96
0-singlet Gsolv=-5816.266445 Esolv=-5816.970229 
O    0.601576   -2.818641   -0.775451
C   -0.470185   -3.149502   -1.361620
C   -0.775143   -4.625816   -1.415088
H   -1.602721   -4.841749   -2.094447
H    0.114353   -5.187813   -1.715300
H   -1.046597   -4.966629   -0.407908
O   -1.307313   -2.352009   -1.858558
Cu    1.345121   -0.998992   -1.049233
C    4.485159   -2.888427    2.993777
C    5.209171   -2.643539    1.660025
C    4.373118   -1.806064    0.684460
C    3.551774   -0.751078    1.428651
C    2.545536   -1.426564    2.386083
C    2.976534   -2.835263    2.801835
H    5.025158   -1.339102   -0.065600
H    6.169521   -2.143982    1.846184
H    5.450516   -3.601959    1.181768
H    2.675661   -3.560402    2.030680
H    4.771008   -2.114885    3.723756
H    4.246151   -0.106378    1.993149
H    1.554569   -1.483191    1.908647
H    2.422656   -0.799797    3.280800
H    2.442650   -3.123769    3.717112
H    4.797641   -3.845593    3.428166
H    3.678575   -2.453300    0.125111
P    2.638023    0.283868    0.191381
C    1.834476    1.629660    1.135169
C    0.853491    2.369972    0.464438
C    2.148718    1.955320    2.456888
C    0.201022    3.416892    1.104676
H    0.591434    2.110422   -0.564391
C    1.482912    2.994718    3.102324
H    2.913958    1.396826    2.994223
C    0.509610    3.724978    2.427777
H   -0.565914    3.979543    0.574882
H    1.729431    3.234586    4.134498
H   -0.015893    4.533460    2.932140
C    3.953150    1.167996   -0.733164
C    4.085828    0.932001   -2.104629
C    4.828689    2.056942   -0.100247
C    5.086333    1.574657   -2.830362
H    3.394967    0.249891   -2.603518
C    5.827142    2.693567   -0.826787
H    4.721018    2.264041    0.964524
C    5.956868    2.451693   -2.193200
H    5.181663    1.387931   -3.897981
H    6.503627    3.384564   -0.328337
H    6.737076    2.953903   -2.761154
O   -0.356860    0.625540   -2.981658
C    0.637890    0.115153   -3.580062
C    0.969011    0.655973   -4.947392
H    1.380131   -0.131296   -5.584990
H    0.096461    1.111379   -5.421884
H    1.741493    1.428416   -4.838121
O    1.394274   -0.770093   -3.106047
Cu   -1.235704   -0.310161   -1.476362
C   -1.491952   -2.082408    3.897783
C   -0.904636   -0.669883    3.740912
C   -1.082698   -0.122579    2.322148
C   -2.424257   -0.559921    1.739314
C   -2.472267   -2.098017    1.583515
C   -1.526146   -2.806967    2.559091
H   -0.971619    0.970696    2.317854
H   -1.378544    0.014056    4.459528
H    0.166903   -0.674322    3.986740
H   -0.511266   -2.845786    2.131890
H   -2.520536   -2.021455    4.286268
H   -3.236693   -0.241504    2.414358
H   -2.212701   -2.386688    0.553583
H   -3.504716   -2.436800    1.745634
H   -1.842160   -3.850216    2.684322
H   -0.920969   -2.653960    4.640141
H   -0.288250   -0.503675    1.660091
P   -2.708154    0.230063    0.089008
C   -4.385017   -0.363110   -0.374696
C   -4.496026   -1.410555   -1.295962
C   -5.544181    0.184187    0.184132
C   -5.750178   -1.903505   -1.644756
H   -3.595189   -1.846044   -1.731052
C   -6.794794   -0.308352   -0.170656
H   -5.470722    1.009958    0.891346
C   -6.898767   -1.353027   -1.085463
H   -5.827702   -2.716638   -2.363141
H   -7.691301    0.127115    0.265574
H   -7.878264   -1.734422   -1.365852
C   -2.978622    2.013119    0.416107
C   -2.875492    2.875392   -0.681326
C   -3.291215    2.545963    1.670051
C   -3.097869    4.240089   -0.532491
H   -2.608209    2.468185   -1.657925
C   -3.498798    3.914521    1.821681
H   -3.371255    1.895929    2.540699
C   -3.406652    4.762092    0.721707
H   -3.019536    4.898170   -1.394853
H   -3.736623    4.318165    2.803586
H   -3.573036    5.830333    0.841477
76
10S Gsolv=-3485.898229 Esolv=-3486.466896  
O   -0.488713   -2.302289   -0.169299
C   -0.554482   -2.823787    1.015525
C   -0.172010   -4.276745    1.096533
H    0.920897   -4.352658    1.172230
H   -0.604614   -4.733763    1.989768
H   -0.479295   -4.822262    0.200064
O   -0.864334   -2.171546    2.019091
Cu   -1.032452   -0.479657    0.078900
C    3.286790   -2.843896   -2.877210
C    2.334172   -1.823684   -3.522026
C    1.475052   -1.089215   -2.484623
C    2.269368   -0.860224   -1.197076
C    2.672073   -2.191331   -0.533183
C    2.730954   -3.336588   -1.548092
H    1.115881   -0.137690   -2.899764
H    2.912944   -1.094969   -4.105780
H    1.669388   -2.327860   -4.235797
H    1.720647   -3.744434   -1.703805
H    4.268477   -2.379948   -2.693704
H    3.188469   -0.312429   -1.460458
H    1.972359   -2.457599    0.267580
H    3.653272   -2.064306   -0.055133
H    3.337123   -4.157499   -1.144032
H    3.471737   -3.680329   -3.562426
H    0.579790   -1.677943   -2.241792
P    1.321589    0.279388   -0.065709
C    2.355083    0.371920    1.450486
C    2.165348   -0.622329    2.420317
C    3.286730    1.384232    1.696405
C    2.922309   -0.626131    3.585957
H    1.390998   -1.377199    2.281838
C    4.037499    1.381525    2.868508
H    3.420425    2.192385    0.981132
C    3.864547    0.373223    3.810331
H    2.761886   -1.403995    4.328941
H    4.756797    2.178051    3.046069
H    4.451018    0.375418    4.726336
C    1.501818    1.883925   -0.939093
C    0.356508    2.643741   -1.201350
C    2.740821    2.333832   -1.418510
C    0.455945    3.840400   -1.907127
H   -0.613383    2.288123   -0.852553
C    2.834652    3.531354   -2.116956
H    3.645153    1.751159   -1.247333
C    1.690647    4.287674   -2.361273
H   -0.443985    4.417821   -2.107256
H    3.802807    3.870978   -2.478486
H    1.764955    5.222634   -2.912568
C   -1.954224    1.669025    1.703986
C   -2.720992    0.760566    2.660427
H   -3.759693    0.622920    2.331840
H   -2.237195   -0.222504    2.733996
H   -2.749655    1.196820    3.667690
C   -2.709836    2.985469    1.518693
H   -2.868386    3.484186    2.484099
H   -2.144035    3.662617    0.866438
H   -3.685870    2.805815    1.051369
C   -0.580869    1.960741    2.301024
H   -0.036779    1.034353    2.522410
H    0.022431    2.573330    1.618302
H   -0.679373    2.511235    3.245912
O   -1.874774    1.132517    0.396437
C   -5.161504   -1.176250   -0.269740
C   -3.766945   -1.611645    0.172378
C   -2.751205   -1.031775   -0.775133
C   -3.078711    0.182428   -1.583724
C   -5.180922    0.325278   -0.421183
H   -2.280599   -1.759963   -1.442373
H   -3.598794   -1.251522    1.194781
H   -3.668037   -2.702963    0.205572
H   -5.431293   -1.642409   -1.227871
H   -5.916066   -1.477708    0.466467
H   -4.924118    0.816306    0.529193
H   -6.161724    0.693516   -0.737445
O   -2.318973    0.585573   -2.439753
O   -4.268075    0.779887   -1.427921
76
10T Gsolv=-3485.910246 Esolv=-3486.470029
O   -0.474564    0.791586   -2.539335
C   -1.133146    1.895053   -2.619740
C   -1.969231    2.120056   -3.845961
H   -3.028657    2.046543   -3.571078
H   -1.808660    3.133801   -4.224608
H   -1.753126    1.388927   -4.628251
O   -1.103931    2.736708   -1.699901
Cu    0.333306    1.043536   -0.784055
C   -3.750917   -2.821910   -2.199528
C   -2.309706   -3.344247   -2.075640
C   -1.360984   -2.288680   -1.496693
C   -2.095916   -1.464611   -0.438636
C   -3.223102   -0.631523   -1.084426
C   -3.763096   -1.306447   -2.351083
H   -0.452172   -2.762073   -1.100928
H   -2.292390   -4.242423   -1.442266
H   -1.934041   -3.657196   -3.058713
H   -3.142998   -1.022592   -3.214834
H   -4.328943   -3.087748   -1.300743
H   -2.550179   -2.148082    0.299336
H   -2.867104    0.377747   -1.335514
H   -4.031445   -0.497767   -0.352970
H   -4.773868   -0.936864   -2.563298
H   -4.263222   -3.305012   -3.040261
H   -1.030297   -1.596994   -2.284643
P   -0.935482   -0.395817    0.521031
C   -2.003636    0.521752    1.685373
C   -2.516026    1.765084    1.296835
C   -2.334981   -0.002532    2.938122
C   -3.357585    2.467816    2.152192
H   -2.246106    2.186653    0.326915
C   -3.174358    0.707164    3.790274
H   -1.930100   -0.964079    3.251632
C   -3.684955    1.941218    3.398371
H   -3.749291    3.435206    1.846484
H   -3.426389    0.296219    4.765295
H   -4.336556    2.496877    4.069146
C    0.075712   -1.503509    1.552924
C    1.260271   -0.984017    2.087276
C   -0.287713   -2.823811    1.837379
C    2.064556   -1.774668    2.899943
H    1.561067    0.032475    1.825579
C    0.523189   -3.609589    2.648104
H   -1.198605   -3.252185    1.422471
C    1.698914   -3.087216    3.178899
H    2.992017   -1.366916    3.297672
H    0.239322   -4.638197    2.858082
H    2.335506   -3.709660    3.803590
C    1.942618    2.846653    0.730139
C    2.064195    3.836857   -0.424916
H    2.915934    3.564766   -1.064012
H    1.151310    3.820293   -1.035916
H    2.221321    4.863807   -0.068350
C    3.231697    2.832332    1.545950
H    3.445097    3.817369    1.981016
H    3.161026    2.102143    2.363647
H    4.080956    2.550530    0.908606
C    0.764188    3.220953    1.623534
H   -0.163693    3.263959    1.038072
H    0.636018    2.477958    2.422440
H    0.914619    4.203794    2.089266
O    1.767347    1.543687    0.221281
C    4.528707   -0.125518   -1.531810
C    3.201429    0.004366   -2.271781
C    2.258721   -1.072303   -1.873049
C    2.586931   -2.105825   -0.903558
C    4.267302   -0.610532   -0.124726
H    1.324086   -1.217168   -2.412620
H    2.742724    0.980405   -2.036156
H    3.337454   -0.002305   -3.363209
H    5.187202   -0.844413   -2.038289
H    5.054919    0.836241   -1.501970
H    3.583319    0.077427    0.395841
H    5.188086   -0.711177    0.457748
O    1.949971   -3.140217   -0.793344
O    3.684143   -1.922984   -0.139287
76
11-singlet Gsolv=-3485.982797 Esolv=-3486.540659 
O   -1.169615   -0.990953   -2.867408
C   -1.019061   -2.253800   -2.926275
C   -1.569670   -2.969139   -4.132298
H   -1.130289   -3.963600   -4.240447
H   -2.654287   -3.081995   -4.008539
H   -1.406819   -2.382580   -5.041092
O   -0.474324   -2.907481   -2.002520
Cu   -0.287464   -0.812588   -1.039237
C    4.222112    2.779717   -1.970519
C    2.765192    3.263279   -1.950580
C    1.793273    2.150993   -1.535159
C    2.465466    1.228317   -0.517083
C    3.598035    0.454453   -1.220742
C    4.280261    1.296884   -2.310665
H    0.860534    2.596124   -1.167709
H    2.661057    4.114454   -1.263232
H    2.476690    3.634922   -2.942480
H    3.780029    1.134892   -3.276581
H    4.688723    2.937639   -0.986139
H    2.883196    1.834111    0.304831
H    3.192665   -0.464263   -1.674501
H    4.332871    0.128495   -0.472883
H    5.315254    0.959730   -2.443927
H    4.811966    3.369898   -2.682251
H    1.507855    1.535959   -2.404181
P    1.265446    0.034944    0.248159
C    2.330361   -1.215910    1.055154
C    2.307013   -2.526754    0.573080
C    3.187831   -0.883401    2.110246
C    3.132356   -3.495221    1.140063
H    1.638582   -2.783242   -0.251210
C    4.009381   -1.851390    2.673808
H    3.207138    0.136796    2.494602
C    3.980996   -3.157996    2.188475
H    3.108710   -4.514300    0.761021
H    4.673711   -1.588173    3.493996
H    4.624223   -3.914724    2.632322
C    0.516248    0.912691    1.677359
C   -0.002571    0.154531    2.739332
C    0.313587    2.295451    1.680447
C   -0.709520    0.766520    3.769859
H    0.171845   -0.922559    2.771537
C   -0.401080    2.904453    2.709524
H    0.691902    2.916151    0.870862
C   -0.916689    2.144361    3.753418
H   -1.092720    0.164831    4.591732
H   -0.563133    3.979406    2.678536
H   -1.474729    2.622686    4.554860
C   -2.684285   -2.242935    0.872223
C   -3.483965   -2.728170   -0.320248
H   -4.202425   -1.964903   -0.645261
H   -2.809467   -2.963310   -1.151426
H   -4.040657   -3.636650   -0.061129
C   -3.583832   -1.948969    2.061837
H   -4.077390   -2.861242    2.417842
H   -3.003785   -1.536466    2.900270
H   -4.361430   -1.221706    1.794886
C   -1.596046   -3.241113    1.228986
H   -0.949031   -3.407488    0.358832
H   -0.981951   -2.874784    2.064175
H   -2.030560   -4.202028    1.532341
O   -2.074876   -1.001722    0.455664
C   -4.025399    1.369552   -0.339428
C   -2.961195    1.195221   -1.368641
C   -1.939964    2.059077   -1.429956
C   -1.866615    3.232703   -0.547655
C   -3.457760    2.119702    0.841952
H   -1.155083    1.974807   -2.177532
H   -1.645395   -0.609416    1.232397
H   -3.008156    0.364748   -2.072742
H   -4.882311    1.906043   -0.775048
H   -4.397565    0.394215   -0.003208
H   -2.748117    1.474781    1.386632
H   -4.232324    2.439356    1.545429
O   -1.072102    4.137737   -0.695231
O   -2.775499    3.316872    0.450848
48
1-singlet Gsolv=-2908.125825 Esolv=-2908.462919 
O    3.190855   -0.554476   -1.889000
C    4.040793   -0.536883   -0.916194
C    5.479607   -0.716879   -1.327919
H    6.143941   -0.705188   -0.461224
H    5.594676   -1.662833   -1.868185
H    5.767330    0.080425   -2.021884
O    3.725733   -0.383670    0.272291
Cu    1.514885   -0.316335   -1.036951
C   -1.021215    4.393633    0.778569
C   -1.371249    3.941273   -0.647342
C   -0.820563    2.543597   -0.960155
C   -0.831267    1.684404    0.303198
C    0.172783    2.243883    1.331173
C    0.293191    3.771896    1.230952
H   -1.392022    2.079537   -1.774959
H   -2.462273    3.944981   -0.780430
H   -0.970629    4.655140   -1.379007
H    1.080911    4.038255    0.511117
H   -1.816016    4.090539    1.477310
H   -1.841076    1.701455    0.746105
H    1.165605    1.790237    1.181978
H   -0.148294    1.950306    2.339477
H    0.613360    4.181607    2.196179
H   -0.975867    5.488028    0.829758
H    0.219235    2.607989   -1.317762
P   -0.427175   -0.073362   -0.083240
C   -0.459229   -0.920259    1.536908
C    0.756141   -1.287236    2.123765
C   -1.659034   -1.171225    2.209852
C    0.765586   -1.893632    3.376817
H    1.695611   -1.094848    1.600152
C   -1.643290   -1.779747    3.458950
H   -2.609905   -0.901595    1.750411
C   -0.430540   -2.139407    4.042731
H    1.712545   -2.177757    3.829778
H   -2.578720   -1.976533    3.978011
H   -0.420335   -2.617911    5.019570
C   -1.857424   -0.753118   -0.995188
C   -1.659621   -1.954359   -1.684799
C   -3.120074   -0.153624   -1.019227
C   -2.707390   -2.553334   -2.373346
H   -0.673668   -2.420945   -1.679839
C   -4.165594   -0.749948   -1.718001
H   -3.297125    0.784995   -0.495511
C   -3.961439   -1.949460   -2.392373
H   -2.541626   -3.487827   -2.904126
H   -5.143170   -0.273483   -1.735305
H   -4.780266   -2.412700   -2.937988
76
2-singlet Gsolv=-3373.778747 Esolv=-3374.349335 
O    1.033383   -3.008526    0.547656
C    1.419740   -3.198075   -0.638053
C    2.046502   -4.518374   -1.003119
H    1.931489   -4.732562   -2.068944
H    3.121067   -4.462225   -0.786257
H    1.628540   -5.331546   -0.403586
O    1.346557   -2.298345   -1.527537
Cu    0.561714   -0.907614   -0.204120
C    3.163855   -0.235034    1.661541
C    3.901787   -1.548689    1.473923
H    3.200071   -2.330933    1.163167
H    4.700233   -1.458606    0.731812
H    4.353181   -1.849862    2.427377
C    2.015552   -0.406120    2.638467
H    2.415660   -0.679729    3.622130
H    1.449753    0.528075    2.750202
H    1.341856   -1.208142    2.308545
C    4.093689    0.880255    2.102329
H    4.887888    1.045739    1.366645
H    3.539777    1.816964    2.243803
H    4.564374    0.615134    3.056682
O    2.490712    0.152398    0.429073
O    3.492593    0.213127   -0.602102
C    3.218328    1.314955   -1.489081
C    1.912479    1.089092   -2.230903
H    1.050067    1.182318   -1.558159
H    1.789692    1.834813   -3.026772
H    1.895567    0.087904   -2.677632
C    4.399390    1.223110   -2.442083
H    4.333737    2.019365   -3.192373
H    5.346182    1.334820   -1.900488
H    4.405717    0.258129   -2.960827
C    3.219221    2.642512   -0.751508
H    4.172657    2.807347   -0.235429
H    3.072532    3.461557   -1.466363
H    2.408612    2.689308   -0.015664
C   -1.546269    3.325381    3.267070
C   -0.848117    3.745770    1.964237
C   -0.521292    2.543175    1.069058
C   -1.596125    1.466606    1.216819
C   -1.581320    0.885663    2.645335
C   -1.118563    1.922929    3.677608
H   -0.414663    2.865749    0.023726
H   -1.487188    4.450639    1.413703
H    0.079990    4.287962    2.190682
H   -0.021599    1.899376    3.771796
H   -2.638403    3.335457    3.130695
H   -2.582890    1.925095    1.038901
H   -0.928658   -0.000042    2.694584
H   -2.590547    0.530167    2.893021
H   -1.511709    1.662185    4.667560
H   -1.335453    4.049699    4.063114
H    0.449967    2.100596    1.345869
P   -1.368377    0.119122   -0.031535
C   -2.715318   -1.054818    0.380068
C   -4.063238   -0.697495    0.270332
C   -2.373739   -2.325560    0.850452
C   -5.056609   -1.596410    0.638505
H   -4.338211    0.284735   -0.114953
C   -3.372907   -3.223394    1.219129
H   -1.321358   -2.611932    0.916402
C   -4.710854   -2.859401    1.115797
H   -6.103580   -1.314321    0.549885
H   -3.101194   -4.211921    1.582539
H   -5.490260   -3.562608    1.401657
C   -1.911078    0.839738   -1.630046
C   -2.574071    2.062215   -1.766772
C   -1.620142    0.093584   -2.779037
C   -2.942622    2.526212   -3.027076
H   -2.807199    2.667268   -0.891504
C   -1.996422    0.553559   -4.034792
H   -1.084907   -0.852723   -2.681218
C   -2.656175    1.773517   -4.160790
H   -3.455234    3.481201   -3.120870
H   -1.765683   -0.037719   -4.917953
H   -2.944007    2.138587   -5.144161
76
2-triplet Gsolv=-3373.646660 Esolv=-3374.216499 
O    1.429322    0.762301    2.821349
C    2.450297    0.123265    3.318885
C    2.807198   -1.187885    2.642134
H    3.616049   -1.693149    3.177709
H    1.934031   -1.852734    2.598612
H    3.127592   -0.987238    1.609633
O    3.115250    0.542373    4.255667
Cu    0.336100    0.286595    1.395782
C    2.919136    1.974532   -0.444676
C    3.928696    2.069461    0.685973
H    3.465603    1.792923    1.639765
H    4.793391    1.423032    0.508542
H    4.288586    3.102173    0.770378
C    1.711445    2.846241   -0.146560
H    2.023490    3.896372   -0.100440
H    0.950225    2.754617   -0.932523
H    1.268051    2.585100    0.824560
C    3.533592    2.344811   -1.783483
H    4.360384    1.671691   -2.033885
H    2.782940    2.297830   -2.583916
H    3.927995    3.367569   -1.746912
O    2.346907    0.644768   -0.513777
O    3.435723   -0.289435   -0.641136
C    3.048872   -1.361333   -1.521212
C    1.846444   -2.098147   -0.954572
H    1.006214   -1.411869   -0.805948
H    1.515744   -2.893989   -1.635294
H    2.090826   -2.553852    0.012864
C    4.284530   -2.245520   -1.490724
H    4.117139   -3.137289   -2.105725
H    5.158078   -1.712424   -1.883449
H    4.505029   -2.568467   -0.466507
C    2.788890   -0.850799   -2.928101
H    3.674503   -0.339610   -3.324054
H    2.553754   -1.690500   -3.593586
H    1.945605   -0.152764   -2.950446
C   -2.081823    2.174575   -3.591696
C   -1.173217    0.943491   -3.716796
C   -0.747579    0.394079   -2.348006
C   -1.850823    0.626397   -1.316237
C   -2.043431    2.136458   -1.072480
C   -1.741886    2.960177   -2.333041
H   -0.487573   -0.669750   -2.433516
H   -1.689391    0.158415   -4.286946
H   -0.271179    1.197389   -4.291865
H   -0.673892    3.227718   -2.362340
H   -3.136498    1.863458   -3.542877
H   -2.798063    0.204751   -1.691699
H   -1.396351    2.476685   -0.248683
H   -3.075842    2.312536   -0.739678
H   -2.290277    3.908798   -2.295272
H   -1.993773    2.804918   -4.484426
H    0.166440    0.893658   -1.990722
P   -1.481525   -0.232408    0.285718
C   -2.937712    0.009929    1.367672
C   -4.270679   -0.316566    0.815552
C   -2.887096    1.072177    2.391632
C   -5.154458    0.714749    0.704949
H   -4.497427   -1.321226    0.461553
C   -3.797229    2.071508    2.281061
H   -2.106033    1.074940    3.151471
C   -4.884508    1.962275    1.344975
H   -6.114244    0.570209    0.210511
H   -3.760689    2.929344    2.950367
H   -5.605823    2.772195    1.266804
C   -1.609713   -2.028139   -0.060470
C   -2.123312   -2.568323   -1.242547
C   -1.154688   -2.892484    0.942358
C   -2.158641   -3.947850   -1.424220
H   -2.495430   -1.919031   -2.033742
C   -1.199206   -4.269718    0.763016
H   -0.754473   -2.476109    1.868291
C   -1.695188   -4.798571   -0.425341
H   -2.552180   -4.358799   -2.351182
H   -0.840017   -4.929787    1.548967
H   -1.721624   -5.875677   -0.572941
76
3-singlet Gsolv=-3373.771039 Esolv=-3374.349062 
O   -0.890766   -1.890991   -2.245511
C   -0.812444   -2.614263   -1.251368
C   -0.793906   -4.115933   -1.342474
H   -1.766378   -4.498159   -1.010773
H   -0.619044   -4.436243   -2.372143
H   -0.034234   -4.541924   -0.678224
O   -0.747453   -2.152310   -0.036807
Cu   -1.231630   -0.309995   -0.193633
C   -1.923827    2.034165   -1.530059
C   -3.298262    1.617459   -2.043881
H   -3.358805    0.532420   -2.172549
H   -4.082652    1.916521   -1.339711
H   -3.500181    2.102896   -3.008250
C   -0.868544    1.692480   -2.578180
H   -1.105095    2.168097   -3.539081
H    0.118294    2.052284   -2.259430
H   -0.823282    0.607052   -2.746396
C   -1.916846    3.542712   -1.271109
H   -2.622439    3.792504   -0.468741
H   -0.917773    3.883431   -0.972581
H   -2.217313    4.084723   -2.177498
O   -1.604090    1.472873   -0.268686
O   -3.009796   -0.823974   -0.233927
C   -3.717122   -0.721984    0.973484
C   -2.802883   -0.863919    2.192105
H   -2.087880   -0.027869    2.245726
H   -3.383589   -0.849925    3.124072
H   -2.246429   -1.808004    2.146866
C   -4.695863   -1.899438    0.954073
H   -5.329115   -1.900908    1.851841
H   -5.344037   -1.837165    0.072090
H   -4.142609   -2.845821    0.907553
C   -4.488148    0.592956    1.067086
H   -5.186062    0.682226    0.224946
H   -5.068875    0.649698    1.998292
H   -3.792392    1.439161    1.030214
C    4.088434   -1.994784   -2.466233
C    3.356751   -0.803769   -3.105279
C    2.094310   -0.412417   -2.327770
C    2.333347   -0.593549   -0.828110
C    2.547116   -2.085567   -0.485705
C    3.112285   -2.859876   -1.681676
H    1.804604    0.615991   -2.576245
H    4.036494    0.058418   -3.168205
H    3.071286   -1.044501   -4.137493
H    2.293684   -3.175378   -2.346254
H    4.869194   -1.635405   -1.777887
H    3.245561   -0.038622   -0.544812
H    1.608715   -2.547987   -0.155171
H    3.239802   -2.154080    0.364110
H    3.591616   -3.780174   -1.326639
H    4.607946   -2.581237   -3.233286
H    1.239818   -1.037697   -2.617977
P    1.020440    0.177480    0.230676
C    1.455223   -0.357002    1.930724
C    2.481373    0.302047    2.621003
C    0.821609   -1.452189    2.527055
C    2.861456   -0.127424    3.886578
H    2.983676    1.156792    2.170671
C    1.202592   -1.871650    3.797986
H    0.044092   -1.984768    1.985585
C    2.218969   -1.211268    4.479021
H    3.660517    0.389928    4.412659
H    0.700344   -2.720944    4.255395
H    2.513989   -1.540639    5.472783
C    1.358815    1.963477    0.277939
C    2.312694    2.588890   -0.529359
C    0.616393    2.733074    1.183480
C    2.522838    3.961721   -0.429622
H    2.904004    2.014366   -1.240168
C    0.839341    4.099024    1.290225
H   -0.137496    2.256152    1.806936
C    1.789563    4.716271    0.479686
H    3.268452    4.438836   -1.061252
H    0.260871    4.685624    1.999805
H    1.958662    5.787763    0.558184
76
3-triplet Gsolv=-3373.760588 Esolv=-3374.32987
O   -0.013460   -3.933128    2.050086
C    0.454360   -3.193625    1.194106
C    1.071819   -3.798915   -0.050658
H    1.536613   -3.060153   -0.710389
H    1.822121   -4.541569    0.240689
H    0.291735   -4.338195   -0.602832
O    0.411301   -1.898270    1.286007
Cu    1.078839   -0.365198    0.395009
C    2.262005    1.944102    1.537709
C    3.742244    2.305001    1.597397
H    4.350778    1.394514    1.569151
H    4.020085    2.939630    0.747119
H    3.969574    2.850606    2.522313
C    1.904421    1.048088    2.718877
H    2.124403    1.549987    3.669947
H    0.832329    0.802278    2.723817
H    2.480706    0.114790    2.690429
C    1.420985    3.222441    1.579902
H    1.658587    3.867202    0.725640
H    0.348699    2.990262    1.544722
H    1.623564    3.779685    2.503914
O    1.999841    1.314907    0.297187
O    3.051628   -0.747061    0.234731
C    3.706732   -0.804190   -1.006951
C    2.730622   -0.733269   -2.174803
H    2.172868    0.212308   -2.150208
H    3.259303   -0.785592   -3.135206
H    2.016309   -1.566818   -2.146360
C    4.447049   -2.148395   -1.010413
H    5.009304   -2.261967   -1.946095
H    5.150590   -2.196641   -0.172040
H    3.746998   -2.986561   -0.920886
C    4.724692    0.327551   -1.111378
H    5.424109    0.298046   -0.267494
H    5.301667    0.238677   -2.040887
H    4.206216    1.291747   -1.103131
C   -4.063713   -1.368854    2.845328
C   -3.220160   -0.158500    3.279293
C   -2.027295    0.074334    2.346733
C   -2.418097   -0.229731    0.898886
C   -2.769946   -1.724211    0.721689
C   -3.228577   -2.354860    2.039480
H   -1.659318    1.105424    2.455587
H   -3.849704    0.743031    3.308903
H   -2.844572   -0.303833    4.300519
H   -2.346180   -2.671618    2.613978
H   -4.907938   -1.033492    2.222245
H   -3.305451    0.369172    0.630024
H   -1.909653   -2.289082    0.342603
H   -3.559299   -1.808021   -0.038621
H   -3.797494   -3.268085    1.826221
H   -4.509917   -1.855248    3.721050
H   -1.192025   -0.588608    2.611202
P   -1.083449    0.302955   -0.265951
C   -1.586728   -0.388260   -1.883789
C   -2.587717    0.218912   -2.649333
C   -1.006224   -1.577094   -2.333461
C   -2.996650   -0.356879   -3.846326
H   -3.045136    1.147782   -2.310364
C   -1.417408   -2.151656   -3.531867
H   -0.232393   -2.059446   -1.736276
C   -2.411302   -1.540464   -4.289165
H   -3.774948    0.121275   -4.436649
H   -0.959450   -3.076890   -3.873901
H   -2.731691   -1.986169   -5.228058
C   -1.280683    2.102411   -0.500029
C   -2.224274    2.873319    0.183709
C   -0.412557    2.728642   -1.402768
C   -2.293990    4.248128   -0.029566
H   -2.910443    2.412402    0.892111
C   -0.494448    4.096444   -1.624764
H    0.337700    2.138020   -1.927568
C   -1.432043    4.859985   -0.932300
H   -3.029267    4.839336    0.511366
H    0.182472    4.570654   -2.331596
H   -1.489642    5.933266   -1.098308
124
4’-singlet Gsolv=-6281.919337 Esolv=-6282.853116 
O    1.934724   -3.263843   -0.301131
C    1.058992   -2.877758   -1.088935
C    0.178936   -3.870043   -1.812629
H   -0.866840   -3.543550   -1.777305
H    0.466245   -3.905724   -2.870302
H    0.275875   -4.870400   -1.383280
O    0.813427   -1.642865   -1.367337
Cu    2.110577   -0.487981   -0.543039
C    0.195739    2.002718   -1.473382
C   -0.891849    1.175236   -2.134012
H   -0.614016    0.113324   -2.146876
H   -1.851379    1.290961   -1.613861
H   -1.048183    1.518791   -3.164691
C    1.467852    1.995260   -2.304860
H    1.278746    2.514403   -3.252140
H    2.278354    2.522682   -1.784531
H    1.793750    0.971579   -2.543031
C   -0.247130    3.427812   -1.198978
H   -1.057501    3.446238   -0.462655
H    0.593008    4.030851   -0.829200
H   -0.616967    3.884481   -2.126467
O    0.625252    1.369544   -0.235640
O   -0.527057    1.163802    0.605253
C   -0.150520    1.430024    1.976593
C    0.934967    0.457771    2.409265
H    1.854590    0.603157    1.829636
H    1.182912    0.602856    3.468538
H    0.600533   -0.579524    2.273993
C   -1.437820    1.161046    2.740884
H   -1.265425    1.338250    3.809535
H   -2.239229    1.837729    2.412930
H   -1.765194    0.120825    2.617009
C    0.277688    2.875815    2.153070
H   -0.534038    3.554277    1.864073
H    0.522544    3.062907    3.206355
H    1.163021    3.105019    1.549728
P    4.151028    0.124094   -0.016526
C    4.640512   -0.459580    1.645952
C    5.599461    0.182914    2.435645
C    4.028931   -1.628971    2.116288
C    5.938105   -0.333416    3.681661
H    6.077557    1.094346    2.079166
C    4.379252   -2.145465    3.360085
H    3.284450   -2.136917    1.496944
C    5.328606   -1.496783    4.144034
H    6.681217    0.174226    4.292683
H    3.903678   -3.055439    3.718818
H    5.594848   -1.897468    5.119739
O   -3.993987    3.015542   -1.706627
C   -3.655567    3.716919   -0.743478
C   -3.680958    5.223644   -0.829430
H   -4.364903    5.627525   -0.074558
H   -2.686404    5.624078   -0.600790
H   -3.994453    5.559428   -1.820599
O   -3.249278    3.244185    0.387666
Cu   -3.300653    1.333545    0.185385
P   -3.931361   -0.759272    0.092269
C   -3.975628   -1.417620   -1.612101
C   -3.980328   -2.789950   -1.878018
C   -4.041539   -0.505688   -2.671379
C   -4.045616   -3.244924   -3.190699
H   -3.917793   -3.504951   -1.057337
C   -4.111890   -0.966696   -3.982192
H   -4.037828    0.567225   -2.465256
C   -4.111115   -2.333876   -4.241939
H   -4.041712   -4.313569   -3.393910
H   -4.160374   -0.253059   -4.801508
H   -4.156925   -2.692198   -5.268080
C   -2.984622   -2.006371    1.037506
C   -1.594764   -2.023088    0.863618
C   -3.574860   -2.929751    1.905755
C   -0.813090   -2.950034    1.547685
H   -1.113156   -1.310426    0.189712
C   -2.788643   -3.848782    2.595497
H   -4.653278   -2.943127    2.053078
C   -1.409747   -3.859649    2.417534
H    0.263869   -2.969119    1.381525
H   -3.259746   -4.560405    3.270173
H   -0.796863   -4.581092    2.953397
C    4.431029    1.933018   -0.029567
C    3.901799    2.713278    1.006446
C    4.985030    2.579030   -1.139836
C    3.929099    4.101162    0.934114
H    3.456034    2.231845    1.877193
C    5.015270    3.969262   -1.208800
H    5.387309    2.001864   -1.970852
C    4.484842    4.733365   -0.175355
H    3.510137    4.690068    1.747591
H    5.452548    4.454098   -2.078688
H    4.503579    5.819121   -0.232937
C    5.415711   -0.594322   -1.173468
C    6.870018   -0.307239   -0.803961
C    5.180850   -2.099992   -1.326870
H    5.184270   -0.123963   -2.146537
C    7.817552   -0.897917   -1.844928
H    7.080258   -0.762268    0.177437
H    7.044874    0.771840   -0.693495
C    6.133928   -2.691545   -2.360040
H    5.346968   -2.591240   -0.353637
H    4.134085   -2.302804   -1.592711
C    7.588044   -2.395264   -2.012556
H    8.858544   -0.694263   -1.561992
H    7.651744   -0.393072   -2.811152
H    5.968141   -3.773226   -2.441584
H    5.902399   -2.264231   -3.349512
H    8.258491   -2.802482   -2.780492
H    7.844116   -2.905486   -1.070048
C   -5.677293   -0.882396    0.705241
C   -5.774644   -0.265873    2.104672
C   -6.644117   -0.181629   -0.252462
H   -5.951948   -1.951374    0.745251
C   -7.202067   -0.332397    2.636704
H   -5.460030    0.790599    2.038023
H   -5.075915   -0.750797    2.800936
C   -8.071928   -0.238629    0.282281
H   -6.336209    0.871577   -0.371362
H   -6.592628   -0.636554   -1.250142
C   -8.170551    0.355420    1.682119
H   -7.251452    0.122606    3.634363
H   -7.494867   -1.388603    2.757991
H   -8.747652    0.282755   -0.407655
H   -8.403206   -1.289648    0.310266
H   -9.199090    0.283581    2.058639
H   -7.926498    1.428956    1.636179
124
4S Gsolv=-6281.891521 Esolv=-6282.835386 
O    0.006173   -1.988064    0.884240
C   -0.662384   -2.709021    0.129903
C   -0.528536   -4.215172    0.196298
H    0.030401   -4.564138   -0.682157
H    0.002003   -4.521341    1.103078
H   -1.512888   -4.694641    0.160395
O   -1.503838   -2.285571   -0.745470
Cu   -1.364440   -0.301521   -0.882146
C   -0.972300    2.792149   -1.500246
C   -2.106271    2.622620   -2.513092
H   -1.736790    2.219440   -3.462928
H   -2.866933    1.936471   -2.124981
H   -2.593041    3.585567   -2.718736
C    0.174805    3.536867   -2.184259
H   -0.174960    4.504918   -2.567563
H    0.997740    3.716199   -1.483105
H    0.556605    2.954760   -3.034548
C   -1.467183    3.593019   -0.300851
H   -2.254797    3.044783    0.227991
H   -0.658253    3.782454    0.413016
H   -1.882686    4.560235   -0.615909
O   -0.523898    1.504227   -1.110042
O    0.613747   -0.629466   -1.606929
C    0.796127   -0.932573   -2.980228
C   -0.360849   -0.365186   -3.798552
H   -0.376771    0.727003   -3.726525
H   -0.273344   -0.647219   -4.856561
H   -1.323485   -0.750403   -3.427388
C    0.842030   -2.450220   -3.136280
H    0.945510   -2.735326   -4.192160
H    1.689422   -2.869310   -2.579269
H   -0.083131   -2.889820   -2.743873
C    2.096733   -0.321417   -3.493676
H    2.962335   -0.747797   -2.974409
H    2.217067   -0.525959   -4.565797
H    2.094096    0.769681   -3.358925
C   -2.375602   -1.338552    4.480602
C   -1.906808    0.047275    4.000801
C   -1.992528    0.184115    2.481332
C   -3.262148   -0.492355    1.958130
C   -3.214578   -2.016380    2.207774
C   -2.270159   -2.369804    3.362929
H   -1.924886    1.240256    2.189299
H   -2.513339    0.830262    4.480747
H   -0.869237    0.241881    4.306625
H   -1.235544   -2.407081    2.991159
H   -3.425806   -1.285075    4.808961
H   -4.134633   -0.077575    2.490456
H   -2.910404   -2.552996    1.300132
H   -4.231041   -2.365016    2.439169
H   -2.508047   -3.375010    3.734308
H   -1.801545   -1.656778    5.360378
H   -1.129034   -0.298398    2.002134
P   -3.482370   -0.037294    0.170957
C   -4.750098   -1.180701   -0.498349
C   -6.013377   -1.272084    0.098228
C   -4.471693   -1.948243   -1.630868
C   -6.976582   -2.125374   -0.424404
H   -6.246370   -0.663835    0.972450
C   -5.442681   -2.795594   -2.159693
H   -3.483107   -1.900235   -2.083582
C   -6.691783   -2.886188   -1.556841
H   -7.953977   -2.193658    0.048295
H   -5.217238   -3.388569   -3.043289
H   -7.448218   -3.550667   -1.968868
C   -4.437334    1.531387    0.249859
C   -4.463285    2.348971    1.384789
C   -5.105570    1.965243   -0.902305
C   -5.123255    3.574646    1.359931
H   -3.953856    2.047686    2.297957
C   -5.759439    3.190211   -0.927689
H   -5.114444    1.335100   -1.792121
C   -5.764275    4.002877    0.203312
H   -5.129763    4.197452    2.251637
H   -6.269512    3.509932   -1.833746
H   -6.272174    4.964398    0.183425
O    0.528087    2.023276    1.974611
C    1.343164    2.728630    1.388097
C    1.806958    4.043326    1.977791
H    2.048363    4.771601    1.196645
H    1.041714    4.445390    2.647318
H    2.714660    3.869035    2.569199
O    1.905619    2.448321    0.250780
Cu    1.293949    0.879129   -0.655907
C    6.724827    2.674392   -0.782753
C    6.354333    2.516803    0.700488
C    4.959588    1.905624    0.890464
C    4.706581    0.863360   -0.201741
C    4.610655    1.568435   -1.573162
C    5.470241    2.838283   -1.628485
H    4.872495    1.472583    1.893876
H    7.105135    1.893640    1.206320
H    6.380416    3.494664    1.199951
H    4.890357    3.694908   -1.253851
H    7.272032    1.785592   -1.133739
H    5.568154    0.174081   -0.207212
H    3.563993    1.833581   -1.784760
H    4.920242    0.876135   -2.369910
H    5.720178    3.069879   -2.670928
H    7.407373    3.521561   -0.920065
H    4.183259    2.676094    0.814979
P    3.221295   -0.225439    0.095790
C    3.671153   -1.856902   -0.601151
C    4.713568   -2.041899   -1.513370
C    2.922177   -2.964684   -0.182143
C    5.008492   -3.314365   -1.996045
H    5.308193   -1.196631   -1.856065
C    3.230904   -4.233715   -0.656437
H    2.088384   -2.820526    0.507373
C    4.271148   -4.411925   -1.566240
H    5.823451   -3.445171   -2.704519
H    2.650802   -5.089441   -0.316224
H    4.507393   -5.406534   -1.937848
C    3.219021   -0.619405    1.882153
C    2.048399   -0.534956    2.634569
C    4.394161   -1.105188    2.473703
C    2.058220   -0.929432    3.971692
H    1.133816   -0.166432    2.177028
C    4.399150   -1.484191    3.808312
H    5.307149   -1.197179    1.884540
C    3.226299   -1.399083    4.557975
H    1.138432   -0.874445    4.551620
H    5.314484   -1.857242    4.262474
H    3.226761   -1.705922    5.601801
124
4T Gsolv=-6281.920903 Esolv=-6282.861468 
O   -0.010676   -1.983087    0.836889
C   -0.699050   -2.657234    0.062725
C   -0.587229   -4.161617    0.032520
H   -0.008318   -4.456087   -0.852951
H   -0.078216   -4.530624    0.927930
H   -1.574243   -4.627262   -0.059195
O   -1.555897   -2.164545   -0.771490
Cu   -1.250327   -0.248154   -0.915477
C   -1.130807    2.789529   -1.533360
C   -2.328339    2.596849   -2.463297
H   -2.003809    2.250462   -3.452131
H   -3.021224    1.850749   -2.056034
H   -2.885099    3.533866   -2.598381
C   -0.089751    3.647956   -2.248617
H   -0.502400    4.638457   -2.484249
H    0.796853    3.779955   -1.617007
H    0.218064    3.176906   -3.191962
C   -1.559681    3.480309   -0.242859
H   -2.122658    2.790960    0.393095
H   -0.689349    3.819936    0.329395
H   -2.194811    4.353516   -0.447463
O   -0.560509    1.520622   -1.275077
O    0.602523   -0.677450   -1.641162
C    0.742713   -0.857455   -3.044286
C   -0.455292   -0.308283   -3.815026
H   -0.529306    0.775582   -3.688823
H   -0.366314   -0.535259   -4.885887
H   -1.391708   -0.766066   -3.458843
C    0.852303   -2.359321   -3.295336
H    0.939412   -2.577516   -4.368525
H    1.730199   -2.775457   -2.784525
H   -0.044670   -2.861520   -2.910175
C    2.004192   -0.153440   -3.534403
H    2.893275   -0.558238   -3.035334
H    2.136968   -0.289713   -4.616194
H    1.945334    0.928385   -3.340218
C   -2.277700   -1.454588    4.515765
C   -1.808180   -0.061956    4.057141
C   -1.899147    0.102125    2.540312
C   -3.175193   -0.559402    2.011414
C   -3.143362   -2.087227    2.242783
C   -2.187336   -2.466069    3.379272
H   -1.830310    1.163482    2.267939
H   -2.410901    0.714110    4.552701
H   -0.769303    0.123055    4.364730
H   -1.157015   -2.503301    2.996387
H   -3.324569   -1.403629    4.854796
H   -4.038776   -0.143787    2.556644
H   -2.867357   -2.621849    1.325651
H   -4.159390   -2.424158    2.491872
H   -2.427368   -3.476291    3.735038
H   -1.696751   -1.790573    5.384127
H   -1.039587   -0.371600    2.047605
P   -3.416740   -0.053274    0.238364
C   -4.661396   -1.190260   -0.476917
C   -5.866274   -1.431140    0.193331
C   -4.445647   -1.774859   -1.725732
C   -6.829526   -2.258497   -0.369203
H   -6.056503   -0.957146    1.156197
C   -5.417437   -2.594427   -2.294500
H   -3.506149   -1.602248   -2.247371
C   -6.605020   -2.840835   -1.614971
H   -7.760396   -2.444784    0.161824
H   -5.240702   -3.045437   -3.268315
H   -7.361238   -3.485665   -2.057263
C   -4.420076    1.484939    0.386105
C   -4.393008    2.296121    1.525803
C   -5.201347    1.889396   -0.703431
C   -5.113331    3.486225    1.566257
H   -3.796476    2.017010    2.392257
C   -5.917027    3.079451   -0.663685
H   -5.256912    1.263222   -1.593802
C   -5.870842    3.884932    0.470755
H   -5.077545    4.103673    2.460879
H   -6.516947    3.374962   -1.521521
H   -6.428454    4.818144    0.501804
O    0.610774    1.932912    1.820115
C    1.346207    2.744467    1.253115
C    1.714597    4.052731    1.914544
H    1.903226    4.837721    1.175191
H    0.926367    4.364380    2.605483
H    2.633259    3.911402    2.498133
O    1.878025    2.559968    0.087989
Cu    1.247154    0.904155   -0.703223
C    6.701869    2.780818   -0.553380
C    6.265681    2.585926    0.907105
C    4.888868    1.918669    1.018935
C    4.721455    0.882224   -0.095034
C    4.685182    1.595446   -1.466270
C    5.484688    2.904433   -1.458596
H    4.771369    1.465888    2.011003
H    7.014181    1.983669    1.440769
H    6.229797    3.556135    1.420629
H    4.847441    3.726641   -1.100533
H    7.302079    1.920076   -0.887492
H    5.593505    0.207381   -0.056350
H    3.645168    1.811207   -1.751494
H    5.084656    0.927452   -2.243129
H    5.775802    3.165475   -2.483460
H    7.354447    3.657449   -0.645291
H    4.088366    2.661638    0.914807
P    3.222004   -0.203588    0.127704
C    3.671290   -1.795095   -0.667752
C    4.733713   -1.942384   -1.562990
C    2.899232   -2.916792   -0.337723
C    5.022697   -3.187344   -2.117597
H    5.352605   -1.089463   -1.835048
C    3.202970   -4.160066   -0.879020
H    2.055455   -2.804513    0.344622
C    4.262581   -4.298915   -1.773187
H    5.853336   -3.286230   -2.813129
H    2.604815   -5.026682   -0.603024
H    4.495327   -5.272580   -2.198782
C    3.255166   -0.713882    1.889527
C    2.105436   -0.634901    2.675748
C    4.428398   -1.256639    2.431478
C    2.134852   -1.090788    3.992871
H    1.193281   -0.217477    2.255858
C    4.454857   -1.696773    3.747380
H    5.324614   -1.344906    1.816750
C    3.303398   -1.616103    4.529569
H    1.231486   -1.037063    4.598603
H    5.370607   -2.112702    4.162070
H    3.320517   -1.969129    5.558585
62
5-doublet Gsolv=-3140.958191 Esolv=-3141.413209 
O   -2.573867   -2.528687   -0.439175
C   -1.581593   -3.311855   -0.456366
C   -1.772128   -4.783921   -0.618679
H   -0.968687   -5.336542   -0.125405
H   -2.745767   -5.093243   -0.231304
H   -1.740898   -5.026187   -1.687466
O   -0.410767   -2.823397   -0.363957
Cu   -1.222173   -0.960656   -0.278342
C    4.330551   -2.476393    0.658522
C    4.003247   -2.165447   -0.810748
C    2.604642   -1.556780   -0.974025
C    2.286172   -0.665141    0.226511
C    2.167355   -1.514591    1.509676
C    3.058106   -2.762414    1.444582
H    2.540422   -1.001967   -1.919131
H    4.756973   -1.476842   -1.219025
H    4.066514   -3.081217   -1.413266
H    2.509459   -3.582570    0.958707
H    4.843572   -1.618892    1.120605
H    3.104590    0.062999    0.361780
H    1.123780   -1.826970    1.666017
H    2.442199   -0.894257    2.373763
H    3.289285   -3.105960    2.460156
H    5.031416   -3.317350    0.723663
H    1.839764   -2.342707   -1.025701
P    0.736593    0.305798   -0.025786
C    0.632242    1.353918    1.468627
C   -0.311975    1.054589    2.453430
C    1.511555    2.422665    1.662135
C   -0.371810    1.809371    3.620010
H   -1.014133    0.237090    2.293153
C    1.450172    3.176748    2.828732
H    2.238744    2.677627    0.891491
C    0.508988    2.870265    3.807692
H   -1.114077    1.573346    4.379324
H    2.135409    4.009423    2.970672
H    0.458614    3.464431    4.717418
C    1.073622    1.472191   -1.393484
C   -0.022143    2.088113   -2.010944
C    2.368755    1.779462   -1.825814
C    0.182251    3.003559   -3.037547
H   -1.027717    1.836209   -1.667678
C    2.564775    2.693471   -2.856091
H    3.234923    1.308012   -1.363240
C    1.472434    3.306474   -3.462139
H   -0.673447    3.479495   -3.511436
H    3.575065    2.925660   -3.185727
H    1.627989    4.020428   -4.268003
C   -3.534889    0.733881   -0.056939
C   -4.257740    0.194260   -1.288760
H   -3.898202    0.717370   -2.185273
H   -4.061787   -0.877205   -1.413492
H   -5.344664    0.340367   -1.220636
C   -3.834354    2.224327    0.100573
H   -4.905673    2.406281    0.261173
H   -3.277954    2.629387    0.955650
H   -3.522957    2.773479   -0.797803
C   -3.993954   -0.004241    1.199560
H   -3.744103   -1.070915    1.134186
H   -3.500191    0.419586    2.085131
H   -5.079521    0.080867    1.345834
O   -2.141680    0.640554   -0.213933
62
5-quartet Gsolv=-3140.836353 Esolv=-3141.283213
O    1.570045    3.093771   -0.940749
C    0.404724    3.585012   -0.912443
C    0.171727    5.027241   -1.219851
H   -0.709305    5.398001   -0.690058
H    1.051235    5.624788   -0.968666
H   -0.013253    5.131886   -2.295269
O   -0.577265    2.822296   -0.643634
Cu    0.710383    1.266577   -0.472500
C   -4.849624    0.983092    1.387817
C   -4.677614    0.774009   -0.125039
C   -3.202006    0.640219   -0.525033
C   -2.429356   -0.065539    0.588892
C   -2.376922    0.829647    1.842528
C   -3.637954    1.696583    1.972367
H   -3.112801    0.110719   -1.482399
H   -5.229504   -0.123795   -0.438244
H   -5.121916    1.614744   -0.674393
H   -3.488997    2.645951    1.436769
H   -4.965965    0.012106    1.893141
H   -2.933863   -1.012593    0.846175
H   -1.495843    1.488364    1.796888
H   -2.249144    0.194990    2.731029
H   -3.802349    1.960391    3.024008
H   -5.770607    1.541979    1.593008
H   -2.745641    1.627745   -0.679390
P   -0.706722   -0.495602    0.071427
C    0.085929   -1.285214    1.472700
C    0.905071   -0.435165    2.421060
C    0.126750   -2.691321    1.651929
C    1.773658   -1.040527    3.316456
H    0.745811    0.641761    2.436294
C    0.960822   -3.259618    2.570537
H   -0.482390   -3.327809    1.009936
C    1.847903   -2.419902    3.421546
H    2.373955   -0.415050    3.976195
H    0.996264   -4.340642    2.682778
H    2.500455   -2.898318    4.145696
C   -0.853677   -1.787787   -1.210714
C    0.291570   -2.103907   -1.954364
C   -2.042217   -2.485442   -1.451394
C    0.239413   -3.097275   -2.924234
H    1.216975   -1.563691   -1.746593
C   -2.086728   -3.478566   -2.425800
H   -2.942597   -2.263707   -0.880394
C   -0.948349   -3.783922   -3.164164
H    1.132200   -3.335850   -3.498116
H   -3.015884   -4.014761   -2.605883
H   -0.986013   -4.558919   -3.926598
C    3.404410    0.241922   -0.265491
C    3.881336    0.745434   -1.626777
H    3.626345    0.012957   -2.404563
H    3.397559    1.697535   -1.876375
H    4.969285    0.897543   -1.642143
C    4.082592   -1.085744    0.065756
H    5.172835   -0.976011    0.142397
H    3.699719   -1.475179    1.018361
H    3.864329   -1.826790   -0.714489
C    3.722372    1.268305    0.818959
H    3.209288    2.216742    0.614805
H    3.392574    0.893113    1.796551
H    4.800601    1.470427    0.874355
O    2.026396   -0.037881   -0.317515
77
6-doublet Gsolv=-3486.549027 Esolv=-3487.123643 
O   -0.411144   -2.593333   -2.375289
C    0.439873   -1.983228   -3.082881
C    0.633693   -2.342703   -4.521532
H   -0.027879   -1.716300   -5.131226
H    1.662383   -2.146217   -4.834588
H    0.371852   -3.388380   -4.700794
O    1.113934   -1.034720   -2.571813
Cu    0.032686   -1.238197   -0.850275
C    3.554952    3.193027   -2.322519
C    2.036692    3.420989   -2.402387
C    1.245844    2.264118   -1.780842
C    2.006478    1.712769   -0.572620
C    3.315685    1.040957   -1.036411
C    3.873115    1.704025   -2.303562
H    0.228854    2.583896   -1.520797
H    1.777972    4.363136   -1.896754
H    1.727461    3.541428   -3.449221
H    3.432803    1.229264   -3.192541
H    3.958540    3.650454   -1.405885
H    2.258743    2.541594    0.111877
H    3.143943   -0.025663   -1.238759
H    4.051932    1.095351   -0.222572
H    4.954278    1.529855   -2.366414
H    4.061885    3.693163   -3.156875
H    1.115163    1.442872   -2.498201
P    0.978391    0.517655    0.392713
C    2.103384   -0.079527    1.704353
C    2.731561   -1.315495    1.529750
C    2.385767    0.676043    2.845727
C    3.627952   -1.791600    2.480273
H    2.510738   -1.910048    0.642691
C    3.281283    0.198442    3.796815
H    1.896170    1.637944    2.996154
C    3.901692   -1.034861    3.615523
H    4.107456   -2.757349    2.335974
H    3.493464    0.789997    4.684750
H    4.597564   -1.408536    4.363442
C   -0.243882    1.531712    1.305639
C   -1.179693    0.862412    2.107086
C   -0.271163    2.928758    1.249645
C   -2.107174    1.584766    2.850935
H   -1.173370   -0.229332    2.119616
C   -1.208570    3.645939    1.988411
H    0.439891    3.473630    0.631583
C   -2.123878    2.977116    2.794916
H   -2.818357    1.055162    3.482385
H   -1.215835    4.732521    1.937180
H   -2.847725    3.539626    3.381039
C   -5.191852    1.315042   -0.339917
C   -4.567180    0.121419    0.359262
C   -3.374822   -0.371248   -0.446413
C   -2.547615    0.683671   -1.122027
C   -4.145181    2.391290   -0.479636
H   -2.664656   -0.973001    0.143868
H   -4.234634    0.428916    1.362490
H   -5.287605   -0.692158    0.499730
H   -5.564453    1.028574   -1.334426
H   -6.040924    1.722817    0.221551
H   -3.811865    2.742186    0.509165
H   -4.506846    3.257337   -1.042470
H   -3.696960   -1.031596   -1.266842
O   -1.494104    0.414165   -1.675335
O   -2.976124    1.946203   -1.193488
C   -0.972563   -3.222977    0.980784
C   -2.166039   -3.800158    0.218266
H   -3.093452   -3.290720    0.515166
H   -2.026220   -3.665607   -0.861147
H   -2.296195   -4.872702    0.419959
C   -1.223317   -3.325015    2.485121
H   -1.366632   -4.364586    2.810611
H   -0.371512   -2.899893    3.033982
H   -2.122244   -2.753641    2.755759
C    0.287558   -4.015051    0.630659
H    0.511783   -3.928314   -0.441580
H    1.144191   -3.638299    1.205198
H    0.169542   -5.082596    0.862995
O   -0.818638   -1.855526    0.704261
77
6-quartet Gsolv=-3486.431519 Esolv=-3486.999702
O   -1.036326    3.171931    1.557817
C   -0.126534    2.936527    2.405803
C   -0.006895    3.765688    3.643729
H   -0.495753    3.234170    4.468349
H    1.043742    3.901486    3.914506
H   -0.497417    4.733668    3.517841
O    0.668548    1.967540    2.210328
Cu   -0.432392    1.477650    0.539202
C    3.799558   -1.705001    3.127248
C    2.332363   -2.140005    3.276617
C    1.397475   -1.331474    2.370157
C    2.105624   -1.025350    1.049137
C    3.279968   -0.056076    1.297098
C    3.884942   -0.247265    2.694548
H    0.446892   -1.860972    2.224603
H    2.239672   -3.211202    3.044318
H    2.007001   -2.023006    4.318874
H    3.342177    0.377221    3.419210
H    4.302250   -2.326305    2.369956
H    2.491109   -1.965401    0.617735
H    2.939515    0.984825    1.194094
H    4.044600   -0.215763    0.524450
H    4.923008    0.107162    2.700349
H    4.345686   -1.870564    4.064132
H    1.125269   -0.375170    2.836314
P    0.944514   -0.305329   -0.195971
C    2.012324    0.170257   -1.605900
C    2.257158    1.525646   -1.836867
C    2.607037   -0.788272   -2.431551
C    3.091359    1.921142   -2.877753
H    1.788776    2.273451   -1.195447
C    3.439512   -0.391453   -3.471663
H    2.409476   -1.848062   -2.265205
C    3.681372    0.962228   -3.695042
H    3.276938    2.978790   -3.051453
H    3.899306   -1.140395   -4.112836
H    4.330327    1.269640   -4.512172
C   -0.117093   -1.672283   -0.759758
C   -0.799921   -1.467510   -2.057423
C    0.187714   -3.075349   -0.390437
C   -0.585733   -2.383485   -3.038883
H   -1.371339   -0.549306   -2.201815
C    0.394635   -3.961621   -1.403119
H    0.301196   -3.368094    0.652575
C    0.105431   -3.604966   -2.757486
H   -1.003329   -2.228361   -4.032386
H    0.709068   -4.980820   -1.180242
H    0.255616   -4.335716   -3.548466
C   -4.155532   -3.029683    0.679674
C   -3.895727   -1.984111   -0.388597
C   -3.363566   -0.725807    0.276899
C   -2.356618   -0.950799    1.367707
C   -2.852243   -3.341642    1.368674
H   -2.886852   -0.018526   -0.420063
H   -3.152933   -2.371774   -1.104670
H   -4.799731   -1.753355   -0.962766
H   -4.890959   -2.658053    1.408540
H   -4.553889   -3.961116    0.260012
H   -2.159128   -3.831927    0.668311
H   -2.981184   -3.996531    2.236337
H   -4.179358   -0.165096    0.759068
O   -1.710079   -0.037128    1.852100
O   -2.176776   -2.173871    1.880344
C   -1.976665    2.506856   -1.659514
C   -3.212619    2.933990   -0.867568
H   -3.956853    2.126372   -0.857945
H   -2.942030    3.166122    0.168872
H   -3.687537    3.821599   -1.308388
C   -2.396692    2.079480   -3.065874
H   -2.886353    2.899013   -3.609141
H   -1.518087    1.756987   -3.640551
H   -3.101361    1.237693   -3.011649
C   -0.990542    3.670019   -1.764188
H   -0.663248    3.988351   -0.765432
H   -0.109232    3.362539   -2.343766
H   -1.440425    4.538589   -2.264876
O   -1.372056    1.382508   -1.074398
77
7-doublet Gsolv=-3486.557527 Esolv=-3487.130004 
O   -3.541049   -0.859598   -1.302765
C   -2.974141   -0.191937   -2.203339
C   -3.820234    0.342721   -3.336355
H   -4.040104    1.399703   -3.139695
H   -3.274704    0.298497   -4.283628
H   -4.765398   -0.200848   -3.418781
O   -1.742405    0.109973   -2.243722
Cu   -0.512546   -0.107635   -0.704371
P    1.537666    0.319412   -0.046355
C    1.855032   -0.401522    1.610621
C    0.862676   -0.137847    2.566726
C    2.929030   -1.222033    1.963550
C    0.956322   -0.667279    3.847181
H    0.005265    0.477846    2.287576
C    3.010747   -1.766656    3.243807
H    3.709206   -1.455657    1.242932
C    2.029890   -1.488046    4.187921
H    0.181731   -0.449193    4.579233
H    3.850483   -2.408609    3.501045
C   -5.617244    0.934577    0.298323
C   -4.981964    0.144172    1.434506
C   -3.523646    0.397736    1.501527
C   -2.853232    1.397276    0.706946
C   -5.009356    2.315019    0.251584
H   -2.874063   -0.210844    2.125748
H   -5.440840    0.415867    2.401965
H   -5.158632   -0.935564    1.319670
H   -5.416586    0.422193   -0.650862
H   -6.702583    1.015879    0.426069
H   -5.170929    2.854330    1.198505
H   -5.424242    2.924450   -0.556609
H   -2.448495   -1.454755   -0.212242
O   -1.628215    1.484350    0.634401
O   -3.596496    2.264882   -0.004103
C   -1.430320   -3.097537    0.226743
C   -1.248870   -3.470276   -1.237904
H   -2.137659   -3.193794   -1.819100
H   -0.387214   -2.940303   -1.665754
H   -1.081721   -4.548907   -1.354402
C   -2.641015   -3.812385    0.812149
H   -2.517214   -4.902447    0.782475
H   -2.793863   -3.510255    1.856022
H   -3.546850   -3.559031    0.244676
C   -0.179947   -3.408772    1.026956
H    0.684751   -2.868468    0.620172
H   -0.302500   -3.104660    2.074254
H    0.040953   -4.483157    1.000306
O   -1.653157   -1.689917    0.341632
C    1.837103    2.111250    0.193792
C    1.230587    2.995956   -0.702672
C    2.669147    2.616159    1.197161
C    1.463960    4.363556   -0.606327
H    0.558692    2.606957   -1.468679
C    2.893128    3.985202    1.297950
H    3.143787    1.935474    1.903388
C    2.293029    4.859093    0.395540
H    0.984031    5.044036   -1.306073
H    3.539358    4.370482    2.083803
H    2.467795    5.929728    0.477537
H    2.097805   -1.912654    5.187061
C    2.891107   -0.154673   -1.233921
C    4.307374    0.322717   -0.908331
C    2.838181   -1.645760   -1.578680
H    2.560782    0.394660   -2.136042
C    5.274503   -0.047775   -2.029926
H    4.660110   -0.126753    0.032100
H    4.308639    1.408716   -0.747984
C    3.827613   -1.989328   -2.687383
H    3.074751   -2.247804   -0.686694
H    1.815111   -1.917836   -1.876956
C    5.238475   -1.542270   -2.325040
H    6.291117    0.272331   -1.766733
H    4.997936    0.506536   -2.941320
H    3.800936   -3.067385   -2.892297
H    3.515891   -1.485694   -3.616511
H    5.940079   -1.792377   -3.131293
H    5.576195   -2.096024   -1.432984
77
7-quartet Gsolv=-3486.430407 Esolv=-3486.995116
O    2.670822    0.085330   -1.311712
C    1.912115    0.672283   -2.096983
C    2.221123    0.700150   -3.576433
H    1.511710    0.044653   -4.098711
H    2.084636    1.706172   -3.985899
H    3.236320    0.347692   -3.774423
O    0.814538    1.260283   -1.769144
Cu    0.226967    0.983529    0.089286
C    1.653807   -4.295869   -1.294289
C    1.821609   -3.837955    0.163852
C    1.162333   -2.478333    0.421772
C   -0.130656   -2.359100   -0.385907
C    0.176660   -2.357647   -1.898985
C    1.481098   -3.097083   -2.217275
H    0.983719   -2.332981    1.495120
H    1.395477   -4.592489    0.840933
H    2.889864   -3.771274    0.415185
H    2.329769   -2.407083   -2.091800
H    0.765031   -4.939219   -1.386043
H   -0.784575   -3.216334   -0.152935
H    0.244692   -1.328189   -2.276963
H   -0.663161   -2.823288   -2.432239
H    1.482147   -3.405662   -3.270545
H    2.506456   -4.913132   -1.603361
H    1.826441   -1.658139    0.111745
P   -1.079843   -0.853792    0.108999
C   -2.440947   -0.694825   -1.122659
C   -2.271509    0.018509   -2.316719
C   -3.697339   -1.227154   -0.808024
C   -3.336911    0.162833   -3.197585
H   -1.301120    0.462405   -2.546396
C   -4.759553   -1.076829   -1.693460
H   -3.836753   -1.759927    0.133302
C   -4.581007   -0.384189   -2.887823
H   -3.198571    0.709290   -4.128522
H   -5.731813   -1.498424   -1.446701
H   -5.414776   -0.263048   -3.576216
C   -1.687098   -1.059830    1.739943
C   -2.564199   -0.017038    2.264014
C   -1.750616   -2.369301    2.397241
C   -3.509765   -0.307290    3.200850
H   -2.460855    0.996784    1.872337
C   -2.734876   -2.629234    3.311169
H   -1.032042   -3.145545    2.137591
C   -3.656148   -1.630774    3.719820
H   -4.156218    0.486448    3.573584
H   -2.787072   -3.618743    3.765953
H   -4.420818   -1.853690    4.459073
C    5.029882   -0.587047    0.662321
C    5.154338    0.895107    0.337610
C    3.882288    1.590602    0.639628
C    2.830690    0.987435    1.411033
C    4.363001   -0.751368    2.004932
H   -0.121335    2.873370    1.724965
H    5.972186    1.352102    0.922965
H    5.415872    1.052624   -0.716723
H    4.421340   -1.072835   -0.111070
H    6.010661   -1.074910    0.686057
H    4.950865   -0.277029    2.805095
H    4.214105   -1.801290    2.272896
H    3.656796    2.573698    0.232102
O    1.710241    1.507342    1.527955
O    3.043287   -0.174483    2.026404
C   -1.048314    3.845605    0.258668
C    0.259345    4.408918   -0.271612
H    0.928353    4.691043    0.553748
H    0.768701    3.666539   -0.899709
H    0.076917    5.306840   -0.874686
C   -1.760158    4.838078    1.160805
H   -2.022600    5.748401    0.608485
H   -2.680984    4.399855    1.563004
H   -1.121854    5.132168    2.004821
C   -1.946390    3.378831   -0.868014
H   -1.411624    2.680951   -1.524408
H   -2.834684    2.872541   -0.468911
H   -2.275576    4.232575   -1.471755
O   -0.768493    2.656115    1.037423
62
8-doublet Gsolv=-3253.075833 Esolv=-3253.515528 
O    0.745828   -1.882709    1.805823
C    1.824175   -2.152366    1.168818
C    2.652462   -3.275347    1.750141
H    2.039263   -4.176137    1.860517
H    3.519773   -3.497888    1.123351
H    2.988843   -3.001376    2.757780
O    2.207985   -1.543343    0.153359
Cu   -0.102210   -0.413701    0.866404
C   -5.055453    1.459771    2.806354
C   -3.885519    2.455749    2.810835
C   -2.669327    1.919718    2.044123
C   -3.130163    1.050098    0.875896
C   -3.811190   -0.226280    1.405501
C   -4.541358    0.028156    2.733158
H   -2.028375    2.745587    1.707791
H   -4.209430    3.408690    2.369057
H   -3.587334    2.682006    3.843168
H   -3.855879   -0.147445    3.575327
H   -5.707677    1.646352    1.939431
H   -3.858092    1.614689    0.270124
H   -3.061461   -1.020949    1.548968
H   -4.513099   -0.598444    0.646944
H   -5.359554   -0.692381    2.851544
H   -5.683648    1.606268    3.693314
H   -2.038826    1.299853    2.701386
P   -1.704455    0.611716   -0.215120
C   -2.471712   -0.397273   -1.538991
C   -2.174715   -1.760660   -1.604038
C   -3.371109    0.152758   -2.457964
C   -2.775571   -2.565894   -2.567493
H   -1.463594   -2.187501   -0.895277
C   -3.968956   -0.651676   -3.420372
H   -3.594501    1.219159   -2.430388
C   -3.672802   -2.012084   -3.474077
H   -2.536228   -3.625927   -2.611784
H   -4.665275   -0.216672   -4.133991
H   -4.139691   -2.639599   -4.230115
C   -1.216487    2.163186   -1.049710
C    0.094091    2.230221   -1.531920
C   -2.066793    3.258694   -1.231275
C    0.541298    3.363612   -2.200552
H    0.774865    1.397574   -1.358154
C   -1.615530    4.394550   -1.895876
H   -3.085944    3.238824   -0.846528
C   -0.313066    4.446392   -2.383983
H    1.566249    3.404833   -2.562821
H   -2.282986    5.243182   -2.028732
H    0.038478    5.337423   -2.899725
C    5.207812    0.959558    0.729800
C    4.709459    0.114102    1.894431
C    3.274316    0.378292    2.150662
C    2.419494    1.077075    1.221292
C    4.182760    0.915065   -0.377640
H    4.824389   -0.957389    1.649367
H    5.300877    0.276222    2.805801
H    5.353311    2.001436    1.046290
H    6.170423    0.591957    0.356863
H    3.988059   -0.118712   -0.693629
H    4.484752    1.505464   -1.247433
H    2.784490    0.022546    3.054321
O    1.247320    1.354925    1.478000
O    2.932485    1.484317    0.047611
62
8‘-doublet Gsolv=-3253.072674 Esolv=-3253.515509 
O   -0.607602   -3.066673   -0.473313
C   -1.620053   -3.058086    0.266815
C   -2.277274   -4.341583    0.690490
H   -2.168198   -4.465599    1.773685
H   -3.351184   -4.298648    0.482251
H   -1.833864   -5.200627    0.182621
O   -2.125637   -1.966081    0.698574
Cu   -0.718208   -0.789410   -0.159703
C    4.056481    0.095083   -3.455628
C    2.949362    1.160061   -3.496244
C    1.848286    0.880912   -2.466349
C    2.464972    0.248686   -1.219159
C    2.970268   -1.166976   -1.558021
C    3.493750   -1.245825   -3.001625
H    1.271788    1.786115   -2.238775
H    3.381976    2.153974   -3.313406
H    2.500428    1.201724   -4.497373
H    2.678527   -1.537576   -3.679615
H    4.850611    0.400877   -2.757735
H    3.319244    0.860772   -0.882018
H    2.159009   -1.899778   -1.423635
H    3.760243   -1.447454   -0.848657
H    4.249167   -2.036967   -3.077675
H    4.537297    0.005345   -4.437199
H    1.121858    0.160945   -2.876384
P    1.282239    0.195531    0.197125
C    2.187398   -0.736705    1.489461
C    1.883014   -2.085679    1.698841
C    3.203137   -0.133386    2.238618
C    2.591335   -2.820334    2.645194
H    1.098268   -2.565033    1.110483
C    3.906112   -0.871655    3.183322
H    3.437957    0.920267    2.089046
C    3.599997   -2.215016    3.387395
H    2.350116   -3.868981    2.803704
H    4.693368   -0.396161    3.764118
H    4.148871   -2.789863    4.130079
C    1.167478    1.882778    0.873197
C    0.252711    2.084714    1.912237
C    1.911739    2.963068    0.397252
C    0.083164    3.346946    2.464597
H   -0.335667    1.244910    2.286515
C    1.736367    4.228142    0.949174
H    2.621203    2.832030   -0.418140
C    0.822781    4.421881    1.979096
H   -0.634925    3.493994    3.267770
H    2.313201    5.066916    0.566308
H    0.683099    5.413787    2.402727
C   -4.209498    0.378329   -0.877039
C   -3.136783   -0.279598   -1.747111
C   -1.793291    0.380789   -1.559484
C   -1.732305    1.736441   -1.001537
C   -3.576850    1.033344    0.328092
H   -3.065766   -1.352188   -1.521678
H   -3.415068   -0.222012   -2.810517
H   -4.739839    1.155276   -1.444459
H   -4.957465   -0.352213   -0.548398
H   -3.042115    0.294997    0.944252
H   -4.315725    1.535234    0.959770
H   -1.067328    0.244938   -2.365278
O   -0.903265    2.571129   -1.317741
O   -2.667656    2.063890   -0.082994
62
8-quartet Gsolv=-3252.954192 Esolv=-3253.388592
O    1.078768   -0.910219    2.094689
C    2.293770   -0.769249    1.710387
C    3.297333   -1.632094    2.442175
H    2.996191   -2.683825    2.390597
H    4.301681   -1.518436    2.026240
H    3.307737   -1.363288    3.505809
O    2.665702    0.018573    0.823234
Cu   -0.037902    0.284873    1.070119
C   -5.543563    0.986632    2.189813
C   -4.676324    2.253320    2.253302
C   -3.262730    2.015352    1.704076
C   -3.308693    0.987576    0.574763
C   -3.718075   -0.389692    1.128948
C   -4.679167   -0.260214    2.320368
H   -2.813043    2.961509    1.376093
H   -5.160192    3.061754    1.687792
H   -4.601350    2.606435    3.290552
H   -4.105803   -0.198730    3.257228
H   -6.082842    0.944946    1.231027
H   -4.048968    1.305406   -0.177397
H   -2.823549   -0.951881    1.441147
H   -4.182894   -0.975247    0.323061
H   -5.295983   -1.163513    2.400172
H   -6.315015    1.013401    2.969117
H   -2.600623    1.625839    2.493145
P   -1.661589    0.875712   -0.273226
C   -1.868237   -0.256589   -1.694585
C   -1.511067   -1.676664   -1.508700
C   -2.933183    0.029757   -2.680763
C   -2.507467   -2.583428   -1.657909
H   -0.507816   -1.956719   -1.189710
C   -3.931466   -0.892954   -2.787590
H   -2.936346    0.960152   -3.246124
C   -3.784702   -2.177605   -2.185021
H   -2.333713   -3.637646   -1.448358
H   -4.801883   -0.696910   -3.412870
H   -4.577945   -2.914188   -2.289244
C   -1.429095    2.486755   -1.109426
C   -0.111249    2.907495   -1.310990
C   -2.479803    3.291799   -1.562964
C    0.153675    4.107196   -1.962313
H    0.711538    2.300715   -0.934433
C   -2.212907    4.493507   -2.209696
H   -3.514510    2.986909   -1.409444
C   -0.896235    4.900878   -2.411762
H    1.184164    4.425811   -2.103962
H   -3.035681    5.115984   -2.554701
H   -0.691135    5.842409   -2.916696
C    4.485593    3.271766    2.137444
C    4.048134    2.211477    3.139319
C    2.586818    1.983714    3.049752
C    1.775485    2.466454    1.957888
C    3.799419    3.008132    0.818512
H    4.560717    1.257904    2.917615
H    4.336160    2.471084    4.167211
H    4.210271    4.273899    2.493324
H    5.572222    3.260213    1.997836
H    4.025244    1.998077    0.450839
H    4.075004    3.739274    0.053116
H    2.055008    1.409663    3.805230
O    0.549892    2.346180    1.938494
O    2.371141    3.117557    0.944963
124
9S Gsolv=-6393.995882 Esolv=-6394.92639
O    1.397455    1.155591   -2.173197
C    1.584815    0.491339   -3.258756
C    1.474447    1.274290   -4.543633
H    2.032271    0.782276   -5.344654
H    0.416155    1.298233   -4.833097
H    1.820041    2.305667   -4.421339
O    1.809600   -0.729320   -3.288695
Cu   -1.181639   -0.144649   -0.441168
C   -5.850369    3.324658    0.396147
C   -5.990638    2.500144   -0.892477
C   -4.874407    1.458509   -1.039349
C   -4.493973    0.898270    0.331197
C   -3.867621    1.999733    1.207931
C   -4.393917    3.392400    0.833374
H   -5.189133    0.665482   -1.729036
H   -6.968649    1.999965   -0.908030
H   -5.971480    3.163081   -1.767887
H   -3.783980    3.808666    0.014507
H   -6.435380    2.862634    1.206248
H   -5.411433    0.522588    0.818326
H   -2.774606    1.992280    1.105361
H   -4.085532    1.788614    2.264102
H   -4.272826    4.075087    1.684694
H   -6.268676    4.328967    0.256874
H   -3.979539    1.917612   -1.478072
P   -3.399393   -0.605518    0.187118
C   -3.336138   -1.273360    1.891245
C   -2.459059   -0.629655    2.777258
C   -4.034056   -2.402917    2.327009
C   -2.325916   -1.084326    4.084207
H   -1.851860    0.213014    2.441005
C   -3.882891   -2.863442    3.631413
H   -4.680390   -2.947825    1.642696
C   -3.037341   -2.200780    4.514604
H   -1.652718   -0.568274    4.764946
H   -4.427790   -3.747617    3.954801
H   -2.923391   -2.561018    5.534608
C   -4.421205   -1.710791   -0.847101
C   -3.920238   -2.069917   -2.102373
C   -5.722578   -2.093184   -0.494871
C   -4.690313   -2.836153   -2.972927
H   -2.940105   -1.706936   -2.413162
C   -6.486001   -2.862591   -1.364799
H   -6.149290   -1.781414    0.457447
C   -5.966898   -3.241656   -2.600715
H   -4.290919   -3.107458   -3.947198
H   -7.492861   -3.160287   -1.080345
H   -6.567717   -3.842079   -3.280214
C    0.025176   -2.864220   -0.292472
C   -1.129284   -3.503365    0.467193
H   -1.049897   -3.289910    1.541103
H   -2.094208   -3.127131    0.103833
H   -1.126732   -4.591703    0.325469
C    1.332247   -3.486203    0.193339
H    1.322880   -4.569663    0.018633
H    2.189615   -3.067007   -0.349765
H    1.476155   -3.306602    1.266517
C   -0.129204   -3.072715   -1.790639
H   -1.084619   -2.662302   -2.141608
H    0.669750   -2.560070   -2.341623
H   -0.110269   -4.140917   -2.044723
O    0.067299   -1.476919    0.026483
O   -1.555963    1.580620   -1.167986
C   -1.614407    1.480458   -2.462966
C   -1.562494    2.798992   -3.188403
H   -0.509829    3.102334   -3.254637
H   -1.966487    2.704477   -4.200016
H   -2.097800    3.579251   -2.636311
O   -1.689053    0.402503   -3.056348
Cu    1.390411   -0.251866   -0.754168
C    5.237511    3.847817    0.545164
C    4.309618    3.439591    1.698846
C    3.501208    2.174678    1.379076
C    4.316535    1.218669    0.516119
C    4.627891    1.856366   -0.855855
C    4.663329    3.386846   -0.786539
H    3.168251    1.693071    2.308434
H    4.898251    3.286726    2.613809
H    3.608398    4.257919    1.919388
H    3.643665    3.786898   -0.900830
H    6.228651    3.386936    0.676943
H    5.254102    0.995639    1.053073
H    3.870695    1.545786   -1.592630
H    5.592328    1.473918   -1.216508
H    5.242970    3.783088   -1.629256
H    5.404588    4.932060    0.553768
H    2.585493    2.444658    0.830010
P    3.479439   -0.418774    0.230256
C    4.765467   -1.341301   -0.694561
C    4.390887   -2.022919   -1.856168
C    6.110524   -1.356384   -0.299959
C    5.340352   -2.725593   -2.595193
H    3.359380   -1.964770   -2.204641
C    7.054686   -2.057705   -1.039739
H    6.427421   -0.816734    0.592296
C    6.668328   -2.748355   -2.186591
H    5.036753   -3.247768   -3.499584
H    8.095423   -2.062960   -0.722864
H    7.408475   -3.296060   -2.766097
C    3.378459   -1.208710    1.882773
C    2.274302   -0.867939    2.678385
C    4.273733   -2.178237    2.342749
C    2.094941   -1.467978    3.920065
H    1.529323   -0.162176    2.306160
C    4.081587   -2.784859    3.580610
H    5.116242   -2.482662    1.725194
C    2.995708   -2.427968    4.373131
H    1.234158   -1.197595    4.527150
H    4.781603   -3.544350    3.922563
H    2.844635   -2.906476    5.338512
C    0.089357    5.002849    1.741296
C    0.281400    4.676240    0.267308
C    0.339619    3.207222    0.064575
C   -0.033719    2.288909    1.057681
C   -0.976121    4.092819    2.305097
H   -0.550127    5.106891   -0.322584
H    1.187990    5.152526   -0.135630
H    1.026093    4.832780    2.291964
H   -0.196699    6.050167    1.891137
H   -1.922959    4.226823    1.755536
H   -1.170546    4.284557    3.364959
H    0.714097    2.773125   -0.859064
O    0.118570    1.046268    0.970393
O   -0.588221    2.720487    2.227256
124
9T Gsolv=-6394.034641 Esolv=-6394.960032 
O    1.572100    1.357704   -2.080537
C    1.606420    0.825920   -3.256593
C    1.488666    1.780091   -4.415561
H    1.994865    1.382338   -5.299231
H    0.419000    1.868053   -4.644525
H    1.876575    2.773324   -4.170220
O    1.690595   -0.394495   -3.453977
Cu   -1.264365   -0.083019   -0.677649
C   -5.994377    3.188841    0.628487
C   -6.051734    2.478340   -0.731498
C   -4.897834    1.481979   -0.911359
C   -4.523362    0.866267    0.437763
C   -3.921119    1.942543    1.354228
C   -4.550608    3.320870    1.092385
H   -5.174370    0.715160   -1.646560
H   -7.012563    1.956114   -0.836462
H   -6.013623    3.218630   -1.542143
H   -3.978417    3.844613    0.309592
H   -6.557369    2.615375    1.380747
H   -5.437408    0.460433    0.903520
H   -2.836682    2.006544    1.194093
H   -4.071732    1.651312    2.402943
H   -4.478887    3.942862    1.993944
H   -6.481853    4.169767    0.568563
H   -4.004082    1.983993   -1.309374
P   -3.402596   -0.601045    0.186119
C   -3.117873   -1.283655    1.865581
C   -2.136574   -0.638019    2.631621
C   -3.721390   -2.436359    2.375118
C   -1.804898   -1.111479    3.895620
H   -1.602093    0.224742    2.230310
C   -3.372392   -2.918321    3.633828
H   -4.449564   -2.983839    1.780925
C   -2.420905   -2.253975    4.400246
H   -1.048012   -0.590249    4.479311
H   -3.844992   -3.821827    4.013187
H   -2.150565   -2.631049    5.384436
C   -4.554214   -1.731186   -0.685121
C   -4.230777   -2.136739   -1.982817
C   -5.797856   -2.098910   -0.153663
C   -5.111555   -2.920032   -2.723152
H   -3.289075   -1.816099   -2.425364
C   -6.674385   -2.886978   -0.890410
H   -6.090395   -1.765633    0.841418
C   -6.329747   -3.302998   -2.174184
H   -4.843536   -3.224061   -3.732161
H   -7.633787   -3.171402   -0.463767
H   -7.018464   -3.917201   -2.750007
C   -0.034871   -2.787660   -0.814108
C   -1.102049   -3.535339   -0.025139
H   -0.891052   -3.470390    1.051177
H   -2.098292   -3.113183   -0.210409
H   -1.131157   -4.594060   -0.313770
C    1.308831   -3.466616   -0.580096
H    1.282476   -4.494988   -0.962496
H    2.114918   -2.937995   -1.106489
H    1.547401   -3.503040    0.488995
C   -0.350343   -2.777342   -2.301563
H   -1.312236   -2.282993   -2.488648
H    0.415731   -2.221052   -2.855798
H   -0.412700   -3.798768   -2.700218
O    0.021728   -1.455808   -0.305469
O   -1.492021    1.847270   -1.003061
C   -1.471064    1.989320   -2.284037
C   -1.394887    3.419142   -2.764469
H   -0.353264    3.755476   -2.676865
H   -1.698977    3.505510   -3.811114
H   -2.012704    4.074849   -2.139755
O   -1.497128    1.043842   -3.082246
Cu    1.318474   -0.146438   -0.836915
C    5.391206    3.398880    1.666696
C    4.456077    2.737889    2.691224
C    3.543045    1.683381    2.050064
C    4.280415    0.969800    0.922577
C    4.590341    1.953908   -0.225559
C    4.754698    3.391231    0.283976
H    3.184600    0.975991    2.808957
H    5.049563    2.279425    3.493862
H    3.828864    3.501646    3.172371
H    3.769752    3.882627    0.341000
H    6.344700    2.851019    1.615927
H    5.223621    0.580172    1.341920
H    3.789361    1.916441   -0.981093
H    5.508892    1.630657   -0.734246
H    5.346275    3.975048   -0.431617
H    5.645265    4.418341    1.982277
H    2.649160    2.164840    1.633398
P    3.395386   -0.516364    0.227018
C    4.707415   -1.225314   -0.842327
C    4.375194   -1.580779   -2.152937
C    6.034112   -1.374369   -0.413447
C    5.346945   -2.095181   -3.009372
H    3.358620   -1.423464   -2.518451
C    6.999370   -1.889920   -1.269473
H    6.322903   -1.085987    0.597067
C    6.654981   -2.255284   -2.569181
H    5.074101   -2.363507   -4.027418
H    8.024494   -2.003299   -0.923168
H    7.412001   -2.656601   -3.239602
C    3.203471   -1.664491    1.645939
C    2.046983   -1.525652    2.428200
C    4.082566   -2.716429    1.915329
C    1.792506   -2.416168    3.465691
H    1.325435   -0.740421    2.196757
C    3.821683   -3.606513    2.953134
H    4.964730   -2.866247    1.296662
C    2.677563   -3.458268    3.729527
H    0.881635   -2.310456    4.051962
H    4.511295   -4.425625    3.145924
H    2.468221   -4.161705    4.532621
C    0.056170    5.089818    1.711618
C    0.719887    4.760789    0.382549
C    0.820027    3.292496    0.190710
C    0.185675    2.343835    1.074044
C   -1.116768    4.158366    1.898282
H    0.128952    5.186962   -0.448168
H    1.713458    5.224632    0.292601
H    0.761773    4.943315    2.541657
H   -0.280407    6.131740    1.745123
H   -1.812125    4.228399    1.046074
H   -1.675838    4.354230    2.817965
H    1.348947    2.859479   -0.657454
O    0.424982    1.135928    1.068641
O   -0.673806    2.797819    2.007201
15
BuOH Gsolv=-233.478411 Esolv=-233.584739 
C    0.006176   -0.000037    0.018054
C   -0.674148   -1.252608   -0.516556
H   -0.199789   -2.150436   -0.103084
H   -1.736997   -1.268746   -0.236956
H   -0.619846   -1.304460   -1.611275
C    1.482164    0.000498   -0.332699
H    1.627189    0.000439   -1.419531
H    1.972521    0.888355    0.083432
H    1.973354   -0.886782    0.083680
C   -0.675135    1.251707   -0.517244
H   -1.738143    1.266953   -0.238211
H   -0.201822    2.150051   -0.103673
H   -0.620284    1.303472   -1.611940
O   -0.040122    0.000342    1.443434
H   -0.969548    0.001062    1.700752
28
BuOOBu Gsolv=-465.660323 Esolv=-465.873132 
C   -1.746047    0.026689   -0.006826
C   -1.683161    0.547969    1.418855
H   -1.396892   -0.251846    2.112790
H   -0.957221    1.363020    1.504347
H   -2.664782    0.929932    1.725548
C   -2.668953   -1.176560   -0.102892
H   -3.686420   -0.892474    0.189427
H   -2.698984   -1.564710   -1.127383
H   -2.330969   -1.979540    0.562677
C   -2.175669    1.115812   -0.976990
H   -1.513611    1.985235   -0.915596
H   -2.154764    0.738403   -2.006094
H   -3.196501    1.446636   -0.749590
O   -0.485791   -0.529526   -0.410989
O    0.485799    0.531238   -0.408798
C    1.746028   -0.026654   -0.006897
C    1.683189   -0.553536    1.416719
H    0.957209   -1.368874    1.499084
H    2.664808   -0.936768    1.721840
H    1.397041    0.243586    2.113795
C    2.669053    1.176865   -0.098376
H    3.686544    0.891492    0.192613
H    2.698891    1.568961   -1.121371
H    2.331330    1.977304    0.570375
C    2.175529   -1.111972   -0.981359
H    2.154616   -0.730445   -2.008941
H    3.196366   -1.443683   -0.755290
H    1.513458   -1.981609   -0.923336
40
CyPPh2 Gsolv=-1039.058677 Esolv=-1039.35452544 
C   -3.922502   -1.071524    0.932200
C   -3.159794   -2.248824    0.304989
C   -2.053555   -1.774451   -0.646340
C   -1.448209   -0.465388   -0.141018
C   -2.502696    0.653304   -0.235854
C   -3.928185    0.124721   -0.010458
H   -1.293447   -2.557410   -0.769223
H   -2.721390   -2.869955    1.099457
H   -3.854722   -2.899495   -0.243145
H   -4.371536   -0.181931   -0.969674
H   -3.446431   -0.773522    1.878607
H   -1.154815   -0.584706    0.915800
H   -2.447668    1.139719   -1.222975
H   -2.264103    1.432891    0.500130
H   -4.567947    0.927876    0.375388
H   -4.945022   -1.373249    1.190474
H   -2.460275   -1.593556   -1.653438
P    0.067326   -0.008773   -1.127021
C    0.515846    1.586232   -0.307387
C    0.322627    2.770925   -1.023181
C    0.994055    1.662320    1.005333
C    0.588239    4.006706   -0.438853
H   -0.039913    2.721392   -2.050166
C    1.263966    2.894702    1.589017
H    1.163523    0.746601    1.571962
C    1.058430    4.069320    0.868378
H    0.431355    4.920868   -1.007596
H    1.636115    2.940709    2.610523
H    1.270763    5.033062    1.326458
C    1.369006   -1.112220   -0.421597
C    2.655279   -0.975155   -0.959963
C    1.165126   -2.074645    0.571902
C    3.707875   -1.762522   -0.511547
H    2.830212   -0.234033   -1.741023
C    2.217278   -2.873870    1.014500
H    0.179601   -2.210394    1.015506
C    3.489986   -2.719044    0.477323
H    4.700174   -1.634820   -0.938986
H    2.038821   -3.618724    1.787480
H    4.310182   -3.343258    0.825085
13
product Gsolv=-344.390837 Esolv=-344.465370 
C   -1.747392    0.014225    0.278368
C   -1.001324    1.275897   -0.003847
C    0.321600    1.242627   -0.191949
C    1.094016    0.000696    0.001184
C   -0.976913   -1.150539   -0.298825
H    0.913774    2.132449   -0.385565
H   -1.541630    2.220798   -0.035130
H   -1.886238   -0.103752    1.363901
H   -2.751900    0.041051   -0.160621
H   -1.009601   -1.114664   -1.397873
H   -1.381441   -2.114704    0.021082
O    2.296506   -0.020143    0.119010
O    0.393133   -1.149683    0.116567
15
substrate Gsolv=-345.594055 Esolv=-345.691042 
C    1.710885   -0.055985   -0.344062
C    1.118470    1.186720    0.294897
C   -0.347820    1.275233   -0.095533
C   -1.126218   -0.017096   -0.009551
C    0.967680   -1.264786    0.167861
H   -0.903349    2.019022    0.484319
H    1.216808    1.115846    1.388055
H    1.649000    2.095057   -0.011789
H    1.624304    0.002326   -1.438905
H    2.774982   -0.172672   -0.106981
H    1.161763   -1.403915    1.241929
H    1.270660   -2.183821   -0.344401
H   -0.433895    1.587930   -1.147179
O   -2.332553   -0.041499   -0.009768
O   -0.454729   -1.184036   -0.008573
76
TS10,11-singlet Gsolv=-3485.897291 Esolv=-3486.458295 
O   -1.324602    1.714518   -0.683006
C   -1.478383    1.850318   -1.959214
C   -1.768664    3.251484   -2.418870
H   -1.026465    3.948766   -2.013508
H   -1.781203    3.313139   -3.509214
H   -2.743175    3.552120   -2.018062
O   -1.397224    0.897339   -2.749498
Cu   -1.069638   -0.176607   -0.443258
C    1.662750    4.327304    1.884087
C    1.022945    3.272866    2.801271
C    0.615946    2.008084    2.033748
C    1.610673    1.719717    0.908930
C    1.610227    2.846117   -0.143912
C    1.152050    4.178864    0.457400
H    0.549736    1.156491    2.726407
H    1.721844    3.009170    3.607233
H    0.132980    3.690897    3.289964
H    0.052669    4.223706    0.459265
H    2.757754    4.209418    1.878546
H    2.618881    1.661935    1.349815
H    0.958795    2.591710   -0.988508
H    2.626152    2.946332   -0.550612
H    1.495645    5.007184   -0.174960
H    1.469405    5.335310    2.270330
H   -0.381042    2.133350    1.588364
P    1.267931    0.042576    0.177463
C    2.476760   -0.084542   -1.198361
C    2.050221    0.330391   -2.467212
C    3.783037   -0.555044   -1.041222
C    2.925675    0.300865   -3.547466
H    1.019485    0.658224   -2.616546
C    4.652978   -0.591053   -2.126642
H    4.125803   -0.910599   -0.071622
C    4.228871   -0.156914   -3.378409
H    2.582029    0.626339   -4.526686
H    5.666595   -0.962616   -1.992279
H    4.911263   -0.186149   -4.225020
C    1.866886   -1.087589    1.499979
C    1.096099   -2.211820    1.818131
C    3.039463   -0.847535    2.229563
C    1.501223   -3.085471    2.824385
H    0.171631   -2.393057    1.268247
C    3.440538   -1.720409    3.234116
H    3.652792    0.026948    2.017749
C    2.673306   -2.843654    3.531589
H    0.892982   -3.957606    3.056582
H    4.354918   -1.520457    3.788428
H    2.988973   -3.524963    4.318645
C   -1.131585   -2.994185   -1.274465
C   -2.101470   -2.732883   -2.421684
H   -3.142389   -2.838617   -2.087316
H   -1.962570   -1.718116   -2.817807
H   -1.943179   -3.443801   -3.242883
C   -1.368000   -4.376813   -0.677119
H   -1.222955   -5.160647   -1.431220
H   -0.673255   -4.566054    0.151475
H   -2.392616   -4.463439   -0.291986
C    0.300807   -2.886480   -1.778602
H    0.486313   -1.905325   -2.233605
H    1.021133   -3.037929   -0.964513
H    0.491216   -3.647059   -2.546824
O   -1.353592   -2.049048   -0.229472
C   -3.795625   -1.199628    1.996480
C   -3.727504   -1.381868    0.491114
C   -3.454370   -0.174185   -0.227190
C   -3.615481    1.129243    0.455707
C   -2.883840   -0.054412    2.377899
H   -3.595565   -0.128602   -1.305982
H   -2.697708   -1.986949    0.216519
H   -4.485236   -2.030093    0.032744
H   -4.817678   -0.969423    2.330972
H   -3.479899   -2.108149    2.523646
H   -1.843455   -0.259390    2.066430
H   -2.877717    0.142305    3.453296
O   -4.094278    2.093985   -0.094901
O   -3.329747    1.166211    1.769732
76
TS10,11-triplet Gsolv=-3485.861049 Esolv=-3486.418496
O   -1.475657    0.588872   -1.103959
C   -1.566398    0.322745   -2.364292
C   -2.608855    1.115818   -3.106232
H   -2.190602    1.493117   -4.045025
H   -3.433043    0.438804   -3.365867
H   -2.998031    1.936834   -2.495831
O   -0.874893   -0.537726   -2.926828
Cu   -0.463765   -0.774876   -0.169468
C    0.807894    4.561479   -0.768285
C    0.527412    4.089620    0.666812
C    0.517973    2.561578    0.782887
C    1.558437    1.925549   -0.142063
C    1.277307    2.257362   -1.628641
C    0.390828    3.496304   -1.772549
H    0.683191    2.263823    1.828318
H    1.271802    4.516985    1.353269
H   -0.452776    4.455901    0.999660
H   -0.661426    3.224074   -1.599404
H    1.883557    4.763253   -0.897529
H    2.562832    2.297432    0.122143
H    0.803062    1.411495   -2.143539
H    2.237594    2.422142   -2.136873
H    0.454953    3.871706   -2.801439
H    0.293803    5.509800   -0.963587
H   -0.476095    2.185144    0.507406
P    1.581949    0.097062    0.108706
C    2.832425   -0.571607   -1.039207
C    2.410632   -1.055061   -2.283763
C    4.192268   -0.581374   -0.713318
C    3.349051   -1.535216   -3.192124
H    1.350287   -1.039729   -2.545704
C    5.122336   -1.066301   -1.625257
H    4.525713   -0.218363    0.258166
C    4.701050   -1.543236   -2.863887
H    3.018603   -1.907123   -4.159140
H    6.178813   -1.074437   -1.366937
H    5.430516   -1.924731   -3.574846
C    2.219571   -0.215831    1.789543
C    1.824784   -1.401285    2.418720
C    3.075925    0.662160    2.462636
C    2.286493   -1.711878    3.692703
H    1.146827   -2.083564    1.903215
C    3.532042    0.351855    3.739585
H    3.388679    1.594861    1.995271
C    3.139486   -0.833719    4.354071
H    1.973353   -2.636262    4.171917
H    4.194946    1.041359    4.257049
H    3.495483   -1.071066    5.353791
C   -2.218875   -3.196945   -0.243110
C   -2.999587   -2.811963   -1.490439
H   -3.883731   -2.214620   -1.231704
H   -2.371352   -2.231253   -2.177407
H   -3.341618   -3.711896   -2.016340
C   -3.055511   -4.040293    0.704023
H   -3.353156   -4.980570    0.224446
H   -2.487635   -4.279531    1.610903
H   -3.968946   -3.509727    1.000550
C   -0.928725   -3.904912   -0.610197
H   -0.315210   -3.278152   -1.273556
H   -0.346196   -4.146562    0.287854
H   -1.141286   -4.840176   -1.142500
O   -1.835579   -1.998282    0.477344
C   -3.413464   -0.107860    2.506656
C   -3.938310   -0.433326    1.140690
C   -3.995156    0.711601    0.242614
C   -3.353421    1.956476    0.516219
C   -2.256659    0.861089    2.374462
H   -4.553736    0.666427   -0.689443
H   -2.712456   -1.409986    0.670433
H   -4.786487   -1.124161    1.095114
H   -4.193956    0.365306    3.131368
H   -3.081373   -1.006396    3.048546
H   -1.410182    0.363772    1.857429
H   -1.883353    1.186827    3.352524
O   -3.421642    2.965622   -0.174958
O   -2.606869    2.046234    1.677366
76
TS23-singlet Gsolv=-3373.729201 Esolv=-3374.303084 
O   -0.759958   -2.222359   -1.600390
C   -0.549408   -3.020235   -0.651835
C   -0.380785   -4.493999   -0.935508
H    0.585349   -4.837503   -0.547031
H   -1.155364   -5.060251   -0.405838
H   -0.441635   -4.708652   -2.005391
O   -0.464236   -2.644536    0.557646
Cu   -0.958320   -0.555485   -0.075137
C   -2.782680    1.405248   -1.438373
C   -4.284946    1.213127   -1.588243
H   -4.546429    0.151594   -1.557337
H   -4.827640    1.735567   -0.792030
H   -4.616683    1.621977   -2.550669
C   -2.029773    0.710518   -2.560787
H   -2.367605    1.081871   -3.536674
H   -0.951881    0.905457   -2.480784
H   -2.187399   -0.373788   -2.531861
C   -2.454206    2.907170   -1.440913
H   -2.920856    3.410172   -0.585809
H   -1.372057    3.071392   -1.402156
H   -2.848303    3.350356   -2.364838
O   -2.305617    1.026208   -0.160159
O   -2.927589   -0.760926    0.105994
C   -3.442839   -0.803680    1.422371
C   -3.921308   -2.263372    1.488616
H   -3.076129   -2.943593    1.337030
H   -4.362490   -2.447111    2.477332
H   -4.681765   -2.458471    0.724547
C   -4.613464    0.148393    1.609071
H   -5.062726    0.004269    2.599590
H   -4.280984    1.188874    1.531334
H   -5.388158   -0.031703    0.854906
C   -2.377136   -0.571107    2.484834
H   -1.981092    0.450146    2.426909
H   -2.810394   -0.702668    3.484475
H   -1.555301   -1.288581    2.371718
C    3.838492   -1.660283   -2.999051
C    2.920645   -0.535889   -3.506608
C    1.821343   -0.191881   -2.495939
C    2.369442   -0.279249   -1.070440
C    2.754587   -1.739771   -0.735269
C    3.103635   -2.538665   -1.995577
H    1.411440    0.804288   -2.713101
H    3.518942    0.361088   -3.724450
H    2.451212   -0.828852   -4.454973
H    2.182532   -2.925497   -2.457062
H    4.724113   -1.231175   -2.504993
H    3.267081    0.357686   -0.982079
H    1.938064   -2.243439   -0.196635
H    3.611990   -1.728123   -0.048122
H    3.703378   -3.415478   -1.721644
H    4.218603   -2.253020   -3.839888
H    0.978785   -0.894019   -2.575953
P    1.134948    0.341369    0.160794
C    1.962665    0.058834    1.772562
C    2.955558    0.925808    2.241530
C    1.626549   -1.073934    2.521917
C    3.600752    0.666306    3.444836
H    3.220880    1.812129    1.665596
C    2.278823   -1.330405    3.724934
H    0.869208   -1.760561    2.142029
C    3.261645   -0.461589    4.188160
H    4.370543    1.346100    3.803809
H    2.015271   -2.213899    4.302375
H    3.766920   -0.662786    5.130450
C    1.139504    2.165103    0.023491
C    1.904743    2.888226   -0.895899
C    0.285443    2.862084    0.888897
C    1.816269    4.277437   -0.947520
H    2.583557    2.374579   -1.574931
C    0.208526    4.248306    0.845728
H   -0.321371    2.307860    1.605138
C    0.970705    4.958962   -0.078410
H    2.417770    4.827956   -1.667558
H   -0.455786    4.774597    1.527579
H    0.905974    6.043856   -0.120124
124
TS4'4T Gsolv=-6281.886465 Esolv=-6282.817768 
O    0.944832   -1.855905   -1.971061
C    0.832372   -2.510627   -0.912612
C    0.216078   -3.887274   -0.936748
H    0.702408   -4.550899   -0.214886
H   -0.839723   -3.806694   -0.643079
H    0.260173   -4.317620   -1.940743
O    1.190840   -2.053511    0.227347
Cu    1.765982   -0.189894   -0.290227
C    0.512820    2.045439   -1.702685
C   -0.396669    1.146573   -2.527516
H    0.020974    0.134641   -2.592864
H   -1.406123    1.087563   -2.101769
H   -0.507863    1.553521   -3.540758
C    1.873432    2.166861   -2.405608
H    1.733892    2.671364   -3.370665
H    2.573997    2.756159   -1.800996
H    2.304369    1.173483   -2.595770
C   -0.080264    3.435913   -1.526348
H   -0.997302    3.402482   -0.928170
H    0.637085    4.103117   -1.030579
H   -0.327262    3.863167   -2.506384
O    0.817184    1.475390   -0.437576
O   -0.837407    1.238159    0.622687
C   -0.514779    1.741702    1.912510
C    0.634860    0.940206    2.512876
H    1.531026    1.013952    1.885138
H    0.886363    1.316754    3.513151
H    0.374649   -0.122086    2.606432
C   -1.768185    1.548647    2.779546
H   -1.549925    1.888339    3.800941
H   -2.604005    2.143651    2.390726
H   -2.057225    0.492391    2.826049
C   -0.182603    3.227512    1.859671
H   -1.020108    3.784423    1.423984
H    0.001011    3.609886    2.872252
H    0.712048    3.399609    1.252029
P    3.978295    0.142478    0.062906
C    4.467729   -0.476793    1.716016
C    5.513087    0.085922    2.457277
C    3.755445   -1.560515    2.244959
C    5.843604   -0.430950    3.704870
H    6.065760    0.937038    2.062177
C    4.097671   -2.078686    3.490768
H    2.923922   -1.987034    1.680986
C    5.138282   -1.514693    4.221495
H    6.654180    0.015507    4.276705
H    3.539644   -2.920209    3.896015
H    5.397593   -1.915232    5.199170
O   -3.663073    2.133077   -1.713554
C   -3.866967    3.179727   -1.027173
C   -4.738301    4.254110   -1.616084
H   -4.696814    5.176328   -1.032173
H   -4.448355    4.449715   -2.653094
H   -5.773433    3.890391   -1.635125
O   -3.391044    3.308353    0.135124
Cu   -2.618690    1.258995   -0.112027
P   -3.662286   -0.743300    0.070458
C   -3.731129   -1.479700   -1.601880
C   -4.905292   -1.812389   -2.277956
C   -2.495523   -1.708540   -2.219361
C   -4.840922   -2.357552   -3.558490
H   -5.877663   -1.647053   -1.816423
C   -2.433489   -2.260687   -3.491103
H   -1.563840   -1.452612   -1.709405
C   -3.609952   -2.580020   -4.166198
H   -5.761444   -2.608141   -4.081722
H   -1.459880   -2.431028   -3.946989
H   -3.567592   -3.002480   -5.167770
C   -2.942794   -2.114800    1.045152
C   -1.636725   -1.991396    1.518886
C   -3.652841   -3.299952    1.277707
C   -1.056180   -3.025165    2.252389
H   -1.063056   -1.094032    1.286636
C   -3.072770   -4.326677    2.010671
H   -4.660934   -3.421442    0.881079
C   -1.776522   -4.184903    2.507648
H   -0.029691   -2.922122    2.598026
H   -3.630140   -5.243014    2.191974
H   -1.326968   -4.992672    3.081060
C    4.497731    1.897422    0.049223
C    3.897823    2.759179    0.977889
C    5.332929    2.443282   -0.929833
C    4.120229    4.128434    0.923557
H    3.235552    2.354798    1.743980
C    5.556909    3.817446   -0.981936
H    5.808372    1.803660   -1.671048
C    4.948467    4.662574   -0.061838
H    3.636397    4.781803    1.646658
H    6.208494    4.226212   -1.751291
H    5.115914    5.736059   -0.111238
C    5.073234   -0.728876   -1.160417
C    6.542952   -0.834286   -0.754206
C    4.494716   -2.107772   -1.491065
H    4.989059   -0.112799   -2.074325
C    7.359562   -1.515482   -1.848784
H    6.610289   -1.428797    0.171049
H    6.961888    0.154279   -0.519521
C    5.323910   -2.797038   -2.570036
H    4.491271   -2.727287   -0.577661
H    3.448839   -2.011412   -1.814843
C    6.793332   -2.891294   -2.178713
H    8.410110   -1.592138   -1.539284
H    7.344983   -0.887962   -2.755554
H    4.912261   -3.793283   -2.776371
H    5.234581   -2.223619   -3.507169
H    7.375198   -3.364674   -2.980183
H    6.891143   -3.541061   -1.293948
C   -5.406976   -0.588813    0.678396
C   -5.428403   -0.416046    2.200878
C   -6.111632    0.600936    0.017260
H   -5.944672   -1.519137    0.420865
C   -6.857648   -0.273110    2.714942
H   -4.856070    0.491361    2.460139
H   -4.927298   -1.257058    2.697333
C   -7.545956    0.729499    0.518683
H   -5.554010    1.515747    0.277217
H   -6.082708    0.526240   -1.077523
C   -7.582600    0.881813    2.034726
H   -6.848143   -0.136627    3.804141
H   -7.404103   -1.210926    2.522287
H   -8.035501    1.583786    0.032869
H   -8.117812   -0.166956    0.226302
H   -8.617756    0.951272    2.393404
H   -7.090556    1.828349    2.311281
77
TS67-doublet Gsolv=-3486.520317 Esolv=-3487.092951 
O   -0.019539    3.314458   -1.300318
C   -1.007854    2.944868   -1.990877
C   -1.673804    3.870683   -2.954755
H   -1.288214    3.665085   -3.959917
H   -2.752996    3.695581   -2.972845
H   -1.458018    4.912685   -2.707347
O   -1.426004    1.745589   -1.881887
Cu    0.102302    1.309055   -0.655231
C   -3.809387   -2.469585   -2.655405
C   -2.311124   -2.715148   -2.897916
C   -1.430420   -1.748789   -2.097445
C   -2.084911   -1.456078   -0.745377
C   -3.399028   -0.671354   -0.941532
C   -4.060937   -1.014801   -2.282159
H   -0.411156   -2.141702   -1.990616
H   -2.059787   -3.753497   -2.635124
H   -2.078098   -2.605864   -3.965461
H   -3.654821   -0.363678   -3.070188
H   -4.170168   -3.109643   -1.835009
H   -2.318184   -2.408266   -0.238011
H   -3.209715    0.409180   -0.903850
H   -4.078403   -0.906169   -0.110500
H   -5.135418   -0.799603   -2.229056
H   -4.392746   -2.755849   -3.539026
H   -1.309782   -0.794708   -2.627614
P   -0.926094   -0.549126    0.371335
C   -1.957677   -0.071406    1.805506
C   -2.397537    1.250654    1.914085
C   -2.357088   -1.007977    2.764274
C   -3.221362    1.633726    2.968187
H   -2.091985    1.983969    1.166271
C   -3.180449   -0.623634    3.816174
H   -2.015952   -2.040465    2.690440
C   -3.611341    0.696945    3.919516
H   -3.554807    2.665921    3.046686
H   -3.486242   -1.356549    4.559435
H   -4.251464    0.995891    4.746546
C    0.200997   -1.810397    1.068579
C    1.131009   -1.388550    2.027296
C    0.165159   -3.160329    0.707614
C    1.999265   -2.297585    2.618894
H    1.173428   -0.335241    2.296066
C    1.032758   -4.070756    1.306303
H   -0.538816   -3.516020   -0.042376
C    1.948326   -3.643509    2.262506
H    2.716154   -1.951510    3.360959
H    0.991073   -5.119448    1.020330
H    2.624455   -4.357779    2.727067
C    4.485375   -1.866621   -1.388616
C    4.546543   -0.524505   -0.675990
C    3.350179    0.320374   -1.066060
C    2.245118   -0.252960   -1.732893
C    3.097014   -2.434451   -1.213755
H    2.435221    0.861844    0.036132
H    4.575200   -0.711932    0.412814
H    5.482302   -0.003413   -0.916654
H    4.691034   -1.739951   -2.461326
H    5.218793   -2.579753   -0.990933
H    2.872924   -2.551740   -0.140983
H    2.980524   -3.415536   -1.688729
H    3.548092    1.329882   -1.432667
O    1.282418    0.403324   -2.203535
O    2.094216   -1.603910   -1.801441
C    2.035611    2.476398    1.373256
C    2.761061    3.459144    0.463851
H    3.710174    3.041121    0.107240
H    2.139618    3.709782   -0.402902
H    2.989116    4.384626    1.008042
C    2.975304    1.966410    2.458933
H    3.418263    2.803802    3.012996
H    2.445307    1.328631    3.178033
H    3.793850    1.382268    2.017130
C    0.807208    3.119524    1.991699
H    0.152982    3.530873    1.212614
H    0.242399    2.383629    2.580395
H    1.097811    3.940414    2.659627
O    1.595740    1.328751    0.626007
77
TS67-quartet Gsolv=-3486.402550 Esolv=-3486.968629
O    1.041730    3.464878   -0.142226
C    0.046873    3.638438   -0.900126
C   -0.274542    4.980777   -1.467961
H    0.072500    5.015180   -2.506838
H   -1.356262    5.141894   -1.477562
H    0.224867    5.773334   -0.906361
O   -0.679790    2.636659   -1.200872
Cu    0.568800    1.422830   -0.194651
C   -4.109438   -0.153081   -3.239015
C   -2.699366   -0.614980   -3.643349
C   -1.652123   -0.270796   -2.578351
C   -2.276639   -0.408336   -1.188562
C   -3.359375    0.668216   -0.979048
C   -4.035309    1.046986   -2.303929
H   -0.752674   -0.889336   -2.693561
H   -2.704429   -1.700273   -3.822642
H   -2.406352   -0.149510   -4.593816
H   -3.463735    1.849917   -2.792090
H   -4.640576   -0.968098   -2.723199
H   -2.738228   -1.407092   -1.097082
H   -2.918899    1.570045   -0.531634
H   -4.104102    0.290675   -0.264741
H   -5.033757    1.456524   -2.106578
H   -4.706924    0.079107   -4.129109
H   -1.299202    0.762984   -2.691191
P   -0.989092   -0.328929    0.135671
C   -1.941087   -0.281708    1.702262
C   -2.092820    0.939217    2.365676
C   -2.550574   -1.427623    2.221803
C   -2.848315    1.015472    3.531592
H   -1.618488    1.835203    1.962539
C   -3.300665   -1.349959    3.389466
H   -2.431171   -2.384949    1.713001
C   -3.449224   -0.129790    4.044651
H   -2.963555    1.969044    4.041856
H   -3.770286   -2.245211    3.791096
H   -4.033980   -0.072698    4.960060
C   -0.130206   -1.931197    0.048282
C    0.719309   -2.318327    1.195180
C   -0.692778   -3.050185   -0.747752
C    0.427152   -3.485527    1.821929
H    1.495631   -1.637627    1.542005
C   -0.983990   -4.203437   -0.082767
H   -0.874142   -2.938873   -1.816042
C   -0.530978   -4.395544    1.256421
H    0.970891   -3.780146    2.718122
H   -1.475905   -5.027454   -0.598614
H   -0.759375   -5.323940    1.774550
C    4.010955   -2.495719   -1.946103
C    4.375278   -1.483897   -0.870113
C    3.447220   -0.286866   -0.947515
C    2.276699   -0.326938   -1.740128
C    2.515950   -2.706603   -1.924644
H    2.645422    0.130039    0.271989
H    4.316697   -1.983979    0.112732
H    5.420448   -1.167625   -0.982560
H    4.302598   -2.120812   -2.937857
H    4.514104   -3.459070   -1.794083
H    2.197138   -3.069977   -0.931459
H    2.183952   -3.440023   -2.668197
H    3.913035    0.700094   -0.995914
O    1.541301    0.664760   -1.965858
O    1.799342   -1.506877   -2.224918
C    2.542109    1.274538    2.088869
C    3.576896    2.266118    1.575923
H    4.413521    1.748472    1.090704
H    3.124677    2.955346    0.854532
H    3.986287    2.852963    2.408145
C    3.207933    0.202338    2.940859
H    3.769318    0.657403    3.766802
H    2.460110   -0.476702    3.370111
H    3.912378   -0.388397    2.339745
C    1.458223    1.979542    2.884054
H    0.995640    2.777027    2.288495
H    0.683781    1.261931    3.187620
H    1.879295    2.433276    3.790318
O    1.903406    0.602633    0.988983
38
0N-singlet Gsolv=-4233.956572 Esolv=-4234.177193 
O   -1.148933   -1.926406    0.712730
C   -0.043757   -2.506211    0.537682
C   -0.013034   -4.003861    0.691097
H    0.676847   -4.451468   -0.029469
H    0.357516   -4.246706    1.693947
H   -1.009602   -4.437075    0.580767
O    1.054499   -1.943304    0.269682
Cu   -1.338622    0.014628    0.497484
O    1.099013    1.937312    0.310971
C   -0.001481    2.518603    0.524914
C    0.047411    4.015702    0.678532
H    0.405181    4.254209    1.686991
H    0.756627    4.452124   -0.030193
H   -0.940325    4.463530    0.549537
O   -1.123634    1.957938    0.643794
Cu    1.283675   -0.005231    0.220773
C    4.064765    1.133019   -0.405268
C    5.410103    1.179188   -0.745491
C    6.083248   -0.018366   -0.958268
C    5.388946   -1.214921   -0.821080
C    4.044643   -1.166566   -0.476922
N    3.392831   -0.016230   -0.273800
H    7.137153   -0.019227   -1.226815
H    3.483231    2.037084   -0.228207
H    5.915256    2.136304   -0.841188
H    5.877671   -2.172678   -0.976839
H    3.448672   -2.070266   -0.354214
C   -4.023202   -1.144656   -0.425848
C   -5.330549   -1.198965   -0.889991
C   -5.989571   -0.005388   -1.161407
C   -5.319511    1.195516   -0.957549
C   -4.012447    1.155405   -0.491215
N   -3.374374    0.008883   -0.229745
H   -7.014193   -0.010900   -1.525840
H   -3.456063   -2.045726   -0.194998
H   -5.818335   -2.159002   -1.034101
H   -5.798604    2.150281   -1.155739
H   -3.437694    2.063124   -0.310813
47
10SN Gsolv=-2694.761362 Esolv=-2695.089583 
O    0.616843    2.190510    0.467017
C    0.865258    2.726277   -0.686746
C    1.372942    4.142646   -0.614631
H    2.335580    4.159629   -0.091534
H    1.494872    4.559391   -1.616505
H    0.684597    4.763449   -0.032419
O    0.722771    2.129426   -1.758092
Cu    0.059254    0.406502    0.146605
C   -0.377649   -2.080799   -1.150923
C   -0.044831   -1.259851   -2.394335
H   -0.856586   -0.572891   -2.661795
H    0.862145   -0.660182   -2.249353
H    0.128335   -1.922080   -3.253074
C   -1.645289   -2.898440   -1.404700
H   -1.499962   -3.627433   -2.212926
H   -1.928537   -3.442866   -0.495115
H   -2.480885   -2.244121   -1.685846
C    0.774938   -3.047457   -0.864289
H    1.734791   -2.523281   -0.782973
H    0.591584   -3.583161    0.075741
H    0.871813   -3.790793   -1.667033
O   -0.642424   -1.283560   -0.012641
C   -4.122137    0.709249   -0.342802
C   -2.687928    0.860555   -0.844008
C   -1.798229    0.988570    0.360619
C   -2.128717    0.189885    1.586067
C   -4.193194   -0.517147    0.533338
H   -1.624205    2.023588    0.670666
H   -2.432029   -0.039093   -1.414849
H   -2.563393    1.723690   -1.506670
H   -4.434561    1.595382    0.227984
H   -4.823078    0.593733   -1.178430
H   -3.944486   -1.419494   -0.043842
H   -5.188283   -0.656661    0.967497
O   -1.387486    0.168448    2.546862
O   -3.300077   -0.454740    1.655596
C    2.204553   -1.018693    1.402733
C    3.478309   -1.470910    1.714204
C    4.537536   -1.092088    0.898124
C    4.292245   -0.261851   -0.190257
C    2.993392    0.163953   -0.423651
N    1.973408   -0.221978    0.352429
H    5.546248   -1.438491    1.109143
H    1.330954   -1.307079    1.985179
H    3.628092   -2.111983    2.577493
H    5.092722    0.057968   -0.850569
H    2.737834    0.823996   -1.251729
47
10TN Gsolv=-2694.765631 Esolv=-2695.088296 
O   -0.458720    2.705847    0.363215
C   -1.676955    2.589582    0.708865
C   -2.389081    3.742727    1.333476
H   -2.410275    4.579362    0.627246
H   -3.409563    3.475329    1.614121
H   -1.835477    4.081291    2.215151
O   -2.260630    1.484993    0.508135
Cu   -0.506786    0.784020   -0.293173
C   -1.807784   -1.272526   -1.781683
C   -3.240366   -0.988932   -1.332561
H   -3.461446   -1.540047   -0.408609
H   -3.384568    0.077856   -1.126775
H   -3.968889   -1.296525   -2.095389
C   -1.658452   -2.766396   -2.067171
H   -2.346515   -3.103984   -2.853495
H   -0.631888   -2.996976   -2.383527
H   -1.870318   -3.341218   -1.154784
C   -1.497871   -0.470634   -3.045649
H   -1.591331    0.608417   -2.846919
H   -0.471864   -0.665460   -3.385266
H   -2.182838   -0.715385   -3.868825
O   -0.882611   -0.974645   -0.771568
C   -0.470554   -2.858065    2.360413
C   -1.143845   -1.491505    2.359590
C   -0.123370   -0.417027    2.321520
C    1.283957   -0.655420    2.043557
C    0.637889   -2.861065    1.335087
H   -0.366829    0.603452    2.611613
H   -1.766256   -1.392591    1.451900
H   -1.813912   -1.356853    3.219093
H   -0.051138   -3.084261    3.350777
H   -1.189767   -3.649781    2.119516
H    0.232781   -2.623664    0.339700
H    1.162131   -3.820733    1.296398
O    2.139291    0.205473    2.171054
O    1.655437   -1.893551    1.653366
C    1.947254   -0.437104   -1.329685
C    3.299572   -0.558485   -1.605605
C    4.128912    0.533998   -1.382707
C    3.578876    1.712620   -0.893890
C    2.218423    1.755925   -0.635657
N    1.421463    0.700238   -0.853467
H    5.195046    0.466524   -1.585183
H    1.229844   -1.245490   -1.466570
H    3.690937   -1.498489   -1.982512
H    4.191509    2.587807   -0.700587
H    1.735425    2.642060   -0.231800
47
11N-singlet Gsolv=-2694.829022 Esolv=-2695.153043 
O   -1.146040   -0.631433   -1.635318
C   -1.598919   -1.844989   -1.792042
C   -2.931654   -1.907689   -2.495782
H   -2.816683   -1.557366   -3.527845
H   -3.324349   -2.926864   -2.501560
H   -3.648157   -1.234454   -2.010639
O   -1.017751   -2.857978   -1.405964
Cu    0.556470   -0.642951   -0.848867
C   -2.436611   -0.705284    1.754904
C   -3.494461   -1.689368    1.271094
H   -4.426450   -1.161946    1.033754
H   -3.152431   -2.219771    0.371557
H   -3.711066   -2.448949    2.033265
C   -2.883453   -0.028918    3.038988
H   -3.046581   -0.761406    3.838626
H   -2.123306    0.686953    3.379347
H   -3.819159    0.519637    2.874867
C   -1.110948   -1.430088    1.963387
H   -0.787291   -1.910938    1.027407
H   -0.332146   -0.727364    2.290738
H   -1.202801   -2.215867    2.725094
O   -2.283694    0.352142    0.813878
C   -1.358505    3.402206    0.822764
C   -1.722069    3.009592   -0.568594
C   -0.794080    2.546124   -1.412164
C    0.623593    2.499667   -1.032406
C   -0.102379    2.674300    1.236280
H   -1.014495    2.240645   -2.430075
H   -1.974544   -0.003611   -0.040233
H   -2.755802    3.116449   -0.892791
H   -1.238075    4.494792    0.884737
H   -2.163534    3.127840    1.515387
H   -0.344743    1.611830    1.380394
H    0.331820    3.075558    2.156001
O    1.521141    2.289337   -1.827978
O    0.941591    2.772186    0.248572
C    3.194278    0.234260   -0.115324
C    4.448650    0.109510    0.463350
C    4.759841   -1.049139    1.162638
C    3.803281   -2.053657    1.260376
C    2.572682   -1.861349    0.656128
N    2.267498   -0.736164   -0.017396
H    5.736118   -1.170018    1.625494
H    2.900839    1.122626   -0.674737
H    5.166116    0.917810    0.359761
H    4.002299   -2.978432    1.793201
H    1.796862   -2.623499    0.700086
19
1N-singlet Gsolv=-2116.972959 Esolv=-2117.074084 
O   -2.471267    1.408777    0.000198
C   -3.001340    0.295684    0.000057
C   -4.502471    0.138166   -0.000082
H   -4.816570   -0.435206   -0.879051
H   -4.816708   -0.434036    0.879624
H   -4.998950    1.110918   -0.000678
O   -2.354069   -0.827954    0.000096
Cu   -0.533368   -0.461864   -0.000044
C    2.236585   -1.137160   -0.000029
C    3.601054   -0.898940    0.000132
C    4.052094    0.415752    0.000113
C    3.121366    1.447584   -0.000031
C    1.772830    1.130664   -0.000164
N    1.334287   -0.140940   -0.000163
H    5.116995    0.633789    0.000246
H    1.837218   -2.148206   -0.000038
H    4.293566   -1.735058    0.000272
H    3.428169    2.488885   -0.000027
H    1.005933    1.902479   -0.000262
47
2N-singlet Gsolv=-2582.622121 Esolv=-2582.957102 
O    0.304411   -3.060694    0.665668
C    1.125674   -2.938866   -0.256510
C    2.373086   -3.789255   -0.287063
H    2.638166   -4.066487   -1.311695
H    3.206340   -3.200586    0.117213
H    2.252742   -4.683926    0.328589
O    1.026615   -2.084227   -1.213504
Cu   -0.481456   -1.008745   -0.825245
C    0.803594    0.586474    2.031029
C    1.806202   -0.481038    2.434148
H    1.562504   -1.429088    1.939602
H    2.828986   -0.189201    2.177235
H    1.758986   -0.639343    3.518932
C   -0.607408    0.125411    2.353043
H   -0.714708    0.017980    3.438973
H   -1.353254    0.852835    2.005664
H   -0.803610   -0.851096    1.890780
C    1.107188    1.924645    2.682660
H    2.101407    2.282840    2.395672
H    0.364047    2.677586    2.391153
H    1.083335    1.826505    3.774884
O    0.772958    0.734750    0.591581
O    2.110845    1.053328    0.168632
C    2.049710    1.926152   -0.969044
C    1.413851    1.220596   -2.157283
H    0.336512    1.061788   -2.010962
H    1.537986    1.821707   -3.066983
H    1.876216    0.239252   -2.313098
C    3.524480    2.181032   -1.237190
H    3.637690    2.856659   -2.092688
H    4.002722    2.642852   -0.365498
H    4.045463    1.244240   -1.464526
C    1.331575    3.222169   -0.631091
H    1.836231    3.746032    0.189881
H    1.323175    3.887076   -1.503728
H    0.294392    3.032678   -0.333138
C   -2.391867    1.159107   -0.831286
C   -3.584265    1.791128   -0.514905
C   -4.604603    1.045600    0.063661
C   -4.396030   -0.308734    0.295789
C   -3.176142   -0.866909   -0.052061
N   -2.182264   -0.146769   -0.601574
H   -5.549853    1.513388    0.326922
H   -1.565164    1.708923   -1.276626
H   -3.701644    2.851147   -0.718929
H   -5.163979   -0.932629    0.742780
H   -2.965524   -1.920493    0.120305
47
3N-singlet Gsolv=-2582.625585 Esolv=-2582.963232  
O   -0.032779   -1.822562    1.973686
C    0.280244   -2.526516    1.008942
C    0.714113   -3.958437    1.162066
H    1.801642   -4.005066    1.032492
H    0.458491   -4.334221    2.155247
H    0.267126   -4.590774    0.389015
O    0.274706   -2.093759   -0.213867
Cu    0.188309   -0.198998   -0.074606
C   -0.061114    2.362803    0.986611
C    1.150035    2.278609    1.909108
H    1.313362    1.250161    2.250152
H    2.057145    2.605147    1.388950
H    1.001938    2.918144    2.789351
C   -1.313739    1.937187    1.751452
H   -1.465942    2.580124    2.627902
H   -2.209032    2.008631    1.119182
H   -1.219797    0.904476    2.114819
C   -0.233756    3.797937    0.485580
H    0.653674    4.117394   -0.073502
H   -1.105629    3.869324   -0.177030
H   -0.379687    4.483688    1.329987
O    0.117023    1.615403   -0.197462
O    1.974829   -0.179611    0.221946
C    2.794209    0.024397   -0.906395
C    2.071189   -0.293548   -2.216930
H    1.239704    0.406931   -2.385896
H    2.757247   -0.189838   -3.067377
H    1.684316   -1.319323   -2.209695
C    3.950505   -0.961236   -0.728339
H    4.684244   -0.859569   -1.539237
H    4.460488   -0.779485    0.224967
H    3.565902   -1.988679   -0.722101
C    3.312426    1.458982   -0.935985
H    3.861905    1.680379   -0.012059
H    3.991962    1.621565   -1.783785
H    2.471128    2.156835   -1.014843
C   -2.578671   -1.063353    0.237909
C   -3.935216   -1.095293   -0.044982
C   -4.427784   -0.294898   -1.068871
C   -3.550531    0.523911   -1.770064
C   -2.210533    0.521844   -1.416226
N   -1.743469   -0.263784   -0.438336
H   -5.486708   -0.304781   -1.314418
H   -2.134264   -1.650884    1.037626
H   -4.588115   -1.739901    0.535254
H   -3.893482    1.166931   -2.574646
H   -1.482778    1.180106   -1.886113
66
4'N-singlet Gsolv=-4699.591052 Esolv=-4700.050470 
 O   -2.34298200    2.26223600   -1.93246100
 C   -1.49618400    2.83634000   -1.23062200
 C   -0.65097700    3.94391900   -1.81140900
 H   -0.52926900    4.76709400   -1.10006000
 H    0.35048000    3.55242100   -2.03415400
 H   -1.08790600    4.31653200   -2.74066800
 O   -1.24696200    2.52367800   -0.00370100
 Cu  -2.44147100    1.05253500    0.32306400
 C   -0.61990200   -1.29858400   -1.47284800
 C    0.17577800   -0.31256800   -2.31088900
 H   -0.30665300    0.67301200   -2.29764900
 H    1.21186000   -0.22395800   -1.95650700
 H    0.21665200   -0.65810800   -3.35117500
 C   -2.05934200   -1.35233000   -1.95792200
 H   -2.07785300   -1.75087600   -2.97922100
 H   -2.66656500   -2.01103200   -1.32228800
 H   -2.50042200   -0.34698400   -1.97729800
 C    0.00664100   -2.68071900   -1.47099300
 H    1.04073900   -2.64648400   -1.11255300
 H   -0.57997400   -3.37022300   -0.85104800
 H    0.02260300   -3.07338300   -2.49515100
 O   -0.76836300   -0.80201400   -0.11768800
 O    0.53829400   -0.70329900    0.48388700
 C    0.42764000   -1.06712700    1.87694100
 C   -0.47495100   -0.08100300    2.60254600
 H   -1.51772000   -0.15135000    2.26536600
 H   -0.45805800   -0.27491100    3.68225700
 H   -0.13551000    0.94855800    2.43003700
 C    1.85470800   -0.93796600    2.38425500
 H    1.89101200   -1.25777300    3.43298900
 H    2.55080400   -1.56813600    1.81292100
 H    2.20150000    0.10159200    2.33917200
 C   -0.05532700   -2.49974900    2.01848200
 H    0.63780000   -3.18593800    1.51529800
 H   -0.09814300   -2.77682000    3.07892000
 H   -1.05389300   -2.63040700    1.58624400
 O    4.27140200   -2.59265300    0.65176800
 C    3.84931000   -2.85520100   -0.47722100
 C    3.87002000   -4.26957800   -1.00992500
 H    2.84298300   -4.65359900   -1.05513600
 H    4.26260800   -4.29046800   -2.03161400
 H    4.46401500   -4.92341700   -0.36718700
 O    3.33708900   -1.99524000   -1.29802500
 Cu   3.16308700   -0.29820100   -0.54336900
 C   -4.96614400    0.11980200   -0.37464200
 C   -6.07214300   -0.70944600   -0.47023300
 C   -6.17997100   -1.78650600    0.40128700
 C   -5.17890800   -1.98911300    1.34365000
 C   -4.10340100   -1.11494900    1.37521400
 N   -3.98927600   -0.07909500    0.52935700
 H   -7.03282700   -2.45841400    0.34849200
 H   -4.82868100    0.96510100   -1.04649300
 H   -6.83022700   -0.51009900   -1.22133400
 H   -5.22159600   -2.81506200    2.04728400
 H   -3.29718300   -1.24465200    2.09487800
 C    1.86580900    2.10923100    0.25961200
 C    1.75843800    3.37873400    0.80770400
 C    2.91464900    4.04535600    1.19284800
 C    4.14289300    3.41723200    1.01403600
 C    4.17045300    2.14562800    0.46475600
 N    3.05190700    1.49610200    0.09485600
 H    2.86282400    5.04079900    1.62719000
 H    0.97429000    1.55504000   -0.02967000
 H    0.76401600    3.80362900    0.91704000
 H    5.07333500    3.89920200    1.29877900
 H    5.10732600    1.61428800    0.31368800
66
4SN Gsolv=-4699.611360 Esolv=-4700.072494 
O   -0.805557    2.168426   -1.710021
C   -1.427474    2.910792   -0.941105
C   -1.673106    4.359810   -1.295020
H   -0.874616    4.967966   -0.850894
H   -1.646269    4.503310   -2.378228
H   -2.623547    4.716989   -0.888423
O   -1.880291    2.553807    0.214232
Cu   -1.303230    0.712403    0.493659
C   -1.120313   -2.064681    1.843490
C   -2.375077   -1.515950    2.520067
H   -2.138593   -0.609782    3.093767
H   -3.145885   -1.270389    1.778899
H   -2.796220   -2.257276    3.211647
C   -0.091757   -2.434932    2.910618
H   -0.485350   -3.205927    3.586213
H    0.819528   -2.818358    2.435869
H    0.167913   -1.551897    3.510111
C   -1.467891   -3.288735    1.004411
H   -2.196031   -3.033928    0.224199
H   -0.568025   -3.685287    0.519738
H   -1.900290   -4.084019    1.626246
O   -0.565451   -1.039725    1.038329
O    0.572142    1.097042    0.937003
C    1.043178    1.949741    1.964396
C    0.141316    1.798305    3.185700
H    0.145536    0.757158    3.534516
H    0.470552    2.443225    4.011371
H   -0.890465    2.076366    2.929694
C    1.032466    3.391476    1.467321
H    1.469768    4.071796    2.210287
H    1.610768    3.473758    0.537359
H    0.002894    3.708199    1.265488
C    2.467551    1.537326    2.331022
H    3.155230    1.703521    1.493645
H    2.823524    2.123907    3.187609
H    2.506034    0.473436    2.611093
O    0.842983   -2.138489   -1.730385
C    1.479088   -2.862034   -0.957004
C    1.897045   -4.259155   -1.355619
H    1.679149   -4.969282   -0.550881
H    1.395518   -4.567785   -2.275807
H    2.981234   -4.280554   -1.517215
O    1.859293   -2.511962    0.227778
Cu    1.276223   -0.676867    0.494724
C    2.395008    1.112506   -1.471330
C    3.311651    1.636372   -2.373452
C    4.606871    1.134299   -2.387291
C    4.947082    0.113215   -1.506494
C    3.974806   -0.368039   -0.642913
N    2.734035    0.131539   -0.621865
H    5.344383    1.530536   -3.081184
H    1.365105    1.471360   -1.414730
H    3.001952    2.425141   -3.052440
H    5.946204   -0.312034   -1.488610
H    4.174986   -1.181249    0.052653
C   -4.013727    0.316648   -0.623564
C   -4.942964   -0.128882   -1.551320
C   -4.533694   -1.044559   -2.514764
C   -3.215461   -1.482777   -2.515462
C   -2.345689   -1.000252   -1.546565
N   -2.749276   -0.120615   -0.617556
H   -5.236055   -1.408876   -3.260661
H   -4.271821    1.049147    0.139388
H   -5.962660    0.243223   -1.518707
H   -2.852079   -2.189368   -3.255460
H   -1.300888   -1.315837   -1.499966
66
4TN Gsolv=-4699.648947 Esolv=-4700.109588 
O    0.709009   -2.103261   -1.757737
C    1.325335   -2.877574   -1.014985
C    1.528121   -4.323712   -1.396987
H    0.727254   -4.921559   -0.943646
H    1.473489   -4.448898   -2.481273
H    2.479583   -4.707922   -1.018282
O    1.808155   -2.543505    0.136591
Cu    1.220385   -0.711238    0.421403
C    1.129740    2.005584    1.864805
C    2.373737    1.423795    2.528868
H    2.134605    0.479885    3.038379
H    3.158546    1.229767    1.786163
H    2.782773    2.115897    3.276577
C    0.069568    2.299296    2.921999
H    0.429752    3.039034    3.649331
H   -0.836067    2.696766    2.446832
H   -0.194082    1.387078    3.473498
C    1.486572    3.294515    1.129948
H    2.235663    3.100772    0.351705
H    0.593554    3.714529    0.651462
H    1.894951    4.046707    1.818127
O    0.624963    1.072528    0.928021
O   -0.633400   -1.161864    0.847822
C   -1.031524   -1.921084    1.974660
C   -0.040573   -1.742477    3.119647
H    0.005237   -0.691479    3.431880
H   -0.324198   -2.346197    3.992048
H    0.964114   -2.059842    2.806373
C   -1.072542   -3.387242    1.552083
H   -1.456011   -4.027086    2.358095
H   -1.721922   -3.506629    0.674350
H   -0.064085   -3.725119    1.285683
C   -2.419299   -1.468473    2.418140
H   -3.156597   -1.630927    1.621982
H   -2.749581   -2.024871    3.304943
H   -2.418147   -0.398071    2.676338
O   -0.744562    2.119680   -1.740942
C   -1.394932    2.852049   -0.986182
C   -1.793102    4.249060   -1.397942
H   -1.606360    4.958657   -0.585023
H   -1.258681    4.558589   -2.298960
H   -2.870714    4.270170   -1.600354
O   -1.808774    2.499110    0.186462
Cu   -1.202467    0.665773    0.433394
C   -2.546775   -1.106218   -1.416324
C   -3.538368   -1.619905   -2.241023
C   -4.794085   -1.025547   -2.234910
C   -5.018222    0.075011   -1.414851
C   -3.974023    0.541534   -0.630954
N   -2.772139   -0.046535   -0.625850
H   -5.590092   -1.411981   -2.867067
H   -1.543912   -1.535573   -1.374167
H   -3.317717   -2.472207   -2.876663
H   -5.983265    0.572016   -1.383804
H   -4.078139    1.415789    0.008746
C    4.001500   -0.513615   -0.634554
C    5.012901   -0.047291   -1.460411
C    4.727756    0.992670   -2.338824
C    3.446425    1.529350   -2.359551
C    2.490095    1.019059   -1.491981
N    2.774655    0.019820   -0.643962
H    5.496880    1.376698   -3.004718
H    4.156210   -1.342718    0.053054
H    5.999459   -0.498992   -1.417188
H    3.178389    2.332835   -3.038906
H    1.468920    1.406178   -1.461712
33
5N-doublet Gsolv=-2349.813619 Esolv=-2350.032041 
O   -0.392526   -2.405239    0.008638
C   -1.663971   -2.365667    0.017615
C   -2.463062   -3.617590    0.164534
H   -3.360582   -3.428494    0.759219
H   -2.789490   -3.945985   -0.828954
H   -1.866503   -4.414602    0.613706
O   -2.238331   -1.248617   -0.127160
Cu   -0.371537   -0.399182   -0.273326
C   -1.472435    2.158865    0.117040
C   -2.928089    2.015101   -0.322022
H   -3.030707    2.312680   -1.373280
H   -3.251892    0.972055   -0.231669
H   -3.599700    2.643340    0.279733
C   -1.028599    3.611954   -0.047485
H   -1.667989    4.298495    0.523482
H    0.005943    3.739368    0.299402
H   -1.070850    3.900185   -1.105004
C   -1.328026    1.754810    1.586539
H   -1.683693    0.725328    1.742892
H   -0.272244    1.809578    1.889517
H   -1.909430    2.407311    2.252280
O   -0.629730    1.382761   -0.689886
C    2.397887   -1.260967    0.204073
C    3.773981   -1.158791    0.335925
C    4.374731    0.078150    0.130642
C    3.579893    1.170274   -0.197037
C    2.209211    0.991263   -0.306400
H    1.870506   -2.201195    0.348349
H    4.358248   -2.037055    0.593372
H    5.452237    0.189167    0.225522
H    4.010859    2.152683   -0.365200
H    1.507921    1.788144   -0.554189
N    1.635357   -0.204342   -0.110858
48
6N-doublet Gsolv=-2695.402753 Esolv=-2695.738189  
O   -0.699762    1.128979    1.941593
C   -0.191199    0.361971    2.811511
C   -0.677494    0.408860    4.225227
H   -0.288418   -0.429868    4.806313
H   -0.348048    1.346658    4.686231
H   -1.771377    0.406368    4.244587
O    0.740603   -0.428703    2.475084
Cu    0.568580    0.238950    0.550139
C   -4.816323   -0.929100   -0.854848
C   -3.913529    0.205802   -1.302560
C   -2.592353    0.114021   -0.556148
C   -2.052549   -1.271250   -0.350138
C   -4.132382   -2.236235   -1.164409
H   -1.775106    0.688296   -1.016832
H   -3.744405    0.125883   -2.386416
H   -4.373520    1.184671   -1.127642
H   -5.016015   -0.856566    0.224338
H   -5.785557   -0.914255   -1.367593
H   -4.028834   -2.369244   -2.250815
H   -4.679715   -3.099213   -0.772536
H   -2.679282    0.531085    0.458976
O   -0.929073   -1.474446    0.079600
O   -2.814847   -2.340052   -0.592298
C    0.605310    2.607442   -0.984080
C   -0.653688    3.370692   -0.567839
H   -1.462732    3.189202   -1.289233
H   -0.990691    3.033877    0.419889
H   -0.479613    4.455208   -0.525749
C    1.018465    3.039594   -2.391050
H    1.177114    4.124672   -2.456424
H    1.950149    2.539614   -2.688715
H    0.239384    2.760643   -3.111610
C    1.742266    2.928173   -0.009872
H    1.453629    2.676760    1.021702
H    2.638531    2.347435   -0.269646
H    2.009331    3.993993   -0.027221
O    0.357453    1.229529   -1.029483
C    2.704074   -1.785867    0.597339
C    3.718212   -2.603001    0.119756
C    4.148593   -2.435588   -1.191477
C    3.550183   -1.459789   -1.980131
C    2.542742   -0.681546   -1.429621
H    2.320507   -1.869211    1.611970
H    4.156093   -3.355728    0.768541
H    4.941037   -3.061670   -1.594824
H    3.854450   -1.300409   -3.010484
H    2.012211    0.100839   -1.972904
N    2.135015   -0.843733   -0.164836
48
7N-doublet Gsolv=-2695.400756 Esolv=-2695.737292  
O    0.888634    2.204418    1.492407
C    0.313108    2.795614    0.559504
C    0.200667    4.302071    0.598101
H    0.827953    4.731646   -0.191229
H   -0.828307    4.612608    0.389706
H    0.521732    4.696710    1.564700
O   -0.208138    2.249252   -0.474876
Cu   -0.061072    0.308876   -0.862351
C    4.143169   -0.217893   -0.846008
C    3.086170    0.868802   -1.012469
C    1.859041    0.257053   -1.630298
C    1.589659   -1.140556   -1.485619
C    3.539550   -1.411906   -0.144221
H    0.826328    0.535056    1.423757
H    2.850743    1.309858   -0.030941
H    3.462428    1.687353   -1.636963
H    4.524198   -0.528424   -1.829291
H    4.999087    0.135230   -0.258102
H    3.176972   -1.130845    0.855414
H    4.253320   -2.234912   -0.041107
H    1.481664    0.666657   -2.570393
O    0.485059   -1.599508   -1.867609
O    2.417438   -1.971625   -0.850105
C    0.070638   -1.120438    2.248740
C   -1.302938   -0.522929    2.528807
H   -1.224495    0.564421    2.666597
H   -1.991864   -0.717415    1.697711
H   -1.741903   -0.951395    3.438938
C    0.956254   -1.004889    3.481291
H    0.542929   -1.573481    4.323906
H    1.961484   -1.389310    3.268086
H    1.049898    0.043901    3.793462
C   -0.042847   -2.561495    1.792338
H   -0.620614   -2.620281    0.860875
H    0.951046   -2.980857    1.593598
H   -0.539604   -3.177329    2.552268
O    0.699429   -0.418794    1.174449
C   -2.919561    0.866681   -0.449017
C   -4.274616    0.615150   -0.294484
C   -4.748939   -0.666471   -0.549017
C   -3.854814   -1.647987   -0.960934
C   -2.515085   -1.315456   -1.096614
N   -2.055908   -0.082328   -0.835239
H   -5.804749   -0.897821   -0.430482
H   -2.480779    1.843896   -0.254771
H   -4.939949    1.412079    0.024055
H   -4.183628   -2.660458   -1.175457
H   -1.767563   -2.040036   -1.414209
33
8'N-doublet Gsolv=-2461.927092 Esolv=-2462.134525  
O   -2.781419    0.677530    0.238174
C   -3.174003   -0.515462    0.035718
C   -4.641207   -0.803334   -0.011988
H   -4.838422   -1.755962   -0.508714
H   -5.021745   -0.862221    1.014222
H   -5.176136    0.008043   -0.512957
O   -2.325325   -1.440908   -0.091950
Cu   -0.849851    0.063154    0.266523
C    0.890640    2.083280   -1.837382
C   -0.254325    2.556893   -0.957848
C   -0.109526    1.950557    0.419682
C    1.222609    1.790087    0.988273
C    2.195352    2.398264   -1.146082
H   -0.231442    3.659776   -0.903223
H   -1.230279    2.298826   -1.390857
H    0.817668    0.998223   -2.012140
H    0.880325    2.573371   -2.818831
H    2.315410    3.488848   -1.049065
H    3.059911    2.020593   -1.701945
H   -0.815551    2.310128    1.173210
O    1.435373    1.520005    2.161960
O    2.299835    1.817690    0.158868
C    0.536655   -2.147724   -0.870900
C    1.468390   -3.146147   -1.100366
C    2.588083   -3.215014   -0.278782
C    2.736214   -2.279405    0.736110
C    1.766443   -1.299605    0.896054
N    0.684856   -1.235494    0.104730
H    3.334571   -3.991459   -0.426691
H   -0.374685   -2.072925   -1.460417
H    1.308689   -3.859589   -1.903017
H    3.592095   -2.297249    1.403866
H    1.851601   -0.530299    1.662930
33
8N-doublet Gsolv=-2461.921406 Esolv=-2462.126390  
O   -1.402959    1.193856    0.649552
C   -1.607875    2.339081    0.072770
C   -3.051201    2.787187    0.078642
H   -3.127675    3.855226   -0.138315
H   -3.596741    2.241292   -0.703137
H   -3.533924    2.561814    1.034737
O   -0.736683    3.012673   -0.477887
Cu    0.386029    0.691975    0.414274
C   -3.282474   -1.603419   -1.272763
C   -3.574767   -1.242527    0.177094
C   -2.422408   -1.589948    1.037736
C   -1.109979   -1.900973    0.522823
C   -1.885776   -1.152653   -1.626438
H   -3.740883   -0.154486    0.269578
H   -4.492674   -1.721660    0.543290
H   -3.359482   -2.689388   -1.419933
H   -4.000357   -1.130177   -1.952413
H   -1.779097   -0.065653   -1.492565
H   -1.617031   -1.405070   -2.656030
H   -2.504912   -1.591711    2.121429
O   -0.186142   -2.271791    1.236432
O   -0.894405   -1.800427   -0.809587
C    3.082318    1.120589   -0.259133
C    4.407405    0.817097   -0.523030
C    4.827871   -0.502871   -0.403188
C    3.906494   -1.471555   -0.025783
C    2.594984   -1.095164    0.221055
N    2.191022    0.182992    0.109070
H    5.862125   -0.772318   -0.602782
H    2.704289    2.137465   -0.341459
H    5.091825    1.606578   -0.817999
H    4.191377   -2.514263    0.077341
H    1.825139   -1.809420    0.514024
66
9SN Gsolv=-4811.700514 Esolv=-4812.150837
O   -1.599296    0.750262    1.804870
C   -2.035041   -0.069259    2.693415
C   -2.130978    0.475557    4.096788
H   -2.802731   -0.131891    4.708794
H   -1.131292    0.441500    4.547687
H   -2.460251    1.519460    4.095649
O   -2.335744   -1.251261    2.448320
Cu    1.106293   -0.329171   -0.066974
C   -0.040980   -2.997299   -0.383935
C    0.927124   -3.662012   -1.353996
H    0.629192   -3.457450   -2.389995
H    1.946036   -3.282522   -1.205848
H    0.948163   -4.749239   -1.206592
C   -1.445401   -3.561834   -0.579205
H   -1.449749   -4.648991   -0.427927
H   -2.141445   -3.114452    0.142845
H   -1.805482   -3.348562   -1.593750
C    0.405661   -3.199824    1.056367
H    1.415676   -2.797762    1.213622
H   -0.278141   -2.688087    1.746554
H    0.423518   -4.267096    1.314538
O   -0.109675   -1.612623   -0.708784
O    1.454363    1.296381    0.861101
C    1.418804    1.059138    2.138118
C    1.169324    2.271559    2.991208
H    0.086576    2.452327    2.971183
H    1.481497    2.094705    4.023879
H    1.671539    3.158173    2.589959
O    1.537917   -0.071649    2.616822
Cu   -1.335475   -0.453127    0.256953
C    0.679803    4.959151   -1.233485
C   -0.303139    4.444887   -0.189930
C   -0.518023    2.987553   -0.337986
C    0.218296    2.190846   -1.222949
C    1.791454    3.947615   -1.397636
H    0.077819    4.650312    0.828039
H   -1.262482    4.982793   -0.238338
H    0.176845    5.088628   -2.201494
H    1.094835    5.932334   -0.947827
H    2.298796    3.764819   -0.436788
H    2.540652    4.268779   -2.127543
H   -1.261556    2.468460    0.263595
O   -0.042188    0.981561   -1.448776
O    1.285422    2.703454   -1.885002
C   -4.262412   -0.674630   -0.157230
C   -5.472040   -0.622970   -0.835667
C   -5.470478   -0.244086   -2.173478
C   -4.263510    0.069932   -2.788079
C   -3.096796   -0.006277   -2.039852
N   -3.102703   -0.372909   -0.753392
H   -6.402146   -0.194310   -2.732231
H   -4.186694   -0.968776    0.890191
H   -6.393937   -0.875631   -0.319878
H   -4.220923    0.370583   -3.830962
H   -2.116833    0.231770   -2.456432
C    3.905451   -1.041739    0.634193
C    5.254544   -1.289929    0.422780
C    5.720231   -1.389006   -0.883073
C    4.824211   -1.237074   -1.935388
C    3.490323   -0.997317   -1.640921
N    3.043085   -0.907924   -0.381630
H    6.772251   -1.580937   -1.079766
H    3.474438   -0.934880    1.630285
H    5.923042   -1.398897    1.271679
H    5.147551   -1.302822   -2.969981
H    2.743892   -0.876779   -2.426135
66
9TN Gsolv=-4811.743809 Esolv=-4812.189493 
O   -1.462478    1.293708    1.420554
C   -1.867231    0.726876    2.503947
C   -1.772657    1.556618    3.757564
H   -2.481201    1.205899    4.512289
H   -0.758737    1.433370    4.158713
H   -1.930698    2.619791    3.552281
O   -2.278656   -0.444890    2.549255
Cu    1.058473   -0.492489    0.101815
C   -0.449217   -2.977947    0.052003
C    0.429987   -3.908070   -0.773832
H    0.147893   -3.859910   -1.833094
H    1.485326   -3.619910   -0.684064
H    0.333417   -4.947870   -0.435505
C   -1.909325   -3.392363   -0.074967
H   -2.048211   -4.428897    0.258069
H   -2.548517   -2.749843    0.544015
H   -2.240367   -3.318860   -1.118949
C   -0.025610   -2.997554    1.513898
H    1.035174   -2.725965    1.615357
H   -0.619974   -2.283456    2.098717
H   -0.156798   -3.997417    1.949330
O   -0.309570   -1.667065   -0.497352
O    1.607307    1.275563    0.679594
C    1.560738    1.286770    1.968614
C    1.645433    2.658199    2.593506
H    0.677646    3.157064    2.451697
H    1.855922    2.596276    3.664436
H    2.411766    3.266550    2.099583
O    1.442291    0.270143    2.663357
Cu   -1.340038   -0.194799    0.160491
C    1.693761    4.473944   -1.763917
C    0.638160    4.432340   -0.667592
C   -0.135413    3.169523   -0.725017
C    0.233496    2.060608   -1.565625
C    2.347893    3.116346   -1.860831
H    1.123353    4.496402    0.322920
H   -0.036961    5.298568   -0.715559
H    1.235545    4.719210   -2.731739
H    2.451616    5.238261   -1.558549
H    2.781442    2.813924   -0.895981
H    3.126545    3.082836   -2.628320
H   -0.990039    2.994469   -0.075097
O   -0.477191    1.066256   -1.722800
O    1.395404    2.111991   -2.244591
C   -4.325770   -0.320212    0.101688
C   -5.598307   -0.356714   -0.451603
C   -5.725132   -0.363933   -1.835705
C   -4.577499   -0.334108   -2.619762
C   -3.342326   -0.295519   -1.989056
N   -3.221962   -0.289289   -0.655537
H   -6.708512   -0.393146   -2.299046
H   -4.151554   -0.327333    1.177725
H   -6.469442   -0.381399    0.196602
H   -4.632276   -0.339153   -3.704500
H   -2.408748   -0.260316   -2.548679
C    3.814225   -1.303517    0.716519
C    5.123762   -1.717248    0.518115
C    5.524036   -2.072277   -0.765122
C    4.604423   -2.002737   -1.805605
C    3.311402   -1.587528   -1.520940
N    2.926203   -1.248784   -0.284772
H    6.544341   -2.397874   -0.953159
H    3.440276   -0.998420    1.694908
H    5.813061   -1.755780    1.356508
H    4.878357   -2.267958   -2.822497
H    2.546255   -1.525866   -2.294947
11
pyridine Gsolv=-248.100019 Esolv=-248.161143 
C    1.138969   -0.720190   -0.000026
C    1.195694    0.669949    0.000010
C    0.000396    1.379175    0.000068
C   -1.195352    0.670512   -0.000067
C   -1.139408   -0.719541    0.000224
N   -0.000343   -1.414292   -0.000061
H    0.000597    2.467026   -0.000067
H    2.060666   -1.304103   -0.000077
H    2.155498    1.179822   -0.000030
H   -2.154841    1.180982   -0.000339
H   -2.061312   -1.303103   -0.000315
47
TS10,11N-singlet Gsolv=-2694.747827 Esolv=-2695.070030 
O    0.705647    2.297122   -0.332214
C    1.397413    2.281624   -1.416807
C    2.145591    3.549489   -1.731005
H    2.995064    3.643690   -1.044467
H    2.519114    3.537362   -2.757541
H    1.507059    4.423221   -1.570609
O    1.472566    1.282032   -2.153957
Cu    0.020891    0.486084   -0.283476
C   -0.669327   -2.213518   -1.366560
C    0.153196   -1.906424   -2.608296
H   -0.424328   -1.285852   -3.304855
H    1.057830   -1.344247   -2.346580
H    0.451410   -2.827357   -3.126519
C   -1.973026   -2.911390   -1.746303
H   -1.775065   -3.863897   -2.253163
H   -2.572455   -3.118710   -0.849731
H   -2.566226   -2.282474   -2.422720
C    0.110982   -3.099784   -0.402175
H    1.098040   -2.679143   -0.179688
H   -0.439487   -3.215538    0.541191
H    0.262537   -4.097441   -0.834069
O   -1.053325   -1.002764   -0.724742
C   -3.907090   -0.099815    0.458980
C   -3.010121    0.569690   -0.567501
C   -2.008413    1.431764   -0.025283
C   -1.848363    1.549586    1.451065
C   -3.059254   -0.539751    1.627261
H   -1.643559    2.298677   -0.571384
H   -2.257412   -0.347484   -0.923775
H   -3.490229    0.938205   -1.478478
H   -4.694034    0.586291    0.805985
H   -4.406765   -0.977946    0.031140
H   -2.317889   -1.283453    1.301712
H   -3.657866   -0.967054    2.436913
O   -1.331282    2.504331    1.984509
O   -2.365390    0.570733    2.222015
C    1.532718   -0.812236    1.902172
C    2.574759   -1.367107    2.630177
C    3.827356   -1.455623    2.033266
C    3.994937   -0.974284    0.740305
C    2.900932   -0.425859    0.085287
N    1.689212   -0.360265    0.651444
H    4.664955   -1.891476    2.572385
H    0.530357   -0.728995    2.323656
H    2.402633   -1.720104    3.642590
H    4.958374   -1.017857    0.240914
H    2.968157   -0.022779   -0.924617
47
TS10,11N-triplet Gsolv=-2694.739744 Esolv=-2695.059687
O   -0.573255    2.702195   -0.241042
C   -1.777319    2.639972    0.162089
C   -2.515683    3.871439    0.550618
H   -3.595008    3.710507    0.505114
H   -2.246870    4.125494    1.582613
H   -2.222902    4.710901   -0.085166
O   -2.309952    1.491189    0.256453
Cu   -0.542919    0.698362   -0.292432
C   -2.114254   -1.768060   -1.016297
C   -3.337281   -1.680839   -0.114693
H   -3.197814   -2.285619    0.790257
H   -3.522579   -0.643764    0.187370
H   -4.226606   -2.057464   -0.635572
C   -1.772081   -3.220524   -1.315745
H   -2.609499   -3.736491   -1.802144
H   -0.896493   -3.287312   -1.974671
H   -1.537594   -3.753199   -0.384168
C   -2.332899   -0.984060   -2.299868
H   -2.600018    0.058195   -2.077738
H   -1.426166   -0.988371   -2.919861
H   -3.148350   -1.420078   -2.890501
O   -0.971531   -1.209950   -0.354548
C    0.379524   -2.440010    2.426115
C   -0.597907   -1.308265    2.217010
C    0.013072   -0.017544    2.181775
C    1.424494    0.176209    2.005857
C    1.589140   -2.200306    1.549189
H   -0.553506    0.887613    2.397961
H   -0.940585   -1.393552    0.801586
H   -1.556663   -1.374953    2.740345
H    0.701806   -2.508727    3.479196
H   -0.053624   -3.415431    2.162522
H    1.293814   -2.277849    0.488876
H    2.377904   -2.940023    1.728194
O    2.001153    1.258503    2.053552
O    2.202289   -0.929400    1.770393
C    1.663251   -0.649726   -1.667272
C    2.965404   -0.846183   -2.089968
C    3.900061    0.160499   -1.865630
C    3.495930    1.329627   -1.237056
C    2.171152    1.459009   -0.847341
N    1.275002    0.482873   -1.058774
H    4.933987    0.030988   -2.175588
H    0.892136   -1.408553   -1.782388
H    3.239307   -1.776200   -2.578701
H    4.193261    2.136170   -1.034576
H    1.804440    2.347407   -0.342169
47
TS23N-singlet Gsolv=-2582.580017 Esolv=-2582.911621 
O    0.573413    1.920907    1.674141
C    0.403760    2.752263    0.750139
C    0.363715    4.228863    1.067994
H   -0.681534    4.561833    1.058850
H    0.783194    4.436520    2.055662
H    0.891990    4.806729    0.303408
O    0.227160    2.415414   -0.463272
Cu    0.087155    0.340141   -0.024325
C   -1.086629   -2.194328    1.035383
C   -2.530890   -2.553288    1.346293
H   -3.109679   -1.656600    1.587373
H   -3.001254   -3.057696    0.493875
H   -2.573731   -3.230351    2.208357
C   -0.428054   -1.510734    2.223499
H   -0.461378   -2.167540    3.101872
H    0.624425   -1.278163    2.014635
H   -0.944564   -0.578693    2.477390
C   -0.298756   -3.451735    0.648505
H   -0.723760   -3.920486   -0.246362
H    0.753267   -3.209425    0.457666
H   -0.345532   -4.174500    1.473229
O   -0.983510   -1.427625   -0.156942
O   -1.902369    0.124995    0.152308
C   -2.656691    0.396923   -1.021800
C   -1.799069    0.473030   -2.277592
H   -1.342529   -0.499024   -2.498423
H   -2.427468    0.749195   -3.133743
H   -1.013887    1.231568   -2.172872
C   -3.213188    1.787419   -0.691565
H   -3.853036    2.122636   -1.518361
H   -3.814361    1.761511    0.224097
H   -2.388273    2.497235   -0.562501
C   -3.778111   -0.614197   -1.190929
H   -4.393531   -0.669637   -0.285261
H   -4.427081   -0.325262   -2.026783
H   -3.373046   -1.609492   -1.402706
C    3.012874    0.374628    0.309985
C    4.342871    0.047232    0.085069
C    4.639134   -0.963760   -0.821658
C    3.596850   -1.618975   -1.468544
C    2.295349   -1.233649   -1.182467
N    2.009686   -0.257096   -0.313294
H    5.671651   -1.240066   -1.021483
H    2.706452    1.153332    1.008521
H    5.128191    0.579849    0.613409
H    3.784673   -2.414698   -2.183542
H    1.438963   -1.720876   -1.651581
66
TS4'5N-singlet Gsolv=-4699.560865 Esolv=-4700.019057
O   -2.490509    1.987584   -1.550764
C   -2.328725    2.671422   -0.516417
C   -2.515119    4.168791   -0.589020
H   -2.537519    4.630434    0.402113
H   -1.695405    4.606769   -1.171128
H   -3.440780    4.402711   -1.124349
O   -2.000646    2.166085    0.609994
Cu   -1.930296    0.221578    0.033735
C   -0.329912   -1.464118   -1.631317
C    0.354988   -0.264490   -2.273632
H   -0.261644    0.637472   -2.158467
H    1.341481   -0.076454   -1.826611
H    0.509600   -0.439778   -3.345839
C   -1.659429   -1.730971   -2.351777
H   -1.455606   -2.026488   -3.389213
H   -2.207994   -2.544116   -1.861058
H   -2.290057   -0.832626   -2.368069
C    0.542700   -2.708270   -1.704979
H    1.491098   -2.558777   -1.177586
H    0.026590   -3.567981   -1.259537
H    0.764042   -2.950647   -2.752297
O   -0.694536   -1.195708   -0.284773
O    1.004564   -0.879310    0.633920
C    0.815133   -1.417819    1.935372
C   -0.368875   -0.751442    2.631954
H   -1.314979   -0.964628    2.118280
H   -0.459299   -1.122276    3.661175
H   -0.239758    0.337655    2.675536
C    2.085492   -1.094015    2.734865
H    1.971183   -1.469888    3.760435
H    2.966080   -1.576574    2.293600
H    2.250421   -0.009875    2.789648
C    0.636410   -2.927517    1.863912
H    1.495067   -3.386710    1.359608
H    0.555174   -3.357270    2.870846
H   -0.271072   -3.177898    1.303842
O    4.761778   -0.277241   -1.023288
C    4.728182   -1.504833   -0.763438
C    5.817167   -2.427986   -1.223876
H    6.260618   -2.934291   -0.359952
H    5.389716   -3.206612   -1.864510
H    6.592860   -1.888335   -1.771303
O    3.761739   -2.010064   -0.097663
Cu    2.815790   -0.262338    0.087205
C   -4.836469    0.093924   -0.444948
C   -6.144664   -0.369139   -0.417274
C   -6.421784   -1.551965    0.257318
C   -5.379739   -2.234202    0.874872
C   -4.100647   -1.703335    0.796464
N   -3.831175   -0.558731    0.155145
H   -7.436688   -1.939849    0.298499
H   -4.553505    1.006062   -0.970163
H   -6.927268    0.192269   -0.919252
H   -5.549011   -3.165118    1.408231
H   -3.250842   -2.209745    1.253507
C    3.453930    2.525748    0.108494
C    3.282728    3.895619    0.235066
C    2.014110    4.388970    0.521988
C    0.958705    3.496269    0.662156
C    1.208728    2.140117    0.517285
N    2.434080    1.665099    0.255417
H    1.851531    5.458622    0.631068
H    4.420035    2.082389   -0.125297
H    4.133591    4.558320    0.108783
H   -0.055754    3.814034    0.885309
H    0.411837    1.401351    0.605138
48
TS67N-doublet Gsolv=-2695.373302 Esolv=-2695.705239 
O    0.915540    0.767900    2.142504
C    1.481912    1.698855    1.553444
C    2.214635    2.785198    2.293277
H    3.257398    2.823374    1.959142
H    1.769676    3.759035    2.059126
H    2.180037    2.615905    3.371515
O    1.481113    1.807941    0.264786
Cu    0.505257    0.170835   -0.201231
C   -4.210931   -2.281061    1.044889
C   -3.854258   -0.804259    1.116663
C   -2.383411   -0.611985    0.794870
C   -1.683943   -1.645850    0.106829
C   -3.724454   -2.837635   -0.270194
H   -1.966437    0.317936   -0.100659
H   -4.495373   -0.249953    0.412495
H   -4.077947   -0.401306    2.111039
H   -3.731925   -2.829167    1.868747
H   -5.291995   -2.451213    1.120041
H   -4.213594   -2.325376   -1.112010
H   -3.917784   -3.910236   -0.370571
H   -1.763385   -0.220226    1.607691
O   -0.448887   -1.595042   -0.134268
O   -2.304098   -2.694561   -0.438727
C   -1.530395    2.318118   -1.022108
C   -1.600552    3.043580    0.316912
H   -2.274836    2.519028    1.007180
H   -0.607648    3.097521    0.775801
H   -1.975741    4.067879    0.191684
C   -2.909980    2.301648   -1.675456
H   -3.258806    3.320111   -1.889274
H   -2.878969    1.741020   -2.617592
H   -3.648311    1.823766   -1.017123
C   -0.528022    2.988144   -1.949115
H    0.465880    3.002495   -1.489198
H   -0.469767    2.442165   -2.899499
H   -0.826341    4.022556   -2.165835
O   -1.154938    0.961333   -0.834242
C    2.356011   -2.177713   -0.166203
C    3.553872   -2.872788   -0.243918
C    4.717533   -2.174687   -0.539759
C    4.642679   -0.801963   -0.742986
C    3.409624   -0.177726   -0.637009
N    2.284504   -0.852880   -0.356757
H    5.670884   -2.692792   -0.610062
H    1.413525   -2.673520    0.048299
H    3.563949   -3.945273   -0.074359
H    5.525505   -0.214382   -0.976685
H    3.296252    0.896774   -0.758126
