%nprocshared=8 %mem=23GB #p opt nosymm scrf=(smd,solvent=acetonitrile) m06l/genecp empiricaldispersion=gd3 cphf=(maxinv=12000,conver=7) 1-2 2 4 Fe 0.511101 1.022125 -0.081128 N 0.341597 -1.04786 0.152031 C -0.75608 -1.675421 0.613004 C 1.501099 -1.722832 0.032004 C -0.743281 -3.016408 0.978117 H -1.655713 -1.072499 0.687212 C 1.59052 -3.068414 0.392673 C 0.457019 -3.723896 0.870186 H -1.648834 -3.487681 1.345277 H 2.539698 -3.58655 0.296165 H 0.509525 -4.770325 1.155981 N -0.154359 3.068097 0.006321 C -0.061778 3.798846 -1.117928 C -0.684233 3.62439 1.113646 C -0.504785 5.122092 -1.171733 C -1.145518 4.934269 1.140028 H -0.736681 2.989602 1.990856 C -1.051635 5.698098 -0.027644 H -0.42038 5.680473 -2.099051 H -1.571175 5.341408 2.051121 H -1.404154 6.725072 -0.045808 N 1.361054 0.903586 1.962769 C 0.649121 0.713216 3.084847 C 2.692613 0.702654 1.984133 C 1.23671 0.320345 4.285048 H -0.422445 0.873076 3.007319 C 3.35597 0.302521 3.143551 C 2.617117 0.111323 4.312473 H 0.623733 0.17518 5.168611 H 4.428732 0.138003 3.122853 H 3.110274 -0.204354 5.227261 N 2.63447 0.473773 -0.473366 N 0.701262 1.700568 -2.213143 C 3.412007 0.973911 0.685035 H 3.511199 2.058293 0.569535 H 4.420279 0.542552 0.703461 C 2.68893 -1.006332 -0.574093 H 2.725401 -1.279166 -1.633298 H 3.614038 -1.383349 -0.123423 C 0.566486 3.152961 -2.335621 H 1.567629 3.569843 -2.478074 H -0.0227 3.398771 -3.227585 C 1.921584 1.081449 -2.763322 H 1.67545 0.054114 -3.038906 H 2.220937 1.613611 -3.672006 C 3.051902 1.131133 -1.737879 H 3.958207 0.668497 -2.15054 H 3.280319 2.174724 -1.509049 C -0.418236 0.925616 -1.955869 H -1.374736 1.443189 -1.946268 H -0.401998 -0.087989 -2.34334 C H 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