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

Fac complex

2 1
 Fe                 0.08454555    0.89508892   -0.00035163
 N                  0.19944535   -1.10101274   -0.03510951
 C                 -0.77547021   -1.95044178    0.35391456
 C                  1.40225464   -1.60912903   -0.36559887
 C                 -0.59830375   -3.32741818    0.38808764
 H                 -1.71148284   -1.49270795    0.64615993
 C                  1.65339925   -2.98259714   -0.36628277
 C                  0.63816738   -3.85827201    0.00918070
 H                 -1.41569155   -3.96541912    0.70794580
 H                  2.63682837   -3.34621792   -0.64886222
 H                  0.80954872   -4.93060911    0.01766471
 N                 -1.82480330    1.37885695    0.40187987
 C                 -2.60318977    1.57427218   -0.68092267
 C                 -2.39764644    1.46364789    1.62251366
 C                 -3.95650957    1.90337398   -0.57807119
 C                 -3.73838595    1.77463203    1.80575540
 H                 -1.75501772    1.27666325    2.47239174
 C                 -4.53589786    2.01075433    0.68253186
 H                 -4.53765180    2.06239853   -1.48144005
 H                 -4.14237345    1.83112662    2.81122276
 H                 -5.58620796    2.26570019    0.78861577
 N                  0.63529584    2.68461908    0.60820963
 C                 -0.15037048    3.74499326    0.85900308
 C                  1.98451636    2.82563128    0.66344460
 C                  0.37242875    5.00077672    1.15734887
 H                 -1.21923923    3.56544828    0.80917816
 C                  2.57558816    4.04855273    0.96702984
 C                  1.75903435    5.15547270    1.20996327
 H                 -0.29704758    5.83323499    1.34744865
 H                  3.65733322    4.12623201    1.01360453
 H                  2.19931987    6.12003326    1.44456983
 N                  2.00048053    0.79747071   -0.65041011
 N                 -0.48109455    1.16663116   -1.92452229
 C                  2.77369902    1.57223268    0.34927968
 H                  3.73584836    1.83857628   -0.09664179
 H                  2.97232354    0.99281257    1.25848539
 C                  2.48380257   -0.61810089   -0.69114469
 H                  2.90983039   -0.83537625   -1.67574634
 H                  3.29854365   -0.74113908    0.02820419
 C                 -1.95706174    1.36338682   -2.01878352
 H                 -2.70742489    1.39564432   -2.81590158
 C                  0.71828644    0.79615625   -2.72388522
 H                  0.77305107   -0.29397976   -2.76555359
 H                  0.64536484    1.16934736   -3.75244342
 C                  1.95225928    1.37020226   -2.02498070
 H                  2.86428517    1.13424600   -2.58609769
 H                  1.88121790    2.45659337   -1.94038627
 N                  0.15767592    0.44377039    1.80258030
 C                  0.91930009    0.26816831    2.65972237
 C                  1.93042183    0.03504140    3.79765236
 H                  2.27248907    0.97819208    4.16961580
 H                  1.45834926   -0.51012902    4.58811850
 H                  2.76295953   -0.52491661    3.42586210

 C H 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  



