%nprocshared=12 %mem=23GB #p opt nosymm scrf=(smd,solvent=acetonitrile) b3lyp/genecp empiricaldispersion=gd3bj freq=noraman cphf=(maxinv=12000,conver=7) Fac complex 2 6 Fe 0.17134100 0.88898200 -0.08271600 N 0.37870300 -1.29902200 0.09192400 C -0.61423200 -2.09677000 0.52135400 C 1.63968200 -1.75795600 0.06040600 C -0.38464600 -3.40072800 0.94440800 H -1.60913800 -1.66091100 0.52822400 C 1.95424000 -3.05125300 0.48299800 C 0.92851800 -3.88220600 0.93020100 H -1.21004100 -4.01627700 1.28649900 H 2.98514200 -3.39087100 0.46035400 H 1.14917000 -4.89101400 1.26675300 N 0.11658200 3.06976600 -0.03377200 C 0.10676800 3.79183500 -1.16990100 C 0.02671600 3.71224900 1.15240500 C 0.01191500 5.18620000 -1.14924700 C -0.06758800 5.09249500 1.25050700 H 0.03544600 3.08583100 2.03625100 C -0.07274500 5.84603700 0.07241400 H 0.00978100 5.73500700 -2.08611000 H -0.13491400 5.56250800 2.22585800 H -0.14183500 6.92927100 0.10804500 N 0.91615800 0.73971600 1.97867000 C 0.23252000 0.40062100 3.08308900 C 2.26268800 0.82290500 2.02617000 C 0.86371900 0.13915400 4.29611300 H -0.84630500 0.33815300 2.97925500 C 2.96632800 0.56230300 3.20064900 C 2.25645200 0.22116000 4.35312900 H 0.27612300 -0.12880700 5.16791600 H 4.04998200 0.62334600 3.20430800 H 2.78472200 0.01373100 5.27918000 N 2.34018600 0.60520100 -0.43959500 N 0.28699243 1.56300983 -2.56321508 C 2.95579400 1.24592300 0.74994100 H 2.84670300 2.32898100 0.63572900 H 4.02697700 1.01993200 0.80638200 C 2.69175700 -0.83905600 -0.51366200 H 2.81904500 -1.10858100 -1.56627200 H 3.65596000 -1.01744900 -0.02519900 C 0.19872000 3.07202200 -2.50047600 H 1.05200600 3.47237500 -3.05565400 H -0.70217500 3.29864600 -3.08464700 C 1.64387900 1.04990700 -2.78004300 H 1.49785200 -0.01911800 -2.95177800 H 1.97795600 1.49942100 -3.72242800 C 2.70147600 1.30172100 -1.70368100 H 3.68708600 0.97587100 -2.05915300 H 2.75726600 2.37185800 -1.49293700 C -0.82152762 0.80833496 -2.98044187 H -1.64549436 1.39592228 -3.37936071 H -0.58114749 -0.11996485 -3.49418833 O -1.58595460 0.75847620 -0.53799658 O -1.69630025 0.68013574 -1.85104137 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