%nprocshared=8
%mem=23GB
#p opt nosymm scrf=(smd,solvent=acetonitrile) m06l/genecp empiricaldispersion=gd3 cphf=(maxinv=12000,conver=7)

4-2

2 2	
Fe	-0.525782	0.01516	0.042545
N	-0.307404	-2.002008	-0.12537
C	-1.367178	-2.831979	0.000354
C	0.915841	-2.5068	-0.389288
C	-1.242585	-4.204663	-0.143702
H	-2.316179	-2.355083	0.213133
C	1.103174	-3.880139	-0.554681
C	0.016818	-4.739534	-0.430138
H	-2.117877	-4.83585	-0.035913
H	2.097795	-4.255189	-0.774124
H	0.147945	-5.810184	-0.55423
N	-0.46014	2.063828	-0.048495
C	-0.636136	2.621833	-1.268956
C	-0.259846	2.856747	1.025774
C	-0.563246	4.003342	-1.443851
C	-0.197386	4.238245	0.919791
H	-0.147393	2.362314	1.981699
C	-0.340622	4.822658	-0.340486
H	-0.690186	4.418266	-2.438282
H	-0.033016	4.835227	1.810098
H	-0.283728	5.900111	-0.460852
N	0.269401	-0.069451	1.874249
C	-0.461785	-0.387604	2.961604
C	1.603789	0.168707	1.989036
C	0.112072	-0.468867	4.223619
H	-1.516083	-0.569474	2.793359
C	2.230803	0.090637	3.228303
C	1.479322	-0.225286	4.359706
H	-0.508016	-0.723461	5.076081
H	3.298087	0.274476	3.292663
H	1.957142	-0.28778	5.332438
N	1.709084	-0.124417	-0.428312
N	-0.543312	0.321981	-2.236536
C	2.335387	0.557319	0.726904
H	2.251457	1.637548	0.577068
H	3.400327	0.31477	0.807287
C	2.087394	-1.563164	-0.474582
H	2.651014	-1.765479	-1.390473
H	2.762146	-1.780645	0.358954
C	-1.007836	1.718441	-2.411961
H	-0.640457	2.126098	-3.359946
H	-2.10149	1.688599	-2.458436
C	0.853583	0.09885	-2.727431
H	0.961837	-0.972157	-2.920882
H	0.992311	0.622215	-3.680035
C	1.904249	0.563363	-1.72917
H	2.903094	0.351164	-2.129785
H	1.835913	1.638433	-1.557707
C	-1.464402	-0.634449	-2.921758
H	-1.352255	-0.509151	-4.026519
H	-1.12069	-1.662834	-2.718989
O	-2.105802	-0.043298	0.35466
O	-2.762136	-0.480535	-2.659737

 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  



