%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                 0.14840600    0.94117600   -0.55065300
 N                 -0.12919200   -0.99857100   -0.25777200
 C                 -1.25741500   -1.69298000   -0.51402300
 C                  0.93610800   -1.65219000    0.24944000
 C                 -1.37203900   -3.05223600   -0.25534100
 H                 -2.08279000   -1.12743900   -0.92674700
 C                  0.89116100   -3.01525700    0.54606900
 C                 -0.27817100   -3.72745700    0.29331100
 H                 -2.30219900   -3.56510700   -0.47682500
 H                  1.76733200   -3.50077200    0.96489000
 H                 -0.33592500   -4.78853900    0.51711200
 N                 -2.08210800    1.31321300    3.04475100
 C                 -1.75446800    2.66322600    2.89393200
 C                 -3.01203800    0.90169900    4.00109300
 C                 -2.21220600    3.59322300    3.77848400
 C                 -3.48643700    1.82890900    4.89884500
 H                 -3.27689400   -0.14860900    4.00070200
 C                 -3.08734600    3.19044900    4.84109600
 H                 -1.91926000    4.63251400    3.65782200
 H                 -4.18269500    1.49359800    5.66292000
 H                 -3.46848700    3.91533500    5.55173500
 N                  1.08514100    0.54665500   -2.26077600
 C                  0.53499500    0.16974500   -3.42665200
 C                  2.43012000    0.67286200   -2.16917100
 C                  1.30301000   -0.08759200   -4.55875600
 H                 -0.54507300    0.07619200   -3.43897200
 C                  3.26173000    0.42087700   -3.25749700
 C                  2.69064600    0.04185300   -4.47336000
 H                  0.81780400   -0.38717300   -5.48187000
 H                  4.33700000    0.51781900   -3.14514000
 H                  3.31892100   -0.15856100   -5.33619900
 N                  1.98206600    0.61266400    0.21006700
 N                 -0.45293900    1.34711200    1.41344300
 C                  2.93684300    1.10701200   -0.81652500
 H                  2.95526500    2.19785400   -0.76669900
 H                  3.95196700    0.73899100   -0.63216300
 C                  2.19344900   -0.85008100    0.44227500
 H                  2.60277500   -1.01661500    1.44368800
 H                  2.94531400   -1.21508000   -0.26380000
 C                 -0.91677700    2.76028400    1.64692200
 H                 -1.51889500    3.06633500    0.78764500
 H                 -0.06678400    3.43586900    1.72990800
 C                  0.75688700    1.06572900    2.26278400
 H                  0.73410100    0.00871200    2.53545600
 H                  0.72932300    1.64655600    3.19059300
 C                  2.01941900    1.38275700    1.48121700
 H                  2.90946400    1.12840100    2.07051300
 H                  2.06017700    2.44310800    1.22720100
 C                 -1.61166900    0.55296400    1.89807500
 H                 -1.31508600   -0.45745400    2.17700300
 H                 -2.37225800    0.51378400    1.10947000
 N                 -1.60443500    1.25031200   -1.30819900
 C                 -2.62849400    1.52235000   -1.77332400
 C                 -3.91723900    1.86234100   -2.35106900
 H                 -3.88190000    2.87758000   -2.75980800
 H                 -4.16168100    1.15926500   -3.15400900
 H                 -4.69305000    1.81327200   -1.57958000
 N                  0.53795300    2.83920900   -0.84483100
 C                  0.75091100    3.97586500   -1.05639000
 S                  1.05869100    5.57043300   -1.32886200

 -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  



