%nprocshared=24
%mem=120GB
#p wb97xd/genecp scrf=(solvent=dichloromethane) nosymm scf=xqc

prets-cat1_HInd_ONIOM_2cat2BAr4F-1_QM

0 1
 O	-13.947072000	-4.852733000	 7.684561000
 C	-14.722590000	-5.952112000	 7.746360000
 O	-16.019729000	-5.689569000	 7.714973000
 C	-16.491013000	-4.346264000	 7.467367000
 H	-17.481656000	-4.499541000	 7.037340000
 H	-15.851046000	-3.871510000	 6.720895000
 C	-14.199573000	-7.203710000	 7.851747000
 C	-12.719121000	-7.299180000	 7.932318000
 C	-11.896559000	-7.406518000	 9.091342000
 C	-11.837071000	-7.380977000	 6.851893000
 C	-10.603903000	-7.552321000	 8.683445000
 C	-12.199818000	-7.387158000	 10.493500000
 H	-12.025396000	-7.312449000	 5.790003000
 C	-9.529745000	-7.668757000	 9.622791000
 C	-11.180541000	-7.495325000	 11.374901000
 H	-13.221661000	-7.285406000	 10.834372000
 C	-9.838340000	-7.634698000	 10.937157000
 H	-8.505525000	-7.774037000	 9.289450000
 H	-11.391412000	-7.476250000	 12.436359000
 H	-9.047514000	-7.716966000	 11.671584000
 N	-10.553286000	-7.541796000	 7.324865000
 C	-16.573219000	-3.525688000	 8.740226000
 H	-17.044397000	-2.564123000	 8.512275000
 H	-17.182997000	-4.035152000	 9.490903000
 H	-15.583486000	-3.336439000	 9.163540000
 O	-13.606007000	-4.496579000	 10.530407000
 C	-12.667027000	-3.802545000	 11.175638000
 O	-12.701444000	-3.951704000	 12.488170000
 C	-13.686563000	-4.806443000	 13.109889000
 H	-13.427541000	-5.846716000	 12.897097000
 H	-14.668135000	-4.598958000	 12.679651000
 C	-11.753693000	-2.996893000	 10.548701000
 C	-11.880352000	-2.870853000	 9.074843000
 C	-11.085143000	-3.446711000	 8.036779000
 C	-12.832572000	-2.099851000	 8.409072000
 C	-11.572808000	-3.013411000	 6.836061000
 C	-9.919460000	-4.283651000	 8.065638000
 H	-13.653305000	-1.518127000	 8.804813000
 C	-10.956114000	-3.383228000	 5.598303000
 C	-9.344053000	-4.628490000	 6.891690000
 H	-9.507912000	-4.623599000	 9.007092000
 C	-9.868534000	-4.181419000	 5.652115000
 H	-11.345949000	-3.028984000	 4.653103000
 H	-8.464753000	-5.259714000	 6.896714000
 H	-9.380151000	-4.477349000	 4.733154000
 C	-10.731408000	-2.195128000	 11.233856000
 C	-9.777974000	-1.471720000	 10.445625000
 C	-10.640718000	-2.013450000	 12.639762000
 C	-8.827381000	-0.615841000	 11.044038000
 H	-9.718935000	-1.651431000	 9.376746000
 C	-9.697957000	-1.162906000	 13.208689000
 H	-11.324986000	-2.542852000	 13.286276000
 C	-8.793472000	-0.441753000	 12.425767000
 H	-8.104255000	-0.114433000	 10.408116000
 H	-9.679391000	-1.052495000	 14.288536000
 H	-8.068639000	 0.223926000	 12.880601000
 N	-12.637184000	-2.194693000	 7.049227000
 C	-13.643025000	-4.510699000	 14.592417000
 H	-14.366043000	-5.144257000	 15.113689000
 H	-12.650248000	-4.714645000	 15.003036000
 H	-13.899400000	-3.465441000	 14.788353000
 H	-13.536356000	-4.348358000	 9.567681000
 H	-13.013643000	-5.114530000	 7.558019000
 N	-13.871274000	 2.226833000	 10.157438000
 N	-12.561526000	 2.805560000	 12.239988000
 C	-13.889704000	 3.611171000	 10.501535000
 C	-13.203882000	 3.916402000	 11.603590000
 H	-14.386335000	 4.354082000	 9.893750000
 H	-13.072474000	 4.934831000	 11.941353000
 C	-14.287636000	 1.697189000	 8.891150000
 C	-13.361204000	 1.588050000	 7.817699000
 C	-15.642275000	 1.316559000	 8.699312000
 C	-13.805611000	 1.081792000	 6.582858000
 C	-11.919275000	 2.065246000	 7.945612000
 C	-16.038953000	 0.810758000	 7.447709000
 C	-16.687492000	 1.503444000	 9.793509000
 H	-13.129888000	 1.000888000	 5.741877000
 C	-15.126056000	 0.685261000	 6.407309000
 H	-11.707353000	 2.379759000	 8.982446000
 C	-10.915947000	 0.951419000	 7.620963000
 C	-11.677128000	 3.294167000	 7.065737000
 H	-17.066760000	 0.528412000	 7.263932000
 H	-16.200568000	 1.766786000	 10.754635000
 C	-17.488085000	 0.218870000	 10.052479000
 C	-17.622851000	 2.662741000	 9.437493000
 H	-15.450026000	 0.299193000	 5.449399000
 H	-9.880676000	 1.300618000	 7.819915000
 H	-11.109994000	 0.071487000	 8.263539000
 H	-10.979216000	 0.640038000	 6.557622000
 H	-11.772441000	 3.042845000	 5.988210000
 H	-10.660135000	 3.702058000	 7.248388000
 H	-12.417361000	 4.080561000	 7.317964000
 H	-18.184698000	-0.002112000	 9.216972000
 H	-18.088622000	 0.330370000	 10.980440000
 H	-16.804660000	-0.644667000	 10.181353000
 H	-18.137310000	 2.479662000	 8.470363000
 H	-17.036770000	 3.600972000	 9.362986000
 H	-18.393891000	 2.796790000	 10.223732000
 C	-11.394143000	 2.906501000	 13.075431000
 C	-11.453388000	 2.418281000	 14.411147000
 C	-10.152023000	 3.381490000	 12.554750000
 C	-10.278803000	 2.379726000	 15.182897000
 C	-12.754178000	 1.917696000	 15.027741000
 C	-9.011284000	 3.346337000	 13.379887000
 C	-9.995195000	 3.911032000	 11.131167000
 H	-10.290716000	 1.987369000	 16.191060000
 C	-9.074801000	 2.843052000	 14.672130000
 H	-13.604767000	 2.122283000	 14.348303000
 C	-12.697472000	 0.401792000	 15.252668000
 C	-13.080268000	 2.646593000	 16.339661000
 H	-8.053701000	 3.696076000	 13.017697000
 H	-10.947908000	 3.874699000	 10.581570000
 C	-9.022735000	 3.050831000	 10.316993000
 C	-9.558386000	 5.381512000	 11.134839000
 H	-8.181676000	 2.810497000	 15.282888000
 H	-13.684988000	 0.031443000	 15.600487000
 H	-12.442406000	-0.116456000	 14.305662000
 H	-11.932230000	 0.138350000	 16.013288000
 H	-12.386611000	 2.349568000	 17.153921000
 H	-14.115495000	 2.401279000	 16.660026000
 H	-13.010546000	 3.744773000	 16.199654000
 H	-8.000441000	 3.066163000	 10.748726000
 H	-8.967688000	 3.422646000	 9.271656000
 H	-9.390222000	 2.005807000	 10.287744000
 H	-8.558322000	 5.507003000	 11.599739000
 H	-10.296692000	 5.993976000	 11.695777000
 H	-9.504411000	 5.766146000	 10.094491000
 P	-12.921513000	 1.325684000	 11.341077000
 O	-14.199346000	 0.705958000	 12.309324000
 C	-14.318924000	-0.662285000	 12.021094000
 H	-13.380959000	-1.199293000	 12.275377000
 H	-14.559772000	-0.820200000	 10.947154000
 C	-15.441112000	-1.252256000	 12.859555000
 H	-15.607499000	-2.310792000	 12.571644000
 H	-15.174587000	-1.207917000	 13.936154000
 H	-16.380499000	-0.683883000	 12.697686000
 Cu	-11.199120000	 0.045000000	 10.748487000
 N	-14.984166000	-10.715276000	 2.992595000
 N	-12.812472000	-9.411371000	 2.913506000
 C	-14.083001000	-11.114209000	 1.958183000
 C	-12.939641000	-10.430752000	 1.919161000
 H	-14.277002000	-11.959596000	 1.313815000
 H	-12.143361000	-10.667747000	 1.226201000
 C	-16.085584000	-11.503492000	 3.477805000
 C	-15.860777000	-12.702880000	 4.217203000
 C	-17.414213000	-11.024022000	 3.307061000
 C	-16.956565000	-13.335318000	 4.835838000
 C	-14.481383000	-13.340080000	 4.360827000
 C	-18.475143000	-11.699017000	 3.936517000
 C	-17.726004000	-9.800691000	 2.453633000
 H	-16.818902000	-14.229376000	 5.429216000
 C	-18.243947000	-12.832748000	 4.702790000
 H	-13.724712000	-12.784885000	 3.784544000
 C	-14.003542000	-13.315712000	 5.814427000
 C	-14.470129000	-14.771048000	 3.804095000
 H	-19.492780000	-11.344559000	 3.838819000
 H	-16.801610000	-9.412625000	 1.980682000
 C	-18.315108000	-8.673182000	 3.310710000
 C	-18.675808000	-10.150384000	 1.299528000
 H	-19.071920000	-13.335075000	 5.186419000
 H	-13.002583000	-13.790418000	 5.895734000
 H	-13.909528000	-12.264248000	 6.149773000
 H	-14.705044000	-13.854322000	 6.485262000
 H	-15.140968000	-15.439859000	 4.382063000
 H	-13.444388000	-15.193283000	 3.856324000
 H	-14.792607000	-14.766565000	 2.740670000
 H	-19.325691000	-8.939511000	 3.686159000
 H	-18.398911000	-7.744248000	 2.708020000
 H	-17.661667000	-8.472303000	 4.184380000
 H	-19.691173000	-10.402455000	 1.671371000
 H	-18.285085000	-11.016587000	 0.728201000
 H	-18.762123000	-9.286788000	 0.605851000
 C	-11.541944000	-8.886475000	 3.331092000
 C	-11.121224000	-7.608263000	 2.879348000
 C	-10.655865000	-9.670232000	 4.121429000
 C	-9.819156000	-7.178295000	 3.193588000
 C	-12.021256000	-6.709864000	 2.040962000
 C	-9.362991000	-9.176062000	 4.391586000
 C	-11.056415000	-11.031185000	 4.675714000
 H	-9.450167000	-6.224599000	 2.841385000
 C	-8.964726000	-7.980517000	 3.944576000
 H	-13.044871000	-7.128901000	 1.993176000
 C	-12.148743000	-5.306893000	 2.654489000
 C	-11.513304000	-6.623393000	 0.598583000
 H	-8.663272000	-9.762784000	 4.972293000
 H	-12.107961000	-11.255328000	 4.426648000
 C	-10.968664000	-11.060716000	 6.208080000
 C	-10.213267000	-12.147955000	 4.051672000
 H	-7.965559000	-7.629223000	 4.169474000
 H	-12.943311000	-4.734696000	 2.130900000
 H	-12.415656000	-5.374634000	 3.729373000
 H	-11.201274000	-4.736272000	 2.561099000
 H	-10.478332000	-6.222003000	 0.560771000
 H	-12.170659000	-5.955508000	 0.002602000
 H	-11.529309000	-7.631357000	 0.132063000
 H	-9.926342000	-10.916155000	 6.560510000
 H	-11.330032000	-12.036864000	 6.593403000
 H	-11.607508000	-10.263195000	 6.640313000
 H	-9.146420000	-12.058772000	 4.346292000
 H	-10.284823000	-12.102943000	 2.943577000
 H	-10.590766000	-13.138399000	 4.384733000
 P	-14.252152000	-9.415689000	 3.943620000
 O	-15.078395000	-8.061563000	 3.278504000
 C	-15.089529000	-7.057088000	 4.260543000
 H	-14.058060000	-6.804579000	 4.587525000
 H	-15.685222000	-7.379784000	 5.139736000
 C	-15.727704000	-5.801207000	 3.689606000
 H	-15.662100000	-4.977522000	 4.430642000
 H	-15.203350000	-5.493948000	 2.761300000
 H	-16.795771000	-5.988147000	 3.454966000
 Cu	-14.097178000	-9.692602000	 6.155264000
 C	-14.983711000	-8.448936000	 7.905743000
 C	-16.360641000	-8.549849000	 7.588044000
 C	-14.314984000	-9.667680000	 8.246736000
 C	-17.017052000	-9.775981000	 7.584335000
 H	-16.914387000	-7.654481000	 7.342189000
 C	-15.003842000	-10.898857000	 8.245542000
 H	-13.294793000	-9.632944000	 8.620432000
 C	-16.349504000	-10.962104000	 7.896650000
 H	-18.070522000	-9.805414000	 7.323978000
 H	-14.470792000	-11.795529000	 8.546246000
 H	-16.871637000	-11.912363000	 7.886698000
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 H	-9.724161000	-7.620180000	 6.758929000
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 F	-20.067260000	 9.264502000	 7.266974000
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 F	-16.768724000	 5.616984000	 5.200219000
 F	-18.156560000	 4.782591000	 6.756892000
 F	-18.134211000	 3.065994000	 12.752888000
 F	-17.543853000	 3.317352000	 14.901533000
 F	-16.167408000	 2.257796000	 13.474719000
 F	-21.751125000	 10.030236000	 8.542555000
 C	-16.737472000	 6.276571000	 8.598705000
 H	-17.778923000	 6.038501000	 8.759443000
 C	-18.376217000	 7.706274000	 10.745209000
 C	-14.656570000	 7.240580000	 9.368393000
 H	-14.087054000	 7.784163000	 10.113516000
 C	-16.645136000	 9.806195000	 12.361992000
 H	-17.072430000	 9.196901000	 13.148692000
 C	-16.230680000	 6.709532000	 12.064215000
 C	-18.966475000	 8.257298000	 9.590716000
 H	-18.331555000	 8.601934000	 8.784068000
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 H	-17.585620000	 5.101332000	 11.583845000
 C	-15.611467000	 11.403671000	 10.299684000
 C	-15.841014000	 11.947188000	 11.571236000
 C	-14.673764000	 6.241940000	 13.894971000
 C	-16.378980000	 4.603336000	 13.301169000
 C	-20.361576000	 8.359836000	 9.467656000
 C	-15.315923000	 5.015899000	 14.114997000
 H	-14.985509000	 4.375786000	 14.922231000
 C	-20.609617000	 7.462812000	 11.720617000
 C	-16.625581000	 11.791790000	 13.951267000
 C	-21.173495000	 7.947774000	 10.532722000
 H	-22.251277000	 8.024750000	 10.444512000
 C	-13.998770000	 6.767507000	 8.225214000
 C	-14.724669000	 6.041183000	 7.268780000
 H	-14.231684000	 5.660952000	 6.382642000
 F	-21.845094000	 7.953679000	 7.675893000
 C	-15.896033000	 10.046788000	 10.071266000
 H	-15.770506000	 9.644362000	 9.076459000
 C	-16.089209000	 5.777423000	 7.455253000
 C	-16.370292000	 9.221734000	 11.110435000
 C	-19.211889000	 7.367695000	 11.828425000
 H	-18.779795000	 7.058288000	 12.768640000
 C	-16.366792000	 11.160932000	 12.605388000
 C	-15.132292000	 7.079614000	 12.865170000
 H	-14.617610000	 8.011073000	 12.675325000
 C	-16.826785000	 4.966155000	 6.419033000
 C	-17.068089000	 3.295864000	 13.603042000
 C	-13.495304000	 6.623853000	 14.757035000
 B	-16.757072000	 7.665361000	 10.862941000
 C	-21.006963000	 8.910025000	 8.219796000
 C	-21.519277000	 7.070643000	 12.859106000
 F	-13.865938000	 6.588948000	 16.089144000
 C	-12.526698000	 7.046015000	 8.059191000
 F	-12.297743000	 8.406033000	 8.167455000
 F	-12.056702000	 6.621517000	 6.828535000
 F	-11.827132000	 6.390174000	 9.053830000
 F	-22.381116000	 6.074788000	 12.436655000
 F	-20.807781000	 6.601827000	 13.950274000
 F	-22.260111000	 8.169366000	 13.255039000
 H	-15.624402000	 12.993856000	 11.752574000
 C	-15.076684000	 12.294706000	 9.205416000
 F	-13.858951000	 12.821672000	 9.595766000
 F	-15.964789000	 13.330947000	 8.981193000
 F	-17.530394000	 12.827832000	 13.807175000
 F	-13.033682000	 7.895564000	 14.463888000
 F	-12.465197000	 5.724874000	 14.550955000
 F	-14.896429000	 11.603897000	 8.019274000
 C	-16.041404000	 7.058018000	 9.540536000
 F	-8.475471000	-9.890344000	-6.249921000
 F	-17.554846000	-12.597679000	-1.649281000
 F	-12.007785000	-14.114317000	 2.000376000
 F	-7.915619000	-8.001627000	-5.171780000
 F	-16.637376000	-12.996796000	 0.369551000
 F	-16.101641000	-14.289334000	-1.386302000
 F	-12.517015000	-16.503660000	-5.533342000
 F	-12.169133000	-15.767530000	-7.626511000
 F	-14.257833000	-15.835916000	-6.787451000
 F	-9.960940000	-14.993565000	 2.271727000
 C	-14.064646000	-12.484378000	-1.842802000
 H	-13.931168000	-13.535562000	-2.067310000
 C	-11.035109000	-13.426120000	-1.984328000
 C	-13.207765000	-10.217474000	-1.842741000
 H	-12.430581000	-9.505293000	-2.080451000
 C	-9.747264000	-10.692103000	-3.930707000
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 C	-12.148219000	-12.538175000	-4.285957000
 C	-11.380309000	-13.701653000	-0.646418000
 H	-12.105485000	-13.084576000	-0.136623000
 C	-12.302705000	-13.872100000	-4.714825000
 H	-12.083945000	-14.687710000	-4.042860000
 C	-8.839495000	-9.800110000	-1.427749000
 C	-8.196541000	-9.384344000	-2.603487000
 C	-13.061867000	-11.782972000	-6.430584000
 C	-12.783156000	-14.166416000	-6.002400000
 C	-10.756385000	-14.742046000	 0.061176000
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 H	-13.522125000	-13.337263000	-7.847846000
 C	-9.374350000	-15.223459000	-1.887967000
 C	-7.902429000	-9.382619000	-5.096461000
 C	-9.773659000	-15.511733000	-0.575868000
 H	-9.296277000	-16.322377000	-0.037154000
 C	-14.435447000	-9.751477000	-1.338456000
 C	-15.455660000	-10.670426000	-1.057047000
 H	-16.395203000	-10.315286000	-0.653430000
 F	-11.664799000	-16.297567000	 1.586794000
 C	-9.969579000	-10.623233000	-1.521329000
 H	-10.459319000	-10.943659000	-0.609339000
 C	-15.283367000	-12.037534000	-1.310121000
 C	-10.444598000	-11.075759000	-2.767800000
 C	-9.989425000	-14.163252000	-2.573610000
 H	-9.661448000	-13.907922000	-3.573864000
 C	-8.643468000	-9.824299000	-3.857796000
 C	-12.579159000	-11.504851000	-5.141782000
 H	-12.527563000	-10.478742000	-4.798709000
 C	-16.404372000	-12.996948000	-0.993437000
 C	-12.930896000	-15.588443000	-6.486068000
 C	-13.494749000	-10.682345000	-7.367401000
 B	-11.656159000	-12.156638000	-2.784633000
 C	-11.106690000	-15.035646000	 1.498041000
 C	-8.283036000	-16.048663000	-2.523644000
 F	-12.734003000	-10.735117000	-8.521243000
 C	-14.692596000	-8.283466000	-1.107947000
 F	-14.868859000	-8.055118000	 0.243842000
 F	-15.839932000	-7.903877000	-1.781036000
 F	-13.645595000	-7.502106000	-1.561782000
 F	-8.669977000	-17.376114000	-2.555560000
 F	-8.014078000	-15.637643000	-3.817957000
 F	-7.125336000	-15.934635000	-1.775600000
 H	-7.326437000	-8.741572000	-2.551160000
 C	-8.310019000	-9.431198000	-0.064530000
 F	-9.311922000	-8.838903000	 0.675248000
 F	-7.243957000	-8.552112000	-0.145761000
 F	-6.591267000	-9.817303000	-5.027480000
 F	-13.342397000	-9.430269000	-6.796737000
 F	-14.826500000	-10.856651000	-7.697410000
 F	-7.891778000	-10.576150000	 0.588735000
 C	-13.002299000	-11.590530000	-2.080957000

-C -N -O -P -H -F -Br -B 0
6-31g(d)
*****
-Cu 0
lanl2dz
F  1  1.0
3.525    1.0000
*****

-Cu 0
lanl2dz


