%nprocshared=8
%mem=23GB
#p opt nosymm scrf=(smd,solvent=acetonitrile) b3lyp/genecp empiricaldispersion=gd3bj scf(xqc,maxcycle=200) cphf=(maxinv=12000,conver=7) freq=noraman

Fac complex

1 4
 Fe                 0.27992000    0.89552600   -0.47503800
 N                  0.22916300   -1.22384300   -0.78661000
 C                 -0.88461800   -1.96109400   -0.99323300
 C                  1.42482400   -1.84456300   -0.71251500
 C                 -0.84804100   -3.33953500   -1.13268600
 H                 -1.82429500   -1.42389900   -1.02728000
 C                  1.53344700   -3.23094100   -0.82387500
 C                  0.38641200   -3.98883600   -1.03936800
 H                 -1.76893500   -3.88805700   -1.29779100
 H                  2.51030000   -3.69684800   -0.74310400
 H                  0.45163900   -5.06892100   -1.12933300
 N                 -0.48665100   -1.47992700    4.19495700
 C                 -1.24329400   -0.54424000    3.59029900
 C                 -0.63888900   -1.66181500    5.51459800
 C                 -2.18379900    0.22214200    4.28821700
 C                 -1.54412500   -0.93519000    6.29229900
 H                 -0.01218500   -2.42627900    5.96904300
 C                 -2.33607600    0.02427900    5.66138700
 H                 -2.78489600    0.95712300    3.76119900
 H                 -1.62601700   -1.12661800    7.35793400
 H                 -3.06032500    0.60635700    6.22435300
 N                  1.24961900    1.30878200   -2.33812100
 C                  0.63837500    1.41520900   -3.53291400
 C                  2.58374900    1.50623000   -2.24504400
 C                  1.33845300    1.73351400   -4.68979600
 H                 -0.43087100    1.23904600   -3.54955800
 C                  3.34722000    1.82660100   -3.36402300
 C                  2.71571900    1.94810300   -4.60197800
 H                  0.81108300    1.80813100   -5.63458300
 H                  4.41773500    1.96987500   -3.25972500
 H                  3.29244200    2.19561500   -5.48811000
 N                  2.38848700    0.38324900   -0.08886500
 N                  0.12103200    0.53119100    1.74416200
 C                  3.17431400    1.37312400   -0.86426900
 H                  3.10900000    2.33628300   -0.35149100
 H                  4.22974300    1.08411000   -0.91545300
 C                  2.66024600   -0.99533400   -0.57210900
 H                  3.38247800   -1.48734700    0.08689700
 H                  3.12686500   -0.93120200   -1.55998300
 C                 -1.03503800   -0.35466800    2.10280100
 H                 -0.85421600   -1.32454600    1.64007300
 H                 -1.92651200    0.08834200    1.65614600
 C                  1.42095600   -0.09516400    2.13322200
 H                  1.34691500   -1.16285200    1.92173800
 H                  1.58578700    0.01572800    3.20940000
 C                  2.58468200    0.52333000    1.37869500
 H                  3.51991100    0.03854500    1.68266200
 H                  2.67754500    1.58630700    1.60639200
 C                 -0.04158600    1.88651100    2.33379800
 H                  0.42464500    1.94766900    3.32102500
 H                 -1.10978300    2.08582100    2.45505100
 C                  0.48421100    3.00005300    1.43433100
 O                  0.72034400    4.11497900    1.88501000
 O                  0.60339500    2.68220500    0.16645400
 N                 -2.74229900    3.51678200    0.37455100
 C                 -2.42831100    2.57479900   -0.24777800
 S                 -2.04976200    1.20688500   -1.14513600

 -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 





 
