%nprocshared=12 %mem=23GB #p scf=xqc opt=maxstep=20 nosymm scrf=(smd,solvent=acetonitrile) b3lyp/genecp empiricaldispersion=gd3bj freq=noraman cphf=(maxinv=12000,conver=7) Fac complex 2 2 Fe 0.04394400 0.51140200 0.76228000 N 0.34265300 -1.50230900 0.08503100 C -0.63394000 -2.36380400 -0.25068800 C 1.62892700 -1.81457900 -0.17974700 C -0.36889000 -3.57426500 -0.88327500 H -1.64768300 -2.05783900 -0.01275400 C 1.97056300 -3.00625400 -0.81625800 C 0.95818600 -3.89752000 -1.17450700 H -1.18520700 -4.23887200 -1.14552100 H 3.01222000 -3.22155200 -1.03185800 H 1.20162300 -4.82777400 -1.67943400 N -2.02925400 0.81971900 0.34433700 C -2.43075200 0.83887700 -0.94100800 C -2.94371000 0.86668000 1.33214100 C -3.78152400 0.90211700 -1.27899500 C -4.30770400 0.92035800 1.07235500 H -2.55576700 0.86180400 2.34587700 C -4.73226900 0.93499000 -0.25928200 H -4.07429500 0.92726100 -2.32382100 H -5.01588300 0.95505000 1.89347600 H -5.79036800 0.98104700 -0.49939900 N 1.04434800 1.17649500 2.51916600 C 0.42459600 1.20245600 3.71572800 C 2.36344200 1.44060400 2.44233200 C 1.09810000 1.51159800 4.89071500 H -0.63378700 0.96114700 3.71226500 C 3.10665800 1.74821000 3.58212300 C 2.46649900 1.78866900 4.81963900 H 0.56503200 1.52425000 5.83534600 H 4.16957300 1.94907600 3.49158100 H 3.02847500 2.02482100 5.71852300 N 2.24106500 0.58297100 0.12408700 N -0.07510700 1.31158600 -1.44824900 C 2.98091900 1.45039700 1.06435600 H 2.94161100 2.47694800 0.69019800 H 4.04049400 1.17119000 1.12280800 C 2.67083900 -0.82778500 0.28922000 H 3.62324900 -1.00594700 -0.22495200 H 2.83838400 -1.00120600 1.35813800 C -1.33957200 0.75329400 -1.98041500 H -1.64665800 1.25670200 -2.90423500 H -1.16215100 -0.29778200 -2.22455400 C 1.13239300 0.76013200 -2.11188100 H 0.98140600 -0.31218100 -2.23283200 H 1.25731600 1.19670700 -3.11144000 C 2.37570600 1.05133200 -1.28094100 H 3.24770900 0.59103100 -1.76203700 H 2.55197900 2.12858600 -1.26163000 C -0.10486000 2.75732800 -1.42486800 H 0.57214600 3.21977500 -2.14690700 H -1.11614000 3.14859100 -1.53056000 O 0.36328000 3.16454600 -0.07997300 O 0.30778600 4.47164800 0.08668000 C H O N 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