620551   -1.591491
S       -0.973700   -2.101576    0.566728
O       -1.220325   -3.263171    1.419704
O       -2.148566   -1.424474    0.002133
C       -0.001667   -2.603939   -0.841962
H        0.376508   -1.701759   -1.328748
H        0.791574   -3.288049   -0.546551
H       -0.719465   -3.120219   -1.482390
38
TS-S4:S5.log
C        1.937116    2.461698    0.012340
Cu        0.779007   -0.128536   -0.281273
H        2.705279    0.147305    0.478497
O        3.256688   -0.801350    1.058258
C        2.832249   -1.854625    0.477039
O        1.837230   -1.842575   -0.289095
C        2.397501    1.190434   -0.398455
C        3.377491    1.123512   -1.397824
H        3.742083    0.151047   -1.721977
C        3.920684    2.278371   -1.961364
H        4.681077    2.208638   -2.732978
C        3.483427    3.522242   -1.515375
H        3.903210    4.429855   -1.938607
C        2.490260    3.615460   -0.535794
N       -0.178494    1.466641    0.483527
C        0.779667    2.479176    1.011675
C        3.580180   -3.135383    0.714185
H        3.011264   -3.988054    0.345796
H        4.536899   -3.081402    0.186246
H        3.792959   -3.248566    1.778963
H        2.147634    4.597427   -0.226287
O       -0.847043   -1.095186   -0.719909
C        1.256812    2.008955    2.392580
H        2.023421    2.690454    2.769533
H        0.422472    2.001534    3.101594
H        1.684295    1.003567    2.350678
C        0.084504    3.836185    1.137472
H        0.750573    4.578233    1.586085
H       -0.244573    4.210883    0.163064
H       -0.791918    3.739390    1.784855
H       -0.751252    1.870124   -0.254064
H       -0.816636    1.104487    1.193175
C       -1.768843   -1.289926    0.155093
O       -1.726324   -0.876706    1.321333
C       -2.961414   -2.082404   -0.348491
H       -3.432415   -1.546857   -1.177842
H       -2.626386   -3.050038   -0.731912
H       -3.690392   -2.235007    0.447804
45
TS-S7:S8.log
Cu        0.198699    0.955876   -0.145252
C       -0.227616   -0.406887    2.167214
C        0.361109   -0.664214    0.919944
C        1.469162   -1.490592    0.764388
C        2.014451   -2.111662    1.884460
C        1.413809   -1.928600    3.128263
C        0.313012   -1.086156    3.263159
H        2.884040   -2.751345    1.777659
H        1.810867   -2.433281    4.003079
S       -0.913692   -1.075787   -0.872142
C       -1.434841   -0.158378   -2.339284
H       -0.552556    0.082655   -2.930542
H       -2.090969   -0.854453   -2.868351
H       -1.963822    0.743963   -2.030480
O       -2.155767   -1.354282   -0.131085
O       -0.145980   -2.212258   -1.398279
C       -1.302209    0.664410    2.369291
H        1.878863   -1.677533   -0.221622
C       -2.588856    0.060744    2.947737
H       -2.405524   -0.399003    3.922873
H       -3.338186    0.847778    3.077741
H       -2.985542   -0.702241    2.272489
C       -0.743305    1.751381    3.300947
H       -0.496818    1.341906    4.282660
H        0.160613    2.194215    2.872040
H       -1.493443    2.536896    3.442039
H       -0.113623   -0.929121    4.249597
O        1.924218    1.850490    0.781525
O        0.328975    2.302426   -1.606514
C        2.779362    2.569792    0.268208
O        2.674646    3.050005   -0.944673
H        1.775541    2.791913   -1.330893
C        4.034297    2.965777    0.985968
H        4.901727    2.635593    0.408629
H        4.082072    4.055101    1.061544
H        4.056072    2.520847    1.979264
N       -1.558886    1.305331    1.060583
H       -2.347380    0.865584    0.596114
H       -1.796572    2.285007    1.167578
C       -0.627084    3.116792   -1.941880
O       -1.799526    2.963627   -1.610010
C       -0.186783    4.286956   -2.798879
H        0.553885    4.883150   -2.257114
H        0.292921    3.917167   -3.709478
H       -1.037323    4.915996   -3.061017
