%nprocshared=12
%mem=23GB
#p opt(qst3,maxstep=15) scf=xqc nosymm scrf=(smd,solvent=acetonitrile) b3lyp/genecp empiricaldispersion=gd3bj freq=noraman cphf=(maxinv=12000,conver=7)

asdasd

2 4
 Fe                 0.30050600    1.15973500    0.11372800
 N                  0.32188700   -0.90673000    0.11230100
 C                 -0.72316900   -1.72634700    0.36247300
 C                  1.54347400   -1.44583900   -0.06092400
 C                 -0.58941200   -3.10566300    0.40445600
 H                 -1.68251100   -1.26102200    0.53631600
 C                  1.75107100   -2.82547000   -0.04661000
 C                  0.67001900   -3.66958600    0.18283900
 H                 -1.45973100   -3.71979900    0.60854400
 H                  2.75201600   -3.21543900   -0.20154400
 H                  0.80731000   -4.74633400    0.20093900
 N                 -1.70039800    1.05288000    0.02812800
 C                 -2.14722200    0.68149700   -1.19817700
 C                 -2.57739300    1.29054200    1.01859600
 C                 -3.50148400    0.48295900   -1.44065100
 C                 -3.94427900    1.11197000    0.84175000
 H                 -2.16634800    1.63092400    1.96074000
 C                 -4.41169500    0.68572900   -0.40274900
 H                 -3.82953200    0.18814800   -2.43191100
 H                 -4.62099300    1.30905200    1.66581700
 H                 -5.47355700    0.53312900   -0.56982200
 N                  0.91659400    0.95610400    2.02803000
 C                  0.22216700    0.53058900    3.09520100
 C                  2.22801400    1.27409100    2.15860300
 C                  0.80015400    0.43960500    4.35696700
 H                 -0.80945000    0.24999300    2.92291200
 C                  2.86996700    1.19672200    3.38997800
 C                  2.14315200    0.78696400    4.50835800
 H                  0.20462500    0.09462900    5.19519000
 H                  3.92389100    1.44489500    3.46019400
 H                  2.62442900    0.72203200    5.47934500
 N                  2.26386600    0.94334000   -0.23429400
 N                  0.06010000    1.39242400   -1.83901300
 C                  2.92016800    1.68419000    0.88361200
 H                  2.78487600    2.75254400    0.70547100
 H                  3.99070300    1.46281300    0.91874500
 C                  2.69135100   -0.49738900   -0.22077300
 H                  3.23772300   -0.71630100   -1.14167100
 H                  3.39336900   -0.65059500    0.60279900
 C                 -1.07911300    0.53149800   -2.25272200
 H                 -1.45617800    0.82163300   -3.23922100
 H                 -0.73082800   -0.50279700   -2.31255200
 C                  1.36862000    1.07554300   -2.49686200
 H                  1.41350300   -0.00498900   -2.65043300
 H                  1.42617400    1.56136800   -3.47551000
 C                  2.49353100    1.54851200   -1.58514300
 H                  3.47066200    1.24611300   -1.97344500
 H                  2.47118500    2.62957100   -1.47250800
 C                 -0.33178276    2.85611781   -1.93371197
 H                  0.08593834    3.25310117   -2.87331410
 H                 -1.42492821    2.90161792   -1.97583561
 O                  0.37161600    2.81596300    0.33918900
 O                  0.19037345    3.59039489   -0.91513706

asdasd

2 4
 Fe                 0.30050600    1.15973500    0.11372800
 N                  0.32188700   -0.90673000    0.11230100
 C                 -0.72316900   -1.72634700    0.36247300
 C                  1.54347400   -1.44583900   -0.06092400
 C                 -0.58941200   -3.10566300    0.40445600
 H                 -1.68251100   -1.26102200    0.53631600
 C                  1.75107100   -2.82547000   -0.04661000
 C                  0.67001900   -3.66958600    0.18283900
 H                 -1.45973100   -3.71979900    0.60854400
 H                  2.75201600   -3.21543900   -0.20154400
 H                  0.80731000   -4.74633400    0.20093900
 N                 -1.70039800    1.05288000    0.02812800
 C                 -2.14722200    0.68149700   -1.19817700
 C                 -2.57739300    1.29054200    1.01859600
 C                 -3.50148400    0.48295900   -1.44065100
 C                 -3.94427900    1.11197000    0.84175000
 H                 -2.16634800    1.63092400    1.96074000
 C                 -4.41169500    0.68572900   -0.40274900
 H                 -3.82953200    0.18814800   -2.43191100
 H                 -4.62099300    1.30905200    1.66581700
 H                 -5.47355700    0.53312900   -0.56982200
 N                  0.91659400    0.95610400    2.02803000
 C                  0.22216700    0.53058900    3.09520100
 C                  2.22801400    1.27409100    2.15860300
 C                  0.80015400    0.43960500    4.35696700
 H                 -0.80945000    0.24999300    2.92291200
 C                  2.86996700    1.19672200    3.38997800
 C                  2.14315200    0.78696400    4.50835800
 H                  0.20462500    0.09462900    5.19519000
 H                  3.92389100    1.44489500    3.46019400
 H                  2.62442900    0.72203200    5.47934500
 N                  2.26386600    0.94334000   -0.23429400
 N                  0.06010000    1.39242400   -1.83901300
 C                  2.92016800    1.68419000    0.88361200
 H                  2.78487600    2.75254400    0.70547100
 H                  3.99070300    1.46281300    0.91874500
 C                  2.69135100   -0.49738900   -0.22077300
 H                  3.23772300   -0.71630100   -1.14167100
 H                  3.39336900   -0.65059500    0.60279900
 C                 -1.07911300    0.53149800   -2.25272200
 H                 -1.45617800    0.82163300   -3.23922100
 H                 -0.73082800   -0.50279700   -2.31255200
 C                  1.36862000    1.07554300   -2.49686200
 H                  1.41350300   -0.00498900   -2.65043300
 H                  1.42617400    1.56136800   -3.47551000
 C                  2.49353100    1.54851200   -1.58514300
 H                  3.47066200    1.24611300   -1.97344500
 H                  2.47118500    2.62957100   -1.47250800
 C                 -0.34481632    2.80441491   -2.22276293
 H                 -0.58131534    2.80260725   -3.29933333
 H                 -1.24687076    3.05358160   -1.65440972
 O                  0.37161600    2.81596300    0.33918900
 O                  0.66538311    3.69427922   -2.03055630

sadasd

2 4
 Fe                 0.30050600    1.15973500    0.11372800
 N                  0.32188700   -0.90673000    0.11230100
 C                 -0.72316900   -1.72634700    0.36247300
 C                  1.54347400   -1.44583900   -0.06092400
 C                 -0.58941200   -3.10566300    0.40445600
 H                 -1.68251100   -1.26102200    0.53631600
 C                  1.75107100   -2.82547000   -0.04661000
 C                  0.67001900   -3.66958600    0.18283900
 H                 -1.45973100   -3.71979900    0.60854400
 H                  2.75201600   -3.21543900   -0.20154400
 H                  0.80731000   -4.74633400    0.20093900
 N                 -1.70039800    1.05288000    0.02812800
 C                 -2.14722200    0.68149700   -1.19817700
 C                 -2.57739300    1.29054200    1.01859600
 C                 -3.50148400    0.48295900   -1.44065100
 C                 -3.94427900    1.11197000    0.84175000
 H                 -2.16634800    1.63092400    1.96074000
 C                 -4.41169500    0.68572900   -0.40274900
 H                 -3.82953200    0.18814800   -2.43191100
 H                 -4.62099300    1.30905200    1.66581700
 H                 -5.47355700    0.53312900   -0.56982200
 N                  0.91659400    0.95610400    2.02803000
 C                  0.22216700    0.53058900    3.09520100
 C                  2.22801400    1.27409100    2.15860300
 C                  0.80015400    0.43960500    4.35696700
 H                 -0.80945000    0.24999300    2.92291200
 C                  2.86996700    1.19672200    3.38997800
 C                  2.14315200    0.78696400    4.50835800
 H                  0.20462500    0.09462900    5.19519000
 H                  3.92389100    1.44489500    3.46019400
 H                  2.62442900    0.72203200    5.47934500
 N                  2.26386600    0.94334000   -0.23429400
 N                  0.06010000    1.39242400   -1.83901300
 C                  2.92016800    1.68419000    0.88361200
 H                  2.78487600    2.75254400    0.70547100
 H                  3.99070300    1.46281300    0.91874500
 C                  2.69135100   -0.49738900   -0.22077300
 H                  3.23772300   -0.71630100   -1.14167100
 H                  3.39336900   -0.65059500    0.60279900
 C                 -1.07911300    0.53149800   -2.25272200
 H                 -1.45617800    0.82163300   -3.23922100
 H                 -0.73082800   -0.50279700   -2.31255200
 C                  1.36862000    1.07554300   -2.49686200
 H                  1.41350300   -0.00498900   -2.65043300
 H                  1.42617400    1.56136800   -3.47551000
 C                  2.49353100    1.54851200   -1.58514300
 H                  3.47066200    1.24611300   -1.97344500
 H                  2.47118500    2.62957100   -1.47250800
 C                 -0.33848400    2.84293600   -2.04416000
 H                 -0.20430100    3.07776200   -3.11270600
 H                 -1.39829600    2.93247900   -1.78417500
 O                  0.37161600    2.81596300    0.33918900
 O                  0.45395000    3.69381100   -1.33891900

 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  




