%nprocshared=12 %mem=24GB %chk=Dimer-realA-3.chk #p opt nosymm scrf=(smd,solvent=acetonitrile) b3lyp/genecp empiricaldispersion=gd3bj scf(xqc,maxcycle=200) cphf=(maxinv=12000,conver=7) Fac complex 4 3 Fe -0.51396300 0.46934000 -0.49407100 N -0.19027000 -1.57106700 0.03077700 C -1.18456200 -2.47536300 0.13305800 C 1.03476300 -1.87112800 0.50535700 C -0.99928500 -3.71818300 0.72526200 H -2.14801600 -2.17379800 -0.26575700 C 1.29339500 -3.09761700 1.11987900 C 0.26569500 -4.03191700 1.23161500 H -1.82617800 -4.41738600 0.79165600 H 2.28731800 -3.30608400 1.50366700 H 0.44675200 -4.99001900 1.71004200 N -2.33384300 1.07024900 3.35698900 C -2.07098700 2.41420100 3.07253900 C -3.14028300 0.70667200 4.43638300 C -2.48375800 3.39783100 3.92029900 C -3.56705400 1.68876200 5.29832400 H -3.35310600 -0.34948400 4.54840900 C -3.23974500 3.05498800 5.08908200 H -2.24225700 4.43250500 3.69344700 H -4.16712600 1.39409200 6.15503000 H -3.58090600 3.82251400 5.77465600 N 0.19076400 2.20440000 -1.48812200 C -0.62116300 3.15149700 -1.99433200 C 1.52261100 2.41753700 -1.44472700 C -0.13528100 4.36158000 -2.47746300 H -1.68219000 2.92225500 -2.00052900 C 2.08031900 3.60921200 -1.90448900 C 1.24141500 4.59330700 -2.42913700 H -0.82204900 5.10156300 -2.87461700 H 3.15365600 3.75856200 -1.84474400 H 1.65575500 5.52991000 -2.79022100 N 1.63360100 0.52481700 0.12471800 N -0.83383300 1.02231300 1.61478500 C 2.36299200 1.27569400 -0.92080700 H 3.32775100 1.64699300 -0.55376300 H 2.56290200 0.59138300 -1.75150600 C 2.13741300 -0.85576300 0.29406600 H 2.85729300 -0.91225100 1.11888200 H 2.67411300 -1.14016000 -0.61658600 C -1.33222900 2.43118900 1.75912800 H -2.01056800 2.64187200 0.92464000 H -0.50600100 3.14098900 1.71709700 C 0.47775400 0.83816600 2.30299100 H 0.57966800 -0.21962200 2.55297000 H 0.50909000 1.40577600 3.24001800 C 1.61486800 1.28673900 1.39997300 H 2.57322400 1.17057300 1.92242600 H 1.49747000 2.34419400 1.15053600 C -1.90386800 0.22342800 2.25699200 H -1.52797100 -0.73911900 2.60340100 H -2.71443900 0.06544900 1.53146400 Cl -2.65107204 0.70442499 -0.49407100 Fe -0.54447429 -1.30900937 -3.69869845 N -1.07606421 -2.89434451 -2.37671964 C -0.16945377 -3.65979973 -1.73721588 C -2.37022640 -3.26952255 -2.39554216 C -0.51672683 -4.84212347 -1.09600866 H 0.85628852 -3.30540284 -1.75944301 C -2.79179199 -4.44901836 -1.77920204 C -1.85547105 -5.24471296 -1.12213133 H 0.24337845 -5.43242451 -0.59517967 H -3.83917812 -4.73153091 -1.82167108 H -2.16382645 -6.16788016 -0.64014301 N 0.79992839 -4.25281129 -6.53248208 C 0.67127395 -3.18760462 -7.42969712 C 1.43243962 -5.43875623 -6.90810060 C 1.03914278 -3.32901475 -8.73402859 C 1.81221402 -5.59431014 -8.22002702 H 1.55414919 -6.18880922 -6.13614449 C 1.61165167 -4.56574187 -9.17883301 H 0.90240286 -2.49704097 -9.41919768 H 2.27424653 -6.53340605 -8.51240830 H 1.91445589 -4.69784552 -10.21147861 N -0.99091859 0.61381492 -4.47241995 C -0.05574757 1.46047624 -4.94261835 C -2.29887186 0.90076897 -4.63987901 C -0.38872848 2.63492931 -5.60863745 H 0.97839313 1.17399228 -4.77876310 C -2.70721306 2.05625332 -5.30367267 C -1.74037178 2.93562480 -5.79293962 H 0.39397389 3.29010826 -5.97616155 H -3.76607443 2.25458229 -5.43560232 H -2.03761225 3.84007873 -6.31533379 N -2.74474838 -1.45131014 -4.06822933 N -0.46185160 -2.68881158 -5.41470805 C -3.27817896 -0.07201529 -4.02409804 H -4.25376190 0.00065140 -4.52038590 H -3.41665165 0.20369031 -2.97380374 C -3.36210500 -2.33597824 -3.05593512 H -4.18476404 -2.91551159 -3.49080607 H -3.79522351 -1.70935682 -2.26982471 C 0.11157947 -2.03389460 -6.63799281 H 0.90524965 -1.34860372 -6.31961346 H -0.65027253 -1.45657954 -7.16194339 C -1.86109058 -3.15067457 -5.65263855 H -2.06864123 -3.96469552 -4.95544127 H -1.97330375 -3.54627364 -6.66855795 C -2.83749832 -2.00495361 -5.44373932 H -3.86113969 -2.34690310 -5.64405608 H -2.61472586 -1.19381337 -6.14133242 C 0.45728235 -3.82823580 -5.18551992 H -0.02703374 -4.62155564 -4.61641883 H 1.34171702 -3.46829672 -4.64091663 Cl 1.58589465 -1.47976824 -3.93294099 O -0.41273088 -0.43879091 -2.06806284 -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