! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -1.21926419688374 0.60705616003707 1.04160251669967 C -2.52671964520353 0.98063883027386 0.62000140580715 C -3.47768497594277 0.25363363595145 1.42053740643995 C -2.73112835150189 -0.56954862342600 2.33344885659472 C -1.34346141067883 -0.34737113147843 2.09377057874481 H -0.29295379307721 0.95515864883516 0.60463561881026 H -2.78221949824631 1.67330172351333 -0.17094214678792 H -3.14531129406055 -1.27998834067746 3.03444353466576 H -0.52843323962885 -0.85498422396135 2.59286127401472 C -1.09809412705071 -2.31353311238892 -0.68925314482169 C -1.95060898467335 -3.04634313850607 0.18948512675929 C -1.91724080408411 -1.53698321681476 -1.55943680039688 H -0.01631207981889 -2.31568239961274 -0.67537738997546 C -3.30327669023634 -2.71507576779244 -0.12306376210996 H -1.63042152930291 -3.70361085781022 0.98704869200635 C -3.28908686621009 -1.78131470556489 -1.21905763218246 H -1.57570300530550 -0.85470603434804 -2.32611239823821 H -4.18570956248401 -3.08619885891961 0.38152022669084 Fe -2.28791845890237 -1.03692713182767 0.40121755331297 P -5.27396685354097 0.36446067259371 1.15879731416225 P -4.74339005003042 -0.98932520029765 -1.98934307523537 C -5.94703598419167 -1.18243812760476 1.89112834916293 C -5.79053692814156 -1.46833119839613 3.25259530398107 C -6.65075977239287 -2.07715153303592 1.08390084615372 C -6.28915069203011 -2.65328231913132 3.78043504797527 H -5.29981340488314 -0.74934830924945 3.90347126482651 C -7.15140957956388 -3.26349556239187 1.61423468575408 H -6.81426378606082 -1.83931628849096 0.03615173611461 C -6.96261720205050 -3.55731597795955 2.96030575145573 H -6.16133601740349 -2.86797882190526 4.83765688908337 H -7.69444687226540 -3.95093382615860 0.97187993685817 H -7.35346906025601 -4.48130768031252 3.37705460149957 C -5.80490044189836 1.61505658959163 2.38942665751466 C -7.09528848117093 1.55312754435009 2.92913281456157 C -4.97752306742841 2.69099922006373 2.71252958046653 C -7.54703411529250 2.55681955706980 3.77702875139613 H -7.74048104071488 0.70875103847904 2.69925858735524 C -5.43754859783932 3.69700862737057 3.55517953088146 H -3.97860339239760 2.75928801817484 2.29367184504537 C -6.72037238746353 3.63423812167077 4.08721428598949 H -8.54749188747866 2.49799119825676 4.19659458077377 H -4.79059723433159 4.53888703483830 3.78115578258709 H -7.07802397512912 4.42358256305985 4.74198746015787 C -5.79358116975141 -2.43314311063280 -2.43437476392874 C -7.12998410991824 -2.18546679929727 -2.76527045743095 C -5.31140913649637 -3.74503049878336 -2.46746046047887 C -7.96903055679221 -3.23456002237905 -3.12387547664061 H -7.51040934567338 -1.16789257049538 -2.75286826371885 C -6.15791474297260 -4.79240037867087 -2.81994227972711 H -4.27453117003756 -3.95057705504131 -2.21972600788006 C -7.48704028836249 -4.54071368652609 -3.14655969507367 H -9.00318747078761 -3.02803473999668 -3.38409332411712 H -5.77385315939730 -5.80833921965951 -2.84196201991446 H -8.14498933584945 -5.36047521033205 -3.42101793621541 C -4.04244908626058 -0.45656391870240 -3.60616111586107 C -3.93077681023281 -1.33480669804780 -4.68721734517816 C -3.58185678921693 0.85699408809439 -3.73265711299647 C -3.36025443510196 -0.90223241060059 -5.87926901227601 H -4.29724308889600 -2.35384279426728 -4.60299888948706 C -3.00448580412210 1.28103182548478 -4.92604999551761 H -3.67981435842502 1.55313825103914 -2.90489305174204 C -2.89381205128455 0.40420449801852 -6.00037200775208 H -3.28410798771485 -1.58812358568904 -6.71817981159048 H -2.65226855659336 2.30464030821408 -5.01495213122872 H -2.45247076302591 0.73972162144416 -6.93456186596923 Ni -5.82865336012305 0.63987454595448 -0.92737185895457 C -7.23887465032697 1.81512196418904 -0.91274151845306 O -6.62576123086123 3.59840487670895 -0.29147777457677 S -5.19033714469978 3.96260800039407 -0.64437539926687 C -9.31381542653757 0.95425361932552 -2.43079797975707 O -4.46478057139514 2.81446258441135 -1.25764283685565 O -4.49116008826494 4.73525147700700 0.38491984060796 C -5.41402355896908 5.17078312587060 -2.08505718733601 H -10.14002486343283 0.60248117747038 -3.04955323445954 F -6.05861292763465 4.57590767195215 -3.10137102390497 F -6.11830208790598 6.23835118868669 -1.69534332542110 F -4.21364939217348 5.57870928392906 -2.52281253451276 C -7.10563625626335 1.60879749734984 -2.31283566114214 H -6.25609377707492 1.98544563640137 -2.88054700354345 C -8.49641078123850 1.71287456817591 -0.29983472420894 H -8.62022996561290 1.99479445907773 0.74136124910219 C -9.53059399179490 1.21593002987269 -1.06014100095426 H -10.51137318848869 1.05032474936159 -0.62252113125337 N -8.17145386804125 1.17419534062064 -3.05273370793980 *