%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 6
 Fe                 0.09215600    0.86212400    0.51949000
 N                  0.37867900   -1.27252700    0.17800300
 C                 -0.64462200   -2.14671700    0.14240600
 C                  1.60178800   -1.67385700   -0.20339900
 C                 -0.48679100   -3.46181400   -0.27736200
 H                 -1.60943200   -1.76010500    0.45336700
 C                  1.83707600   -2.97334000   -0.66161000
 C                  0.78021300   -3.87974900   -0.69713900
 H                 -1.33762900   -4.13522900   -0.28697100
 H                  2.83512800   -3.25954800   -0.97949800
 H                  0.93907800   -4.89536500   -1.04800500
 N                  0.18012900    3.04445600    0.26511000
 C                  0.05707000    3.53005500   -0.98367200
 C                  0.46455800    3.88720600    1.27497600
 C                  0.24764900    4.88555600   -1.26202500
 C                  0.65074500    5.25128800    1.08150600
 H                  0.54999400    3.43966900    2.25967100
 C                  0.54742200    5.75767300   -0.21684000
 H                  0.15920800    5.24213200   -2.28353200
 H                  0.87964800    5.89355500    1.92552000
 H                  0.70037200    6.81514200   -0.41211200
 N                  1.13666000    0.83088400    2.44844300
 C                  0.55654300    0.54112100    3.62486700
 C                  2.45968100    1.08521800    2.40637600
 C                  1.27263000    0.49899500    4.81801100
 H                 -0.51016800    0.34011200    3.59406300
 C                  3.24810100    1.04669800    3.55611800
 C                  2.64519100    0.75567500    4.78058700
 H                  0.76497100    0.26386900    5.74782800
 H                  4.31370600    1.24233400    3.48598100
 H                  3.23860200    0.72276300    5.68969300
 N                  2.31555400    0.73246300   -0.02360500
 N                  0.06232300    1.18068200   -1.88769700
 C                  3.02473000    1.45467800    1.05358000
 H                  2.88142400    2.52733700    0.89369100
 H                  4.10437700    1.26051500    1.02381900
 C                  2.73777800   -0.69041100   -0.05062000
 H                  3.48234100   -0.85157000   -0.83890900
 H                  3.23508900   -0.91917600    0.89802400
 C                 -0.38182500    2.57648700   -2.07081400
 H                 -0.05520700    2.95131800   -3.04896100
 H                 -1.47684300    2.57245700   -2.07582500
 C                  1.44933000    0.92031900   -2.34070600
 H                  1.54327700   -0.15518600   -2.50408200
 H                  1.62474600    1.41637000   -3.30457500
 C                  2.49353800    1.39148800   -1.33806100
 H                  3.49411000    1.18482500   -1.74217300
 H                  2.41809600    2.46947400   -1.18707700
 C                 -0.87497400    0.23486700   -2.35292400
 H                 -1.91665800    0.43310200   -2.12573600
 H                 -0.52867200   -0.78701100   -2.43957200
 N                 -1.85288000    0.73526000    1.15217300
 C                 -2.95568300    0.67418200    1.57668600
 S                 -4.47607100    0.57746500    2.15917400

 -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  



