%nprocshared=24 %mem=96GB %chk=i6_3-victor.chk #p cphf=(maxinv=12000,conver=7) scf(xqc) nosymm opt scrf=(smd,solvent=acetonitrile) b3lyp/genecp empiricaldispersion=gd3bj freq=noraman Fac complex 1 3 Fe 0.23489700 0.88421600 0.25081400 N 0.18522500 -1.08052300 -0.02791500 C -0.88573200 -1.88772300 0.07114500 C 1.37044600 -1.59305600 -0.43096300 C -0.81912300 -3.24505400 -0.22519100 H -1.80932800 -1.42190300 0.39373600 C 1.50655700 -2.94050400 -0.75928700 C 0.39795400 -3.78029900 -0.65246200 H -1.70717600 -3.86084400 -0.12909000 H 2.46828600 -3.31609200 -1.09394600 H 0.48151900 -4.83352500 -0.90341400 N -1.69523100 1.16485400 0.68249100 C -2.44170800 1.40728300 -0.43715100 C -2.30141600 1.20081900 1.87679900 C -3.80507900 1.68874600 -0.37512000 C -3.66322500 1.47685800 2.01481600 H -1.67672100 1.00424400 2.74038900 C -4.42692900 1.72596500 0.87429600 H -4.35724800 1.87386800 -1.29096200 H -4.10645600 1.49412500 3.00486300 H -5.48712800 1.94538400 0.95407100 N 0.75102000 2.80251900 0.45517100 C -0.05397100 3.85472400 0.68291800 C 2.08763400 3.00028400 0.35582800 C 0.43979600 5.14666600 0.83685600 H -1.11524800 3.64615100 0.74299000 C 2.65051700 4.26655200 0.48989900 C 1.81640800 5.35675300 0.74189900 H -0.24722900 5.96566800 1.02198100 H 3.72447800 4.38942700 0.39174000 H 2.23353800 6.35329000 0.85164700 N 2.05591600 0.76656800 -0.59976000 N -0.42381200 1.08261500 -1.51648000 C 2.90807900 1.75812400 0.10803800 H 3.81471900 1.99048700 -0.46252300 H 3.21244500 1.32610700 1.06476800 C 2.53364300 -0.63172300 -0.44720700 H 3.25174400 -0.89719100 -1.23001900 H 3.05057900 -0.70546200 0.51457700 C -1.67555600 1.31968700 -1.67733300 H -2.14957400 1.41461500 -2.65317800 C 0.53097800 0.79413700 -2.57772400 H 0.47513600 -0.28035600 -2.78707500 H 0.29871300 1.33537400 -3.50066100 C 1.90503600 1.18121100 -2.04053600 H 2.71064400 0.74674500 -2.64048600 H 2.00180400 2.26759400 -2.07571000 N 0.83233900 0.57405900 2.07885900 C 1.15227000 0.36012800 3.16964700 S 1.63720360 0.02604220 4.84941665 -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