%nprocshared=28
%mem=96GB
%chk=I2c_4-bis3-NCMe.chk
#p cphf=(maxinv=12000,conver=7) nosymm opt scrf=(smd,solvent=acetonitrile) b3lyp/genecp empiricaldispersion=gd3bj freq=raman

Fac complex

2 4
 Fe                -0.15543500    0.64549700   -0.75686700
 N                 -0.12474600   -1.41369100   -0.29581500
 C                 -1.24543400   -2.16588100   -0.23679300
 C                  1.01610300   -1.91481600    0.23602100
 C                 -1.28218400   -3.42456200    0.35848100
 H                 -2.13318000   -1.72639600   -0.68202500
 C                  1.05715000   -3.16416400    0.84861700
 C                 -0.10801000   -3.93689900    0.91405200
 H                 -2.21205800   -3.98438200    0.38250400
 H                  1.99077700   -3.52308100    1.27185100
 H                 -0.09629300   -4.91321200    1.38965900
 N                 -2.23796600    1.56016500    2.97086200
 C                 -1.61523100    2.75251800    2.83472500
 C                 -3.16757400    1.30584600    3.91052300
 C                 -1.92903800    3.79207200    3.69367300
 C                 -3.50850300    2.31455900    4.79702800
 H                 -3.59731000    0.31125300    3.91979400
 C                 -2.88700800    3.56494600    4.68560400
 H                 -1.43084900    4.74925100    3.58945900
 H                 -4.24816800    2.11969000    5.56473000
 H                 -3.14692100    4.36028100    5.37674000
 N                  1.11501600    0.87812000   -2.41369300
 C                  0.69503900    0.73344100   -3.69203400
 C                  2.45148400    0.95598300   -2.18166900
 C                  1.57120100    0.64082300   -4.76889000
 H                 -0.38070200    0.69434800   -3.83720200
 C                  3.38531300    0.87165600   -3.20839400
 C                  2.94705100    0.71239700   -4.52906700
 H                  1.17841400    0.51977600   -5.77391100
 H                  4.44423700    0.92426100   -2.97188600
 H                  3.66104200    0.64413300   -5.34450800
 N                  1.96425000    0.38458500    0.15409300
 N                 -0.50715400    1.18625400    1.46739800
 C                  2.84842200    1.15553700   -0.73870500
 H                  2.72462800    2.21442000   -0.48573500
 H                  3.90942100    0.90286100   -0.59750600
 C                  2.25304500   -1.05941000    0.08541700
 H                  3.00957000   -1.35175700    0.82722100
 H                  2.67619300   -1.26995500   -0.90290800
 C                 -0.66399600    2.65075500    1.67085200
 H                 -1.11621800    3.10695200    0.78271300
 H                  0.29233800    3.13674600    1.86220300
 C                  0.63563200    0.62517900    2.24002500
 H                  0.47063600   -0.45038700    2.32551900
 H                  0.67414900    1.03822900    3.25749900
 C                  1.95364200    0.90984300    1.53003700
 H                  2.77569900    0.48778300    2.12731600
 H                  2.11275300    1.98983100    1.47788100
 C                 -1.78612300    0.62777800    1.89135500
 H                 -1.70005200   -0.38778500    2.26995400
 H                 -2.52689300    0.68480300    1.09053800
 N                 -1.90645700    1.41496400   -1.41934600
 C                 -2.86724800    1.93978400   -1.81611400
 C                 -4.07201800    2.58707300   -2.30710200
 H                 -3.97493700    2.79907600   -3.37763200
 H                 -4.93767500    1.93423200   -2.15006800
 H                 -4.23459200    3.52874600   -1.77135900

 -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 



