%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 4
 Fe                 0.08190300    1.05854200   -0.47626800
 N                 -0.19319100   -0.88325600   -0.20743900
 C                 -1.33496100   -1.56206500   -0.44433000
 C                  0.88002900   -1.55303800    0.25819000
 C                 -1.45277200   -2.92480200   -0.20519200
 H                 -2.16237000   -0.97722000   -0.82450900
 C                  0.83268600   -2.92052900    0.53284700
 C                 -0.34985500   -3.61814700    0.30119900
 H                 -2.39279500   -3.42684900   -0.40922800
 H                  1.71620000   -3.42038700    0.91813700
 H                 -0.41048500   -4.68245400    0.50855400
 N                 -2.01990100    1.35817600    3.19267100
 C                 -1.70355800    2.71240600    3.05713600
 C                 -2.91919100    0.92480600    4.16793700
 C                 -2.13739400    3.62342200    3.97290800
 C                 -3.36980100    1.83215100    5.09729500
 H                 -3.18291700   -0.12568200    4.15286900
 C                 -2.97672200    3.19642500    5.05451100
 H                 -1.85487100    4.66669700    3.86198800
 H                 -4.04308600    1.47969700    5.87413400
 H                 -3.34009800    3.90615400    5.78933200
 N                  0.94575200    0.69057100   -2.22650500
 C                  0.33733300    0.35157700   -3.37470400
 C                  2.29607500    0.78126200   -2.18616700
 C                  1.05326000    0.09213100   -4.54014900
 H                 -0.74481800    0.29456300   -3.33992700
 C                  3.07677700    0.52432200   -3.31013800
 C                  2.44645000    0.18020500   -4.50748000
 H                  0.52419800   -0.17642700   -5.44865500
 H                  4.15797300    0.59108200   -3.24088800
 H                  3.03429200   -0.02359800   -5.39764600
 N                  1.94298300    0.70496200    0.21163700
 N                 -0.44008300    1.43124100    1.51480400
 C                  2.86400800    1.19171700   -0.84919500
 H                  2.90955400    2.28191000   -0.78944400
 H                  3.87973700    0.80600800   -0.70983300
 C                  2.14732700   -0.76180000    0.42915700
 H                  2.57701200   -0.93717100    1.42027700
 H                  2.88151300   -1.12764400   -0.29471100
 C                 -0.91166300    2.83480100    1.78296600
 H                 -1.55246600    3.13777600    0.95048200
 H                 -0.06653300    3.51956400    1.84461500
 C                  0.80164900    1.14903500    2.31605900
 H                  0.79029200    0.09208600    2.58887700
 H                  0.81116000    1.72906900    3.24471500
 C                  2.03389700    1.46589000    1.48552000
 H                  2.94551100    1.20540700    2.03827500
 H                  2.07010000    2.52858600    1.23933600
 C                 -1.57752200    0.61981500    2.01981700
 H                 -1.26554700   -0.39215300    2.27495700
 H                 -2.35612300    0.59033900    1.24970800
 N                  0.43169600    2.95124800   -0.78658000
 C                  0.59501500    4.06422800   -1.05302700
 C                  0.80402300    5.46672300   -1.36674100
 H                  1.86340100    5.64493800   -1.57930300
 H                  0.20973400    5.74423300   -2.24349000
 H                  0.49909900    6.08399900   -0.51491600
 N                 -1.72376000    1.34918100   -1.15286100
 C                 -2.80160900    1.58957500   -1.56010100
 S                 -4.31540200    1.90589900   -2.12609400

 -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 





 
