%nprocshared=24 %mem=96GB %chk=Dimer-realA-7.chk #p opt nosymm scrf=(smd,solvent=acetonitrile) b3lyp/genecp empiricaldispersion=gd3bj scf(xqc,maxcycle=200) cphf=(maxinv=12000,conver=7) Fac complex 4 7 Fe -0.88460900 0.14753600 -0.56811100 N -0.52674700 -1.54275300 0.39077400 C -1.44235700 -2.42254800 0.83629900 C 0.79516300 -1.77970200 0.58120000 C -1.07483400 -3.57904100 1.51041600 H -2.47696500 -2.17069300 0.64210300 C 1.22496700 -2.91834000 1.25755600 C 0.28073200 -3.82797900 1.73075600 H -1.84121300 -4.26599700 1.85191500 H 2.28762800 -3.07784700 1.40915000 H 0.59896400 -4.72021100 2.26153300 N -2.18105300 1.24625100 3.76906300 C -2.04699000 2.49484000 3.26874900 C -2.65169800 0.98330200 5.00218600 C -2.39974500 3.58689400 4.04269300 C -3.01290900 2.04565000 5.81534800 H -2.71525500 -0.05840800 5.29309900 C -2.88617200 3.35397800 5.33210000 H -2.28954500 4.58997200 3.64659500 H -3.38222700 1.84777500 6.81488400 H -3.16149700 4.19238200 5.96394900 N -0.76921300 2.00146700 -1.32536400 C -1.77826300 2.85134700 -1.58730000 C 0.50375800 2.34329100 -1.65330900 C -1.56036300 4.08666900 -2.18532100 H -2.76846000 2.51361100 -1.30898100 C 0.78678200 3.56565900 -2.25208700 C -0.25733600 4.44972300 -2.52456900 H -2.40241800 4.74137400 -2.38202600 H 1.81437500 3.81463000 -2.49520300 H -0.05444000 5.40676700 -2.99554300 N 1.13811000 0.55559700 -0.13988200 N -0.94533800 1.00328300 1.81965500 C 1.56036800 1.31370600 -1.34771000 H 2.53882000 1.78385200 -1.20065500 H 1.62894700 0.61364100 -2.18282100 C 1.75622400 -0.79044100 -0.02363000 H 2.68610200 -0.74999100 0.55293300 H 1.99615900 -1.13744800 -1.03245000 C -1.51551700 2.37562800 1.86602200 H -2.34648300 2.45261000 1.15794400 H -0.77306100 3.13384100 1.62081400 C 0.48076900 0.97067200 2.22972500 H 0.71395900 -0.04931200 2.53962400 H 0.67530400 1.62805100 3.08685800 C 1.36066900 1.39327500 1.07097400 H 2.41645400 1.33631700 1.36059900 H 1.15133400 2.42949000 0.79921700 C -1.78821700 0.23924300 2.73375000 H -1.26692200 -0.59568100 3.19695000 H -2.70215100 -0.08957100 2.23720300 Cl -3.27946700 0.15536800 -0.32832800 Fe -0.35579600 -1.52605800 -3.68679500 N -0.91192100 -3.16239000 -2.71353100 C -0.13429800 -4.10936800 -2.15742000 C -2.25750800 -3.25247100 -2.61421200 C -0.67417900 -5.20731900 -1.50183500 H 0.93401700 -3.96424400 -2.25484900 C -2.86404700 -4.33622200 -1.98246100 C -2.06299100 -5.32904500 -1.42307200 H -0.01405300 -5.94706800 -1.06251500 H -3.94678700 -4.38814000 -1.93098300 H -2.51517700 -6.18025600 -0.92325900 N 0.86510000 -4.30159700 -6.77771000 C 0.84768900 -3.16730500 -7.51244400 C 1.24345000 -5.49915200 -7.26330500 C 1.23008400 -3.20007900 -8.84126600 C 1.63547500 -5.58090200 -8.58948400 H 1.21576200 -6.33880200 -6.57893400 C 1.62930400 -4.42601100 -9.38138400 H 1.21040100 -2.29226900 -9.43312800 H 1.93570700 -6.53992600 -8.99504600 H 1.92959100 -4.48372800 -10.42263700 N -0.21382000 0.25351200 -4.60868800 C 0.89617400 0.87774700 -5.04152100 C -1.40335800 0.89682000 -4.66757400 C 0.86172100 2.16420700 -5.56571700 H 1.82306900 0.32640800 -4.94937500 C -1.51152400 2.18229700 -5.18819000 C -0.36294400 2.82791900 -5.64319200 H 1.78234100 2.63072600 -5.89940300 H -2.48286700 2.66392200 -5.22502300 H -0.42265700 3.83465600 -6.04510800 N -2.28384300 -1.30692800 -4.15352700 N -0.27672100 -2.74641100 -5.48253700 C -2.57389800 0.15318800 -4.08999200 H -3.50176800 0.38204700 -4.62435500 H -2.69531200 0.43280500 -3.04326100 C -3.05451100 -2.09037900 -3.14201700 H -4.00814700 -2.42339400 -3.56106200 H -3.26659900 -1.42721900 -2.29963200 C 0.39830100 -2.04412500 -6.62464700 H 1.27370200 -1.50564000 -6.25407000 H -0.27202600 -1.34209000 -7.11699200 C -1.71397300 -3.03209100 -5.81491700 H -2.04244200 -3.85606700 -5.18136100 H -1.82459900 -3.34574300 -6.85828300 C -2.52242100 -1.78787900 -5.55115700 H -3.59065700 -1.97447100 -5.69943700 H -2.22645100 -0.98644000 -6.22975000 C 0.47229000 -4.01672300 -5.37421000 H -0.13493900 -4.82612400 -4.97749000 H 1.38087500 -3.87525300 -4.79098700 Cl 1.93326300 -1.82001400 -3.43460900 O -0.62243500 -0.59479100 -2.16671500 -C -H -O -N -S -Cl 6-31+g(d) ****** Fe 0 S 1 1.00 6.4220000 1.0000000 S 1 1.00 1.8260000 1.0000000 S 1 1.00 0.7135000 1.0000000 S 1 1.00 0.1021000 1.0000000 S 1 1.00 0.0363000 1.0000000 P 1 1.00 19.4800000 1.0000000 P 1 1.00 2.3890000 1.0000000 P 1 1.00 0.7795000 1.0000000 P 1 1.00 0.0740000 1.0000000 P 1 1.00 0.0220000 1.0000000 D 3 1.00 37.0800000 0.0329000 10.1000000 0.1787418 3.2200000 0.4487657 D 1 1.00 0.9628000 1.0000000 D 1 1.00 0.2262000 1.0000000 F 1 1.00 2.4620000 1.0000000 ***** FE 0 FE-ECP 2 10 d-ul potential 3 1 392.6149787 -10.0000000 2 71.1756979 -63.2667518 2 17.7320281 -10.9613338 s-ul potential 5 0 126.0571895 3.0000000 1 138.1264251 18.1729137 2 54.2098858 339.1231164 2 9.2837966 317.1068012 2 8.6289082 -207.3421649 p-ul potential 5 0 83.1759490 5.0000000 1 106.0559938 5.9535930 2 42.8284937 294.2665527 2 8.7701805 154.4244635 2 8.0397818 -95.3164249