%nprocshared=12
%mem=23GB
#p opt nosymm scrf=(smd,solvent=acetonitrile) b3lyp/genecp empiricaldispersion=gd3bj freq=noraman cphf=(maxinv=12000,conver=7)

asdasd

2 6
 Fe                 0.12474700    0.85317300    0.20899600
 N                  0.33112300   -1.27457800    0.00221300
 C                 -0.73114700   -2.10612700   -0.05154800
 C                  1.57437000   -1.76778500   -0.14844100
 C                 -0.58704100   -3.47032600   -0.25844900
 H                 -1.70400900   -1.64179000    0.06138500
 C                  1.79273100   -3.12623500   -0.38045400
 C                  0.70029700   -3.98797300   -0.43368000
 H                 -1.46403800   -4.10742400   -0.29495700
 H                  2.80614300   -3.49059000   -0.51546300
 H                  0.84863500   -5.04838000   -0.61483800
 N                  0.21911500    2.99646600    0.15407900
 C                  0.14286500    3.58300500   -1.05313900
 C                  0.16820500    3.75782600    1.26896100
 C                  0.03005500    4.96953800   -1.18105900
 C                  0.05264200    5.13834400    1.21750500
 H                  0.21722800    3.23319800    2.21521100
 C                 -0.01449100    5.75698200   -0.03524800
 H                 -0.02543200    5.41104800   -2.17121200
 H                  0.01373800    5.71122400    2.13770000
 H                 -0.10461100    6.83620100   -0.11468600
 N                  1.08663700    0.85055000    2.13278500
 C                  0.42234300    0.57297200    3.26952000
 C                  2.39389500    1.17940600    2.16690700
 C                  1.04701800    0.62658800    4.50947000
 H                 -0.62500600    0.30790400    3.16292600
 C                  3.08334500    1.24997700    3.37429000
 C                  2.39892500    0.97680200    4.55987200
 H                  0.48661600    0.39651600    5.40919900
 H                  4.13791600    1.50524900    3.37724000
 H                  2.91811300    1.02518700    5.51228000
 N                  2.36130700    0.61503200   -0.19864200
 N                  0.25934700    1.25591300   -1.99678200
 C                  3.02404400    1.45714900    0.82583000
 H                  2.87140700    2.50714200    0.56015900
 H                  4.10353500    1.26965700    0.85841800
 C                  2.72753500   -0.81354100    0.00774700
 H                  3.54280600   -1.09360400   -0.66706500
 H                  3.11068900   -0.93113500    1.02633000
 C                  0.18246400    2.71294800   -2.28328800
 H                  1.04134200    3.00380400   -2.89553800
 H                 -0.71034800    2.91504200   -2.88208100
 C                  1.51690300    0.65201100   -2.50477000
 H                  1.39435500   -0.43279800   -2.52157700
 H                  1.71507000    0.98383400   -3.53030300
 C                  2.65339400    1.06539200   -1.58374200
 H                  3.60483000    0.65116200   -1.93495100
 H                  2.74939800    2.15340500   -1.56945900
 O                 -1.79192497    0.73318434    0.16500753

 C H O N
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  



