%nprocshared=28
%mem=96GB
%chk=I2c_6-bis3-NCMe.chk
#p cphf=(maxinv=12000,conver=7) nosymm opt scrf=(smd,solvent=acetonitrile) b3lyp/genecp empiricaldispersion=gd3bj freq=raman

Fac complex

2 6
 Fe                -0.38499600    0.23197500   -0.63133300
 N                 -0.05426200   -1.76883700    0.03585400
 C                 -1.02886800   -2.66897500    0.26578700
 C                  1.21163100   -2.04475000    0.41248200
 C                 -0.78115500   -3.88981800    0.88256100
 H                 -2.02754500   -2.38420600   -0.05025800
 C                  1.53323400   -3.24319100    1.04946800
 C                  0.52566900   -4.17796600    1.28516100
 H                 -1.59360800   -4.58870500    1.05054200
 H                  2.55756000   -3.43138200    1.35486500
 H                  0.75539500   -5.11568800    1.78273600
 N                 -2.34402300    1.27885200    3.00092800
 C                 -1.89693000    2.55549200    2.64637800
 C                 -3.27782700    1.10120800    4.02347600
 C                 -2.25329100    3.64637500    3.38093300
 C                 -3.65000800    2.19346000    4.77032500
 H                 -3.62833800    0.09000000    4.19001000
 C                 -3.14038000    3.49058500    4.49604100
 H                 -1.86883300    4.62379800    3.10322800
 H                 -4.35213400    2.04195600    5.58570900
 H                 -3.44078700    4.34634800    5.09011300
 N                  0.69015900    0.61614900   -2.45325100
 C                  0.17632600    0.41119400   -3.68046100
 C                  1.99844000    0.91633700   -2.31432700
 C                  0.95164000    0.50399800   -4.83146000
 H                 -0.88006700    0.16478400   -3.72444000
 C                  2.83871500    1.01032100   -3.42228400
 C                  2.30849800    0.80679500   -4.69700600
 H                  0.50122000    0.33428100   -5.80370000
 H                  3.89010600    1.23941300   -3.28053000
 H                  2.94714400    0.87679800   -5.57252700
 N                  1.76325100    0.36583800    0.07744700
 N                 -0.72315800    0.91495700    1.40951800
 C                  2.47967700    1.19768400   -0.91021600
 H                  2.26518300    2.24693700   -0.68486300
 H                  3.56657400    1.06132900   -0.84634500
 C                  2.26920900   -1.02460300    0.06175000
 H                  3.13616200   -1.13339600    0.72446000
 H                  2.60868800   -1.24503400   -0.95633500
 C                 -1.05551800    2.38131200    1.40868600
 H                 -1.63289300    2.59741200    0.50200500
 H                 -0.15288000    2.99109400    1.39434600
 C                  0.49905100    0.61184600    2.21237500
 H                  0.47674400   -0.45381700    2.44681700
 H                  0.49003700    1.16397900    3.15966600
 C                  1.75983400    0.97052900    1.43264500
 H                  2.64096100    0.65313500    2.00536600
 H                  1.82125000    2.05366000    1.31204000
 C                 -1.93436600    0.30162000    2.00729900
 H                 -1.70943500   -0.66750000    2.45369300
 H                 -2.69580500    0.18157100    1.22390300
 N                 -1.11340256    1.53948367   -1.38311928
 C                 -1.79231573    2.45233242   -1.99889929
 C                 -2.60054571    3.53905713   -2.73197071
 H                 -2.35062498    3.73090652   -3.75453291
 H                 -3.66597289    3.47467641   -2.80693772
 H                 -2.52848746    4.56040686   -2.42124199

 -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 



