%nprocshared=24
%mem=74GB
#p freq=noraman oniom(b3lyp empiricaldispersion=gd3/genecp:uff) nosymm geom=connectivity int=(grid=fine,acc2e=11) scf=(xqc,maxcyc=256)

Freq on preoptimised Cu16 cluster below iron full system, Fe-CO reduced QM region

0 1 0 1 0 1
 Cu-Cu3+1-0.00000             -1  -17.10574550    0.46768368   -0.04487458 L
 Cu-Cu3+1-0.00000             -1  -15.50181142   -1.55763986   -0.02167720 L
 Cu-Cu3+1-0.00000             -1  -13.87434692   -3.56195398   -0.00068013 L
 Cu-Cu3+1-0.00000             -1  -14.88561237    0.62244602   -1.35884426 L
 Cu-Cu3+1-0.00000             -1  -13.27169853   -1.41251906   -1.34578756 L
 Cu-Cu3+1-0.00000             -1  -11.64782872   -3.44095127   -1.30929034 L
 Cu-Cu3+1-0.00000             -1  -12.65590769    0.75550994   -2.64907193 L
 Cu-Cu3+1-0.00000             -1  -11.04169058   -1.28795327   -2.63757342 L
 Cu-Cu3+1-0.00000             -1   -9.41652900   -3.31971287   -2.60272434 L
 Cu-Cu3+1-0.00000             -1  -10.42271555    0.87868712   -3.94431687 L
 Cu-Cu3+1-0.00000             -1   -8.80786345   -1.16552027   -3.93118347 L
 Cu-Cu3+1-0.00000             -1   -7.18178791   -3.19722369   -3.89741684 L
 Cu-Cu3+1-0.00000             -1   -8.18643603    1.00036231   -5.23927558 L
 Cu-Cu3+1-0.00000             -1   -6.57088591   -1.04300397   -5.22501722 L
 Cu-Cu3+1-0.00000             -1   -4.94428148   -3.07392279   -5.19061014 L
 Cu-Cu3+1-0.00000             -1   -5.94711840    1.12324344   -6.53258984 L
 Cu-Cu3+1-0.00000             -1   -4.33148492   -0.92018428   -6.51688025 L
 Cu-Cu3+1-0.00000             -1   -2.70455989   -2.95310432   -6.48176765 L
 Cu-Cu3+1-0.00000             -1   -3.70425698    1.24489184   -7.82307627 L
 Cu-Cu3+1-0.00000             -1   -2.09108590   -0.80001856   -7.80499373 L
 Cu-Cu3+1-0.00000             -1   -0.46366745   -2.82602251   -7.77206521 L
 Cu-Cu3+1-0.00000             -1   -1.45634755    1.36458700   -9.10811375 L
 Cu-Cu3+1-0.00000             -1    0.16127760   -0.65551706   -9.09854396 L
 Cu-Cu3+1-0.00000             -1    1.77846265   -2.67592273   -9.06244474 L
 Cu-Cu3+1-0.00000             -1  -14.88869841    0.65027412    1.27036872 L
 Cu-Cu3+1-0.00000             -1  -13.27509910   -1.38525664    1.30301155 L
 Cu-Cu3+1-0.00000             -1  -11.65158617   -3.41441919    1.31072125 L
 Cu-Cu3+1-0.00000             -1  -12.65084785    0.80855259   -0.04314088 L
 Cu-Cu3+1-0.00000             -1  -11.02918539   -1.23809349   -0.02035602 L
 Cu-Cu3+1-0.00000             -1   -9.41091359   -3.29368584    0.00246249 L
 Cu-Cu3+1-0.00000             -1  -10.41631349    0.93669780   -1.33777898 L
 Cu-Cu3+1-0.00000             -1   -8.79508606   -1.11686461   -1.31412519 L
 Cu-Cu3+1-0.00000             -1   -7.17532272   -3.17428543   -1.29222196 L
 Cu-Cu3+1-0.00000             -1   -8.18104182    1.05861131   -2.63336297 L
 Cu-Cu3+1-0.00000             -1   -6.55929801   -0.99420176   -2.60823928 L
 Cu-Cu3+1-0.00000             -1   -4.93901453   -3.05209988   -2.58642847 L
 Cu-Cu3+1-0.00000             -1  -12.66280913    0.80882026    2.56367792 L
 Cu-Cu3+1-0.00000             -1  -11.04893341   -1.23505814    2.59744499 L
 Cu-Cu3+1-0.00000             -1   -9.42414227   -3.26669024    2.60771014 L
 Cu-Cu3+1-0.00000             -1   -7.17961963   -3.14721917    1.30102995 L
 Cu-Cu3+1-0.00000             -1   -6.56188558   -0.96919157   -0.01745702 L
 Cu-Cu3+1-0.00000             -1   -4.94165613   -3.02655177    0.00604855 L
 Cu-Cu3+1-0.00000             -1   -7.19293713   -3.11819168    3.90625222 L
 Cu-Cu3+1-0.00000             -1   -4.94634148   -2.99940763    2.59844011 L
 Cu-Cu3+1-0.00000             -1    8.49659784   -2.23317794   -5.18276901 L
 Cu-Cu3+1-0.00000             -1   -6.58545374   -0.93736725    5.19158510 L
 Cu-Cu3+1-0.00000             -1   -4.95848635   -2.96924041    5.20225555 L
 Cu-Cu3+1-0.00000             -1    8.48477051   -2.23862198   -2.57668497 L
 Cu-Cu3+1-0.00000             -1    7.48956022    1.99095713   -3.92830993 L
 Cu-Cu3+1-0.00000             -1    9.11499260   -0.04034839   -3.91761313 L
 Cu-Cu3+1-0.00000             -1   10.73007334   -2.08282326   -3.88656692 L
 Cu-Cu3+1-0.00000             -1   -4.34991587   -0.78876398    6.48697047 L
 Cu-Cu3+1-0.00000             -1   -2.72255036   -2.82105264    6.49755950 L
 Cu-Cu3+1-0.00000             -1   -0.47565205   -2.70246530    5.18937301 L
 Cu-Cu3+1-0.00000             -1    1.76555951   -2.58168196    3.89602409 L
 Cu-Cu3+1-0.00000             -1    4.00485810   -2.45967094    2.60490218 L
 Cu-Cu3+1-0.00000             -1    6.24284042   -2.33819937    1.31170692 L
 Cu-Cu3+1-0.00000             -1    8.47985785   -2.21447829    0.01687464 L
 Cu-Cu3+1-0.00000             -1    9.09497538   -0.03697464   -1.30023707 L
 Cu-Cu3+1-0.00000             -1   10.71641780   -2.09016482   -1.27822592 L
 Cu-Cu3+1-0.00000             -1    9.72101888    2.14044259   -2.63057022 L
 Cu-Cu3+1-0.00000             -1   11.34517206    0.10798046   -2.62036249 L
 Cu-Cu3+1-0.00000             -1   12.95874125   -1.93701012   -2.58634071 L
 Cu-Cu3+1-0.00000             -1   -3.72593277    1.40287226    7.75079386 L
 Cu-Cu3+1-0.00000             -1   -2.11271185   -0.64155089    7.77836587 L
 Cu-Cu3+1-0.00000             -1   -0.48552757   -2.66811119    7.79149524 L
 Cu-Cu3+1-0.00000             -1   -1.48214569    1.55548882    6.43624494 L
 Cu-Cu3+1-0.00000             -1    0.13928655   -0.49774049    6.45504568 L
 Cu-Cu3+1-0.00000             -1    1.76071488   -2.55094581    6.48262959 L
 Cu-Cu3+1-0.00000             -1    0.75829913    1.68155771    5.14680190 L
 Cu-Cu3+1-0.00000             -1    2.37944390   -0.37670815    5.16844103 L
 Cu-Cu3+1-0.00000             -1    4.00195918   -2.42989797    5.19604922 L
 Cu-Cu3+1-0.00000             -1    2.99776617    1.80250922    3.85595059 L
 Cu-Cu3+1-0.00000             -1    4.61819994   -0.25521364    3.87815818 L
 Cu-Cu3+1-0.00000             -1    6.24058762   -2.30800700    3.90390854 L
 Cu-Cu3+1-0.00000             -1    8.47727144   -2.18478199    2.60994412 L
 Cu-Cu3+1-0.00000             -1   10.71288769   -2.06346777    1.31457306 L
 Cu-Cu3+1-0.00000             -1   11.32562602    0.11108521   -0.00309186 L
 Cu-Cu3+1-0.00000             -1   12.94712643   -1.93597289    0.02025175 L
 Cu-Cu3+1-0.00000             -1   11.94865099    2.28705750   -1.33374384 L
 Cu-Cu3+1-0.00000             -1   13.57176407    0.25741158   -1.32668345 L
 Cu-Cu3+1-0.00000             -1   15.18517526   -1.77772965   -1.29396132 L
 Cu-Cu3+1-0.00000             -1   -1.48181053    1.54953070    9.03929638 L
 Cu-Cu3+1-0.00000             -1    0.13535065   -0.47050574    9.07533677 L
 Cu-Cu3+1-0.00000             -1    1.75286501   -2.49072823    9.08533612 L
 Cu-Cu3+1-0.00000             -1    0.76032488    1.69967656    7.74819861 L
 Cu-Cu3+1-0.00000             -1    2.38763741   -0.32695991    7.78160664 L
 Cu-Cu3+1-0.00000             -1    4.00079009   -2.37178573    7.79991586 L
 Cu-Cu3+1-0.00000             -1    3.00130532    1.82601017    6.45897577 L
 Cu-Cu3+1-0.00000             -1    4.62835657   -0.20573217    6.49401265 L
 Cu-Cu3+1-0.00000             -1    6.24376878   -2.24879098    6.50988410 L
 Cu-Cu3+1-0.00000             -1    5.24097104    1.94840012    5.16724783 L
 Cu-Cu3+1-0.00000             -1    6.86733020   -0.08341422    5.20177494 L
 Cu-Cu3+1-0.00000             -1    8.48258943   -2.12761689    5.21594338 L
 Cu-Cu3+1-0.00000             -1    9.10486480    0.03845242    3.90898868 L
 Cu-Cu3+1-0.00000             -1   10.71882151   -2.00693912    3.92063899 L
 Cu-Cu3+1-0.00000             -1   11.33831705    0.16058254    2.61419579 L
 Cu-Cu3+1-0.00000             -1   12.95273333   -1.88173108    2.62674738 L
 Cu-Cu3+1-0.00000             -1   11.94503866    2.31369666    1.28621311 L
 Cu-Cu3+1-0.00000             -1   13.56830719    0.28495941    1.32230218 L
 Cu-Cu3+1-0.00000             -1   15.18160152   -1.75168143    1.33502487 L
 Cu-Cu3+1-0.00000             -1   14.17158496    2.43395766   -0.02303171 L
 Cu-Cu3+1-0.00000             -1   15.79855210    0.42928325   -0.00074634 L
 Cu-Cu3+1-0.00000             -1   17.40209896   -1.59622672    0.02201260 L
 Cu-Cu3+1-0.00000             -1    3.00005070    1.77966532    1.26471612 L
 Cu-Cu3+1-0.00000             -1    4.62146672   -0.27856032    1.28787583 L
 Cu-Cu3+1-0.00000             -1    2.38268585   -0.40088495    2.57968868 L
 Cu-Cu3+1-0.00000             -1    0.76084221    1.65663256    2.55739749 L
 Cu-Cu3+1-0.00000             -1    0.14273269   -0.52382532    3.87163736 L
 Cu-Cu3+1-0.00000             -1   -1.47923460    1.53443276    3.84973253 L
 Cu-Cu3+1-0.00000             -1   -2.09752145   -0.64495212    5.16474924 L
 Cu-Cu3+1-0.00000             -1   -3.71953406    1.40858510    5.14616152 L
 Cu-Cu3+1-0.00000             -1    0.78203929    1.54138210   -7.81443943 L
 Cu-Cu3+1-0.00000             -1   -1.46444888    1.42406776   -6.50573017 L
 Cu-Cu3+1-0.00000             -1    2.40894536   -0.48501768   -7.80118139 L
 Cu-Cu3+1-0.00000             -1    0.15716188   -0.62916074   -6.47783132 L
 Cu-Cu3+1-0.00000             -1   -5.94389121    1.18047567   -3.92725718 L
 Cu-Cu3+1-0.00000             -1   -5.94664210    1.21213136   -1.33495478 L
 Cu-Cu3+1-0.00000             -1   -4.32795578   -0.82158761    1.28069440 L
 Cu-Cu3+1-0.00000             -1   -5.94948384    1.23619593    1.25809693 L
 Cu-Cu3+1-0.00000             -1   -5.95443044    1.25971834    3.85049109 L
 Cu-Cu3+1-0.00000             -1   -4.33265753   -0.79277360    3.87060715 L
 Cu-Cu3+1-0.00000             -1    5.25557217    1.84299189   -5.22578640 L
 Cu-Cu3+1-0.00000             -1    5.24309985    1.87220963   -2.62175110 L
 Cu-Cu3+1-0.00000             -1    5.23833659    1.90095892   -0.02935125 L
 Cu-Cu3+1-0.00000             -1    6.24620788   -2.36445190   -1.28126668 L
 Cu-Cu3+1-0.00000             -1    6.25086591   -2.38698613   -3.87386405 L
 Cu-Cu3+1-0.00000             -1    6.26168236   -2.38059439   -6.48053447 L
 Cu-Cu3+1-0.00000             -1    6.88175186   -0.18913581   -5.21473228 L
 Cu-Cu3+1-0.00000             -1    6.86278922   -0.18579380   -2.59767799 L
 Cu-Cu3+1-0.00000             -1    4.00786271   -2.48466601    0.01355187 L
 Cu-Cu3+1-0.00000             -1    6.85814831   -0.15748268   -0.00603965 L
 Cu-Cu3+1-0.00000             -1    4.01603711   -2.53491499   -5.16926493 L
 Cu-Cu3+1-0.00000             -1    4.01188213   -2.51118143   -2.57830748 L
 Cu-Cu3+1-0.00000             -1    1.77239087   -2.63408704   -1.28353873 L
 Cu-Cu3+1-0.00000             -1    1.77591800   -2.66019307   -3.87301349 L
 Cu-Cu3+1-0.00000             -1    4.02244999   -2.52937207   -7.77400559 L
 Cu-Cu3+1-0.00000             -1   -0.46447440   -2.78298289   -2.58037652 L
 Cu-Cu3+1-0.00000             -1   -2.70371815   -2.90486025   -1.28806166 L
 Cu-Cu3+1-0.00000             -1   -0.46723367   -2.75770381    0.00969955 L
 Cu-Cu3+1-0.00000             -1    1.76883577   -2.60808437    1.30646406 L
 Cu-Cu3+1-0.00000             -1   -0.46132203   -2.80877552   -5.16996985 L
 Cu-Cu3+1-0.00000             -1    1.77883625   -2.68148610   -6.45907044 L
 Cu-Cu3+1-0.00000             -1   -2.70095759   -2.92943482   -3.87882007 L
 Cu-Cu3+1-0.00000             -1   -0.47138323   -2.73051871    2.59999948 L
 Cu-Cu3+1-0.00000             -1   -2.70673875   -2.87997213    1.30328553 L
 Cu-Cu3+1-0.00000             -1   -2.71178685   -2.85025305    3.89453163 L
 Cu-Cu3+1-0.00000             -1   -5.96510083    1.25442857    6.45717337 L
 Cu-Cu3+1-0.00000             -1   -8.20009735    1.10683990    5.15941738 L
 Cu-Cu3+1-0.00000             -1  -10.43340857    0.95661825    3.86306217 L
 Cu-Cu3+1-0.00000             -1   -6.56636783   -0.94225953    2.57432463 L
 Cu-Cu3+1-0.00000             -1   -8.81815139   -1.08592398    3.89387034 L
 Cu-Cu3+1-0.00000             -1  -10.42037426    0.96228017    1.25478916 L
 Cu-Cu3+1-0.00000             -1   -8.79890965   -1.08973461    1.27674036 L
 Cu-Cu3+1-0.00000             -1   -8.18256170    1.08841174   -0.03892225 L
 Cu-Cu3+1-0.00000             -1    5.23555914    1.92538553    2.56354865 L
 Cu-Cu3+1-0.00000             -1    7.47878481    2.07015638    3.87381578 L
 Cu-Cu3+1-0.00000             -1    9.71385787    2.19239062    2.57967900 L
 Cu-Cu3+1-0.00000             -1    9.70769966    2.16715224   -0.02558339 L
 Cu-Cu3+1-0.00000             -1    6.85569051   -0.13240986    2.58542521 L
 Cu-Cu3+1-0.00000             -1    9.09143980   -0.00997635    1.29117353 L
 Cu-Cu3+1-0.00000             -1    7.47617899    2.01944561   -1.32380747 L
 Cu-Cu3+1-0.00000             -1    0.77200048    1.57677927   -5.21266713 L
 Cu-Cu3+1-0.00000             -1    3.01944121    1.69515527   -6.52109482 L
 Cu-Cu3+1-0.00000             -1    4.64632264   -0.33772796   -6.51048131 L
 Cu-Cu3+1-0.00000             -1    2.39414661   -0.48025814   -5.18787451 L
 Cu-Cu3+1-0.00000             -1    2.38994365   -0.45352793   -2.59957598 L
 Cu-Cu3+1-0.00000             -1    3.00827417    1.72530638   -3.91773500 L
 Cu-Cu3+1-0.00000             -1    4.62897058   -0.33307562   -3.89425060 L
 Cu-Cu3+1-0.00000             -1    4.62468841   -0.30538247   -1.30359089 L
 Cu-Cu3+1-0.00000             -1    3.00363905    1.75320920   -1.32654473 L
 Cu-Cu3+1-0.00000             -1   -3.71538893    1.38632345    2.55517187 L
 Cu-Cu3+1-0.00000             -1    2.38596800   -0.42730353   -0.00981166 L
 Cu-Cu3+1-0.00000             -1   -2.09350546   -0.67267940    2.57639383 L
 Cu-Cu3+1-0.00000             -1    0.15373356   -0.60268926   -3.89486048 H
 Cu-Cu3+1-0.00000             -1   -4.32458625   -0.84646149   -1.31061387 H
 Cu-Cu3+1-0.00000             -1   -2.08285296   -0.75039849   -5.19151449 H
 Cu-Cu3+1-0.00000             -1   -4.32153985   -0.87224102   -3.90077425 H
 Cu-Cu3+1-0.00000             -1   -1.47240907    1.48349590   -1.32931646 H
 Cu-Cu3+1-0.00000             -1   -3.70857514    1.33342410   -2.62795636 H
 Cu-Cu3+1-0.00000             -1   -1.46879476    1.45500189   -3.91953097 H
 Cu-Cu3+1-0.00000             -1    0.76824781    1.60290156   -2.62289841 H
 Cu-Cu3+1-0.00000             -1   -2.08611746   -0.72449872   -2.60294747 H
 Cu-Cu3+1-0.00000             -1   -2.08891400   -0.69898884   -0.01326802 H
 Cu-Cu3+1-0.00000             -1    0.14995440   -0.57656793   -1.30647309 H
 Cu-Cu3+1-0.00000             -1   -3.70525106    1.30344825   -5.21865251 H
 Cu-Cu3+1-0.00000             -1   -3.71100225    1.35857264   -0.03632294 H
 Cu-Cu3+1-0.00000             -1   -1.47555144    1.50676578    1.26018847 H
 Cu-Cu3+1-0.00000             -1    0.76389947    1.63041074   -0.03270151 H
 Cu-Cu3+1-0.00000             -1    0.14675897   -0.55052206    1.28316213 H
 Cu-Cu3+1-0.00000             -1    7.47232244    2.04735133    1.26927564 H
 Cu-Cu3+1-0.00000             -1   -8.18793173    1.11228710    2.55317199 H
 N-N_R            0    0.07327700    7.45168300   -1.42645900 H
 N-N_R            0    0.34812300    6.64809300    1.26430300 H
 N-N_R            0   -2.47738400    6.53693700    1.52369200 H
 N-N_R            0   -2.76471200    7.35260700   -1.16196400 H
 C-C_R            0   -0.25678800    7.90783000   -2.68882300 H
 C-C_R            0    0.94315600    8.05953900   -3.48341600 H
 C-C_R            0    1.98696700    7.68445300   -2.70784100 H
 C-C_R            0    1.45139700    7.32131400   -1.41338600 H
 C-C_R            0    2.23280500    6.94375100   -0.31411500 H
 C-C_R            0    1.69421100    6.64600600    0.94158900 H
 C-C_R            0    2.48604000    6.40576300    2.13222400 H
 C-C_R            0    1.62366100    6.30824100    3.16952800 H
 C-C_R            0    0.28857500    6.45421300    2.63048000 H
 C-C_R            0   -0.87377400    6.43309600    3.40641300 H
 C-C_R            0   -2.15517000    6.35215800    2.85353500 H
 C-C_R            0   -3.35301500    6.08805100    3.62151200 H
 C-C_R            0   -4.39266300    6.09939900    2.75699900 H
 C-C_R            0   -3.85332100    6.40931700    1.44675000 H
 C-C_R            0   -4.63386300    6.65850000    0.31276200 H
 C-C_R            0   -4.10284400    7.11267400   -0.90028300 H
 C-C_R            0   -4.89360700    7.44117600   -2.06647800 H
 C-C_R            0   -4.04130900    7.89874400   -3.01324100 H
 C-C_R            0   -2.70698200    7.83120300   -2.45708300 H
 C-C_R            0   -1.54700500    8.19290700   -3.15382200 H
 H-H_             0    0.98365800    8.40761200   -4.50783500 H
 H-H_             0    3.03171400    7.66226300   -2.99074700 H
 H-H_             0    3.56550000    6.33966300    2.18082100 H
 H-H_             0    1.87134000    6.15261700    4.21188300 H
 H-H_             0   -3.39493800    5.91356700    4.68916400 H
 H-H_             0   -5.43368200    5.92774300    2.99872400 H
 H-H_             0   -5.96805100    7.34139400   -2.15294000 H
 H-H_             0   -4.29558800    8.24704500   -4.00635100 H
 Fe-              0   -1.20491000    6.83916200   -0.00119900 H
 C-C_R            0   -1.69463100    8.65417200   -4.56180400 L H-H_ 216   0.0000
 C-C_R            0   -1.77768900   10.03161500   -4.98730900 L
 C-C_R            0   -1.75275200    7.62253100   -5.51739700 L
 C-C_R            0   -1.91681300   10.23024000   -6.39640700 L
 C-C_R            0   -1.88925200    7.90262300   -6.87138200 L
 H-H_             0   -1.69114500    6.58558200   -5.20687700 L
 C-C_R            0   -1.96847800    9.16302800   -7.29576700 L
 H-H_             0   -1.98985000   11.20607300   -6.84846600 L
 H-H_             0   -1.93134900    7.08973100   -7.58539100 L
 H-H_             0   -2.07464100    9.36282900   -8.35495500 L
 C-C_R            0   -0.73662600    6.31917500    4.88233700 L H-H_ 206   0.0000
 C-C_R            0   -0.63307000    5.01705900    5.39000300 L
 C-C_R            0   -0.72845300    7.48914900    5.85386400 L
 C-C_R            0   -0.53157000    4.78459800    6.75685700 L
 H-H_             0   -0.63838200    4.16776300    4.71664100 L
 C-C_R            0   -0.62342000    7.12234400    7.22579000 L
 C-C_R            0   -0.52862100    5.79042600    7.63381700 L
 H-H_             0   -0.45749300    3.76820000    7.11662900 L
 H-H_             0   -0.60893800    7.84611200    8.02486200 L
 H-H_             0   -0.44992400    5.56773000    8.69091900 L
 C-C_R            0    3.71275600    7.02443500   -0.43651000 L H-H_ 201   0.0000
 C-C_R            0    4.49884400    5.86259600   -0.38414000 L
 C-C_R            0    4.33749500    8.27577900   -0.56119900 L
 C-C_R            0    5.90004300    5.94790100   -0.46159500 L H-H_ 296   0.0000
 H-H_             0    4.02084500    4.89561300   -0.27689800 L
 C-C_R            0    5.72810600    8.36306200   -0.65006900 L
 H-H_             0    3.74520300    9.18232900   -0.58791700 L
 C-C_R            0    6.50818400    7.20562600   -0.60318200 L
 H-H_             0    6.20278400    9.33053400   -0.75068000 L
 H-H_             0    7.58578300    7.29193600   -0.66808200 L
 C-C_R            0   -6.11115900    6.58259100    0.45875100 L H-H_ 211   0.0000
 C-C_R            0   -6.87597300    7.75966200    0.48473300 L
 C-C_R            0   -6.74264400    5.34459700    0.65160400 L
 C-C_R            0   -8.25494900    7.69826900    0.69577600 L
 H-H_             0   -6.40060900    8.72384400    0.35175100 L
 C-C_R            0   -8.12484500    5.28123100    0.89722500 L H-H_ 292   0.0000
 H-H_             0   -6.15290300    4.43502900    0.64309900 L
 C-C_R            0   -8.87879800    6.46607000    0.90503500 L
 H-H_             0   -8.83932300    8.60913300    0.71254200 L
 H-H_             0   -9.94644600    6.43901400    1.08436100 L
 C-C_3            0   -1.83145500   12.50076200   -4.74352800 L
 H-H_             0   -0.98647100   12.65086200   -5.45308100 L
 H-H_             0   -2.80134100   12.59467300   -5.28250500 L
 H-H_             0   -1.79067800   13.35383900   -4.02794600 L
 C-C_3            0   -0.43415100   11.20350600   -3.31225400 L
 H-H_             0   -0.40193500   10.45935600   -2.49697300 L
 H-H_             0    0.41908200   11.02291300   -4.00361400 L
 H-H_             0   -0.25988100   12.17902700   -2.80425800 L
 C-C_3            0   -2.85595900   11.12820500   -3.08512400 L
 H-H_             0   -3.81013400   10.89220700   -3.60710400 L
 H-H_             0   -2.69069700   10.38752900   -2.28293000 L
 H-H_             0   -2.99199100   12.09382500   -2.54739800 L
 C-C_3            0    0.34754300    9.25379400    4.56593700 L
 H-H_             0    1.29890100    8.88723900    5.01280300 L
 H-H_             0    0.25015100    8.84092100    3.54695400 L
 H-H_             0    0.43893800   10.35387700    4.41949100 L
 C-C_3            0   -0.78560900    9.85835900    6.57724000 L
 H-H_             0   -1.65393300    9.69340200    7.25450500 L
 H-H_             0    0.16404400    9.77090900    7.15203100 L
 H-H_             0   -0.84833700   10.91820400    6.23957400 L
 C-C_3            0   -2.07884400    9.15784900    4.69685400 L
 H-H_             0   -2.04771900    8.77962000    3.65971800 L
 H-H_             0   -2.94109900    8.69437100    5.22658400 L
 H-H_             0   -2.28877200   10.24630400    4.59138000 L
 N-N_3            0   -1.72521200   11.18692400   -4.04624600 L
 N-N_3            0   -0.81069200    8.91051500    5.42751300 L
 C-C_3            0   -8.77653600    3.96180900    1.15225700 H
 H-H_             0   -9.86386700    4.06562800    1.21581700 H
 H-H_             0   -8.55407900    3.30566600    0.30979900 H
 S-S_3+2          0   -8.13688100    3.27683900    2.76214300 H
 C-C_3            0    6.72892300    4.70679300   -0.40811100 H
 H-H_             0    6.26724600    3.96138500   -1.05957600 H
 H-H_             0    7.73827100    4.90006500   -0.78372800 H
 S-S_3+2          0    6.82250800    4.12748900    1.35587500 H
 C-C_1            0   -1.24191300    5.25475000   -0.67807600 H
 O-O_1            0   -1.29915800    4.25372400   -1.24586300 H

 1 2 1.0 4 1.0 25 1.0
 2 3 1.0 4 1.0 5 1.0 25 1.0 26 1.0
 3 5 1.0 6 1.0 26 1.0 27 1.0
 4 5 1.0 7 1.0 25 1.0 28 1.0
 5 6 1.0 7 1.0 8 1.0 26 1.0 28 1.0 29 1.0
 6 8 1.0 9 1.0 27 1.0 29 1.0 30 1.0
 7 8 1.0 10 1.0 28 1.0 31 1.0
 8 9 1.0 10 1.0 11 1.0 29 1.0 32 1.0
 9 11 1.0 12 1.0 30 1.0 32 1.0 33 1.0
 10 11 1.0 13 1.0 31 1.0 34 1.0
 11 12 1.0 13 1.0 14 1.0 32 1.0 35 1.0
 12 14 1.0 15 1.0 33 1.0 35 1.0 36 1.0
 13 14 1.0 16 1.0 34 1.0 117 1.0
 14 15 1.0 16 1.0 17 1.0 35 1.0 117 1.0
 15 17 1.0 18 1.0 36 1.0 144 1.0
 16 17 1.0 19 1.0 117 1.0
 17 18 1.0 19 1.0 20 1.0
 18 20 1.0 21 1.0 142 1.0 144 1.0
 19 20 1.0 22 1.0 114 1.0
 20 21 1.0 22 1.0 23 1.0 116 1.0
 21 23 1.0 24 1.0 116 1.0 142 1.0 143 1.0
 22 23 1.0 113 1.0 114 1.0
 23 24 1.0 113 1.0 115 1.0 116 1.0
 24 115 1.0 137 1.0 143 1.0
 25 26 1.0 28 1.0 37 1.0
 26 27 1.0 28 1.0 29 1.0 37 1.0 38 1.0
 27 29 1.0 30 1.0 38 1.0 39 1.0
 28 29 1.0 31 1.0 37 1.0 153 1.0
 29 30 1.0 31 1.0 32 1.0 38 1.0 153 1.0 154 1.0
 30 32 1.0 33 1.0 39 1.0 40 1.0 154 1.0
 31 32 1.0 34 1.0 153 1.0 155 1.0
 32 33 1.0 34 1.0 35 1.0 41 1.0 154 1.0 155 1.0
 33 35 1.0 36 1.0 40 1.0 41 1.0 42 1.0
 34 35 1.0 117 1.0 118 1.0 155 1.0
 35 36 1.0 41 1.0 117 1.0 118 1.0
 36 42 1.0 139 1.0 144 1.0
 37 38 1.0 150 1.0 153 1.0
 38 39 1.0 150 1.0 152 1.0 154 1.0
 39 40 1.0 43 1.0 152 1.0 154 1.0
 40 41 1.0 42 1.0 43 1.0 44 1.0 151 1.0 154 1.0
 41 42 1.0 118 1.0 119 1.0 120 1.0 151 1.0 154 1.0 155 1.0
 42 44 1.0 119 1.0 139 1.0 146 1.0
 43 44 1.0 46 1.0 47 1.0 151 1.0 152 1.0
 44 47 1.0 119 1.0 122 1.0 146 1.0 147 1.0 151 1.0
 45 48 1.0 50 1.0 51 1.0 127 1.0 128 1.0 129 1.0
 46 47 1.0 52 1.0 122 1.0 148 1.0 149 1.0 151 1.0 152 1.0
 47 52 1.0 53 1.0 122 1.0 147 1.0
 48 51 1.0 58 1.0 59 1.0 60 1.0 126 1.0 127 1.0 130 1.0
 49 50 1.0 61 1.0 123 1.0 124 1.0 129 1.0 130 1.0 162 1.0
 50 51 1.0 59 1.0 61 1.0 62 1.0 129 1.0 130 1.0
 51 60 1.0 62 1.0 63 1.0
 52 53 1.0 64 1.0 65 1.0 111 1.0 122 1.0 148 1.0
 53 54 1.0 65 1.0 66 1.0 111 1.0 147 1.0
 54 55 1.0 66 1.0 68 1.0 69 1.0 109 1.0 111 1.0 145 1.0 147 1.0
 55 56 1.0 69 1.0 71 1.0 72 1.0 107 1.0 109 1.0 141 1.0 145 1.0
 56 57 1.0 72 1.0 74 1.0 75 1.0 106 1.0 107 1.0 131 1.0 141 1.0
 57 58 1.0 75 1.0 76 1.0 106 1.0 126 1.0 131 1.0 132 1.0 160 1.0
 58 59 1.0 60 1.0 76 1.0 77 1.0 126 1.0 132 1.0 161 1.0
 59 60 1.0 61 1.0 62 1.0 78 1.0 130 1.0 132 1.0 159 1.0 161 1.0 162 1.0
 60 63 1.0 77 1.0 78 1.0 79 1.0
 61 62 1.0 80 1.0 159 1.0 162 1.0
 62 63 1.0 78 1.0 80 1.0 81 1.0
 63 79 1.0 81 1.0 82 1.0
 64 65 1.0 67 1.0 83 1.0 112 1.0 148 1.0
 65 66 1.0 68 1.0 83 1.0 84 1.0 111 1.0
 66 68 1.0 69 1.0 84 1.0 85 1.0
 67 68 1.0 70 1.0 83 1.0 86 1.0 110 1.0 111 1.0 112 1.0
 68 69 1.0 70 1.0 71 1.0 84 1.0 86 1.0 87 1.0 109 1.0 111 1.0
 69 71 1.0 72 1.0 85 1.0 88 1.0
 70 71 1.0 73 1.0 86 1.0 89 1.0 108 1.0 109 1.0 110 1.0
 71 72 1.0 73 1.0 74 1.0 87 1.0 89 1.0 90 1.0 107 1.0 109 1.0
 72 74 1.0 75 1.0 88 1.0 91 1.0
 73 74 1.0 89 1.0 92 1.0 105 1.0 107 1.0 108 1.0 156 1.0
 74 75 1.0 90 1.0 92 1.0 93 1.0 106 1.0 107 1.0 156 1.0 160 1.0
 75 76 1.0 91 1.0 94 1.0 160 1.0
 76 77 1.0 94 1.0 96 1.0 160 1.0 161 1.0
 77 78 1.0 79 1.0 96 1.0 98 1.0 161 1.0
 78 79 1.0 80 1.0 81 1.0 97 1.0 99 1.0 100 1.0 159 1.0 161 1.0
 79 81 1.0 82 1.0 98 1.0 100 1.0 101 1.0
 80 81 1.0 99 1.0 102 1.0 159 1.0
 81 82 1.0 100 1.0 102 1.0 103 1.0
 82 101 1.0 103 1.0 104 1.0
 83 84 1.0 86 1.0
 84 85 1.0 86 1.0 87 1.0
 85 87 1.0 88 1.0
 86 87 1.0 89 1.0
 87 88 1.0 89 1.0 90 1.0
 88 90 1.0 91 1.0
 89 90 1.0 92 1.0
 90 91 1.0 92 1.0 93 1.0
 91 93 1.0 94 1.0
 92 93 1.0 156 1.0 157 1.0
 93 94 1.0 95 1.0 157 1.0 160 1.0
 94 95 1.0 96 1.0
 95 96 1.0 97 1.0 157 1.0 158 1.0 160 1.0 161 1.0
 96 97 1.0 98 1.0
 97 98 1.0 99 1.0 100 1.0 158 1.0 161 1.0
 98 100 1.0 101 1.0
 99 100 1.0 102 1.0 158 1.0 159 1.0
 100 101 1.0 102 1.0 103 1.0
 101 103 1.0 104 1.0
 102 103 1.0
 103 104 1.0
 104
 105 106 1.0 107 1.0 108 1.0 125 1.0 156 1.0 171 1.0 173 1.0
 106 107 1.0 125 1.0 131 1.0 132 1.0 156 1.0 160 1.0 170 1.0 173 1.0
 107 108 1.0 109 1.0 141 1.0 173 1.0
 108 109 1.0 110 1.0
 109 110 1.0 111 1.0 145 1.0 174 1.0
 110 111 1.0 112 1.0 172 1.0 174 1.0
 111 112 1.0 122 1.0 147 1.0 174 1.0
 112 121 1.0 122 1.0 148 1.0 172 1.0
 113 114 1.0 115 1.0 116 1.0 163 1.0 164 1.0
 114 116 1.0 163 1.0
 115 116 1.0 137 1.0 164 1.0 165 1.0 166 1.0
 116 142 1.0 143 1.0 163 1.0 166 1.0
 117 118 1.0
 118 120 1.0 155 1.0
 119 120 1.0 122 1.0 146 1.0 151 1.0 172 1.0 174 1.0
 120 121 1.0 151 1.0 155 1.0 172 1.0
 121 122 1.0 148 1.0 149 1.0 151 1.0 172 1.0
 122 147 1.0 151 1.0 172 1.0 174 1.0
 123 124 1.0 129 1.0 164 1.0 165 1.0 168 1.0 169 1.0
 124 125 1.0 130 1.0 162 1.0 168 1.0 169 1.0 170 1.0 171 1.0
 125 132 1.0 156 1.0 162 1.0 170 1.0 171 1.0
 126 127 1.0 130 1.0 131 1.0 132 1.0 134 1.0 170 1.0
 127 128 1.0 130 1.0 133 1.0 134 1.0 169 1.0
 128 129 1.0 133 1.0 137 1.0 165 1.0
 129 130 1.0 165 1.0 169 1.0
 130 132 1.0 162 1.0 169 1.0 170 1.0
 131 134 1.0 135 1.0 141 1.0 170 1.0 173 1.0
 132 160 1.0 161 1.0 162 1.0 170 1.0
 133 134 1.0 136 1.0 137 1.0 143 1.0 166 1.0 169 1.0
 134 135 1.0 136 1.0 167 1.0 169 1.0 170 1.0
 135 136 1.0 138 1.0 140 1.0 141 1.0 167 1.0 173 1.0
 136 138 1.0 142 1.0 143 1.0 166 1.0 167 1.0
 137 143 1.0 165 1.0
 138 139 1.0 140 1.0 142 1.0 144 1.0
 139 140 1.0 144 1.0 146 1.0
 140 141 1.0 145 1.0 146 1.0
 141 145 1.0 173 1.0
 142 143 1.0 144 1.0
 143 166 1.0
 144
 145 146 1.0 147 1.0 174 1.0
 146 147 1.0 174 1.0
 147 174 1.0
 148 149 1.0
 149 150 1.0 152 1.0
 150 152 1.0 153 1.0
 151 152 1.0 154 1.0
 152 154 1.0
 153 154 1.0 155 1.0
 154 155 1.0
 155
 156 157 1.0 160 1.0
 157 158 1.0 160 1.0
 158 159 1.0 161 1.0
 159 161 1.0 162 1.0
 160 161 1.0
 161
 162
 163 164 1.0 166 1.0 168 1.0
 164 165 1.0 166 1.0 168 1.0
 165 166 1.0 169 1.0
 166 167 1.0 168 1.0 169 1.0
 167 168 1.0 169 1.0 170 1.0 171 1.0 173 1.0
 168 169 1.0 171 1.0
 169 170 1.0
 170 171 1.0 173 1.0
 171 173 1.0
 172 174 1.0
 173
 174
 175
 176
 177
 178
 179
 180
 181
 182
 183
 184
 185
 186
 187
 188
 189
 190
 191 299 1.0
 192 295 1.0
 193 197 1.0 200 1.0
 194 202 1.0 205 1.5
 195 207 1.5 210 1.0
 196 212 1.0 215 1.0
 197 198 1.5 216 1.5
 198 199 2.0 217 1.0
 199 200 1.5 218 1.0
 200 201 1.5
 201 202 1.5 246 1.0
 202 203 1.0
 203 204 2.0 219 1.0
 204 205 1.5 220 1.0
 205 206 1.5
 206 207 1.5 236 1.0
 207 208 1.5
 208 209 2.0 221 1.0
 209 210 1.0 222 1.0
 210 211 1.5
 211 212 1.5 256 1.0
 212 213 1.5
 213 214 2.0 223 1.0
 214 215 1.5 224 1.0
 215 216 1.5
 216 226 1.0
 217
 218
 219
 220
 221
 222
 223
 224
 225
 226 227 1.5 228 1.5
 227 229 1.5 290 1.0
 228 230 1.5 231 1.0
 229 232 1.5 233 1.0
 230 232 2.0 234 1.0
 231
 232 235 1.0
 233
 234
 235
 236 237 1.5 238 1.0
 237 239 1.5 240 1.0
 238 241 1.5 291 1.0
 239 242 2.0 243 1.0
 240
 241 242 1.5 244 1.0
 242 245 1.0
 243
 244
 245
 246 247 1.5 248 1.5
 247 249 1.5 250 1.0
 248 251 1.5 252 1.0
 249 253 1.5 296 1.0
 250
 251 253 1.5 254 1.0
 252
 253 255 1.0
 254
 255
 256 257 1.5 258 1.5
 257 259 1.5 260 1.0
 258 261 1.5 262 1.0
 259 263 1.5 264 1.0
 260
 261 263 1.5 292 1.0
 262
 263 265 1.0
 264
 265
 266 267 1.0 268 1.0 269 1.0 290 1.0
 267
 268
 269
 270 271 1.0 272 1.0 273 1.0 290 1.0
 271
 272
 273
 274 275 1.0 276 1.0 277 1.0 290 1.0
 275
 276
 277
 278 279 1.0 280 1.0 281 1.0 291 1.0
 279
 280
 281
 282 283 1.0 284 1.0 285 1.0 291 1.0
 283
 284
 285
 286 287 1.0 288 1.0 289 1.0 291 1.0
 287
 288
 289
 290
 291
 292 293 1.0 294 1.0 295 1.0
 293
 294
 295
 296 297 1.0 298 1.0 299 1.0
 297
 298
 299
 300 301 3.0
 301

C H N S O 0
6-31G(d)
****
Fe Cu 0
LanL2DZ
****

Fe Cu 0
LanL2DZ


