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 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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 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-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 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