%nprocshared=12
%mem=23GB
#p opt=(maxstep=10) nosymm scrf=(smd,solvent=acetonitrile) b3lyp/genecp empiricaldispersion=gd3bj freq=noraman cphf=(maxinv=12000,conver=7)

Fac complex

2 5
Fe     0.185284     0.755680     0.517671
 N     0.537120    -1.351917     0.079535
 C    -0.413220    -2.275238     0.309778
 C     1.630697    -1.682397    -0.627252
 C    -0.307316    -3.580492    -0.154278
 H    -1.275726    -1.941655     0.879566
 C     1.806919    -2.971257    -1.133644
 C     0.826610    -3.933224    -0.893255
 H    -1.095564    -4.296026     0.052160
 H     2.696633    -3.206272    -1.706644
 H     0.941183    -4.940943    -1.280155
 N    -1.982785     1.333680     0.723858
 C    -2.626295     1.497923    -0.458260
 C    -2.662169     1.517733     1.861127
 C    -3.972000     1.855562    -0.526340
 C    -4.012390     1.879283     1.878520
 H    -2.107701     1.376032     2.782761
 C    -4.676943     2.050182     0.664942
 H    -4.450539     1.975180    -1.493545
 H    -4.520110     2.019305     2.827420
 H    -5.726231     2.328590     0.642417
 N     0.979019     2.797765     0.651093
 C     0.261360     3.857671     1.060646
 C     2.249296     2.980514     0.243794
 C     0.779239     5.148908     1.078676
 H    -0.754461     3.656503     1.373222
 C     2.837710     4.245176     0.224418
 C     2.093202     5.345017     0.651781
 H     0.162412     5.976952     1.409786
 H     3.861525     4.358949    -0.132824
 H     2.529337     6.340190     0.639645
 N     2.097434     0.754029    -0.785402
 N    -0.593588     0.923536    -1.479565
 C     3.006551     1.737893    -0.162748
 H     3.839146     1.999686    -0.830469
 H     3.434540     1.281987     0.737513
 C     2.678492    -0.605270    -0.792076
 H     3.264789    -0.781778    -1.702993
 H     3.368131    -0.682616     0.055637
 C    -1.808728     1.267294    -1.659509
 H    -2.259993     1.394739    -2.646879
 C     0.337109     0.650086    -2.558197
 H     0.388679    -0.436597    -2.691357
 H     0.016835     1.095157    -3.506957
 C     1.696745     1.210221    -2.144367
 H     2.464788     0.934144    -2.877105
 H     1.626400     2.299970    -2.120357
 N     0.275457     0.527956     2.683121
 C     0.621598     0.335612     3.770476
 C     1.041220     0.099098     5.141304
 H     1.298553     1.050138     5.628781
 H     0.218793    -0.382515     5.693485
 H     1.919977    -0.557626     5.145096

 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  



