%nprocshared=8
%mem=24GB
#p opt nosymm scrf=(smd,solvent=acetonitrile) b3lyp/genecp empiricaldispersion=gd3bj scf(xqc,maxcycle=200) cphf=(maxinv=12000,conver=7) freq=noraman

Fac complex

1 6
 Fe                -0.13983500    0.80332600   -0.24636600
 N                  0.37983700   -1.29353800   -0.03079400
 C                 -0.57191100   -2.25087400   -0.08464600
 C                  1.66219700   -1.64067300    0.15445200
 C                 -0.27494100   -3.59585800    0.07096800
 H                 -1.58569700   -1.90606900   -0.24821500
 C                  2.03278300   -2.97534600    0.34399300
 C                  1.05492000   -3.96386900    0.30259100
 H                 -1.06853400   -4.33370100    0.02007400
 H                  3.07689300   -3.22197600    0.51019200
 H                  1.32280000   -5.00671100    0.44417800
 N                  0.40551562    2.23583491    4.54205436
 C                 -0.48420693    2.82947783    3.72250824
 C                  0.39097355    2.52605726    5.85852591
 C                 -1.42863557    3.73460336    4.20632385
 C                 -0.51540197    3.42031355    6.40868841
 H                  1.12105445    2.02030920    6.47689917
 C                 -1.44458244    4.03656310    5.56588864
 H                 -2.13846014    4.18377033    3.51945711
 H                 -0.49329310    3.61963206    7.47455859
 H                 -2.17436523    4.73507332    5.96409974
 N                  0.81562700    0.61391700   -2.23173000
 C                  0.20312100    0.02990700   -3.27912400
 C                  2.10260000    1.00407600   -2.35560800
 C                  0.83182900   -0.14424000   -4.50561200
 H                 -0.81671000   -0.29619900   -3.11680800
 C                  2.79146100    0.87682100   -3.55984700
 C                  2.14480400    0.30516800   -4.65491200
 H                  0.29712800   -0.61984400   -5.32073600
 H                  3.82485600    1.20227000   -3.62094400
 H                  2.66454400    0.19215300   -5.60162100
 N                  2.19521500    0.82709700    0.06169100
 N                  0.15374400    1.14166100    2.01396600
 C                  2.75094700    1.54048000   -1.10820900
 H                  2.54820900    2.60769300   -0.99685400
 H                  3.83936300    1.42092400   -1.16218800
 C                  2.71649500   -0.56811800    0.09681500
 H                  3.40132600   -0.68731600    0.94255900
 H                  3.31408700   -0.74626600   -0.80282000
 C                 -0.37711600    2.50590500    2.25865800
 H                 -1.34676896    2.63118786    1.76388903
 H                  0.31024908    3.22925116    1.80762046
 C                  1.57674600    1.01167000    2.41710200
 H                  1.77896700   -0.04728200    2.59154700
 H                  1.75971800    1.54361400    3.35815900
 C                  2.48934400    1.54027200    1.32691900
 H                  3.53865300    1.39749200    1.61444700
 H                  2.33618800    2.60703200    1.16301200
 C                 -0.70997300    0.14707900    2.67692200
 H                 -0.96020500    0.44570500    3.70108500
 H                 -0.18157200   -0.80907100    2.72154500
 C                 -1.97607400   -0.06420600    1.85375900
 O                 -2.97590600   -0.57894000    2.35274100
 O                 -1.88633100    0.30693300    0.60584600
 N                 -0.15085700    2.56569500   -0.38883600
 C                 -0.19770800    3.74035700   -0.31114300
 S                 -0.26326400    5.40464600   -0.19750000

 -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 





 
