%nprocshared=12
%mem=23GB
#p nosymm scrf=(smd,solvent=acetonitrile) b3lyp/genecp freq=noraman empiricaldispersion=gd3bj cphf=(conver=7,maxinv=12000)

Fac complex

2 2
 Fe                 0.31381800    1.05329400    0.06753300
 N                  0.35581200   -0.94542600    0.07444700
 C                 -0.69276700   -1.76956400    0.29437300
 C                  1.58947600   -1.47085200   -0.07264000
 C                 -0.54642400   -3.14684100    0.34377100
 H                 -1.65913000   -1.30778500    0.43745300
 C                  1.80433600   -2.84832600   -0.04925400
 C                  0.72382800   -3.69953900    0.15779800
 H                 -1.41612100   -3.76875000    0.52503900
 H                  2.81053600   -3.23212100   -0.18349400
 H                  0.86933500   -4.77501700    0.18210200
 N                 -1.68467000    1.03545900   -0.01388700
 C                 -2.16739700    0.70476100   -1.23905600
 C                 -2.53832300    1.31430400    0.98713000
 C                 -3.53313000    0.60160000   -1.47299000
 C                 -3.91562400    1.22880000    0.82028200
 H                 -2.09961500    1.61388700    1.93066300
 C                 -4.42052200    0.85351400   -0.42539500
 H                 -3.88789700    0.34187200   -2.46478800
 H                 -4.57052900    1.45794000    1.65366800
 H                 -5.49143000    0.77673600   -0.58631600
 N                  0.95217100    0.95700600    1.96066400
 C                  0.27233500    0.55185200    3.04638000
 C                  2.24457800    1.34744300    2.08228800
 C                  0.84372500    0.55650700    4.31385100
 H                 -0.74327000    0.21223700    2.88372700
 C                  2.88015100    1.36751400    3.31878800
 C                  2.16641100    0.97927000    4.45327100
 H                  0.26010900    0.22608700    5.16614500
 H                  3.91973100    1.67170500    3.38100100
 H                  2.64281900    0.98893400    5.42876800
 N                  2.28053400    0.92086100   -0.29210100
 N                  0.04585700    1.33040100   -1.89718100
 C                  2.92363700    1.72125300    0.79003000
 H                  2.76442600    2.77891600    0.57404800
 H                  3.99951800    1.52773000    0.82974900
 C                  2.73177700   -0.51098100   -0.22727500
 H                  3.30516400   -0.75061600   -1.12670200
 H                  3.41178000   -0.63272200    0.61961900
 C                 -1.11273900    0.48892400   -2.29271600
 H                 -1.47915300    0.75905700   -3.28794700
 H                 -0.79287900   -0.55642300   -2.31611700
 C                  1.34255900    0.95253800   -2.54403100
 H                  1.37941000   -0.13634000   -2.61702600
 H                  1.39679400    1.36342300   -3.55654000
 C                  2.47113300    1.48221000   -1.67058900
 H                  3.44895800    1.19406900   -2.06708100
 H                  2.44381100    2.57089900   -1.60389400
 C                 -0.26553600    2.78379500   -2.10205000
 H                  0.30391000    3.17227600   -2.94970800
 H                 -1.32532900    2.89894100   -2.34040400
 C                  0.02721800    3.61118700   -0.86039400
 O                 -0.06572000    4.83325800   -0.87604800
 O                  0.38080600    2.91962300    0.19659100

 C H O N
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  



