%nprocshared=24
%mem=96GB
#p cphf=(maxinv=12000,conver=7) nosymm pop=full scrf=(smd,solvent=acetonitrile) cam-b3lyp/genecp td=(nstates=25)

Fac complex

1 2
 Fe                 0.28912600    0.87376400    0.38996700
 N                  0.41969200   -1.14362000    0.21714500
 C                 -0.62516500   -1.99084600    0.32625900
 C                  1.63087700   -1.63406800   -0.11668900
 C                 -0.50307900   -3.35566900    0.10244800
 H                 -1.57266100   -1.53901200    0.59326600
 C                  1.82475900   -2.99380200   -0.36986300
 C                  0.74661300   -3.86754700   -0.25858600
 H                 -1.37168100   -3.99794600    0.20301900
 H                  2.81190400   -3.35020100   -0.64800700
 H                  0.87652500   -4.92841500   -0.45144800
 N                  0.26300200    2.94422200    0.25953900
 C                  0.02248800    3.48141500   -0.95621500
 C                  0.50853900    3.76696800    1.29853800
 C                  0.06312300    4.86115100   -1.16569500
 C                  0.54461000    5.15000500    1.16858700
 H                  0.68397600    3.28914600    2.25477900
 C                  0.32677800    5.70902200   -0.09217100
 H                 -0.11595200    5.25494300   -2.16121100
 H                  0.74724100    5.76695700    2.03774700
 H                  0.36090300    6.78475100   -0.23680900
 N                  1.12573100    0.81421500    2.31517700
 C                  0.48137800    0.49093500    3.44830700
 C                  2.45977900    1.03641500    2.34243500
 C                  1.14219900    0.38105500    4.66863100
 H                 -0.58633200    0.32098500    3.35582800
 C                  3.18859400    0.93379700    3.52539300
 C                  2.51979300    0.60654600    4.70636400
 H                  0.58612300    0.12022700    5.56313300
 H                  4.26017900    1.10652000    3.51399400
 H                  3.06769900    0.52164600    5.64019100
 N                  2.37547300    0.76695800   -0.09449400
 N                  0.13225000    1.17293000   -1.95790900
 C                  3.08228400    1.44118200    1.02568100
 H                  2.96760100    2.52110200    0.89445400
 H                  4.15478300    1.21661000    1.01266700
 C                  2.78695300   -0.66745100   -0.17461200
 H                  3.36790600   -0.83738200   -1.08655800
 H                  3.45621000   -0.88946300    0.66241000
 C                 -0.38697500    2.55490100   -2.07523100
 H                 -0.09587900    2.98135200   -3.04243100
 H                 -1.47944400    2.49005800   -2.06198100
 C                  1.54114700    1.00631800   -2.41687100
 H                  1.68458400   -0.05414200   -2.63446800
 H                  1.68631500    1.55952700   -3.35286200
 C                  2.56437500    1.47348700   -1.38990200
 H                  3.57367000    1.29429700   -1.78280300
 H                  2.46535800    2.54324800   -1.20323800
 C                 -0.74441800    0.20780800   -2.47834000
 H                 -1.80063900    0.35518800   -2.28533500
 H                 -0.35110800   -0.79516500   -2.58843600
 N                 -1.62088100    0.90406600    0.84991100
 C                 -2.76345200    0.97306800    1.13021500
 S                 -4.35861900    1.05475200    1.51693500

 -C -H -O -N -S
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  



