%nprocshared=12
%mem=24GB
#p opt nosymm scrf=(smd,solvent=acetonitrile) b3lyp/genecp empiricaldispersion=gd3bj scf(xqc,maxcycle=200) cphf=(maxinv=12000,conver=7) freq

Fac complex

1 4
 Fe                 0.21950200    0.97959600   -0.51011400
 N                 -0.11357200   -0.95117900   -0.24669900
 C                 -1.24637700   -1.60939200   -0.57143700
 C                  0.91526900   -1.64503500    0.27883000
 C                 -1.40093000   -2.97292700   -0.36208200
 H                 -2.04165900   -1.01261300   -0.99793200
 C                  0.82899700   -3.01601000    0.52655700
 C                 -0.34481700   -3.69161200    0.20540900
 H                 -2.33266900   -3.45621900   -0.63672800
 H                  1.67826200   -3.53461600    0.96080200
 H                 -0.43466200   -4.75792900    0.39019700
 N                 -2.06108800    1.26165500    3.06777800
 C                 -1.74676200    2.61954700    2.97325300
 C                 -2.98337900    0.80000000    4.00795500
 C                 -2.21277200    3.50770800    3.89564500
 C                 -3.46684000    1.68442300    4.94278900
 H                 -3.23673100   -0.25224100    3.96358100
 C                 -3.08308700    3.05204700    4.93999100
 H                 -1.92984000    4.55383200    3.81863100
 H                 -4.15842400    1.31080300    5.69315500
 H                 -3.47118800    3.74274000    5.68024400
 N                  1.18956300    0.54856100   -2.18835600
 C                  0.64933300    0.18783900   -3.36430600
 C                  2.53835800    0.59504800   -2.06349900
 C                  1.42963000   -0.13237300   -4.47127400
 H                 -0.43321100    0.16225900   -3.40609700
 C                  3.38040600    0.28052400   -3.12615700
 C                  2.81928100   -0.08243700   -4.35185100
 H                  0.95070800   -0.41480600   -5.40301200
 H                  4.45614100    0.31790100   -2.98662200
 H                  3.45666800   -0.32994500   -5.19553700
 N                  2.02734600    0.58993400    0.29892500
 N                 -0.41193200    1.37587700    1.45862300
 C                  3.03267800    1.02439700   -0.70613600
 H                  3.09705000    2.11442900   -0.67253700
 H                  4.02386300    0.61218000   -0.48876900
 C                  2.17794600   -0.87819500    0.55333200
 H                  2.50984800   -1.04851500    1.58223900
 H                  2.96776200   -1.27005300   -0.09372400
 C                 -0.90863100    2.77106100    1.73249500
 H                 -1.51527900    3.08687400    0.88006500
 H                 -0.07516500    3.46467500    1.84259900
 C                  0.78374300    1.08818700    2.32988200
 H                  0.73995700    0.03745100    2.62250300
 H                  0.75324600    1.68537100    3.24666200
 C                  2.06616900    1.36636300    1.56526100
 H                  2.93880700    1.09158100    2.17133400
 H                  2.15011500    2.42443700    1.30911200
 C                 -1.56972800    0.55109200    1.89967300
 H                 -1.26731200   -0.46577000    2.14453900
 H                 -2.31805800    0.53518000    1.09903700
 N                 -1.49982100    1.33319600   -1.30288900
 C                 -2.50232900    1.62172500   -1.80398700
 C                 -3.75526000    1.99206900   -2.43745600
 H                 -3.70765800    1.76774900   -3.50835400
 H                 -4.58093000    1.43111500   -1.98739500
 H                 -3.93316600    3.06429800   -2.30313000
 N                  0.24286100    3.57306700   -3.71352200
 C                  0.44049600    3.47712200   -2.55731900
 S                  0.71301400    3.37290200   -0.91371500

 -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 





 
