ORCA Program Version 4.0.1.2

Optimization Method:
! uks tpss def2-SVP rijcosx slowconv CPCM(toluene) #Frequencies: numfreq; Transition states: optTS

%basis
newgto Cu "def2-TZVP" end
newgto P "def2-TZVP" end
newgto N "def2-TZVP" end
newgto O "def2-TZVP" end
newgto Cl "def2-TZVP" end
#Additional 'newgto "def2-TZVP" end' specification on C-alpha atom of structures containing the 'organic radical' fragment
end

List of Structures (in order):
PCuCarb2
PCuCarb2-cation
PCuCarb2-anion
PCu-tBu2Carb2
PNCu-tBu2Carb
Et-Radical
Et-RadicalDimer
Et-Radical-cation
Et-Radical-anion
iPr-Radical
iPr-RadicalDimer
Carbazol radical
Carbazol anion
PCuCarb2-Et-R(O-bound), broken-symmetry
PCuCarb2-Et-R(kappa2, C-O-bound), broken-symmetry
PCuCarb2-Et-R(kappa2, C-O-bound), singlet
PCuCarb2-iPr-R(O-bound), broken-symmetry
PCuCarb2-Et-R(O-bound), transition state C-N coupling, broken-symmetry
PCuCarb-Et-R(O-bound)
PCuCarb-Et-R(O-bound)-cation, singlet
PCuCarb-Et-R(O-bound)-cation, triplet
PCuCarb-Et-R(kappa2, C-O-bound)
PCuCarb-Et-R(kappa2, C-O-bound)-cation, singlet
PCuCarb-Et-R(kappa2, C-O-bound)-cation, triplet
PCuCarb-Et-R(C-bound)
PCuCarb-Et-R(C-bound)-cation, singlet
PCuCarb-Et-R(C-bound)-cation, triplet
PCuCarb-CN(Et-R-coupledproduct, O-bound)

Optimized Coordinates (in order):

PCuCarb2
Charge: 0
Multiplicity: 2
Cu       0.284258800      0.079104142     -0.038908018
N        0.243427469     -0.014224937      1.885214817
N       -0.685595973     -0.911870136     -1.374230870
P        1.685458795      1.698498523     -0.799657241
C        1.286663925     -0.369367432      2.734166516
C        2.504966522     -0.990310457      2.391755476
H        2.729398775     -1.251372068      1.351025584
C        3.415445743     -1.277126059      3.416986654
H        4.367178017     -1.760536110      3.171042903
C        3.124114629     -0.961151033      4.763248584
C        1.908558170     -0.350240072      5.111552113
H        1.688545322     -0.115812411      6.159322728
C        0.983848236     -0.049544383      4.098487285
C       -0.737156446      0.550093543      2.697035301
C       -1.991683078      1.060110838      2.306824515
H       -2.298802454      1.046750607      1.254667602
C       -2.837328135      1.573015672      3.298884590
H       -3.818055512      1.970343176      3.016238836
C       -2.450684337      1.578159408      4.658371355
C       -1.203792814      1.067355165      5.053534726
H       -0.916107879      1.069903279      6.111161779
C       -0.338757187      0.552603976      4.074091035
C        3.071370265      2.163081159      0.368657643
H        2.579055990      2.502396158      1.293849958
H        3.601865382      1.226438602      0.601244887
C        5.040892556      2.912147920     -1.081802430
C        3.976817278      3.223275903     -0.205707735
C        3.709448566      4.587098333      0.050100014
H        2.886505983      4.848771468      0.724487315
C        4.466466379      5.606921381     -0.542268852
H        4.234698261      6.653669025     -0.316361610
C        5.503541975      5.291738599     -1.434541129
H        6.083766423      6.086220783     -1.916929711
C        5.779438966      3.944712337     -1.700996529
C        6.834771010      3.369911084     -2.623979875
H        7.834040300      3.419291561     -2.148308083
H        6.910343135      3.914488842     -3.581207597
C        6.370783414      1.908035256     -2.796723879
H        7.189644133      1.205429660     -3.025517849
H        5.637435040      1.846938177     -3.621604125
C        5.644574934      1.554202437     -1.452429624
C        6.683374732      1.082003723     -0.377479492
H        7.615596551      1.669823291     -0.413535062
H        6.241290961      1.217794418      0.626280650
C        6.885029064     -0.422633299     -0.654892429
H        7.684271641     -0.590004412     -1.403350188
H        7.167893265     -0.993057846      0.247126203
C        5.540113460     -0.839396115     -1.215041809
C        5.023993348     -2.133524148     -1.358321432
H        5.612213315     -3.005657194     -1.052094535
C        3.736406695     -2.294877260     -1.894025102
H        3.311495156     -3.296722442     -2.017355328
C        2.975049998     -1.173332806     -2.253446066
H        1.962961103     -1.311898202     -2.646822572
C        3.483348619      0.137209733     -2.114818897
C        4.790137140      0.292578532     -1.604622098
C        2.579107546      1.323278302     -2.380897892
H        1.814289194      1.085572280     -3.137661527
H        3.141389547      2.213626248     -2.706538542
C        0.780055738      3.264092558     -1.052543210
C        0.820220618      4.005549043     -2.251356453
H        1.430327749      3.669883637     -3.094559013
C        0.073982966      5.187259840     -2.376189969
H        0.114707706      5.755189044     -3.312037733
C       -0.714576971      5.643706766     -1.309561775
H       -1.291908635      6.568737928     -1.409961825
C       -0.764602536      4.908922398     -0.113601612
H       -1.382460856      5.254446289      0.722081367
C       -0.030099690      3.722961291      0.011705313
H       -0.088064773      3.147949751      0.943537724
C       -0.605458680     -2.299179889     -1.479078156
C       -0.078276290     -3.206098066     -0.537690958
H        0.337921224     -2.848003631      0.410221134
C       -0.110813305     -4.572605616     -0.842268234
H        0.291211609     -5.293474730     -0.122089576
C       -0.661870906     -5.037986535     -2.058178153
C       -1.194864423     -4.140053129     -2.996849595
H       -1.627546561     -4.510749862     -3.932754947
C       -1.165890819     -2.764531610     -2.713348942
C       -1.287940846     -0.473306636     -2.548948625
C       -1.595916023      0.850095256     -2.922497766
H       -1.356895241      1.688555045     -2.259978100
C       -2.221143566      1.064675500     -4.157654194
H       -2.469967211      2.086806989     -4.463830476
C       -2.544190676     -0.013683369     -5.011936657
C       -2.245436539     -1.335032352     -4.644118032
H       -2.504999500     -2.165720831     -5.309989390
C       -1.613222461     -1.571863686     -3.412262010
H       -0.677387301     -6.113683305     -2.266518743
H       -3.036125733      0.185819316     -5.969890923
H       -3.135773912      1.981147503      5.411860207
H        3.853803306     -1.202671416      5.543570978


PCuCarb2-cation
Charge: 1
Multiplicity: 1
Cu       0.259463656      0.014435131     -0.063359303
N        0.342295493     -0.104077182      1.829658104
N       -0.805122760     -0.852617726     -1.373395078
P        1.670605158      1.615289201     -0.826813432
C        1.449651347     -0.426395922      2.616210717
C        2.615945029     -1.104897872      2.214582510
H        2.756664470     -1.427038482      1.176774817
C        3.596234278     -1.357995130      3.184452235
H        4.512165442     -1.885399172      2.900392046
C        3.414202751     -0.950061085      4.521640829
C        2.244682281     -0.275474766      4.927039547
H        2.115850955      0.025265359      5.971816620
C        1.260406074     -0.008026842      3.970566121
C       -0.559340353      0.549575397      2.673481164
C       -1.832978118      1.048238480      2.340011133
H       -2.224652513      0.962333126      1.320286554
C       -2.592450279      1.645234383      3.356252315
H       -3.586923118      2.039082470      3.126246328
C       -2.096629271      1.730722868      4.673015251
C       -0.826615718      1.220711798      5.011805767
H       -0.465525635      1.282446098      6.043419588
C       -0.051809198      0.632378913      4.007599760
C        2.940032593      2.173836548      0.416962417
H        2.376341548      2.568018562      1.277632081
H        3.469246332      1.267512475      0.749951152
C        4.982208293      2.866379222     -0.960682348
C        3.855937913      3.214091572     -0.182080518
C        3.535009458      4.583995017     -0.048442868
H        2.663544848      4.871895062      0.549326921
C        4.306264951      5.577812566     -0.664681763
H        4.036211734      6.631283017     -0.534084533
C        5.407838529      5.226016791     -1.460602842
H        5.999204904      5.999031089     -1.963170407
C        5.735280950      3.871715723     -1.606021005
C        6.863400048      3.262477443     -2.411894845
H        7.826212514      3.379058969     -1.877632323
H        6.988272975      3.737255482     -3.400036389
C        6.449506685      1.779188649     -2.504136851
H        7.298780370      1.086836240     -2.624404975
H        5.775817392      1.635383321     -3.368469801
C        5.643319844      1.504125826     -1.186483980
C        6.617606292      1.140619424     -0.013085005
H        7.533878172      1.752585749     -0.028767406
H        6.105468231      1.332576218      0.947613584
C        6.877513952     -0.372371975     -0.170039180
H        7.729716334     -0.567117340     -0.849208241
H        7.111999112     -0.871341067      0.785895187
C        5.587527773     -0.868957311     -0.789335501
C        5.122742264     -2.186838029     -0.886334324
H        5.717261081     -3.018110115     -0.492521840
C        3.881512669     -2.426410623     -1.497549314
H        3.503479828     -3.449669688     -1.594203815
C        3.112545969     -1.355768584     -1.976703550
H        2.141648591     -1.555553598     -2.442421387
C        3.571261155     -0.023026197     -1.887173037
C        4.833394066      0.210758192     -1.302232532
C        2.656775119      1.111124950     -2.306279270
H        1.945872825      0.790190071     -3.084683403
H        3.211273481      1.991333608     -2.670694209
C        0.704237725      3.092243701     -1.250982086
C        0.684722527      3.639713462     -2.551299903
H        1.281991532      3.198981260     -3.353900093
C       -0.102506745      4.767145260     -2.825139799
H       -0.105535530      5.190433067     -3.834778302
C       -0.877350881      5.352865398     -1.813268111
H       -1.487331801      6.235312144     -2.031900878
C       -0.870547486      4.807496602     -0.518443369
H       -1.474499889      5.260650532      0.274180756
C       -0.089912064      3.680023053     -0.237675664
H       -0.095348151      3.260754246      0.775253722
C       -0.615479817     -2.199617440     -1.694102749
C        0.043147017     -3.175853747     -0.921999770
H        0.492629145     -2.922826460      0.043695552
C        0.093173711     -4.485118163     -1.420352833
H        0.596450999     -5.264756260     -0.840412275
C       -0.509539259     -4.813000714     -2.651680261
C       -1.185622109     -3.841388037     -3.417642656
H       -1.663079707     -4.118847818     -4.362525395
C       -1.236107947     -2.529001363     -2.938741392
C       -1.549114168     -0.304693328     -2.420817036
C       -2.016461303      1.016889966     -2.542853995
H       -1.796452752      1.767219807     -1.777556462
C       -2.778586689      1.345263897     -3.673490932
H       -3.154255756      2.366379890     -3.790927891
C       -3.073281052      0.378089210     -4.654192053
C       -2.614809771     -0.948808213     -4.529866892
H       -2.862316758     -1.692895555     -5.293759724
C       -1.848183182     -1.291513535     -3.412544579
H       -0.460601973     -5.844445845     -3.015182136
H       -3.674328282      0.660415723     -5.524769810
H       -2.714034176      2.193128486      5.449520016
H        4.193025201     -1.166817322      5.259712127


PCuCarb2-anion
Charge: -1
Multiplicity: 1
Cu       0.469556012      0.204587943     -0.152797963
N        0.293660124     -0.030773050      1.819997234
N       -0.598203603     -0.946978040     -1.345871407
P        1.815124083      1.807417314     -0.855437756
C        1.254033884     -0.455777015      2.714229110
C        2.548917332     -0.953055625      2.434797177
H        2.893499454     -1.047454426      1.397837590
C        3.369308174     -1.332919566      3.502129648
H        4.374348545     -1.719249835      3.294580721
C        2.926877096     -1.235279278      4.846112298
C        1.643441627     -0.754884347      5.136836239
H        1.301590978     -0.686897234      6.177430987
C        0.796851293     -0.363084660      4.080100684
C       -0.794781326      0.337724819      2.585311302
C       -2.040327679      0.842003489      2.143114080
H       -2.233843650      0.971749148      1.071406365
C       -3.013077828      1.159653864      3.096417974
H       -3.983341552      1.547949212      2.763743133
C       -2.773885024      0.986261532      4.483798750
C       -1.545420953      0.486485541      4.934735549
H       -1.365145531      0.350630523      6.009010162
C       -0.547091860      0.158478989      3.994837753
C        3.251066726      2.259375378      0.282707271
H        2.779991514      2.552362312      1.234533824
H        3.791698650      1.316367912      0.461272311
C        5.189595904      3.090783008     -1.170074430
C        4.139064565      3.347323403     -0.257450166
C        3.868705071      4.698214693      0.062804599
H        3.056015794      4.920971876      0.763367534
C        4.603183612      5.752172102     -0.497946424
H        4.364521493      6.785246637     -0.220829099
C        5.625019890      5.489677330     -1.424877195
H        6.187622260      6.310852136     -1.883558391
C        5.905536650      4.157929280     -1.757087742
C        6.943540681      3.636529020     -2.731182470
H        7.955115216      3.671490473     -2.279586559
H        6.991174044      4.227302343     -3.663211044
C        6.485625733      2.180954616     -2.962658089
H        7.303964936      1.496314326     -3.244948841
H        5.732917801      2.153168868     -3.771795905
C        5.793230563      1.756323695     -1.621593400
C        6.859331886      1.236870364     -0.596544362
H        7.790038912      1.828629132     -0.627391268
H        6.440762321      1.323845613      0.422377984
C        7.056914464     -0.253403792     -0.947651366
H        7.840302103     -0.383712464     -1.720967121
H        7.362209048     -0.862891253     -0.078533277
C        5.697804541     -0.647326810     -1.491458290
C        5.171926031     -1.933621912     -1.668355767
H        5.763322846     -2.819403997     -1.410068447
C        3.865509213     -2.068526304     -2.166097373
H        3.429562433     -3.063912401     -2.304999266
C        3.097513757     -0.932448872     -2.459839608
H        2.066394438     -1.050862246     -2.809354587
C        3.617800745      0.371117534     -2.293194233
C        4.939408404      0.499667357     -1.814019652
C        2.714090928      1.569223361     -2.474519709
H        1.945613192      1.378554360     -3.240554220
H        3.278512906      2.476325537     -2.746388825
C        0.928353014      3.405169829     -1.028837889
C        1.011095272      4.249580169     -2.156046164
H        1.661580871      3.990729369     -2.996779859
C        0.258951563      5.433975715     -2.216210760
H        0.331875641      6.076514267     -3.101318934
C       -0.576324354      5.798142244     -1.149461465
H       -1.159097245      6.724631695     -1.197629229
C       -0.667256143      4.964403510     -0.021679091
H       -1.323829086      5.233803649      0.813198666
C        0.069365001      3.773939509      0.032852850
H       -0.027022509      3.113638550      0.903256736
C       -0.870933389     -2.290786031     -1.147689138
C       -0.551504869     -3.089135287     -0.025671430
H       -0.032294658     -2.647429777      0.831443957
C       -0.920851342     -4.437737269     -0.036452314
H       -0.680871891     -5.065356744      0.830611463
C       -1.599384105     -5.012815433     -1.141991362
C       -1.917571675     -4.233439789     -2.260697428
H       -2.441406628     -4.678625487     -3.116156320
C       -1.556927265     -2.870034887     -2.274340219
C       -1.107138118     -0.643299910     -2.593985853
C       -1.105206162      0.603598760     -3.261544740
H       -0.674505449      1.486810495     -2.776382890
C       -1.677579594      0.690198540     -4.535670556
H       -1.678951976      1.654498245     -5.058817392
C       -2.262174334     -0.439785347     -5.161015361
C       -2.284025885     -1.678127764     -4.506002493
H       -2.742883000     -2.550246637     -4.988476682
C       -1.712013581     -1.791810893     -3.222770716
H       -1.877060332     -6.073021874     -1.115922740
H       -2.702381335     -0.339782158     -6.159528837
H       -3.558389376      1.245035527      5.204416147
H        3.593783071     -1.544209702      5.659218013


PCu-tBu2Carb2
Charge: 0
Multiplicity: 2
Cu       0.379221117      0.101018878      0.017064908
N        0.236210965     -0.025249163      1.935837271
N       -0.613931865     -0.894079888     -1.303923963
P        1.777706938      1.705040318     -0.757907236
C        1.222029021     -0.333292765      2.866811396
C        2.501556325     -0.877052022      2.638919097
H        2.839510084     -1.113688975      1.623440128
C        3.327794102     -1.125094862      3.739150037
H        4.321031223     -1.548464178      3.554861414
C        2.925795080     -0.858376299      5.078218249
C        1.638533321     -0.325016962      5.292061421
H        1.286231980     -0.114293819      6.305782464
C        0.790817298     -0.062558805      4.203660239
C       -0.841008172      0.459211021      2.673454263
C       -2.090228966      0.901234893      2.204172999
H       -2.318958953      0.900061178      1.131968345
C       -3.043798431      1.334601956      3.136263160
H       -4.011791152      1.672363093      2.757401354
C       -2.796145066      1.339939237      4.533200608
C       -1.534653181      0.891304882      4.988738609
H       -1.312667030      0.876685832      6.062685315
C       -0.562262998      0.457691224      4.078040439
C        3.234032361      2.151807206      0.334425204
H        2.796786959      2.475802327      1.292122252
H        3.776285050      1.211224280      0.519234008
C        5.117612320      2.925248969     -1.215387317
C        4.106584260      3.220451027     -0.272888240
C        3.855552098      4.579857107      0.020550069
H        3.073182057      4.829474249      0.746047844
C        4.576558217      5.610120231     -0.598085123
H        4.358348274      6.652735410     -0.341581798
C        5.558629168      5.310845626     -1.555498002
H        6.109140727      6.113676305     -2.058533366
C        5.817814364      3.968557370     -1.860273405
C        6.815275377      3.410279077     -2.855161030
H        7.841955442      3.452829161     -2.440944363
H        6.832754631      3.971202198     -3.805944377
C        6.341490286      1.951015133     -3.024100338
H        7.145047526      1.253101251     -3.314107462
H        5.559552582      1.902766338     -3.804047276
C        5.697976355      1.574073182     -1.644520962
C        6.800367396      1.085560030     -0.642473040
H        7.729914331      1.673265870     -0.726493157
H        6.421198668      1.207453892      0.388412926
C        6.982198520     -0.415236920     -0.953028117
H        7.732518412     -0.572098816     -1.752904929
H        7.321517555     -0.998248959     -0.078806134
C        5.603602355     -0.823046309     -1.432435187
C        5.074268470     -2.113962037     -1.555081011
H        5.676503400     -2.991030464     -1.293274271
C        3.754974024     -2.265348006     -2.010612133
H        3.318036074     -3.264411368     -2.114471105
C        2.977964019     -1.138166069     -2.313980983
H        1.942577401     -1.269589885     -2.644371211
C        3.499084015      0.169243055     -2.195179103
C        4.834852278      0.314859934     -1.763327075
C        2.586326287      1.361756157     -2.392961216
H        1.780713194      1.140054173     -3.111319332
H        3.135339216      2.254637988     -2.733167153
C        0.868694197      3.281626033     -0.933622129
C        0.912498960      4.091086246     -2.087525400
H        1.527650050      3.804754257     -2.945271449
C        0.163924824      5.276371315     -2.148378138
H        0.206362193      5.896614677     -3.050463419
C       -0.629526189      5.670060667     -1.060370134
H       -1.209529325      6.597602549     -1.110852056
C       -0.682170859      4.868710626      0.091918088
H       -1.304719316      5.164329146      0.943192828
C        0.053850135      3.678350217      0.151701888
H       -0.006901001      3.048222353      1.047043863
C       -0.610201165     -2.284875176     -1.371480318
C       -0.144973928     -3.203540109     -0.409729244
H        0.288991104     -2.853900001      0.533368862
C       -0.259994837     -4.569166140     -0.682900065
H        0.099874797     -5.278271591      0.070471063
C       -0.829094276     -5.067513522     -1.889219401
C       -1.292709110     -4.136172147     -2.840562088
H       -1.742302334     -4.476862281     -3.777448182
C       -1.184744251     -2.757619375     -2.592182163
C       -1.182397879     -0.460834007     -2.497592259
C       -1.421245205      0.856064853     -2.927094210
H       -1.149759284      1.709850010     -2.297428318
C       -2.021511067      1.059840957     -4.177976092
H       -2.200304184      2.090413120     -4.496785275
C       -2.403996149     -0.012711896     -5.024163322
C       -2.164920218     -1.331978295     -4.575476578
H       -2.454861196     -2.184761190     -5.200483594
C       -1.559889115     -1.563089050     -3.332714392
C        3.899231447     -1.166223047      6.236273445
C       -3.853402051      1.805972940      5.558281499
C       -0.923195220     -6.592522448     -2.106659920
C       -3.069703245      0.214787754     -6.398975340
C        0.498972870     -7.211401591     -2.057191372
H        0.990211285     -7.026951569     -1.085711903
H        0.445601111     -8.305980388     -2.206833173
H        1.139783235     -6.784357667     -2.849227366
C       -1.793244111     -7.222351326     -0.987019288
H       -2.816102457     -6.806300531     -1.004367306
H       -1.863256907     -8.317361403     -1.125884923
H       -1.366733069     -7.034061594      0.013541117
C       -1.556972290     -6.949425514     -3.468053061
H       -0.966504145     -6.549455357     -4.311547309
H       -1.601805245     -8.047571496     -3.579370258
H       -2.587104178     -6.561271356     -3.553865503
C       -2.196632223     -0.427223843     -7.509146345
H       -1.193132239      0.032848149     -7.534135682
H       -2.069786320     -1.512419270     -7.351352569
H       -2.667461331     -0.281699042     -8.499097804
C       -4.473571328     -0.446334021     -6.408115289
H       -4.959889453     -0.300961094     -7.390594766
H       -4.412126441     -1.532100959     -6.217870247
H       -5.121884368     -0.000266176     -5.633012439
C       -3.240716399      1.713188060     -6.726966278
H       -3.717643215      1.821463017     -7.717509358
H       -3.882592526      2.223121249     -5.987405618
H       -2.269796270      2.237391043     -6.761633738
C       -4.193934490      0.633669118      6.516282294
H       -4.945478369      0.953385841      7.261428420
H       -4.606851497     -0.224151016      5.956347676
H       -3.301502460      0.283015105      7.063551584
C       -3.288137030      2.991407238      6.383858333
H       -4.029945106      3.325443497      7.132808715
H       -2.367346921      2.710030465      6.924460519
H       -3.049665420      3.847646190      5.728240531
C       -5.160772545      2.270070384      4.881033576
H       -4.987783444      3.122644254      4.200474062
H       -5.632552584      1.456268272      4.302721161
H       -5.880741476      2.594805294      5.653169330
C        3.296052993     -0.817298915      7.613435539
H        2.379825979     -1.398782160      7.816861857
H        4.026620286     -1.052299123      8.408129589
H        3.048386398      0.255865138      7.691132518
C        5.198489654     -0.338082878      6.052466373
H        5.910076417     -0.556878090      6.870238372
H        5.700021625     -0.573474147      5.097329485
H        4.978792194      0.744486242      6.064173361
C        4.249837304     -2.677378112      6.230524463
H        4.956196325     -2.909499067      7.049221464
H        3.342418445     -3.290855414      6.371733295
H        4.721572362     -2.983019249      5.280668235


PNCu-tBu2Carb
Charge: 0
Multiplicity: 2
Cu       0.021548098     -0.100798741     -0.153180938
P       -0.736531121     -0.591856177     -2.292911261
N        0.401868845      1.772763893     -0.446630890
N       -0.340777977     -1.575961816      0.999252808
C        1.588429232      3.785069922     -0.483980220
C       -0.008343009      2.528814245     -1.550001967
C        0.686865190      3.778011756     -1.614800251
C        2.506970867      4.736974066     -0.009981870
C        1.388239891      2.537819255      0.186646107
C       -1.672672133     -3.027489189      2.251369789
C       -0.600816207     -3.803662035      1.647082180
C        0.434498972      4.702248926     -2.639656241
C        0.174226847     -2.865270961      0.894288913
C       -1.173985019      3.160069257     -3.572001994
C        2.823884009     -1.241183121      2.728027254
C        1.639843035     -4.661969012      0.218422143
C       -0.240312089     -5.158364789      1.672398019
C       -0.960557780      2.214360190     -2.550207823
C       -1.464875869     -1.683078933      1.813677761
C        2.138103103      2.245438770      1.354334975
C        0.887233922     -5.614166850      0.953783253
C       -0.504648825      4.406087999     -3.646118031
C        3.048734068      3.222356065      1.793743125
C        3.259155051      4.468721948      1.144635790
C        2.006312038      0.976976033      2.142786851
C        1.909348774     -1.333890212      3.790262209
C        2.887319131     -0.107981264      1.898056132
C       -2.346695249     -0.665283754      2.224891876
C       -1.759192084      0.931998084     -2.549690817
C       -2.748267226     -3.341301881      3.100049973
C        1.081573208      0.908504201      3.218088779
C       -0.775188048      5.427330768     -4.773714843
C        1.302944985     -3.302017879      0.181320997
C        1.047302102     -0.246153147      4.016550043
C       -3.639600155     -2.333705006      3.519836760
C        1.514738125     -7.552133000      2.454256875
C        1.258240091     -7.113127025      0.988522152
C        0.159163816      2.071373852      3.519871156
C        3.909340849     -0.042472824      0.781167222
C        1.825993832     -2.580984772      4.643204916
C        4.280544930      5.468098054      1.727828807
C       -3.413539867     -1.004547755      3.061678802
C        3.842668220      5.878153800      3.158999260
C       -1.971375227     -1.958237873     -2.615335784
C        4.391795980      6.746807779      0.870470116
C        0.087035899     -7.946794980      0.404268134
C       -4.924846806     -4.107954829      4.847468922
C        2.526831948     -7.422983059      0.165531935
C       -4.836241897     -2.618520902      4.452757199
C       -0.153168767     -0.421917254     -5.090034247
C       -1.307428175     -3.347913951     -2.627848180
C       -3.131661964     -1.905599024     -1.603627202
C        5.681897833      4.805968196      1.793845785
C       -1.312751169      6.744888982     -4.155244754
C        1.739525741      0.130571840     -3.466706835
C       -1.812959138      4.914845886     -5.794715248
C        0.472690753     -0.710988793     -3.713074828
C        0.544194770      5.723195884     -5.533482136
C       -6.156406839     -2.227676936      3.737620186
C       -4.690659944     -1.780382987      5.750522068
H        2.620669891      5.680844241     -0.550183998
H        0.979265254      5.652923262     -2.651278032
H       -1.911663925      2.901785250     -4.338354899
H        3.507792156     -2.077250894      2.534898196
H        2.521226902     -4.986701806     -0.341609844
H       -0.843609079     -5.864516902      2.254865005
H        3.623714783      2.992042251      2.698646804
H       -2.196920096      0.370048888      1.899602917
H       -2.347087899      0.842350166     -3.479910865
H       -2.476116129      0.928364753     -1.705655222
H       -2.882814246     -4.374677096      3.431339802
H        1.912883149     -2.595918154     -0.393213093
H        0.324925944     -0.297730996      4.841183883
H        1.777361914     -8.625786013      2.491250069
H        0.623128965     -7.400395128      3.086797258
H        2.348018192     -6.977015758      2.895341988
H       -0.393889910      2.391023898      2.619145860
H        0.728188112      2.953239800      3.868452910
H       -0.571167993      1.804390171      4.301219885
H        3.440885101      0.227042970     -0.182276162
H        4.422726919     -1.011004776      0.658600775
H        4.675893782      0.728447938      0.980364884
H        2.770531829     -3.151142036      4.617665234
H        1.025305262     -3.249807135      4.273620117
H        1.592366840     -2.337797134      5.694744140
H       -4.094939185     -0.207033190      3.378831131
H        2.851554158      6.365850961      3.139677941
H        4.568523189      6.589755909      3.594895790
H        3.779897214      5.003015811      3.829210184
H       -2.377585971     -1.748999072     -3.624705932
H        4.719220169      6.519618227     -0.159793008
H        5.135953074      7.430087264      1.317668813
H        3.429802013      7.286526768      0.816673957
H       -0.111097059     -7.663027914     -0.644883971
H       -0.843780003     -7.796410215      0.978633945
H        0.331942834     -9.024885144      0.430653970
H       -5.057724801     -4.757224092      3.964040843
H       -5.791904787     -4.263292164      5.514406884
H       -4.022073066     -4.441966217      5.389122053
H        2.396534221     -7.165250984     -0.900614169
H        2.751621151     -8.503008953      0.224446826
H        3.406181128     -6.875949782      0.548782737
H        0.581902883     -0.643983841     -5.885371777
H       -0.433341132      0.641350126     -5.183147747
H       -1.048775861     -1.036509003     -5.283360159
H       -0.834377052     -3.574536224     -1.657672075
H       -0.540475183     -3.440215163     -3.415838084
H       -2.075489263     -4.118265848     -2.820364980
H       -2.770890082     -2.052821956     -0.571344738
H       -3.851245124     -2.712984862     -1.830539994
H       -3.681654929     -0.950759005     -1.643918229
H        6.023505031      4.510425877      0.786148896
H        5.677244778      3.904391983      2.430813794
H        6.420311237      5.513514162      2.214648063
H       -1.498107142      7.493638806     -4.947477072
H       -0.593457997      7.178495762     -3.438666261
H       -2.261697212      6.567191262     -3.618388084
H        2.491994093     -0.099581104     -4.242906140
H        2.186062966     -0.089316124     -2.481936021
H        1.522375211      1.210757017     -3.507539209
H       -1.966949189      5.675951998     -6.580524941
H       -2.791722203      4.718784127     -5.322718776
H       -1.476185975      3.985923909     -6.288612779
H        0.769345931     -1.776370765     -3.679881127
H        0.367785067      6.463353986     -6.335732838
H        0.947154249      4.803391103     -5.993723994
H        1.317297860      6.132441989     -4.859873895
H       -6.291880977     -2.818350931      2.814448778
H       -6.170905766     -1.158781227      3.462883000
H       -7.021405262     -2.418560166      4.399714059
H       -4.658064213     -0.698390141      5.534066877
H       -3.763668936     -2.048884877      6.288746131
H       -5.547177243     -1.967320142      6.424441995


Et-Radical
Charge: 0
Multiplicity: 2
O        0.930531953     -1.350446367     -0.534996613
N       -0.810235832     -0.456258998      0.667644803
C        0.293536963     -0.344493046     -0.163136012
C        0.721772579      1.018977981     -0.584479280
C       -1.456269728      0.662332759      1.417065572
C       -2.091865152     -0.019421375      2.647830494
C       -2.204455912     -1.464379471      2.213598080
C       -2.917864558     -2.522577407      2.780440768
C       -2.821245460     -3.802195940      2.201529682
C       -2.011762185     -4.005780536      1.071710805
C       -1.283641165     -2.952740160      0.492097312
C       -1.396165823     -1.680435958      1.077238164
C        2.226519511      1.143531701     -0.747425481
C        2.893557899      2.526564559     -0.741724364
C       -0.264586406      1.951835793     -1.121929413
C       -0.127065401      3.368549375     -1.061086454
C       -1.097935910      4.223941187     -1.587941597
C       -2.235755932      3.683189502     -2.207467230
C       -2.412580512      2.292751120     -2.293077244
C       -1.442510496      1.447979828     -1.751322198
H       -0.707326012      1.425402297      1.670341805
H       -2.232319127      1.126744005      0.784392947
H       -3.061955815      0.434649600      2.907321421
H       -1.436484413      0.064764536      3.535754106
H       -3.541853346     -2.359516995      3.666333291
H       -3.377066281     -4.640729090      2.633876995
H       -1.943995116     -5.004376157      0.626457727
H       -0.653083771     -3.113383934     -0.382880853
H        2.697999222      0.507285101      0.023005238
H        2.476732026      0.641930894     -1.707940855
H        0.731231731      3.813197541     -0.555864296
H       -0.979703776      5.308852833     -1.511094802
H       -3.297111051      1.879373921     -2.785767727
H       -1.581968643      0.365457680     -1.840048680
H        3.986596737      2.392146229     -0.815798662
H        2.687708650      3.082994770      0.190412646
H        2.580762604      3.149999543     -1.596279165
Cl      -3.448051446      4.752471028     -2.873505812


Et-RadicalDimer
Charge: 0
Multiplicity: 1
O        1.191791000     -1.426909000     -0.504045000
N       -0.657690000     -0.493753000      0.400342000
C        0.384494000     -0.487609000     -0.508848000
C        0.665280000      0.723556000     -1.455971000
C       -1.601537000      0.597142000      0.799377000
C       -1.869045000      0.334299000      2.291178000
C       -1.646491000     -1.156451000      2.395320000
C       -2.040965000     -2.059867000      3.385304000
C       -1.680983000     -3.413664000      3.259137000
C       -0.932469000     -3.840818000      2.150362000
C       -0.524496000     -2.941944000      1.149326000
C       -0.893768000     -1.594224000      1.286360000
C        1.740248000      1.573176000     -0.691891000
C        1.340899000      2.216423000      0.644442000
C       -0.557437000      1.578336000     -1.826394000
C       -0.461923000      2.983552000     -1.917247000
C       -1.548919000      3.780759000     -2.304314000
C       -2.768017000      3.167601000     -2.612162000
C       -2.902196000      1.774205000     -2.540198000
C       -1.803454000      0.998022000     -2.153705000
H       -1.177045000      1.583485000      0.592630000
H       -2.535188000      0.489043000      0.222632000
H       -2.882894000      0.651968000      2.583368000
H       -1.148752000      0.880143000      2.931176000
H       -2.623421000     -1.716237000      4.247640000
H       -1.987107000     -4.134715000      4.024541000
H       -0.657158000     -4.897008000      2.055847000
H        0.057263000     -3.280794000      0.292578000
H        2.593314000      0.909405000     -0.495144000
H        2.121518000      2.352184000     -1.375422000
H        0.480123000      3.491848000     -1.696068000
H       -1.444353000      4.867616000     -2.370055000
H       -3.855484000      1.299878000     -2.790010000
H       -1.904449000     -0.088392000     -2.124911000
H        2.206172000      2.776031000      1.041401000
H        1.074171000      1.456061000      1.397330000
H        0.502385000      2.927293000      0.553969000
Cl      -4.136393000      4.150595000     -3.095446000
O       -0.407011000     -1.482835000     -2.857463000
N        1.488817000     -2.298424000     -3.780373000
C        0.784778000     -1.295929000     -3.139115000
C        1.398193000      0.113749000     -2.861499000
C        2.813164000     -2.259019000     -4.476404000
C        2.648381000     -3.241315000     -5.649254000
C        1.600624000     -4.192706000     -5.120397000
C        1.247865000     -5.475052000     -5.547917000
C        0.204229000     -6.152215000     -4.891587000
C       -0.468953000     -5.538441000     -3.822989000
C       -0.128941000     -4.246172000     -3.386675000
C        0.915580000     -3.582769000     -4.049800000
C        0.913273000      0.993220000     -4.066917000
C        1.409886000      0.632949000     -5.475733000
C        2.927902000      0.158080000     -2.717494000
C        3.679127000      1.223871000     -3.256986000
C        5.068739000      1.315729000     -3.090863000
C        5.735049000      0.321124000     -2.367114000
C        5.024610000     -0.751832000     -1.811678000
C        3.637657000     -0.821082000     -1.986868000
H        3.070241000     -1.241496000     -4.783354000
H        3.589729000     -2.623587000     -3.783006000
H        3.601895000     -3.730025000     -5.906486000
H        2.280437000     -2.725152000     -6.557579000
H        1.778000000     -5.945817000     -6.383269000
H       -0.081253000     -7.159290000     -5.212302000
H       -1.277408000     -6.073087000     -3.312569000
H       -0.657443000     -3.775422000     -2.558283000
H       -0.183948000      0.939453000     -4.082693000
H        1.154785000      2.048598000     -3.850642000
H        3.186753000      2.023186000     -3.817416000
H        5.624219000      2.155320000     -3.517824000
H        5.550151000     -1.524456000     -1.242976000
H        3.085148000     -1.642262000     -1.528263000
H        0.978317000      1.347942000     -6.197175000
H        1.076963000     -0.373929000     -5.778501000
H        2.507402000      0.682099000     -5.579830000
Cl       7.471635000      0.419779000     -2.150267000


Et-Radical-cation
Charge: 1
Multiplicity: 1
O        0.364706917     -0.676414488     -1.125699124
N       -0.923407215     -0.397437917      0.796214723
C       -0.142367715      0.008940671     -0.210228079
C        0.304744684      1.426972400     -0.375721291
C       -1.495400582      0.530571180      1.826010156
C       -1.949668890     -0.404412838      2.970088741
C       -1.972662413     -1.772903875      2.323578321
C       -2.474130470     -2.984546382      2.806495236
C       -2.331404860     -4.141881398      2.020411525
C       -1.691397469     -4.085190781      0.770870596
C       -1.181857590     -2.876487627      0.268965586
C       -1.340221272     -1.736771903      1.068860068
C        1.673436509      1.739403925      0.147493523
C        2.795468416      1.516321587     -0.912240630
C       -0.471189026      2.317609784     -1.166122745
C       -0.022918020      3.649826588     -1.452025358
C       -0.800469737      4.516244123     -2.202471409
C       -2.048692100      4.069642468     -2.695807001
C       -2.523768546      2.762717839     -2.440471348
C       -1.744527482      1.903368461     -1.684191798
H       -0.734183559      1.261170524      2.137033602
H       -2.349920214      1.065491460      1.379215111
H       -2.932440749     -0.100648664      3.364635378
H       -1.232360982     -0.384220253      3.810933212
H       -2.967864994     -3.033037926      3.782287917
H       -2.723176303     -5.096501325      2.385562203
H       -1.589109473     -4.995386557      0.171277494
H       -0.688482782     -2.828111033     -0.703033707
H        1.702171279      2.793271662      0.473765740
H        1.882530205      1.103707168      1.023624079
H        0.936881100      4.000348913     -1.065849575
H       -0.464090681      5.533880026     -2.414639066
H       -3.489763672      2.444563792     -2.838884381
H       -2.101891221      0.885827931     -1.498194457
H        3.761659952      1.774693665     -0.449435413
H        2.636967135      2.157681219     -1.794125505
H        2.814168589      0.464253383     -1.233027077
Cl      -3.011253463      5.142203081     -3.626709199


Et-Radical-anion
Charge: -1
Multiplicity: 1
O        1.249647501     -1.166231353     -0.018403760
N       -0.808541495     -0.359199304      0.645878377
C        0.420154489     -0.211918417     -0.104506066
C        0.642078693      1.011919410     -0.803368368
C       -1.408523610      0.732507039      1.456024221
C       -2.105301700      0.021584817      2.643842880
C       -2.153168655     -1.426773404      2.201093958
C       -2.816230090     -2.519980485      2.759277180
C       -2.655536396     -3.797323682      2.183005634
C       -1.824979002     -3.949978436      1.059002621
C       -1.150184109     -2.859455226      0.486246518
C       -1.322364055     -1.585407783      1.065587848
C        2.101579062      1.314726654     -1.117404269
C        2.863752271      2.047632852      0.009367648
C       -0.382744578      1.910361927     -1.290896308
C       -0.073606947      3.258952460     -1.678596709
C       -1.022456994      4.134315424     -2.214766551
C       -2.344256239      3.701422184     -2.396414337
C       -2.703201553      2.386252195     -2.056067488
C       -1.745634283      1.519491132     -1.525991993
H       -0.618087980      1.434904905      1.764511077
H       -2.141635737      1.299401714      0.851843230
H       -3.105033544      0.444983822      2.842997098
H       -1.517621046      0.120927998      3.577645517
H       -3.451453092     -2.388156804      3.644236274
H       -3.171328943     -4.664307042      2.610384496
H       -1.698622732     -4.943621387      0.612079666
H       -0.502398548     -2.989490624     -0.383306621
H        2.613476382      0.354480257     -1.310824040
H        2.176306398      1.909288370     -2.049138323
H        0.944085352      3.636906756     -1.537063576
H       -0.738178005      5.156893862     -2.483602168
H       -3.726134469      2.035449106     -2.228231421
H       -2.039571612      0.485607814     -1.316537026
H        3.920114305      2.235624852     -0.266663720
H        2.855920821      1.442963962      0.934265914
H        2.398377694      3.022650959      0.245868452
Cl      -3.554466705      4.804941765     -3.064410838


iPr-Radical
Charge: 0
Multiplicity: 2
N       -1.890182000     -0.255027000      0.442596000
O       -0.834997000     -0.877097000     -1.500716000
C       -1.409249000      2.246105000     -1.994830000
C       -1.154509000      0.007480000     -0.687908000
C       -0.707285000      1.424307000     -0.924791000
C       -2.345461000      0.784331000      1.414413000
C       -2.732769000     -0.013319000      2.678105000
C       -2.910867000     -1.422859000      2.156895000
C       -3.457962000     -2.546246000      2.780583000
C       -3.464753000     -3.775305000      2.094950000
C       -2.920422000     -3.866012000      0.803991000
C       -2.362768000     -2.746040000      0.162574000
C       -2.371839000     -1.526302000      0.857935000
H       -0.634768000      2.857028000     -2.496523000
C        0.432116000      1.909901000     -0.211804000
C        0.941530000      3.236222000     -0.397346000
C        2.041864000      3.705927000      0.316058000
C        2.682010000      2.862312000      1.241909000
C        2.226230000      1.547191000      1.448626000
C        1.125239000      1.083859000      0.733988000
H       -1.547365000      1.518230000      1.590177000
H       -3.221423000      1.307239000      0.993834000
H       -3.642118000      0.393168000      3.150204000
H       -1.926029000      0.018560000      3.435701000
H       -3.873599000     -2.471714000      3.791252000
H       -3.894844000     -4.663067000      2.570387000
H       -2.930225000     -4.826783000      0.277670000
H       -1.939081000     -2.813747000     -0.839018000
C       -2.094483000      1.400767000     -3.083813000
C       -2.423238000      3.232508000     -1.358468000
H        0.460936000      3.910949000     -1.110904000
H        2.408322000      4.724423000      0.160707000
Cl       4.058810000      3.452491000      2.142443000
H        2.739583000      0.895527000      2.161576000
H        0.795011000      0.052831000      0.895447000
H       -3.272490000      2.688960000     -0.908270000
H       -2.828120000      3.909059000     -2.132297000
H       -1.955023000      3.847703000     -0.571279000
H       -2.906829000      0.780974000     -2.663816000
H       -1.380580000      0.726643000     -3.582581000
H       -2.539273000      2.069022000     -3.841557000


iPr-RadicalDimer
Charge: 0
Multiplicity: 1
O        1.196041000     -1.493566000     -0.532520000
N       -0.505094000     -0.501243000      0.568791000
C        0.418669000     -0.534955000     -0.465604000
C        0.611631000      0.671088000     -1.440417000
C       -1.447712000      0.573913000      1.004800000
C       -1.496609000      0.426309000      2.533472000
C       -1.223742000     -1.049956000      2.707578000
C       -1.470460000     -1.891354000      3.794963000
C       -1.099796000     -3.245685000      3.710650000
C       -0.488772000     -3.734901000      2.545137000
C       -0.229792000     -2.898504000      1.444498000
C       -0.606677000     -1.549320000      1.540953000
C        1.583563000      1.699201000     -0.661681000
C        0.928474000      2.787181000      0.231065000
C       -0.685414000      1.371639000     -1.870928000
C       -0.671878000      2.710203000     -2.324889000
C       -1.828581000      3.360173000     -2.776201000
C       -3.045293000      2.669404000     -2.763712000
C       -3.106315000      1.344158000     -2.313768000
C       -1.933751000      0.711143000     -1.884026000
H       -1.123528000      1.556525000      0.656814000
H       -2.443907000      0.363639000      0.579375000
H       -2.466414000      0.749915000      2.943939000
H       -0.704898000      1.027878000      3.022713000
H       -1.948747000     -1.500111000      4.699953000
H       -1.292896000     -3.919150000      4.552659000
H       -0.206311000     -4.791532000      2.483055000
H        0.244245000     -3.285478000      0.543446000
H        2.122447000      2.235794000     -1.460302000
H        0.261619000      3.278424000     -2.345212000
H       -1.782318000      4.393070000     -3.130892000
H       -4.057936000      0.804954000     -2.312861000
H       -1.990100000     -0.333485000     -1.579906000
H        1.691186000      3.560899000      0.428725000
H        0.641201000      2.378253000      1.213885000
H        0.052808000      3.290367000     -0.202436000
Cl      -4.503447000      3.470509000     -3.315191000
O       -0.449335000     -1.508259000     -2.794411000
N        1.325419000     -2.294806000     -3.943713000
C        0.721383000     -1.331094000     -3.149880000
C        1.411095000      0.036391000     -2.839191000
C        2.645384000     -2.304752000     -4.644668000
C        2.372926000     -3.099895000     -5.931379000
C        1.265642000     -4.028119000     -5.487372000
C        0.810913000     -5.223801000     -6.048296000
C       -0.262207000     -5.900156000     -5.440171000
C       -0.862396000     -5.370823000     -4.286856000
C       -0.420059000     -4.164615000     -3.715241000
C        0.652836000     -3.500097000     -4.331090000
C        1.116011000      0.962230000     -4.128517000
C        2.133904000      0.916833000     -5.299911000
C        2.921998000     -0.040166000     -2.569445000
C        3.751263000      1.089265000     -2.760592000
C        5.123705000      1.069961000     -2.478804000
C        5.703396000     -0.112064000     -2.004236000
C        4.921101000     -1.256825000     -1.805013000
C        3.549014000     -1.206553000     -2.079412000
H        3.019660000     -1.292435000     -4.809505000
H        3.372060000     -2.851058000     -4.019735000
H        3.275439000     -3.622873000     -6.286571000
H        2.023756000     -2.437535000     -6.748755000
H        1.285485000     -5.628750000     -6.948752000
H       -0.625419000     -6.842322000     -5.863164000
H       -1.693003000     -5.905821000     -3.813738000
H       -0.889097000     -3.760977000     -2.819323000
H        1.135558000      1.996612000     -3.744729000
H        3.330332000      2.027291000     -3.131747000
H        5.734338000      1.964078000     -2.631637000
H        5.376023000     -2.175812000     -1.425283000
H        2.945488000     -2.090081000     -1.871634000
H        1.938139000      1.792486000     -5.944152000
H        1.978566000      0.026330000     -5.930621000
H        3.192072000      0.953469000     -5.005708000
Cl       7.420495000     -0.159528000     -1.655548000
C        2.632716000      1.034369000      0.262879000
H        2.144277000      0.652819000      1.176782000
H        3.172141000      0.196730000     -0.190198000
H        3.364588000      1.799396000      0.573761000
C       -0.252816000      0.730347000     -4.813482000
H       -0.427111000      1.547805000     -5.534465000
H       -0.236320000     -0.214026000     -5.385076000
H       -1.106461000      0.686201000     -4.129980000


Carbazol radical
Charge: 0
Multiplicity: 2
N       -1.068725334      1.328118186      0.915454765
C        1.096119959      2.557664946      0.769183827
C        2.416495054      2.500319524      0.293776099
C        2.883704418      1.371824956     -0.407191628
C        2.042867619      0.259136371     -0.654550195
C        0.731416702      0.301373428     -0.187883850
C        0.251482469      1.454457425      0.526786224
C       -0.413385848     -0.611938917     -0.232750677
C       -1.465206811      0.085543934      0.458220050
C       -0.638469958     -1.881849634     -0.757662504
C       -1.919583345     -2.462392274     -0.593468157
C       -2.950293588     -1.781034862      0.081416736
C       -2.738426160     -0.499679400      0.615454575
H        0.724063771      3.430769460      1.314478949
H        3.093057415      3.343239544      0.470441082
H        2.427039654     -0.609486812     -1.200872549
H        0.149904242     -2.429816526     -1.285520532
H       -3.929450150     -2.258990403      0.191969672
H       -3.533807835      0.037386946      1.141543545
H       -2.110922212     -3.461602576     -0.998483832
H        3.917380543      1.352748942     -0.768441815


Carbazol anion
Charge: -1
Multiplicity: 1
N       -1.088623000      1.352183000      0.933834000
C        1.104326000      2.559322000      0.767469000
C        2.416096000      2.488808000      0.288547000
C        2.888865000      1.351515000     -0.418682000
C        2.038143000      0.262268000     -0.651475000
C        0.711348000      0.307185000     -0.177938000
C        0.223846000      1.468924000      0.543384000
C       -0.415119000     -0.591446000     -0.222131000
C       -1.474061000      0.115138000      0.475386000
C       -0.640513000     -1.876834000     -0.754191000
C       -1.900375000     -2.471469000     -0.604319000
C       -2.938916000     -1.782710000      0.076148000
C       -2.741994000     -0.506928000      0.612766000
H        0.753044000      3.444817000      1.311718000
H        3.098396000      3.331451000      0.463244000
H        2.406855000     -0.616730000     -1.197924000
H        0.161747000     -2.412279000     -1.280225000
H       -3.919051000     -2.266249000      0.184237000
H       -3.554217000      0.012685000      1.136008000
H       -2.087691000     -3.472760000     -1.010729000
H        3.923154000      1.328901000     -0.783229000


PCuCarb2-R(O-bound)
Charge: 0
Multiplicity: 1
Cu      -0.758371336      0.189529481     -0.865609862
N       -0.710366920      0.777006634      1.000213171
N       -1.643765483     -0.319508214     -2.539572156
P        1.226957546      1.249481056     -1.611779643
C        0.304864938      0.422519310      1.887549767
C        1.149752228     -0.706715070      1.837702527
H        1.050958635     -1.437871491      1.031162779
C        2.111298996     -0.865398388      2.843155569
H        2.771397700     -1.739940751      2.816521004
C        2.246146416      0.076100074      3.891097298
H        3.005848993     -0.080074298      4.665587055
C        1.416847695      1.204561266      3.944113710
H        1.525337087      1.935025440      4.754893218
C        0.447816358      1.388696400      2.939978349
C       -1.210999036      1.989909128      1.471143706
C       -2.269323295      2.761325158      0.948361978
H       -2.822441725      2.422276342      0.066605206
C       -2.616884776      3.954357858      1.592675609
H       -3.437745214      4.560567623      1.192453750
C       -1.940199292      4.384722890      2.757404657
H       -2.237591615      5.321268262      3.241108708
C       -0.905357228      3.613880753      3.301992452
H       -0.394549456      3.939397242      4.215456009
C       -0.535349416      2.414733622      2.664768257
C        2.299279111      1.988243056     -0.265812227
H        1.618982469      2.570511024      0.376399876
H        2.650976172      1.132670011      0.332590481
C        4.644409214      2.291455800     -1.254304148
C        3.420880073      2.839359126     -0.807930585
C        3.230594315      4.231606954     -0.963858522
H        2.297058525      4.681599841     -0.610633503
C        4.201422125      5.046445455     -1.561462663
H        4.016738499      6.121766108     -1.663768578
C        5.394056906      4.486591385     -2.045800507
H        6.146190077      5.114665880     -2.537081278
C        5.605193462      3.111521045     -1.887852427
C        6.807933132      2.296832841     -2.318773316
H        7.659142837      2.465598842     -1.630184446
H        7.160408770      2.560002240     -3.331372172
C        6.286511025      0.848581257     -2.220285478
H        7.076844589      0.102667631     -2.032087623
H        5.782846473      0.570023486     -3.164209757
C        5.217092886      0.883393752     -1.074174902
C        5.910945778      0.736444491      0.324001976
H        6.851128275      1.309452127      0.384301496
H        5.228197322      1.129044291      1.099208558
C        6.093296323     -0.783280427      0.516391389
H        7.052986299     -1.133241622      0.088289249
H        6.089313120     -1.085043421      1.578368503
C        4.924396140     -1.357642290     -0.257466255
C        4.412543973     -2.659565089     -0.207130095
H        4.865311641     -3.413097038      0.447429829
C        3.306836761     -2.981907886     -1.009182198
H        2.895251367     -3.997434761     -0.997581867
C        2.711387394     -2.003261402     -1.816671981
H        1.835617743     -2.260158402     -2.420418236
C        3.213028229     -0.685472919     -1.875209898
C        4.353548819     -0.379065573     -1.102240981
C        2.473678339      0.361578987     -2.680132044
H        1.914622867     -0.102869473     -3.508389657
H        3.157155215      1.120233487     -3.098096850
C        0.719742500      2.697824058     -2.604545026
C        0.983957346      2.814547625     -3.984456792
H        1.536325660      2.034021253     -4.515534530
C        0.540792040      3.936736092     -4.699794994
H        0.755349918      4.011971586     -5.771385912
C       -0.167242563      4.957222928     -4.049813570
H       -0.508367982      5.834093999     -4.610805482
C       -0.444784917      4.844978569     -2.678809051
H       -1.005464262      5.632825676     -2.163241411
C       -0.014922576      3.720788569     -1.963543224
H       -0.256857258      3.639772558     -0.897648835
C       -1.346523683     -1.407513071     -3.372397466
C       -0.684680491     -2.607563316     -3.042224617
H       -0.337735493     -2.778942935     -2.021059638
C       -0.520541414     -3.578773027     -4.039271465
H       -0.009314388     -4.516393745     -3.792746486
C       -1.005940117     -3.378452258     -5.351170333
H       -0.860863222     -4.157281322     -6.108280217
C       -1.677840176     -2.194244974     -5.685087216
H       -2.066561457     -2.044311272     -6.698863675
C       -1.848668044     -1.205036245     -4.700329398
C       -2.319735871      0.593229472     -3.353856011
C       -2.838210818      1.853706770     -2.999164649
H       -2.707162897      2.244909867     -1.986220902
C       -3.515372709      2.600420848     -3.969763328
H       -3.916318387      3.584794320     -3.705269726
C       -3.687352104      2.109035257     -5.283970262
H       -4.224699969      2.714667845     -6.022244905
C       -3.176348737      0.855717329     -5.648070332
H       -3.315140579      0.475677761     -6.666600773
C       -2.486498618      0.095398947     -4.687252467
C        0.389701244     -6.598076373      2.890033392
C       -0.910938035     -6.443521166      3.403159317
C       -1.721477126     -5.419042284      2.909403671
C       -1.236557625     -4.551087438      1.909766955
C        0.061803608     -4.687352966      1.391692114
C        0.862969014     -5.724978263      1.898209429
C       -3.119195626     -5.012028978      3.317738240
C       -3.530299165     -3.997720249      2.229348417
N       -2.242977776     -3.602907936      1.574984694
C       -2.116053206     -2.565103673      0.685697857
C       -3.326258457     -1.699887511      0.452486060
O       -1.060929193     -2.346844650      0.061694641
C       -3.958695585     -1.834850523     -0.894467638
C       -3.745910216     -0.796028945      1.459149612
C       -2.956192549     -0.604344986      2.644501278
C       -3.345111354      0.277183917      3.647102273
C       -4.538363843      1.005954464      3.498605893
C       -5.350762304      0.845023864      2.355686661
C       -4.959659554     -0.035082636      1.356924837
C       -4.272544037     -3.277453687     -1.340684955
H        1.033563975     -7.400083098      3.266365271
H       -1.284150997     -7.117457790      4.182689378
H        0.428538245     -4.008393767      0.622475189
H        1.877339987     -5.850286397      1.504717231
H       -3.818448685     -5.863015198      3.364450349
H       -3.105772498     -4.541432776      4.318687194
H       -4.036372876     -3.113660063      2.637519315
H       -4.183329694     -4.463472085      1.471819382
H       -4.865147483     -1.213852851     -0.957365306
H       -3.237015273     -1.391649087     -1.621723365
H       -2.013477493     -1.145300281      2.757152020
H       -2.722240134      0.419764338      4.533557108
H       -6.281826440      1.411264062      2.266602767
H       -5.604245708     -0.153219344      0.482419229
H       -4.629297114     -3.274244941     -2.384220267
H       -3.375218959     -3.918764406     -1.299558472
H       -5.058109400     -3.733504882     -0.712509100
Cl      -5.030437467      2.114937277      4.746877742


PCuCarb2-Et-R(O-bound), broken-symmetry
Charge: 0
Multiplicity: 1 (broken-symmetry)
Cu      -0.698217457      0.300791203     -1.068735415
N       -1.492559720      1.231059996      0.472680570
N       -1.373121606     -0.309102893     -2.805854478
P        1.387988852      1.272445032     -1.394847555
C       -2.981068330     -1.547469622      1.136810137
N       -1.309654239     -3.223974774      1.819605515
O       -0.783883807     -1.702504524      0.197345439
C       -1.621930804     -2.146402586      1.021117112
C       -0.932142760      1.432929001      1.730288942
C        0.126536015      0.726169990      2.338692672
H        0.611444108     -0.102852157      1.815207346
C        0.527628041      1.098108214      3.628945748
H        1.349689399      0.557967793      4.112152958
C       -0.111110423      2.152399416      4.321259304
H        0.223400914      2.418798559      5.329517157
C       -1.171065560      2.854577147      3.729202222
H       -1.669091957      3.665746587      4.272657813
C       -1.583956151      2.502544926      2.432514984
C       -2.498106824      2.183066863      0.350252814
C       -3.376637143      2.379543803     -0.736037099
H       -3.303056904      1.757128632     -1.633180921
C       -4.345412493      3.385518229     -0.635913410
H       -5.032576538      3.554027404     -1.473274431
C       -4.457720770      4.184182356      0.525476490
H       -5.230825910      4.959580187      0.575453708
C       -3.596813929      3.986803604      1.615689612
H       -3.698449950      4.598977801      2.519592570
C       -2.610457178      2.989949904      1.532032133
C        2.682377339      1.186128585     -0.037868316
H        2.196547949      1.573780788      0.870962878
H        2.879483906      0.112671411      0.120523020
C        4.966099282      1.454222826     -1.176323492
C        3.923819644      1.973629648     -0.376148174
C        4.020052514      3.322857110      0.034978449
H        3.225022752      3.743429253      0.660085991
C        5.096613993      4.134173347     -0.346390812
H        5.136708098      5.174347414     -0.005809767
C        6.104724552      3.624685744     -1.180067025
H        6.933734453      4.263268779     -1.506295401
C        6.029408543      2.288014177     -1.590090986
C        6.990849417      1.529683098     -2.483364617
H        7.907962510      1.256244163     -1.925445526
H        7.316257961      2.118811133     -3.358812127
C        6.176121961      0.277295448     -2.869083639
H        6.798703962     -0.601282246     -3.108429242
H        5.552504516      0.496962306     -3.754895257
C        5.231904970      0.020507999     -1.643578901
C        5.987161297     -0.798272059     -0.539520720
H        7.034205776     -0.472132511     -0.420046689
H        5.476829207     -0.640377763      0.428453483
C        5.839909875     -2.272425353     -0.970770855
H        6.655653765     -2.573813809     -1.656808029
H        5.864655681     -2.974206223     -0.118271263
C        4.507837868     -2.272354775     -1.694165966
C        3.712110297     -3.370865852     -2.042381711
H        4.030129289     -4.390962041     -1.798543692
C        2.494400691     -3.142457258     -2.702042227
H        1.851807998     -3.983159932     -2.983627427
C        2.078107204     -1.834056670     -2.983769996
H        1.113646678     -1.670852581     -3.472705011
C        2.870837178     -0.717554829     -2.642671486
C        4.109453259     -0.953707054     -2.007967357
C        2.343195369      0.680425521     -2.879632193
H        1.646450839      0.704446238     -3.733761081
H        3.159774366      1.395802790     -3.071080059
C        1.176613101      3.071084297     -1.668386676
C        1.580621031      3.723860329     -2.851363380
H        2.069046248      3.169138453     -3.657377236
C        1.355131078      5.098546557     -3.016522217
H        1.673199318      5.589364026     -3.942838589
C        0.728860144      5.839972711     -2.004553817
H        0.551898641      6.912884397     -2.137309519
C        0.323059137      5.199135893     -0.823196769
H       -0.171985995      5.767123985     -0.028328786
C        0.537607993      3.825013468     -0.658433580
H        0.202173772      3.335658322      0.261408835
C       -1.584959326     -1.580519574     -3.341665052
C       -1.409661668     -2.834539905     -2.718922570
H       -1.037906105     -2.891002221     -1.693639993
C       -1.702068275     -3.991817129     -3.452410012
H       -1.567869482     -4.972092520     -2.980465046
C       -2.162183867     -3.923157410     -4.786871683
H       -2.387713893     -4.846778111     -5.330767228
C       -2.325666705     -2.682063190     -5.419726627
H       -2.676684137     -2.629908931     -6.456237436
C       -2.030533492     -1.509217524     -4.704577232
C       -1.640287065      0.583413209     -3.845385310
C       -1.554413992      1.990870578     -3.825741564
H       -1.231967010      2.520657315     -2.924176989
C       -1.892367858      2.699487394     -4.986705470
H       -1.827124938      3.793466055     -4.983339325
C       -2.319009184      2.030803273     -6.155727604
H       -2.584333016      2.611723636     -7.045914139
C       -2.409725211      0.630548608     -6.184290390
H       -2.746480947      0.115855295     -7.091373871
C       -2.064858796     -0.097764782     -5.033560039
C        2.229103677     -5.388306679      2.488350536
C        1.017677305     -5.677182190      3.143358915
C       -0.112991605     -4.910846937      2.854720361
C       -0.040342597     -3.858750509      1.916245046
C        1.162192723     -3.558811041      1.253074723
C        2.291055227     -4.339523362      1.558259477
C       -1.500811191     -4.974803882      3.450909849
C       -2.327413443     -4.080847079      2.508655266
C       -3.735095427     -1.396586278     -0.158224064
C       -3.510291584     -1.076107244      2.382385590
C       -2.716422292     -1.003037174      3.571135638
C       -3.235850210     -0.531417426      4.773786962
C       -4.576319904     -0.110136078      4.829570570
C       -5.390943065     -0.150396766      3.684530768
C       -4.862690869     -0.620702355      2.484142313
C       -4.601183378     -2.630344206     -0.503366560
H        3.122260531     -5.984472281      2.703011515
H        0.961008864     -6.492214969      3.874006390
H        1.211099892     -2.757117387      0.516207824
H        3.233747825     -4.122756423      1.045291853
H       -1.906106368     -5.998600908      3.502240109
H       -1.494224709     -4.571111529      4.481157422
H       -3.066047708     -3.465523135      3.034761578
H       -2.846006196     -4.680413548      1.740074117
H       -4.367588597     -0.494328883     -0.124728457
H       -3.004024182     -1.232601782     -0.967405194
H       -1.664160924     -1.296357603      3.537071168
H       -2.604733447     -0.471496308      5.664769273
H       -6.429663090      0.186611924      3.739247753
H       -5.512834437     -0.646782363      1.606177594
H       -5.119782803     -2.473723453     -1.465544648
H       -3.979938522     -3.537951130     -0.600387029
H       -5.362809655     -2.819247340      0.273149886
Cl      -5.234165179      0.480628903      6.337894060


PCuCarb2-Et-R(kappa2, C-O-bound), broken-symmetry
Charge: 0
Multiplicity: 1 (broken-symmetry)
Cu      -0.936080287     -0.107795848     -0.687450374
N       -0.568958057      0.526833025      1.138694512
N       -1.546608469     -0.216433516     -2.531060144
P        1.103022782      1.021313392     -1.449875813
C       -2.850708790     -1.416392408      0.047723663
C        0.447995475      0.101868207      1.995928158
C        1.209309254     -1.085281852      1.950670612
H        1.053906493     -1.813934295      1.153729454
C        2.169605775     -1.302438284      2.945728512
H        2.765170022     -2.221581775      2.914793118
C        2.389237265     -0.365970313      3.983182339
H        3.145768157     -0.570318078      4.749333312
C        1.647268563      0.819972386      4.031555399
H        1.816487963      1.551108249      4.830977212
C        0.682670431      1.065220312      3.035430777
C       -0.945574291      1.793255063      1.590706699
C       -1.922309306      2.664547804      1.068894351
H       -2.504956053      2.384672684      0.188309418
C       -2.149637184      3.888726266      1.708020799
H       -2.908356440      4.569404725      1.305198772
C       -1.429479877      4.258070082      2.866882220
H       -1.633416498      5.220394195      3.348613867
C       -0.466842624      3.396108802      3.403984908
H        0.084383536      3.674511767      4.309512004
C       -0.216171088      2.164651826      2.769011447
C        2.142921614      1.903542131     -0.169044236
H        1.442860450      2.483684783      0.452637761
H        2.559259887      1.104585621      0.465271606
C        4.441372913      2.283960374     -1.241270830
C        3.199512687      2.784046543     -0.790295973
C        2.922451978      4.151836449     -1.017738084
H        1.978137520      4.568807704     -0.654264823
C        3.821514829      4.984037035     -1.697151136
H        3.570113399      6.038789540     -1.853458763
C        5.025986703      4.464358881     -2.196456405
H        5.720205654      5.102854934     -2.755037763
C        5.326465431      3.117086428     -1.962539163
C        6.562830986      2.350739305     -2.386814257
H        7.428638912      2.627367402     -1.753661530
H        6.854317275      2.558372287     -3.431280945
C        6.146488658      0.883333471     -2.157774496
H        6.992885864      0.208782219     -1.945788043
H        5.629449007      0.496891274     -3.055019859
C        5.120513224      0.939060859     -0.973747998
C        5.878993733      0.972377913      0.399034115
H        6.767381353      1.625192318      0.369368473
H        5.194134571      1.371681601      1.168996549
C        6.201075970     -0.504100334      0.705993886
H        7.171364635     -0.807259462      0.266222894
H        6.262074454     -0.714416896      1.788241789
C        5.058920482     -1.238005264      0.034785277
C        4.678310484     -2.573656400      0.205598089
H        5.229028548     -3.228282236      0.890886271
C        3.576735812     -3.057664549     -0.515042074
H        3.265707645     -4.102706145     -0.409790620
C        2.854691645     -2.202846643     -1.357975875
H        1.984749946     -2.590005411     -1.894421761
C        3.222360109     -0.852230372     -1.540652955
C        4.363700694     -0.385143843     -0.852545618
C        2.376531155      0.050291604     -2.413802518
H        1.824119895     -0.533793807     -3.166453181
H        2.996295799      0.798399374     -2.937430986
C        0.577794202      2.332702093     -2.604983189
C        0.816237377      2.262496877     -3.992907234
H        1.352403898      1.414442195     -4.427044946
C        0.360538459      3.281149150     -4.842058001
H        0.552885844      3.211462587     -5.918253801
C       -0.337435064      4.379532633     -4.320471857
H       -0.693689298      5.172229909     -4.987062119
C       -0.589094411      4.451451069     -2.942256336
H       -1.143930425      5.299593405     -2.526367556
C       -0.143204951      3.432857112     -2.091979912
H       -0.363995402      3.494374121     -1.020159973
C       -1.181012804     -1.149450472     -3.491943710
C       -0.363396084     -2.291880404     -3.357812742
H        0.045964485     -2.559416871     -2.380983026
C       -0.138364380     -3.095189051     -4.482146115
H        0.492269496     -3.986607940     -4.383663776
C       -0.718991111     -2.791174926     -5.735955305
H       -0.520550414     -3.438500215     -6.597398357
C       -1.560781178     -1.681564985     -5.871885351
H       -2.030905576     -1.457195095     -6.836358571
C       -1.807486597     -0.861275874     -4.753613304
C       -2.441955407      0.650021278     -3.145590930
C       -3.156275670      1.731314706     -2.591399292
H       -3.029271756      2.000040651     -1.540425515
C       -4.030802374      2.455352138     -3.408317961
H       -4.586475972      3.298104595     -2.980777720
C       -4.209659154      2.124093896     -4.771830262
H       -4.900851808      2.711257002     -5.386898552
C       -3.512847171      1.048289457     -5.332766863
H       -3.655751141      0.784272677     -6.387249200
C       -2.632574483      0.301186164     -4.525975502
C        0.315450614     -6.480002408      2.974058048
C       -0.926535354     -6.101137019      3.514925947
C       -1.651188500     -5.077729124      2.900286949
C       -1.135214378     -4.431008872      1.758217908
C        0.101790280     -4.796338108      1.206390788
C        0.816099225     -5.831643782      1.834282644
C       -2.974780168     -4.455261573      3.284928272
C       -3.370178112     -3.706765100      2.001744109
N       -2.063193941     -3.429714252      1.327704382
C       -1.800251706     -2.442450255      0.420573473
O       -0.696158116     -2.386491507     -0.173197610
C       -3.612565901     -1.798822353     -1.217935856
C       -3.495569784     -0.589505219      1.050177116
C       -2.986954922     -0.487345578      2.378756569
C       -3.608253841      0.309051859      3.339404352
C       -4.755900180      1.037738805      2.988927294
C       -5.291360871      0.964869530      1.690590232
C       -4.665117636      0.163324639      0.739132122
C       -4.786719909     -2.777493863     -0.981581436
H        0.891009506     -7.285702665      3.441763944
H       -1.321651044     -6.601319136      4.405660426
H        0.489359917     -4.295936691      0.320432977
H        1.781775610     -6.137034162      1.418109664
H       -3.738025751     -5.193817031      3.577609938
H       -2.839180301     -3.755654895      4.132087371
H       -3.925646737     -2.778687603      2.175680588
H       -3.962861065     -4.362370541      1.342508841
H       -3.995929196     -0.889160016     -1.704188363
H       -2.912465687     -2.256337866     -1.931157950
H       -2.090310385     -1.044853729      2.659718106
H       -3.201477149      0.377823509      4.351649855
H       -6.188648834      1.534816519      1.435274554
H       -5.085345711      0.127968415     -0.269009749
H       -5.339631970     -2.907260191     -1.928219169
H       -4.432224265     -3.772466713     -0.667380247
H       -5.493530648     -2.403725072     -0.220674076
Cl      -5.535228889      2.043400057      4.182627931


PCuCarb2-Et-R(kappa2, C-O-bound), singlet
Charge: 0
Multiplicity: 1 
Cu      -0.936080287     -0.107795848     -0.687450374
N       -0.568958057      0.526833025      1.138694512
N       -1.546608469     -0.216433516     -2.531060144
P        1.103022782      1.021313392     -1.449875813
C       -2.850708790     -1.416392408      0.047723663
C        0.447995475      0.101868207      1.995928158
C        1.209309254     -1.085281852      1.950670612
H        1.053906493     -1.813934295      1.153729454
C        2.169605775     -1.302438284      2.945728512
H        2.765170022     -2.221581775      2.914793118
C        2.389237265     -0.365970313      3.983182339
H        3.145768157     -0.570318078      4.749333312
C        1.647268563      0.819972386      4.031555399
H        1.816487963      1.551108249      4.830977212
C        0.682670431      1.065220312      3.035430777
C       -0.945574291      1.793255063      1.590706699
C       -1.922309306      2.664547804      1.068894351
H       -2.504956053      2.384672684      0.188309418
C       -2.149637184      3.888726266      1.708020799
H       -2.908356440      4.569404725      1.305198772
C       -1.429479877      4.258070082      2.866882220
H       -1.633416498      5.220394195      3.348613867
C       -0.466842624      3.396108802      3.403984908
H        0.084383536      3.674511767      4.309512004
C       -0.216171088      2.164651826      2.769011447
C        2.142921614      1.903542131     -0.169044236
H        1.442860450      2.483684783      0.452637761
H        2.559259887      1.104585621      0.465271606
C        4.441372913      2.283960374     -1.241270830
C        3.199512687      2.784046543     -0.790295973
C        2.922451978      4.151836449     -1.017738084
H        1.978137520      4.568807704     -0.654264823
C        3.821514829      4.984037035     -1.697151136
H        3.570113399      6.038789540     -1.853458763
C        5.025986703      4.464358881     -2.196456405
H        5.720205654      5.102854934     -2.755037763
C        5.326465431      3.117086428     -1.962539163
C        6.562830986      2.350739305     -2.386814257
H        7.428638912      2.627367402     -1.753661530
H        6.854317275      2.558372287     -3.431280945
C        6.146488658      0.883333471     -2.157774496
H        6.992885864      0.208782219     -1.945788043
H        5.629449007      0.496891274     -3.055019859
C        5.120513224      0.939060859     -0.973747998
C        5.878993733      0.972377913      0.399034115
H        6.767381353      1.625192318      0.369368473
H        5.194134571      1.371681601      1.168996549
C        6.201075970     -0.504100334      0.705993886
H        7.171364635     -0.807259462      0.266222894
H        6.262074454     -0.714416896      1.788241789
C        5.058920482     -1.238005264      0.034785277
C        4.678310484     -2.573656400      0.205598089
H        5.229028548     -3.228282236      0.890886271
C        3.576735812     -3.057664549     -0.515042074
H        3.265707645     -4.102706145     -0.409790620
C        2.854691645     -2.202846643     -1.357975875
H        1.984749946     -2.590005411     -1.894421761
C        3.222360109     -0.852230372     -1.540652955
C        4.363700694     -0.385143843     -0.852545618
C        2.376531155      0.050291604     -2.413802518
H        1.824119895     -0.533793807     -3.166453181
H        2.996295799      0.798399374     -2.937430986
C        0.577794202      2.332702093     -2.604983189
C        0.816237377      2.262496877     -3.992907234
H        1.352403898      1.414442195     -4.427044946
C        0.360538459      3.281149150     -4.842058001
H        0.552885844      3.211462587     -5.918253801
C       -0.337435064      4.379532633     -4.320471857
H       -0.693689298      5.172229909     -4.987062119
C       -0.589094411      4.451451069     -2.942256336
H       -1.143930425      5.299593405     -2.526367556
C       -0.143204951      3.432857112     -2.091979912
H       -0.363995402      3.494374121     -1.020159973
C       -1.181012804     -1.149450472     -3.491943710
C       -0.363396084     -2.291880404     -3.357812742
H        0.045964485     -2.559416871     -2.380983026
C       -0.138364380     -3.095189051     -4.482146115
H        0.492269496     -3.986607940     -4.383663776
C       -0.718991111     -2.791174926     -5.735955305
H       -0.520550414     -3.438500215     -6.597398357
C       -1.560781178     -1.681564985     -5.871885351
H       -2.030905576     -1.457195095     -6.836358571
C       -1.807486597     -0.861275874     -4.753613304
C       -2.441955407      0.650021278     -3.145590930
C       -3.156275670      1.731314706     -2.591399292
H       -3.029271756      2.000040651     -1.540425515
C       -4.030802374      2.455352138     -3.408317961
H       -4.586475972      3.298104595     -2.980777720
C       -4.209659154      2.124093896     -4.771830262
H       -4.900851808      2.711257002     -5.386898552
C       -3.512847171      1.048289457     -5.332766863
H       -3.655751141      0.784272677     -6.387249200
C       -2.632574483      0.301186164     -4.525975502
C        0.315450614     -6.480002408      2.974058048
C       -0.926535354     -6.101137019      3.514925947
C       -1.651188500     -5.077729124      2.900286949
C       -1.135214378     -4.431008872      1.758217908
C        0.101790280     -4.796338108      1.206390788
C        0.816099225     -5.831643782      1.834282644
C       -2.974780168     -4.455261573      3.284928272
C       -3.370178112     -3.706765100      2.001744109
N       -2.063193941     -3.429714252      1.327704382
C       -1.800251706     -2.442450255      0.420573473
O       -0.696158116     -2.386491507     -0.173197610
C       -3.612565901     -1.798822353     -1.217935856
C       -3.495569784     -0.589505219      1.050177116
C       -2.986954922     -0.487345578      2.378756569
C       -3.608253841      0.309051859      3.339404352
C       -4.755900180      1.037738805      2.988927294
C       -5.291360871      0.964869530      1.690590232
C       -4.665117636      0.163324639      0.739132122
C       -4.786719909     -2.777493863     -0.981581436
H        0.891009506     -7.285702665      3.441763944
H       -1.321651044     -6.601319136      4.405660426
H        0.489359917     -4.295936691      0.320432977
H        1.781775610     -6.137034162      1.418109664
H       -3.738025751     -5.193817031      3.577609938
H       -2.839180301     -3.755654895      4.132087371
H       -3.925646737     -2.778687603      2.175680588
H       -3.962861065     -4.362370541      1.342508841
H       -3.995929196     -0.889160016     -1.704188363
H       -2.912465687     -2.256337866     -1.931157950
H       -2.090310385     -1.044853729      2.659718106
H       -3.201477149      0.377823509      4.351649855
H       -6.188648834      1.534816519      1.435274554
H       -5.085345711      0.127968415     -0.269009749
H       -5.339631970     -2.907260191     -1.928219169
H       -4.432224265     -3.772466713     -0.667380247
H       -5.493530648     -2.403725072     -0.220674076
Cl      -5.535228889      2.043400057      4.182627931


PCuCarb2-iPr-R(O-bound), broken-symmetry
Charge: 0
Multiplicity: 1 (broken-symmetry)
Cu      -0.757566605      0.413216032     -1.068846063
N       -1.442727842      1.404809674      0.489808028
N       -1.439952022     -0.177542531     -2.808002592
P        1.383784760      1.277384521     -1.417417982
C       -3.215612978     -1.788938696      1.097632562
N       -1.312151149     -3.118627056      1.916637876
O       -0.986937584     -1.626308171      0.215000272
C       -1.768339820     -2.150602631      1.045675948
C       -0.855478260      1.514464626      1.746152640
C        0.130928502      0.688990401      2.327365547
H        0.531743491     -0.167430373      1.777692422
C        0.570460079      0.978849538      3.625837201
H        1.335292657      0.343345960      4.086910156
C        0.044266626      2.071138574      4.353572625
H        0.406985026      2.271548682      5.367388094
C       -0.936307500      2.897400519      3.786244961
H       -1.344525072      3.741781169      4.353716327
C       -1.386464281      2.628471236      2.481556736
C       -2.338935676      2.464213268      0.398767654
C       -3.195686241      2.789770876     -0.674533576
H       -3.204871339      2.184625259     -1.585639581
C       -4.040740453      3.898214513     -0.544033474
H       -4.707037825      4.163874730     -1.372634151
C       -4.056454181      4.675525690      0.637387498
H       -4.733889035      5.533579572      0.711485078
C       -3.220980163      4.350717551      1.716349345
H       -3.247574869      4.946406727      2.636380634
C       -2.355398539      3.248931616      1.601117639
C        2.673367234      1.148939506     -0.059042059
H        2.200008454      1.547574741      0.851760958
H        2.836586338      0.069359062      0.095946617
C        4.964429873      1.352289358     -1.200628212
C        3.939455363      1.898174143     -0.395141517
C        4.078006764      3.240918648      0.025022498
H        3.298332431      3.680824281      0.655975820
C        5.176912910      4.022307164     -0.354373037
H        5.249280902      5.058301962     -0.006627086
C        6.165771972      3.489080364     -1.195911671
H        7.011875587      4.105084020     -1.521636278
C        6.049703505      2.157911942     -1.613854166
C        6.985537693      1.378595431     -2.516197706
H        7.898344028      1.077971023     -1.965388041
H        7.321319120      1.963398854     -3.390577863
C        6.135708282      0.150442892     -2.903539863
H        6.733206990     -0.743437276     -3.150275956
H        5.513392473      0.390389956     -3.784953673
C        5.192098102     -0.086518977     -1.673653422
C        5.935652047     -0.925176505     -0.576439959
H        6.990103794     -0.622289685     -0.461509521
H        5.434130371     -0.760018994      0.394965595
C        5.754436408     -2.393833711     -1.012969017
H        6.557615920     -2.708532288     -1.707829271
H        5.773532112     -3.100817841     -0.164440820
C        4.416597665     -2.362229539     -1.725245660
C        3.593923515     -3.442050622     -2.069154798
H        3.889218131     -4.469061137     -1.826059110
C        2.378341187     -3.185016591     -2.721928398
H        1.715137012     -4.010233459     -3.001574514
C        1.990769451     -1.867029598     -3.000212466
H        1.029096900     -1.681603919     -3.486449078
C        2.809325545     -0.769129198     -2.660533572
C        4.045742921     -1.034049684     -2.033059305
C        2.315178826      0.640166587     -2.899758706
H        1.616656624      0.677232341     -3.751869412
H        3.149096061      1.333486093     -3.098399423
C        1.242676722      3.078883810     -1.710793679
C        1.624177843      3.691160370     -2.922683374
H        2.050231572      3.100530362     -3.738346399
C        1.455301685      5.071726287     -3.104681694
H        1.756166088      5.530899726     -4.052685671
C        0.906486098      5.858797670     -2.082172997
H        0.773465601      6.936399198     -2.228206053
C        0.520695205      5.257959852     -0.873438838
H        0.083963964      5.861106814     -0.070691969
C        0.680304435      3.878700624     -0.690663336
H        0.362369224      3.422667768      0.252194434
C       -1.658398924     -1.443517916     -3.353390063
C       -1.467338538     -2.705055659     -2.750341465
H       -1.073070024     -2.774349182     -1.733940276
C       -1.772309594     -3.854028981     -3.491632817
H       -1.627012201     -4.839331948     -3.033886264
C       -2.257157536     -3.770635683     -4.816395859
H       -2.491588171     -4.688073147     -5.366869801
C       -2.429561785     -2.522512650     -5.432738165
H       -2.794840192     -2.458567846     -6.463623274
C       -2.121696964     -1.357862896     -4.709606296
C       -1.700513242      0.724700982     -3.840875534
C       -1.581553624      2.129766099     -3.819993102
H       -1.229984296      2.650539815     -2.924086486
C       -1.918663881      2.848824603     -4.974812675
H       -1.826887202      3.940843347     -4.970113290
C       -2.375270496      2.193007442     -6.139737104
H       -2.639425917      2.782013683     -7.024920277
C       -2.492660876      0.794888011     -6.171774961
H       -2.847741607      0.289520024     -7.077125375
C       -2.147063051      0.056080691     -5.027992224
C        2.496091845     -4.710459955      2.714170109
C        1.338930973     -5.101460802      3.412484213
C        0.112844411     -4.524091639      3.078066855
C        0.034720233     -3.556138848      2.052744712
C        1.182273012     -3.158282651      1.344873481
C        2.408719682     -3.749948500      1.695320272
C       -1.251344014     -4.731557005      3.693937231
C       -2.194761765     -4.057730881      2.681386436
C       -3.923613324     -1.833176834     -0.247834277
C       -3.829227139     -1.381639242      2.335035919
C       -3.037224191     -0.905846431      3.425445111
C       -3.609727214     -0.499251190      4.629285165
C       -5.004900168     -0.563857629      4.785591548
C       -5.823351569     -1.028846095      3.742533705
C       -5.242345972     -1.424315079      2.537951240
C       -4.600608470     -3.208336654     -0.486539941
H        3.463028705     -5.159714731      2.963137521
H        1.397557730     -5.849662233      4.211268959
H        1.116621222     -2.428078464      0.539015709
H        3.308438913     -3.455909821      1.145875080
H       -1.504178833     -5.794008116      3.842846595
H       -1.307748038     -4.236569034      4.681698265
H       -3.022869647     -3.520078589      3.155737165
H       -2.609792665     -4.794303145      1.970471196
H       -3.111319228     -1.753495690     -0.989292395
H       -1.953420176     -0.820164922      3.308102309
H       -2.982454966     -0.118840727      5.440047093
H       -6.907041627     -1.085993884      3.880306244
H       -5.893925129     -1.806252493      1.750292809
H       -5.005207589     -3.252106736     -1.513218328
H       -3.879524815     -4.036525077     -0.373119582
H       -5.432867692     -3.380549224      0.218206198
Cl      -5.731500023     -0.060507486      6.294036047
C       -4.887852569     -0.664149216     -0.540646045
H       -5.089349999     -0.631578910     -1.625722117
H       -5.859586829     -0.764439431     -0.029906451
H       -4.444229939      0.300432077     -0.248774141


PCuCarb2-Et-R(O-bound), transition state C-N coupling, broken-symmetry
Charge: 0
Multiplicity: 1 (broken-symmetry)
Cu      -0.489535000      0.216035000     -1.078649000
N       -1.704081000      0.814328000      0.492013000
N       -1.330669000     -0.314900000     -2.831439000
P        1.480035000      1.275540000     -1.334485000
C       -2.655560000     -1.148697000      1.072450000
N       -1.227344000     -3.070190000      1.784476000
O       -0.444174000     -1.622693000      0.218451000
C       -1.360134000     -1.947843000      1.003910000
C       -1.122154000      1.247843000      1.715554000
C        0.029015000      0.745984000      2.343917000
H        0.593194000     -0.077144000      1.898284000
C        0.442511000      1.335133000      3.550363000
H        1.342237000      0.958832000      4.048846000
C       -0.273491000      2.405202000      4.123375000
H        0.075854000      2.848804000      5.061457000
C       -1.422435000      2.912767000      3.497254000
H       -1.969140000      3.753656000      3.937026000
C       -1.848684000      2.328508000      2.294340000
C       -2.778605000      1.710228000      0.282892000
C       -3.608730000      1.789450000     -0.849532000
H       -3.447937000      1.132770000     -1.707707000
C       -4.613828000      2.769124000     -0.866740000
H       -5.264718000      2.851799000     -1.744013000
C       -4.779823000      3.663550000      0.210067000
H       -5.567249000      4.424322000      0.163161000
C       -3.932114000      3.608543000      1.328226000
H       -4.046175000      4.326928000      2.147992000
C       -2.930879000      2.627044000      1.364047000
C        2.814364000      1.173377000     -0.006165000
H        2.345782000      1.556064000      0.914344000
H        3.005142000      0.096653000      0.137323000
C        5.086600000      1.432877000     -1.166475000
C        4.058346000      1.952438000     -0.347303000
C        4.173320000      3.296965000      0.074855000
H        3.387116000      3.719737000      0.710154000
C        5.254485000      4.101435000     -0.308479000
H        5.307844000      5.138155000      0.041167000
C        6.250449000      3.590237000     -1.155723000
H        7.083691000      4.223227000     -1.482310000
C        6.155240000      2.259415000     -1.580742000
C        7.097458000      1.501471000     -2.494879000
H        8.015137000      1.204731000     -1.949743000
H        7.424413000      2.099839000     -3.363547000
C        6.260133000      0.268172000     -2.893624000
H        6.866821000     -0.615617000     -3.154456000
H        5.631516000      0.512423000     -3.769254000
C        5.323045000      0.003815000     -1.664450000
C        6.071231000     -0.853501000     -0.585365000
H        7.127180000     -0.554402000     -0.471555000
H        5.575390000     -0.702391000      0.391259000
C        5.884349000     -2.315881000     -1.041923000
H        6.685057000     -2.622417000     -1.743462000
H        5.903342000     -3.033792000     -0.202581000
C        4.543758000     -2.270957000     -1.748403000
C        3.713721000     -3.342484000     -2.101519000
H        4.008161000     -4.374720000     -1.878270000
C        2.492736000     -3.070965000     -2.739443000
H        1.821814000     -3.888981000     -3.022034000
C        2.107367000     -1.747752000     -2.996356000
H        1.136802000     -1.549551000     -3.460777000
C        2.937276000     -0.658298000     -2.653438000
C        4.176011000     -0.938246000     -2.037327000
C        2.439530000      0.756751000     -2.846654000
H        1.740983000      0.821809000     -3.696824000
H        3.270158000      1.462068000     -3.012923000
C        1.255924000      3.087280000     -1.536286000
C        1.713252000      3.817720000     -2.651814000
H        2.269160000      3.321898000     -3.452784000
C        1.455461000      5.193131000     -2.757959000
H        1.813746000      5.742896000     -3.635379000
C        0.746567000      5.861466000     -1.749652000
H        0.545037000      6.934886000     -1.836132000
C        0.288591000      5.144685000     -0.632253000
H       -0.271226000      5.655433000      0.159285000
C        0.532230000      3.769000000     -0.532355000
H        0.150792000      3.214880000      0.332220000
C       -1.621675000     -1.564571000     -3.357187000
C       -1.397913000     -2.835421000     -2.777695000
H       -0.919657000     -2.916740000     -1.797456000
C       -1.779122000     -3.977581000     -3.491513000
H       -1.605980000     -4.967144000     -3.051006000
C       -2.376037000     -3.885523000     -4.772674000
H       -2.662911000     -4.799669000     -5.304231000
C       -2.592390000     -2.634447000     -5.363560000
H       -3.045422000     -2.563989000     -6.359434000
C       -2.216976000     -1.469495000     -4.666216000
C       -1.714367000      0.595073000     -3.804426000
C       -1.618425000      2.004847000     -3.766152000
H       -1.192884000      2.507292000     -2.890966000
C       -2.076347000      2.740949000     -4.864674000
H       -2.002009000      3.834973000     -4.844485000
C       -2.633098000      2.103085000     -6.000495000
H       -2.985587000      2.707913000     -6.843839000
C       -2.734894000      0.707032000     -6.050888000
H       -3.166249000      0.215358000     -6.931462000
C       -2.276215000     -0.056203000     -4.958927000
C        2.028905000     -5.632020000      2.513285000
C        0.811222000     -5.718917000      3.212659000
C       -0.220505000     -4.833197000      2.895217000
C       -0.038880000     -3.860256000      1.888597000
C        1.170979000     -3.760534000      1.181192000
C        2.197410000     -4.662767000      1.512699000
C       -1.591417000     -4.682523000      3.514369000
C       -2.326321000     -3.814658000      2.482438000
C       -3.502799000     -1.327953000     -0.161149000
C       -3.246663000     -0.753519000      2.334838000
C       -2.513406000     -0.796771000      3.558056000
C       -3.072239000     -0.375485000      4.762913000
C       -4.389062000      0.115293000      4.774357000
C       -5.141542000      0.190121000      3.591847000
C       -4.571187000     -0.233041000      2.390376000
C       -4.244994000     -2.682527000     -0.216908000
H        2.844620000     -6.324139000      2.748209000
H        0.672375000     -6.470617000      3.997875000
H        1.305978000     -3.019600000      0.393897000
H        3.144269000     -4.604363000      0.965496000
H       -2.106441000     -5.642266000      3.679218000
H       -1.518770000     -4.169112000      4.492106000
H       -3.059207000     -3.127786000      2.918021000
H       -2.830189000     -4.448754000      1.733260000
H       -4.242454000     -0.514854000     -0.227201000
H       -2.846218000     -1.235824000     -1.042907000
H       -1.489840000     -1.177227000      3.564228000
H       -2.494275000     -0.421000000      5.689787000
H       -6.161974000      0.580685000      3.613768000
H       -5.170405000     -0.162771000      1.480076000
H       -4.872774000     -2.710715000     -1.123525000
H       -3.540231000     -3.529272000     -0.278580000
H       -4.897398000     -2.829629000      0.661477000
Cl      -5.099086000      0.637755000      6.281191000


PCuCarb-R(O-bound)
Charge: 0
Multiplicity: 2
Cu       0.919709750     -1.197621918      0.418664033
N        0.001533613     -2.892650304      0.563953454
P        1.492792317      0.371922440     -0.994637502
C        0.381425563     -4.010641656      1.294867546
C        1.535395752     -4.186351394      2.089735289
H        2.269222906     -3.379105550      2.189463215
C        1.717538019     -5.409437490      2.745027680
H        2.610444947     -5.558288926      3.364249693
C        0.776018833     -6.460584302      2.622562219
H        0.949603436     -7.407170355      3.146667044
C       -0.369240197     -6.298189182      1.833905820
H       -1.095931943     -7.114305512      1.737399341
C       -0.575973548     -5.075426405      1.164522728
C       -1.197463828     -3.229321200     -0.049358400
C       -1.994495517     -2.436565587     -0.903149001
H       -1.682624478     -1.419163759     -1.164069695
C       -3.183732771     -2.976750715     -1.404224572
H       -3.811796889     -2.369850904     -2.067565771
C       -3.594848696     -4.290737693     -1.070245867
H       -4.533857565     -4.682875371     -1.475993383
C       -2.810733895     -5.086827756     -0.226717555
H       -3.129566443     -6.103991764      0.029157775
C       -1.607930944     -4.564513834      0.289667471
C        2.641174648      1.707954810     -0.330692526
H        2.045143168      2.255701292      0.417331877
H        3.435980008      1.166436055      0.207374950
C        4.305602349      2.301129755     -2.181107865
C        3.179631467      2.630952787     -1.391991040
C        2.492540310      3.828308554     -1.694184638
H        1.613689584      4.098389495     -1.097532784
C        2.901073107      4.668277020     -2.738970959
H        2.344854585      5.590221495     -2.940538972
C        4.002136487      4.320198395     -3.536329651
H        4.311122237      4.962065885     -4.369426462
C        4.692932945      3.135254729     -3.253160765
C        5.891970638      2.556527817     -3.977097052
H        6.816226001      3.093878724     -3.685903035
H        5.810380497      2.637009261     -5.075732319
C        5.912233032      1.096014117     -3.479669298
H        6.914075067      0.634504372     -3.495455150
H        5.249382434      0.477928827     -4.111829620
C        5.311399350      1.154412866     -2.032463697
C        6.429702418      1.508376827     -0.991449923
H        7.133985843      2.266224348     -1.375293408
H        5.952111905      1.926336858     -0.086805633
C        7.095875590      0.158567457     -0.649224930
H        7.921115537     -0.072682858     -1.351271516
H        7.528656999      0.138962252      0.366648362
C        5.956528938     -0.826013830     -0.822664159
C        5.867253507     -2.143134225     -0.354501550
H        6.693319229     -2.593280883      0.208375526
C        4.697156345     -2.876975143     -0.608871059
H        4.602520867     -3.906299163     -0.247550496
C        3.630897349     -2.287862061     -1.303856333
H        2.711727148     -2.861236329     -1.470965462
C        3.711491894     -0.963445902     -1.790682445
C        4.898282428     -0.239039033     -1.551031837
C        2.490014780     -0.316151426     -2.405801602
H        1.853751606     -1.055327333     -2.918612043
H        2.755867505      0.483263643     -3.114808132
C        0.118857456      1.315232542     -1.751890151
C        0.111220774      1.751008399     -3.093284794
H        0.956969739      1.535257195     -3.752688178
C       -0.983405782      2.468441027     -3.599506661
H       -0.978693450      2.796876531     -4.644320842
C       -2.075365335      2.770169806     -2.771975769
H       -2.927376768      3.332482133     -3.169594995
C       -2.077231638      2.342996793     -1.434475094
H       -2.929094686      2.569545139     -0.784319340
C       -0.992713473      1.611267171     -0.932274037
H       -1.007423817      1.257056000      0.105011078
O        1.758339796     -0.771499809      2.327917217
N        2.220626319      0.120183041      4.380141870
C        1.349536783     -0.201052255      3.374362275
C       -0.095951593      0.119536312      3.538262755
C        1.782807265      0.524765207      5.755541532
C        3.081150242      0.956974791      6.467508899
C        4.172688922      0.384537362      5.592160695
C        5.547373603      0.304349599      5.824349776
C        6.381702106     -0.234162527      4.827738796
C        5.832292875     -0.677181138      3.614350048
C        4.451169835     -0.604014324      3.362887658
C        3.630974084     -0.070200375      4.371955569
C       -1.031765763     -1.053844756      3.409649276
H       -2.046457422     -0.707067400      3.157320032
C       -0.539315622      1.474453335      3.658580758
C        0.357637089      2.578621961      3.483779881
C       -0.073183079      3.899170592      3.582152037
C       -1.425626480      4.166143137      3.863928578
C       -2.342829054      3.114504307      4.041099190
C       -1.906761923      1.795671869      3.935744400
H        1.037468116      1.328748216      5.700143720
H        1.323822096     -0.350694291      6.243803710
H        3.119312961      0.580710504      7.502856373
H        3.163051192      2.059256350      6.516357035
H        5.969330701      0.657946486      6.771564915
H        7.460674027     -0.309480145      5.000355796
H        6.486308808     -1.097867297      2.843023188
H        4.029798622     -0.956292840      2.422215732
H       -0.691466512     -1.671851884      2.555501358
C       -1.081311417     -1.942651984      4.672436243
H        1.409153374      2.387951043      3.246133869
H        0.628225362      4.724827068      3.432621904
H       -3.390092661      3.335354599      4.266325444
H       -2.633145520      0.993017485      4.088816401
H       -1.443212767     -1.376532733      5.549053341
H       -0.082934134     -2.348785881      4.912450963
H       -1.758781455     -2.797352886      4.507194613
Cl      -1.971176017      5.820139207      3.990733017


PCuCarb-R(O-bound)-cation, singlet
Charge: +1
Multiplicity: 1
Cu       0.895010000     -1.030489000      0.564688000
N       -0.195535000     -2.611389000      0.783018000
P        1.583954000      0.429552000     -0.957129000
C        0.272524000     -3.872527000      1.171170000
C        1.539019000     -4.193744000      1.694542000
H        2.301562000     -3.420506000      1.834236000
C        1.793457000     -5.530497000      2.031565000
H        2.769778000     -5.806396000      2.443856000
C        0.811824000     -6.527653000      1.847166000
H        1.039697000     -7.563498000      2.119473000
C       -0.451182000     -6.210666000      1.315652000
H       -1.203672000     -6.993037000      1.169717000
C       -0.724570000     -4.878678000      0.975005000
C       -1.497370000     -2.814629000      0.310188000
C       -2.379671000     -1.854090000     -0.217518000
H       -2.078431000     -0.805116000     -0.307639000
C       -3.650043000     -2.278137000     -0.630689000
H       -4.353597000     -1.548513000     -1.044936000
C       -4.034858000     -3.632347000     -0.525362000
H       -5.032762000     -3.935705000     -0.858011000
C       -3.152734000     -4.596498000     -0.006372000
H       -3.457514000     -5.646027000      0.063322000
C       -1.878270000     -4.189218000      0.413796000
C        2.782732000      1.736031000     -0.343826000
H        2.214304000      2.340357000      0.381827000
H        3.561423000      1.189495000      0.212476000
C        4.447449000      2.179552000     -2.234618000
C        3.342438000      2.588256000     -1.454483000
C        2.692932000      3.792312000     -1.806960000
H        1.830346000      4.123028000     -1.217104000
C        3.120975000      4.565915000     -2.894037000
H        2.597228000      5.496915000     -3.135233000
C        4.200915000      4.140497000     -3.682351000
H        4.523595000      4.730325000     -4.547692000
C        4.853086000      2.946980000     -3.349006000
C        6.022598000      2.291379000     -4.054490000
H        6.968030000      2.807884000     -3.796126000
H        5.933313000      2.323214000     -5.154649000
C        5.994758000      0.856057000     -3.489187000
H        6.978254000      0.357062000     -3.493151000
H        5.302261000      0.234145000     -4.085053000
C        5.413478000      1.006508000     -2.039727000
C        6.556850000      1.367199000     -1.029224000
H        7.280796000      2.082139000     -1.455160000
H        6.107100000      1.840120000     -0.137336000
C        7.181707000      0.010680000     -0.639236000
H        7.985255000     -0.280713000     -1.343576000
H        7.633191000      0.017849000      0.368594000
C        6.007338000     -0.940406000     -0.753377000
C        5.885638000     -2.236852000     -0.237660000
H        6.707013000     -2.693014000      0.326789000
C        4.693126000     -2.945682000     -0.455763000
H        4.580815000     -3.964779000     -0.071283000
C        3.634511000     -2.348990000     -1.156185000
H        2.703033000     -2.907859000     -1.306903000
C        3.745921000     -1.043716000     -1.685744000
C        4.957592000     -0.347727000     -1.490290000
C        2.539120000     -0.385871000     -2.321226000
H        1.872591000     -1.127260000     -2.790475000
H        2.823717000      0.367514000     -3.072052000
C        0.241084000      1.383379000     -1.747057000
C        0.184347000      1.642570000     -3.131556000
H        0.964656000      1.270463000     -3.801142000
C       -0.878142000      2.385475000     -3.668578000
H       -0.911986000      2.578127000     -4.746275000
C       -1.886958000      2.885251000     -2.832511000
H       -2.713174000      3.466600000     -3.255840000
C       -1.838306000      2.634848000     -1.451515000
H       -2.625106000      3.020684000     -0.794419000
C       -0.786572000      1.880498000     -0.914837000
H       -0.761488000      1.673427000      0.161995000
O        1.810874000     -0.620650000      2.408071000
N        2.204955000      0.216711000      4.503998000
C        1.380501000     -0.179539000      3.512322000
C       -0.105883000     -0.126364000      3.700913000
C        1.722838000      0.614519000      5.869221000
C        2.969729000      1.198871000      6.567825000
C        4.115921000      0.751297000      5.690147000
C        5.492651000      0.839824000      5.911377000
C        6.375824000      0.378804000      4.919150000
C        5.879198000     -0.159219000      3.720839000
C        4.498429000     -0.253658000      3.479324000
C        3.633173000      0.208220000      4.484284000
C       -0.776083000     -1.443718000      3.669256000
H       -1.866337000     -1.341355000      3.772609000
C       -0.774951000      1.126771000      3.650938000
C       -0.052516000      2.336510000      3.374039000
C       -0.691594000      3.567976000      3.308833000
C       -2.083251000      3.634675000      3.525109000
C       -2.830965000      2.471353000      3.804797000
C       -2.188892000      1.241948000      3.863328000
H        0.900067000      1.336668000      5.784313000
H        1.353756000     -0.288111000      6.382173000
H        3.057722000      0.831506000      7.602961000
H        2.922761000      2.302448000      6.614002000
H        5.878094000      1.261379000      6.845674000
H        7.456933000      0.438506000      5.083197000
H        6.575989000     -0.520331000      2.957548000
H        4.115336000     -0.676632000      2.551079000
H       -0.614316000     -1.837976000      2.617551000
C       -0.225610000     -2.504874000      4.642182000
H        1.026171000      2.295126000      3.190290000
H       -0.128914000      4.478497000      3.087391000
H       -3.907271000      2.545876000      3.981358000
H       -2.779575000      0.353647000      4.098265000
H       -0.423835000     -2.216754000      5.689161000
H        0.861237000     -2.651055000      4.518000000
H       -0.714728000     -3.473412000      4.453435000
Cl      -2.885365000      5.166116000      3.450369000


PCuCarb-R(O-bound)-cation, triplet
Charge: +1
Multiplicity: 3
Cu       1.016946000     -1.104139000      0.758517000
N       -0.140081000     -2.609852000      0.592439000
P        1.729343000      0.350798000     -0.820226000
C        0.209245000     -3.947108000      0.780674000
C        1.438932000     -4.452052000      1.243597000
H        2.265733000     -3.777967000      1.490703000
C        1.569817000     -5.841864000      1.381854000
H        2.514598000     -6.262730000      1.740787000
C        0.499417000     -6.704682000      1.069977000
H        0.628082000     -7.785657000      1.189254000
C       -0.736396000     -6.199707000      0.614501000
H       -1.561377000     -6.882289000      0.385479000
C       -0.882964000     -4.817390000      0.469784000
C       -1.464589000     -2.610468000      0.154037000
C       -2.258516000     -1.496525000     -0.175219000
H       -1.855583000     -0.480464000     -0.112609000
C       -3.575691000     -1.726800000     -0.598052000
H       -4.213379000     -0.877698000     -0.862611000
C       -4.087305000     -3.036626000     -0.692572000
H       -5.117925000     -3.188886000     -1.028463000
C       -3.292587000     -4.155141000     -0.366285000
H       -3.703212000     -5.166729000     -0.448675000
C       -1.978011000     -3.942560000      0.057893000
C        2.945633000      1.646231000     -0.237702000
H        2.405519000      2.255195000      0.505497000
H        3.737646000      1.097295000      0.296543000
C        4.552565000      2.076311000     -2.181056000
C        3.471730000      2.491110000     -1.371515000
C        2.811527000      3.692606000     -1.711981000
H        1.967486000      4.027870000     -1.098564000
C        3.207351000      4.458831000     -2.816170000
H        2.676911000      5.388384000     -3.047896000
C        4.265010000      4.028967000     -3.632062000
H        4.562653000      4.613751000     -4.509655000
C        4.927085000      2.837932000     -3.310108000
C        6.077487000      2.179445000     -4.043455000
H        7.029448000      2.696123000     -3.810526000
H        5.960548000      2.207870000     -5.141066000
C        6.063163000      0.746178000     -3.472902000
H        7.045244000      0.245241000     -3.501369000
H        5.353888000      0.123661000     -4.048169000
C        5.520772000      0.901979000     -2.008762000
C        6.691298000      1.259157000     -1.029090000
H        7.405390000      1.972212000     -1.474246000
H        6.267115000      1.733015000     -0.125391000
C        7.322534000     -0.099470000     -0.656518000
H        8.108609000     -0.391550000     -1.379897000
H        7.797479000     -0.095744000      0.340480000
C        6.144242000     -1.048485000     -0.743115000
C        6.035711000     -2.347538000     -0.231342000
H        6.871195000     -2.806742000      0.309151000
C        4.838263000     -3.055442000     -0.423395000
H        4.738460000     -4.078338000     -0.045254000
C        3.761411000     -2.453759000     -1.090741000
H        2.827278000     -3.012403000     -1.224055000
C        3.857552000     -1.144092000     -1.611772000
C        5.075297000     -0.450808000     -1.448122000
C        2.630905000     -0.483286000     -2.206519000
H        1.945761000     -1.227967000     -2.643332000
H        2.886054000      0.263448000     -2.974796000
C        0.360206000      1.296448000     -1.570408000
C        0.112919000      1.326476000     -2.958023000
H        0.763214000      0.789389000     -3.654517000
C       -0.975960000      2.050829000     -3.466295000
H       -1.156952000      2.065161000     -4.546629000
C       -1.824589000      2.755726000     -2.601074000
H       -2.672690000      3.320078000     -3.003117000
C       -1.586632000      2.732569000     -1.216962000
H       -2.246952000      3.279604000     -0.535479000
C       -0.507476000      2.000900000     -0.704857000
H       -0.340553000      1.979095000      0.379237000
O        1.984722000     -0.649165000      2.463293000
N        2.282337000      0.312504000      4.504382000
C        1.486119000     -0.224337000      3.555730000
C        0.019185000     -0.353354000      3.793156000
C        1.798188000      0.756625000      5.852365000
C        2.916383000      1.681545000      6.370965000
C        4.111417000      1.275970000      5.538603000
C        5.463337000      1.586917000      5.704558000
C        6.394855000      1.107580000      4.766675000
C        5.969646000      0.328250000      3.678380000
C        4.613668000      0.009782000      3.492790000
C        3.698855000      0.497457000      4.439215000
C       -0.488594000     -1.758855000      4.029295000
H       -1.440055000     -1.905509000      3.487889000
C       -0.832829000      0.787280000      3.699024000
C       -0.314881000      2.089388000      3.396363000
C       -1.143909000      3.202967000      3.293621000
C       -2.530664000      3.053043000      3.488775000
C       -3.082334000      1.791832000      3.784967000
C       -2.248873000      0.681576000      3.886189000
H        0.822945000      1.251959000      5.761566000
H        1.691499000     -0.136617000      6.489368000
H        3.079616000      1.551255000      7.453169000
H        2.667820000      2.745783000      6.199086000
H        5.792800000      2.193095000      6.555158000
H        7.457967000      1.339865000      4.888176000
H        6.705619000     -0.048978000      2.961053000
H        4.286792000     -0.602563000      2.652508000
H        0.229334000     -2.475597000      3.595584000
C       -0.695822000     -2.100496000      5.523794000
H        0.760558000      2.221909000      3.230699000
H       -0.728158000      4.186846000      3.059220000
H       -4.160707000      1.690282000      3.935925000
H       -2.697540000     -0.287772000      4.118202000
H       -1.403877000     -1.402579000      6.002692000
H        0.255437000     -2.060175000      6.081047000
H       -1.100316000     -3.122768000      5.619156000
Cl      -3.573317000      4.441790000      3.359408000


PCuCarb-R(kappa2-C-O-bound)
Charge: 0
Multiplicity: 2
Cu       0.931946894     -1.588066194      0.139935754
N        1.381912416     -1.300086371      2.015002349
P        1.444206316      0.155729412     -1.228365570
C        2.556022140     -1.664889159      2.669034698
C        3.606831038     -2.472329417      2.185774636
H        3.559704433     -2.898502338      1.180403233
C        4.703944779     -2.708592000      3.022751013
H        5.528623974     -3.334436511      2.661573176
C        4.772993134     -2.156579519      4.323972335
H        5.644790524     -2.364109372      4.954815088
C        3.736876961     -1.347217885      4.809445725
H        3.793735613     -0.917797751      5.816179682
C        2.624511426     -1.094362874      3.984823089
C        0.691642116     -0.488048617      2.903996850
C       -0.564749205      0.128495444      2.723898776
H       -1.130661131     -0.023597901      1.798407635
C       -1.085493946      0.909742901      3.763492816
H       -2.063355396      1.388066585      3.638478696
C       -0.378586040      1.080915960      4.976779508
H       -0.812292869      1.694937367      5.774016405
C        0.865446452      0.463676178      5.170461670
H        1.406276053      0.592710931      6.115184371
C        1.407548947     -0.323812782      4.138718212
C        2.430894011      1.409482575     -0.244700366
H        1.792945151      1.689214434      0.609455738
H        3.287590029      0.846416960      0.160190531
C        3.982791300      2.616540782     -1.889124616
C        2.841160096      2.612560653     -1.056084139
C        2.012095409      3.757539790     -1.071037623
H        1.125659257      3.778277190     -0.427528205
C        2.292502481      4.859524664     -1.889912656
H        1.628490684      5.731154045     -1.871033123
C        3.405756040      4.839909212     -2.744643333
H        3.616528319      5.689218823     -3.404792532
C        4.240410106      3.715667405     -2.739447983
C        5.484824858      3.472852226     -3.570249138
H        6.339759006      4.050031571     -3.166547869
H        5.362429846      3.781215148     -4.623517673
C        5.706228571      1.954522729     -3.408387937
H        6.759097944      1.644950054     -3.520939020
H        5.114526807      1.409101766     -4.165848521
C        5.136933123      1.614506892     -1.987374160
C        6.218936725      1.893064997     -0.887532635
H        6.791531242      2.814172559     -1.089288618
H        5.709667024      2.021022619      0.084894388
C        7.086726908      0.617531065     -0.852940199
H        7.918300265      0.674770252     -1.583067449
H        7.542749950      0.435389394      0.135749271
C        6.100771746     -0.462750707     -1.249764044
C        6.228636465     -1.848909291     -1.100794524
H        7.130715870     -2.281670439     -0.653358691
C        5.174671621     -2.675426238     -1.520221278
H        5.249243132     -3.762905823     -1.408666650
C        4.006662663     -2.114715841     -2.055104081
H        3.177718979     -2.770848353     -2.338879104
C        3.866763294     -0.719564868     -2.217397912
C        4.941544907      0.105301416     -1.823328680
C        2.550555131     -0.146004367     -2.695724077
H        2.028743436     -0.853322901     -3.360856661
H        2.685295178      0.806367388     -3.235076832
C        0.037637102      1.120481162     -1.895759509
C       -0.175040348      1.320673032     -3.275839301
H        0.530276696      0.926149708     -4.012985335
C       -1.297480641      2.032651830     -3.727135083
H       -1.446284248      2.180513762     -4.802667870
C       -2.218171833      2.559508288     -2.810272422
H       -3.091040088      3.117770798     -3.165986108
C       -2.016265546      2.365932475     -1.434179601
H       -2.729913754      2.772386093     -0.709604652
C       -0.903514839      1.645540698     -0.981757732
H       -0.764320724      1.493866297      0.094297135
O        1.593094032     -3.747522564     -0.242517564
N       -0.129276529     -5.243447931     -0.049299887
C        0.360572141     -4.006145098     -0.358443088
C       -0.518770061     -2.885285920     -0.834376333
C       -1.499054135     -5.738739816     -0.386056685
C       -1.710745664     -6.940918605      0.551456745
C       -0.296064677     -7.345255741      0.903445491
C        0.176960759     -8.503086599      1.525059641
C        1.551157103     -8.618191634      1.804409850
C        2.429111538     -7.576019683      1.467478048
C        1.970235015     -6.404478471      0.839519483
C        0.597599573     -6.308798039      0.562205293
C       -0.433659833     -2.634966553     -2.340512387
H       -0.712529457     -1.588118766     -2.553082093
C       -1.711322058     -2.506338284     -0.085706885
C       -1.901630858     -2.903633823      1.274408293
C       -3.033865845     -2.535916133      1.999747946
C       -4.015175141     -1.736170716      1.390245756
C       -3.858426672     -1.301350277      0.064764004
C       -2.726567304     -1.683006202     -0.658230131
H       -2.241288773     -4.940520805     -0.259404809
H       -1.496690580     -6.061817697     -1.440818764
H       -2.286373339     -7.743732538      0.062265845
H       -2.262777897     -6.645315630      1.464120227
H       -0.514913444     -9.308108514      1.795908098
H        1.935879065     -9.522457845      2.287963435
H        3.496687069     -7.671293165      1.693614627
H        2.650639754     -5.594876448      0.577073960
H        0.621512339     -2.741929600     -2.647350256
C       -1.298257371     -3.572971044     -3.209921100
H       -1.133769507     -3.502749236      1.773556038
H       -3.151770319     -2.853764167      3.039042004
H       -4.624546370     -0.673238823     -0.399400025
H       -2.630891791     -1.335680152     -1.689979212
H       -2.359106510     -3.543605215     -2.906247509
H       -0.952438105     -4.618857042     -3.140137245
H       -1.238637328     -3.272097301     -4.271550108
Cl      -5.439876801     -1.268932930      2.294842028


PCuCarb-R(kappa2-C-O-bound)-cation, singlet
Charge: +1
Multiplicity: 1
Cu       0.927848000     -1.728669000      0.220372000
N        1.499836000     -1.257163000      2.005621000
P        1.340886000      0.101792000     -1.062082000
C        2.773446000     -1.423997000      2.558571000
C        3.819377000     -2.245864000      2.096731000
H        3.704866000     -2.842147000      1.188145000
C        5.013891000     -2.269654000      2.828674000
H        5.841095000     -2.899642000      2.484775000
C        5.170634000     -1.499563000      4.001556000
H        6.113245000     -1.546621000      4.557105000
C        4.130939000     -0.676134000      4.465459000
H        4.257685000     -0.085857000      5.379005000
C        2.931538000     -0.629729000      3.739429000
C        0.848845000     -0.328565000      2.814019000
C       -0.466416000      0.157744000      2.680386000
H       -1.105380000     -0.181459000      1.858274000
C       -0.940966000      1.069428000      3.633900000
H       -1.960627000      1.459458000      3.548859000
C       -0.126296000      1.483817000      4.709706000
H       -0.522321000      2.193277000      5.444080000
C        1.181261000      0.989358000      4.857736000
H        1.797503000      1.305338000      5.706168000
C        1.675991000      0.084972000      3.907377000
C        2.330540000      1.312269000     -0.047332000
H        1.700921000      1.583896000      0.815146000
H        3.184093000      0.731675000      0.339149000
C        3.895621000      2.522265000     -1.672953000
C        2.750481000      2.522541000     -0.845804000
C        1.935217000      3.677053000     -0.839706000
H        1.049177000      3.700718000     -0.195954000
C        2.235740000      4.790467000     -1.635077000
H        1.586643000      5.672246000     -1.600553000
C        3.352412000      4.769960000     -2.485220000
H        3.578277000      5.628891000     -3.126943000
C        4.172422000      3.634875000     -2.499333000
C        5.417945000      3.393287000     -3.327237000
H        6.276530000      3.950779000     -2.905263000
H        5.306450000      3.725680000     -4.373874000
C        5.618365000      1.869599000     -3.196694000
H        6.667194000      1.548571000     -3.310247000
H        5.023971000      1.347973000     -3.968722000
C        5.037436000      1.508245000     -1.784496000
C        6.119164000      1.748105000     -0.675516000
H        6.696986000      2.670851000     -0.849634000
H        5.611270000      1.850115000      0.300876000
C        6.980034000      0.467391000     -0.681668000
H        7.814392000      0.543667000     -1.405959000
H        7.430978000      0.248372000      0.301550000
C        5.991828000     -0.594676000     -1.117859000
C        6.124329000     -1.986043000     -1.035893000
H        7.034032000     -2.435991000     -0.622827000
C        5.070509000     -2.796934000     -1.485184000
H        5.155109000     -3.888175000     -1.436057000
C        3.894549000     -2.214588000     -1.978104000
H        3.072144000     -2.860619000     -2.302850000
C        3.750592000     -0.813282000     -2.073967000
C        4.828588000     -0.002940000     -1.659371000
C        2.432447000     -0.223505000     -2.528835000
H        1.898320000     -0.913811000     -3.200173000
H        2.562496000      0.737179000     -3.054952000
C       -0.098424000      1.018791000     -1.695866000
C       -0.389731000      1.092936000     -3.075977000
H        0.269400000      0.627661000     -3.814320000
C       -1.527130000      1.781661000     -3.523001000
H       -1.737117000      1.837085000     -4.596501000
C       -2.383143000      2.405988000     -2.603826000
H       -3.266909000      2.947209000     -2.957538000
C       -2.100528000      2.338950000     -1.230216000
H       -2.761225000      2.828817000     -0.507421000
C       -0.971619000      1.645140000     -0.777164000
H       -0.765497000      1.602132000      0.297188000
O        1.450299000     -3.759417000      0.176008000
N       -0.141127000     -5.362399000     -0.210172000
C        0.323018000     -4.105601000     -0.304163000
C       -0.441224000     -2.951703000     -0.912047000
C       -1.467102000     -5.843044000     -0.713234000
C       -1.793317000     -7.051248000      0.184837000
C       -0.430208000     -7.475892000      0.684290000
C       -0.034532000     -8.651257000      1.328269000
C        1.302908000     -8.784643000      1.741492000
C        2.225651000     -7.750190000      1.516130000
C        1.844638000     -6.560148000      0.872747000
C        0.508224000     -6.450025000      0.464198000
C       -0.290801000     -2.753520000     -2.414438000
H       -0.496417000     -1.696068000     -2.652392000
C       -1.621034000     -2.478988000     -0.194505000
C       -1.890141000     -2.908386000      1.142947000
C       -3.029179000     -2.491414000      1.827650000
C       -3.933242000     -1.621337000      1.193008000
C       -3.693421000     -1.161684000     -0.115318000
C       -2.552180000     -1.580127000     -0.795196000
H       -2.208074000     -5.033437000     -0.665842000
H       -1.342265000     -6.162216000     -1.759858000
H       -2.316946000     -7.841233000     -0.376884000
H       -2.441044000     -6.759539000      1.032996000
H       -0.755893000     -9.454785000      1.509996000
H        1.627289000     -9.702162000      2.242913000
H        3.263413000     -7.867168000      1.844331000
H        2.561266000     -5.757636000      0.697822000
H        0.760463000     -2.945576000     -2.687577000
C       -1.196833000     -3.638726000     -3.298577000
H       -1.194544000     -3.584090000      1.651224000
H       -3.219592000     -2.833034000      2.847916000
H       -4.405995000     -0.484589000     -0.594186000
H       -2.388056000     -1.217679000     -1.812521000
H       -2.257773000     -3.556457000     -3.006912000
H       -0.901785000     -4.698892000     -3.251248000
H       -1.103889000     -3.314116000     -4.349116000
Cl      -5.360085000     -1.102000000      2.035826000


PCuCarb-R(kappa2-C-O-bound)-cation, triplet
Charge: +1
Multiplicity: 3
Cu       1.231864000     -1.155057000      0.465885000
N        1.376248000     -0.969101000      2.367252000
P        1.755828000      0.365934000     -1.108407000
C        2.550148000     -1.172933000      3.093294000
C        3.787036000     -1.631809000      2.603525000
H        3.923295000     -1.867607000      1.541833000
C        4.842490000     -1.775659000      3.515794000
H        5.814902000     -2.132584000      3.161931000
C        4.666823000     -1.474810000      4.880759000
H        5.507269000     -1.601103000      5.571053000
C        3.429252000     -1.008145000      5.371856000
H        3.309268000     -0.772790000      6.434588000
C        2.368278000     -0.854208000      4.475084000
C        0.430657000     -0.501795000      3.278708000
C       -0.908882000     -0.154361000      3.022485000
H       -1.330183000     -0.237645000      2.015130000
C       -1.692306000      0.292561000      4.096520000
H       -2.736307000      0.571172000      3.923920000
C       -1.153326000      0.385774000      5.395523000
H       -1.787027000      0.737102000      6.216093000
C        0.186812000      0.032596000      5.656867000
H        0.590044000      0.107717000      6.671912000
C        0.981568000     -0.411135000      4.596477000
C        2.900885000      1.682060000     -0.429423000
H        2.334511000      2.180143000      0.373983000
H        3.738883000      1.141819000      0.039441000
C        4.435607000      2.384216000     -2.351940000
C        3.348581000      2.656116000     -1.490743000
C        2.607086000      3.838460000     -1.711717000
H        1.758561000      4.062780000     -1.055522000
C        2.931027000      4.723248000     -2.749464000
H        2.339966000      5.634910000     -2.887095000
C        3.994381000      4.434134000     -3.618970000
H        4.236374000      5.112473000     -4.444907000
C        4.736013000      3.263233000     -3.416464000
C        5.909077000      2.745966000     -4.223508000
H        6.830486000      3.304622000     -3.966829000
H        5.763961000      2.856492000     -5.312572000
C        6.002876000      1.272583000     -3.775014000
H        7.015827000      0.844965000     -3.861101000
H        5.325395000      0.652366000     -4.389573000
C        5.483415000      1.269438000     -2.294555000
C        6.647626000      1.628404000     -1.307526000
H        7.301795000      2.422440000     -1.705395000
H        6.211145000      1.999879000     -0.362899000
C        7.377633000      0.292250000     -1.053199000
H        8.169394000      0.114139000     -1.806893000
H        7.865570000      0.249720000     -0.063837000
C        6.266783000     -0.727071000     -1.202450000
C        6.260180000     -2.068047000     -0.798516000
H        7.136981000     -2.508796000     -0.310645000
C        5.109845000     -2.840696000     -1.027264000
H        5.087973000     -3.894789000     -0.729915000
C        3.977891000     -2.264318000     -1.623002000
H        3.078184000     -2.871115000     -1.772272000
C        3.973417000     -0.913778000     -2.038882000
C        5.144333000     -0.151725000     -1.839456000
C        2.694417000     -0.294688000     -2.564633000
H        2.055680000     -1.046109000     -3.056723000
H        2.888100000      0.526532000     -3.272798000
C        0.322782000      1.288006000     -1.759919000
C        0.100854000      1.508611000     -3.134448000
H        0.806619000      1.135516000     -3.882102000
C       -1.033194000      2.217010000     -3.560713000
H       -1.194764000      2.383842000     -4.631163000
C       -1.949415000      2.717725000     -2.624559000
H       -2.830535000      3.273313000     -2.962820000
C       -1.735099000      2.505178000     -1.252814000
H       -2.446035000      2.894621000     -0.516721000
C       -0.610967000      1.787918000     -0.823857000
H       -0.454578000      1.618834000      0.248267000
O        0.862148000     -3.032187000     -0.148303000
N       -0.303049000     -4.988784000     -0.211618000
C       -0.240054000     -3.643040000     -0.335088000
C       -1.452138000     -2.868113000     -0.711146000
C       -1.482122000     -5.804710000     -0.657724000
C       -1.228344000     -7.208577000     -0.075717000
C        0.237917000     -7.181541000      0.288221000
C        1.070115000     -8.225943000      0.699089000
C        2.402914000     -7.943994000      1.046133000
C        2.886197000     -6.627072000      0.986423000
C        2.064154000     -5.565301000      0.573715000
C        0.737773000     -5.865986000      0.223776000
C       -1.372618000     -2.125048000     -2.025521000
H       -1.868844000     -1.143637000     -1.938265000
C       -2.561876000     -2.760132000      0.182053000
C       -2.539664000     -3.351438000      1.487680000
C       -3.610665000     -3.224506000      2.367240000
C       -4.749191000     -2.496398000      1.971760000
C       -4.812375000     -1.896134000      0.699538000
C       -3.737726000     -2.024833000     -0.176237000
H       -2.415049000     -5.351148000     -0.301080000
H       -1.488893000     -5.817008000     -1.759746000
H       -1.476844000     -7.998256000     -0.803303000
H       -1.844791000     -7.385247000      0.825088000
H        0.686763000     -9.250441000      0.754552000
H        3.065570000     -8.754247000      1.366419000
H        3.924212000     -6.416693000      1.263864000
H        2.441203000     -4.544735000      0.524395000
H       -0.311200000     -1.917122000     -2.245851000
C       -1.984091000     -2.907061000     -3.211412000
H       -1.653898000     -3.901896000      1.820804000
H       -3.567939000     -3.675472000      3.361931000
H       -5.703578000     -1.335438000      0.404347000
H       -3.808243000     -1.555499000     -1.160614000
H       -3.047449000     -3.139669000     -3.031424000
H       -1.450931000     -3.857800000     -3.381005000
H       -1.914326000     -2.307339000     -4.135745000
Cl      -6.089715000     -2.330335000      3.069917000


PCuCarb-R(C-bound)
Charge: 0
Multiplicity: 2
Cu      -0.009427099     -1.250484804     -0.002127261
N       -0.863827107     -2.274110932     -1.390242897
P        1.339597245      0.553019367     -0.613225729
C       -0.633215487     -3.590951798     -1.789242910
C        0.359913521     -4.481784790     -1.331435818
H        1.089072798     -4.173178465     -0.574436029
C        0.406878605     -5.771861199     -1.876163287
H        1.172645025     -6.473880330     -1.527842033
C       -0.513039448     -6.182335287     -2.866759120
H       -0.451130425     -7.196619743     -3.274976924
C       -1.500489500     -5.301772705     -3.332639904
H       -2.209710676     -5.622316773     -4.104203544
C       -1.565135206     -4.004754099     -2.796818016
C       -1.941618769     -1.829597325     -2.160794655
C       -2.534386051     -0.551529728     -2.169754660
H       -2.152346476      0.249010029     -1.528012048
C       -3.610260390     -0.318850480     -3.036406140
H       -4.079797054      0.670858362     -3.054551629
C       -4.096222720     -1.335217256     -3.889310461
H       -4.942955115     -1.125889481     -4.552037740
C       -3.500360234     -2.605258037     -3.899083620
H       -3.872886057     -3.387418501     -4.570076099
C       -2.418509894     -2.856235071     -3.038023214
C        2.689491492      1.235640613      0.487820393
H        2.193678520      1.514159028      1.431413145
H        3.351597005      0.380427256      0.699965529
C        4.495983476      2.202918225     -1.048371918
C        3.427837961      2.390808765     -0.142303986
C        2.997684126      3.714650816      0.102401170
H        2.177938349      3.883826603      0.808149171
C        3.590324709      4.810414204     -0.539083370
H        3.231690092      5.822603304     -0.322321722
C        4.623298497      4.613248608     -1.468677792
H        5.073157614      5.464997153     -1.990872043
C        5.067220697      3.308697355     -1.717149280
C        6.158536703      2.856985526     -2.666735767
H        7.157989114      3.060363553     -2.234365798
H        6.122333354      3.377615385     -3.639602164
C        5.897794491      1.340983922     -2.782653903
H        6.798256914      0.751489172     -3.025332918
H        5.150773412      1.151215414     -3.574474300
C        5.276958374      0.933822495     -1.401268994
C        6.412373253      0.659095535     -0.355542898
H        7.241756463      1.381771089     -0.439677347
H        5.988317922      0.753437251      0.660578009
C        6.835937026     -0.803759783     -0.606885878
H        7.628470081     -0.867153148     -1.378839603
H        7.231174317     -1.299707070      0.296828847
C        5.554095794     -1.437664171     -1.109060825
C        5.247076681     -2.799314275     -1.219966315
H        5.977382405     -3.561846373     -0.926910980
C        3.985172317     -3.170713696     -1.710068432
H        3.724894171     -4.229579923     -1.817143119
C        3.042538866     -2.190020204     -2.050170429
H        2.055115880     -2.493636531     -2.413113753
C        3.336859328     -0.813834077     -1.939491243
C        4.621172388     -0.445713877     -1.485314290
C        2.250914168      0.206138502     -2.201180571
H        1.510878035     -0.183433458     -2.918788159
H        2.654357960      1.157391602     -2.584973250
C        0.274062450      1.989915733     -0.993540147
C       -0.000528973      2.402179372     -2.314851534
H        0.459286131      1.893822032     -3.166459541
C       -0.874349011      3.473035548     -2.555562356
H       -1.076091754      3.782348887     -3.586771624
C       -1.483322637      4.144820276     -1.486014288
H       -2.162795764      4.982181922     -1.678749444
C       -1.218135281      3.739793672     -0.167870594
H       -1.689293206      4.255361509      0.675230371
C       -0.350860674      2.667186474      0.078120004
H       -0.152968262      2.360515977      1.111413592
O        0.457457050      0.779694937      2.950802446
N       -1.733680485      0.400348686      2.413257276
C       -0.405371041     -0.020680901      2.524609139
C       -0.067192129     -1.409618963      2.107199289
C       -2.821130195     -0.291700672      1.662779858
C       -3.832200778      0.825211159      1.338143809
C       -3.517752169      1.872368618      2.382463768
C       -4.248715812      2.991672546      2.783600594
C       -3.706673361      3.853863362      3.755386106
C       -2.442159565      3.586062966      4.303997888
C       -1.691230169      2.465716219      3.908572821
C       -2.248551129      1.608187196      2.943884706
C        1.417407983     -1.774689733      2.326161799
H        1.662202002     -2.661650343      1.710140278
C       -0.983607915     -2.503204923      2.582156648
C       -1.058857448     -3.741888957      1.909023166
C       -1.836480509     -4.801278836      2.389156300
C       -2.554233412     -4.633673335      3.581882097
C       -2.492712558     -3.426786363      4.292422188
C       -1.709920221     -2.378910434      3.791766728
H       -2.405013605     -0.792354273      0.773800240
H       -3.284201030     -1.060558324      2.303614707
H       -4.870433570      0.458806069      1.378946690
H       -3.667368505      1.237098400      0.323849517
H       -5.232443679      3.195185301      2.346619838
H       -4.271567939      4.732783445      4.083800257
H       -2.027116526      4.260323405      5.061697351
H       -0.709013573      2.263388497      4.335491449
H        2.044523397     -0.945697352      1.967322024
C        1.787596646     -2.075263345      3.793365588
H       -0.511738195     -3.880258738      0.973392160
H       -1.889637208     -5.745404750      1.839822670
H       -3.041134356     -3.312349719      5.231514428
H       -1.654468338     -1.447940644      4.365804919
H        2.864066725     -2.310337618      3.872025680
H        1.220299220     -2.937564875      4.183655595
H        1.577500086     -1.201062821      4.431886285
Cl      -3.536297150     -5.949738033      4.194488780


PCuCarb-R(C-bound)-cation, singlet
Charge: +1
Multiplicity: 1
Cu      -0.073055000     -1.257784000     -0.215586000
N       -1.086870000     -2.222124000     -1.491289000
P        1.235650000      0.571753000     -0.737274000
C       -0.922051000     -3.534941000     -1.946871000
C        0.148238000     -4.415511000     -1.695967000
H        1.005745000     -4.106802000     -1.090072000
C        0.104097000     -5.699805000     -2.257056000
H        0.928944000     -6.396126000     -2.074384000
C       -0.984838000     -6.104196000     -3.056457000
H       -0.995899000     -7.112239000     -3.482599000
C       -2.053837000     -5.226877000     -3.318704000
H       -2.892323000     -5.548515000     -3.945112000
C       -2.021366000     -3.941130000     -2.766785000
C       -2.286914000     -1.767104000     -2.062797000
C       -2.853983000     -0.483137000     -1.975073000
H       -2.353036000      0.320882000     -1.426536000
C       -4.065648000     -0.243967000     -2.640317000
H       -4.522871000      0.749337000     -2.584478000
C       -4.697758000     -1.259419000     -3.385139000
H       -5.645369000     -1.047762000     -3.890146000
C       -4.119574000     -2.537437000     -3.498713000
H       -4.607193000     -3.314768000     -4.095967000
C       -2.909869000     -2.789251000     -2.840809000
C        2.328471000      1.492417000      0.458723000
H        1.678828000      1.870083000      1.263142000
H        2.989149000      0.736504000      0.911091000
C        4.321377000      2.358768000     -0.888379000
C        3.100038000      2.598742000     -0.221607000
C        2.567135000      3.906517000     -0.259382000
H        1.625517000      4.114808000      0.258467000
C        3.218660000      4.941606000     -0.943024000
H        2.780935000      5.945678000     -0.948807000
C        4.416450000      4.691352000     -1.630186000
H        4.918019000      5.493375000     -2.182648000
C        4.958383000      3.400390000     -1.599031000
C        6.226872000      2.901660000     -2.258775000
H        7.114250000      3.227466000     -1.682609000
H        6.355092000      3.285530000     -3.285425000
C        6.053911000      1.370438000     -2.205503000
H        7.005168000      0.813816000     -2.197189000
H        5.476897000      1.030922000     -3.085249000
C        5.201445000      1.106336000     -0.914291000
C        6.129619000      1.025148000      0.346323000
H        6.933561000      1.779519000      0.321737000
H        5.521300000      1.214123000      1.249490000
C        6.646462000     -0.429787000      0.362036000
H        7.574585000     -0.534526000     -0.232251000
H        6.876503000     -0.794810000      1.377634000
C        5.514190000     -1.195227000     -0.291844000
C        5.302210000     -2.579509000     -0.314396000
H        6.001479000     -3.259289000      0.184749000
C        4.184031000     -3.084816000     -0.997816000
H        4.015699000     -4.166353000     -1.051375000
C        3.274122000     -2.207086000     -1.604373000
H        2.401042000     -2.606538000     -2.132342000
C        3.465926000     -0.809070000     -1.573538000
C        4.623439000     -0.309923000     -0.940508000
C        2.386937000      0.100157000     -2.118336000
H        1.787619000     -0.412856000     -2.886825000
H        2.789332000      1.033656000     -2.544530000
C        0.103619000      1.818826000     -1.433687000
C       -0.048074000      1.990223000     -2.826896000
H        0.539090000      1.395352000     -3.531559000
C       -0.954360000      2.935961000     -3.327607000
H       -1.057130000      3.062834000     -4.410560000
C       -1.719437000      3.717346000     -2.450324000
H       -2.422173000      4.458265000     -2.846104000
C       -1.580631000      3.548946000     -1.062918000
H       -2.171207000      4.159702000     -0.371905000
C       -0.680880000      2.602124000     -0.556208000
H       -0.582332000      2.486088000      0.529235000
O        0.846775000      0.375917000      3.075071000
N       -1.356126000      0.381689000      2.449519000
C       -0.103227000     -0.202647000      2.519235000
C        0.115130000     -1.568366000      1.916808000
C       -2.538867000     -0.112743000      1.679969000
C       -3.435599000      1.126265000      1.493595000
C       -2.938662000      2.068963000      2.564358000
C       -3.499816000      3.255472000      3.040293000
C       -2.815598000      3.986922000      4.028430000
C       -1.584420000      3.526891000      4.524744000
C       -1.003865000      2.336970000      4.056490000
C       -1.700239000      1.615192000      3.070242000
C        1.589092000     -1.991367000      1.840575000
H        1.718041000     -2.748978000      1.044730000
C       -0.805596000     -2.658845000      2.301854000
C       -0.722331000     -3.929195000      1.669551000
C       -1.527416000     -4.997997000      2.055332000
C       -2.418081000     -4.831291000      3.131204000
C       -2.491203000     -3.607602000      3.819783000
C       -1.698735000     -2.538115000      3.402744000
H       -2.207999000     -0.573135000      0.734932000
H       -3.063681000     -0.883711000      2.264335000
H       -4.501561000      0.869847000      1.600509000
H       -3.306848000      1.576712000      0.491513000
H       -4.460410000      3.608837000      2.651959000
H       -3.245511000      4.916724000      4.413561000
H       -1.062794000      4.100716000      5.297761000
H       -0.051400000      1.981588000      4.446461000
H        2.201934000     -1.123340000      1.563097000
C        2.121452000     -2.585258000      3.166349000
H       -0.024306000     -4.080721000      0.844161000
H       -1.466134000     -5.957951000      1.536336000
H       -3.154138000     -3.503006000      4.682841000
H       -1.736933000     -1.606508000      3.974981000
H        3.185851000     -2.847859000      3.044719000
H        1.568903000     -3.496872000      3.447103000
H        2.029634000     -1.847999000      3.979895000
Cl      -3.417695000     -6.158735000      3.630571000


PCuCarb-R(C-bound)-cation, triplet
Charge: +1
Multiplicity: 3
Cu      -0.012123000     -1.178730000     -0.223164000
N       -1.067375000     -2.319449000     -1.378157000
P        1.191695000      0.658560000     -0.858931000
C       -0.810042000     -3.599412000     -1.870209000
C        0.251992000     -4.462049000     -1.532841000
H        1.028829000     -4.155593000     -0.825913000
C        0.301796000     -5.725408000     -2.140615000
H        1.118367000     -6.411167000     -1.893916000
C       -0.684203000     -6.121854000     -3.065213000
H       -0.625838000     -7.113619000     -3.524099000
C       -1.746598000     -5.258991000     -3.412601000
H       -2.505220000     -5.581647000     -4.132994000
C       -1.805404000     -3.996830000     -2.819871000
C       -2.200154000     -1.862728000     -2.053943000
C       -2.809840000     -0.597462000     -1.952269000
H       -2.381805000      0.185106000     -1.317565000
C       -3.960769000     -0.353034000     -2.715718000
H       -4.452039000      0.623058000     -2.655425000
C       -4.487262000     -1.345619000     -3.564748000
H       -5.390563000     -1.134555000     -4.145681000
C       -3.864690000     -2.607590000     -3.687663000
H       -4.281117000     -3.363633000     -4.360980000
C       -2.715142000     -2.861774000     -2.938227000
C        2.282272000      1.538481000      0.372582000
H        1.616841000      1.908921000      1.167459000
H        2.915495000      0.760013000      0.826617000
C        4.315868000      2.399568000     -0.912418000
C        3.085965000      2.645212000     -0.263308000
C        2.574542000      3.962062000     -0.285613000
H        1.624341000      4.173692000      0.215540000
C        3.257162000      5.000294000     -0.933418000
H        2.835897000      6.011499000     -0.927420000
C        4.466245000      4.745368000     -1.599274000
H        4.993240000      5.551026000     -2.121976000
C        4.985654000      3.444812000     -1.586077000
C        6.258496000      2.937032000     -2.230644000
H        7.138812000      3.230287000     -1.626620000
H        6.417842000      3.343196000     -3.244266000
C        6.054663000      1.408567000     -2.219137000
H        6.994794000      0.833343000     -2.204477000
H        5.490417000      1.102506000     -3.119280000
C        5.169201000      1.129309000     -0.953689000
C        6.067620000      0.993616000      0.323972000
H        6.889308000      1.728906000      0.335980000
H        5.444126000      1.174380000      1.218359000
C        6.548985000     -0.473229000      0.313535000
H        7.486063000     -0.586427000     -0.264973000
H        6.749532000     -0.868093000      1.324319000
C        5.410950000     -1.193967000     -0.379822000
C        5.160353000     -2.570939000     -0.432014000
H        5.831673000     -3.279452000      0.065507000
C        4.037768000     -3.030537000     -1.139487000
H        3.838141000     -4.105571000     -1.213119000
C        3.162891000     -2.116670000     -1.744461000
H        2.283701000     -2.483201000     -2.286390000
C        3.398480000     -0.725276000     -1.691709000
C        4.557872000     -0.271823000     -1.027675000
C        2.356535000      0.226660000     -2.238141000
H        1.764632000     -0.247328000     -3.037205000
H        2.792923000      1.161837000     -2.624560000
C        0.078110000      1.946377000     -1.516627000
C        0.010800000      2.257421000     -2.890615000
H        0.658585000      1.751115000     -3.611491000
C       -0.888678000      3.230398000     -3.351840000
H       -0.926433000      3.466263000     -4.420660000
C       -1.726884000      3.903630000     -2.452339000
H       -2.422342000      4.667547000     -2.816150000
C       -1.668737000      3.598796000     -1.082559000
H       -2.315451000      4.125563000     -0.372835000
C       -0.777894000      2.622437000     -0.617939000
H       -0.742738000      2.396869000      0.454056000
O        0.875366000      0.303658000      2.950425000
N       -1.374228000      0.309824000      2.493148000
C       -0.124379000     -0.304188000      2.521546000
C        0.006912000     -1.707386000      2.032610000
C       -2.617883000     -0.215038000      1.848636000
C       -3.497677000      1.031747000      1.630007000
C       -2.918538000      2.028743000      2.606786000
C       -3.427606000      3.251863000      3.044315000
C       -2.665816000      4.028273000      3.937835000
C       -1.410995000      3.574477000      4.378541000
C       -0.881773000      2.347838000      3.947540000
C       -1.654586000      1.580649000      3.055679000
C        1.446899000     -2.177249000      1.808572000
H        1.461108000     -2.978614000      1.045129000
C       -0.941906000     -2.733761000      2.493448000
C       -1.061019000     -3.979332000      1.824010000
C       -1.907637000     -4.985345000      2.289528000
C       -2.641250000     -4.773882000      3.469301000
C       -2.523988000     -3.568089000      4.180983000
C       -1.686294000     -2.563652000      3.692216000
H       -2.362767000     -0.754760000      0.923409000
H       -3.114476000     -0.923156000      2.530454000
H       -4.561630000      0.811989000      1.813384000
H       -3.417055000      1.414133000      0.594693000
H       -4.406500000      3.600411000      2.699670000
H       -3.053612000      4.987798000      4.293482000
H       -0.830928000      4.184597000      5.078955000
H        0.087911000      1.995556000      4.295841000
H        2.056992000     -1.343053000      1.428476000
C        2.105864000     -2.738653000      3.093463000
H       -0.499661000     -4.156554000      0.904761000
H       -2.002775000     -5.928826000      1.745528000
H       -3.073208000     -3.428012000      5.115703000
H       -1.575640000     -1.644142000      4.275848000
H        3.133592000     -3.068195000      2.866925000
H        1.537494000     -3.600957000      3.479941000
H        2.146417000     -1.959636000      3.871856000
Cl      -3.695884000     -6.024720000      4.062498000


PCuCarb-CN(coupledproduct, O-bound)
Charge: 0
Multiplicity: 1
Cu       1.252766000     -2.132932000     -1.174315000
N       -0.417183000     -1.522511000      4.168837000
N       -0.446827000     -2.721892000     -1.839993000
P        3.236218000     -1.291876000     -1.574370000
C        0.816773000     -1.154824000      4.747781000
C        2.093999000     -1.027526000      4.165218000
H        2.271234000     -1.222557000      3.105217000
C        3.166416000     -0.666566000      4.990854000
H        4.163107000     -0.566752000      4.547062000
C        2.995699000     -0.439995000      6.373346000
C        1.736634000     -0.598001000      6.959119000
H        1.598105000     -0.448045000      8.035441000
C        0.645800000     -0.966217000      6.148700000
C       -1.361022000     -1.649556000      5.217663000
C       -2.678225000     -2.159733000      5.238204000
H       -3.171015000     -2.534423000      4.342698000
C       -3.361846000     -2.204390000      6.460951000
H       -4.384570000     -2.595054000      6.472314000
C       -2.765195000     -1.775898000      7.664349000
C       -1.442280000     -1.326266000      7.662207000
H       -0.951012000     -1.029564000      8.594951000
C       -0.733569000     -1.277621000      6.447253000
C        4.671339000     -1.824710000     -0.487229000
H        4.431299000     -1.462684000      0.525467000
H        4.633698000     -2.925487000     -0.463163000
C        6.750334000     -1.954211000     -1.973893000
C        6.003069000     -1.303262000     -0.965847000
C        6.492168000     -0.071798000     -0.474287000
H        5.927166000      0.449581000      0.306137000
C        7.674146000      0.499021000     -0.965940000
H        8.023290000      1.454043000     -0.559445000
C        8.395041000     -0.137837000     -1.988239000
H        9.307777000      0.314965000     -2.391064000
C        7.924149000     -1.358624000     -2.487429000
C        8.523533000     -2.213871000     -3.585365000
H        9.400604000     -2.774404000     -3.206053000
H        8.875881000     -1.619318000     -4.446432000
C        7.362451000     -3.164403000     -3.943847000
H        7.691219000     -4.133006000     -4.356610000
H        6.708721000     -2.685750000     -4.695858000
C        6.552447000     -3.333233000     -2.612020000
C        7.184465000     -4.464263000     -1.728952000
H        8.287383000     -4.448103000     -1.756528000
H        6.874049000     -4.309162000     -0.679392000
C        6.568300000     -5.775940000     -2.263784000
H        7.164956000     -6.188408000     -3.101135000
H        6.506657000     -6.567805000     -1.496009000
C        5.206537000     -5.324518000     -2.753692000
C        4.086317000     -6.110973000     -3.051541000
H        4.124839000     -7.201403000     -2.945120000
C        2.906721000     -5.478948000     -3.476635000
H        2.016402000     -6.072371000     -3.709947000
C        2.850339000     -4.081317000     -3.576868000
H        1.913712000     -3.599422000     -3.878215000
C        3.974199000     -3.276241000     -3.284627000
C        5.164720000     -3.918501000     -2.883472000
C        3.834085000     -1.769384000     -3.268457000
H        3.071520000     -1.431123000     -3.988334000
H        4.786094000     -1.258227000     -3.485705000
C        3.307797000      0.536537000     -1.514198000
C        3.665618000      1.337737000     -2.617349000
H        3.944117000      0.880868000     -3.570990000
C        3.666419000      2.737048000     -2.506568000
H        3.943011000      3.346600000     -3.373618000
C        3.320706000      3.352045000     -1.294857000
H        3.324895000      4.444488000     -1.211086000
C        2.962310000      2.562108000     -0.190127000
H        2.683961000      3.034404000      0.758319000
C        2.946555000      1.166305000     -0.302537000
H        2.644086000      0.556746000      0.556327000
C       -1.052815000     -3.964859000     -1.745054000
C       -0.574222000     -5.129970000     -1.106390000
H        0.402798000     -5.134110000     -0.613242000
C       -1.368410000     -6.282827000     -1.127511000
H       -1.005053000     -7.192757000     -0.635379000
C       -2.627143000     -6.300716000     -1.777064000
C       -3.106522000     -5.154944000     -2.424135000
H       -4.077151000     -5.171845000     -2.933406000
C       -2.326279000     -3.981090000     -2.415299000
C       -1.310869000     -1.931342000     -2.585247000
C       -1.144551000     -0.585954000     -2.979112000
H       -0.241714000     -0.031585000     -2.696153000
C       -2.152289000      0.020850000     -3.736296000
H       -2.033907000      1.064517000     -4.049939000
C       -3.323131000     -0.685945000     -4.105735000
C       -3.496529000     -2.020741000     -3.722999000
H       -4.402411000     -2.566511000     -4.012304000
C       -2.492636000     -2.654629000     -2.963935000
H       -3.223850000     -7.220008000     -1.776697000
H       -4.096705000     -0.181058000     -4.695672000
H       -3.330780000     -1.820893000      8.600934000
H        3.856081000     -0.155576000      6.987749000
C       -0.620474000     -1.490466000      2.674742000
C        0.348997000     -2.554495000      2.033106000
O        1.132726000     -2.192819000      1.129764000
C       -2.078463000     -1.688828000      2.243669000
C       -3.054618000     -0.743613000      2.630337000
C       -2.450752000     -2.691917000      1.334422000
C       -4.370447000     -0.829585000      2.168911000
C       -3.766627000     -2.792476000      0.854984000
C       -4.719471000     -1.864878000      1.286996000
H       -2.794240000      0.068040000      3.315514000
H       -1.715287000     -3.405500000      0.951964000
H       -5.120385000     -0.100107000      2.486495000
H       -4.032352000     -3.577124000      0.142272000
C       -0.203976000     -0.053061000      2.185475000
H        0.879319000      0.063939000      2.318670000
H       -0.683073000      0.646100000      2.892667000
C       -0.583279000      0.329056000      0.749939000
H       -0.194031000      1.338333000      0.531710000
H       -0.149551000     -0.369197000      0.014617000
H       -1.673524000      0.346343000      0.594389000
C        2.113294000     -6.998380000      2.978204000
C        1.246695000     -5.908307000      3.080373000
C        1.390794000     -4.799993000      2.220008000
C        2.410975000     -4.761768000      1.256047000
C        3.273789000     -5.867691000      1.164248000
C        3.131438000     -6.978565000      2.008665000
N        0.392042000     -3.824901000      2.535126000
H        1.999525000     -7.858175000      3.647959000
H        2.523183000     -3.905296000      0.591808000
H        4.064181000     -5.858606000      0.405373000
H        3.811669000     -7.831737000      1.911922000
C        0.125575000     -5.659515000      4.060471000
H       -0.539738000     -6.527322000      4.195484000
H        0.535725000     -5.395869000      5.053739000
C       -0.617970000     -4.471081000      3.430940000
H       -1.453666000     -4.819956000      2.802624000
H       -0.999245000     -3.759634000      4.166849000
Cl      -6.366832000     -1.979958000      0.708075000