%nprocshared=12
%mem=24GB
#p opt nosymm scrf=(smd,solvent=acetonitrile) b3lyp/genecp empiricaldispersion=gd3bj scf(xqc,maxcycle=200) cphf=(maxinv=12000,conver=7) freq

Fac complex

1 2
 Fe                -0.12523900    1.04850500   -0.65450700
 N                 -0.28277200   -1.09942200   -0.26221300
 C                 -1.42721300   -1.80390700   -0.34081500
 C                  0.80995500   -1.67266300    0.27255800
 C                 -1.53533300   -3.10973500    0.12185600
 H                 -2.27404100   -1.28805700   -0.78166200
 C                  0.77764400   -2.97784800    0.77232700
 C                 -0.40828400   -3.70469700    0.69715300
 H                 -2.47821800   -3.64051600    0.04042500
 H                  1.67241000   -3.40782800    1.21237000
 H                 -0.45445800   -4.71960500    1.08139300
 N                 -2.03187400    1.37821700    3.25410000
 C                 -1.59677200    2.70433000    3.17577700
 C                 -2.98501400    0.99006300    4.19764500
 C                 -1.95969400    3.61168700    4.12542100
 C                 -3.36365600    1.89484500    5.16147300
 H                 -3.34220300   -0.03068800    4.13531500
 C                 -2.84559000    3.21659900    5.18250200
 H                 -1.58705800    4.63017400    4.05931600
 H                 -4.07764800    1.57332900    5.91508700
 H                 -3.15235100    3.92506700    5.94390600
 N                  1.12643600    0.62370200   -2.45588500
 C                  0.67523100    0.31092800   -3.68131000
 C                  2.45171400    0.76070100   -2.25291000
 C                  1.52808500    0.12769600   -4.76606100
 H                 -0.40020800    0.20723300   -3.78451300
 C                  3.37129500    0.58444600   -3.28749400
 C                  2.90295300    0.27002100   -4.56308400
 H                  1.12220600   -0.12503400   -5.74012000
 H                  4.43326000    0.68765300   -3.08672300
 H                  3.60048400    0.12849300   -5.38355700
 N                  1.93829000    0.57495200    0.13319100
 N                 -0.45338100    1.38720200    1.57510900
 C                  2.88091600    1.13406800   -0.85200200
 H                  2.86117400    2.22366700   -0.75688800
 H                  3.91108200    0.80088800   -0.66881200
 C                  2.10572800   -0.89114900    0.25637800
 H                  2.69628000   -1.13653300    1.14752200
 H                  2.68257800   -1.24886300   -0.60338300
 C                 -0.78939400    2.81046700    1.90757700
 H                 -1.39248900    3.22054000    1.09137000
 H                  0.11474000    3.41238100    1.99670000
 C                  0.78524800    0.94961400    2.28173600
 H                  0.71181300   -0.12491500    2.46426700
 H                  0.87514700    1.44199200    3.25721300
 C                  2.01309900    1.26255800    1.43941800
 H                  2.91902400    0.96790400    1.98849600
 H                  2.06899000    2.33682800    1.24688700
 C                 -1.64719900    0.65364100    2.05083400
 H                 -1.42054800   -0.39101000    2.26203000
 H                 -2.43247000    0.71323400    1.28433300
 N                  0.03094860    3.17808780   -1.04345064
 C                  0.18325084    4.31099800   -1.22651026
 C                  0.37815015    5.72871185   -1.46886983
 H                  1.09582149    5.86310300   -2.28497234
 H                 -0.57484441    6.19231074   -1.74312494
 H                  0.76763371    6.20654784   -0.56396236
 N                 -2.05453763    1.49125388   -1.39096608
 C                 -3.07254039    1.98868897   -1.72426443
 S                 -4.48540722    2.68833936   -2.17824007

 -C -H -O -N -S -Cl
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 





 
