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

1-2

2 2			
Fe	0.513311	0.903023	0.143122
N	0.420769	-1.068823	-0.099085
C	-0.736131	-1.734436	-0.278401
C	1.588975	-1.738861	-0.141089
C	-0.762	-3.105697	-0.50291
H	-1.633125	-1.130189	-0.231367
C	1.638964	-3.11145	-0.368935
C	0.444931	-3.807219	-0.550269
H	-1.713492	-3.607151	-0.644196
H	2.599869	-3.614223	-0.404501
H	0.456226	-4.877552	-0.732867
N	0.312083	2.924835	0.241715
C	0.002894	3.45793	-0.976445
C	0.179997	3.690074	1.329646
C	-0.445438	4.765023	-1.129383
C	-0.265004	5.014673	1.253414
H	0.430234	3.240937	2.282589
C	-0.590601	5.557519	0.01355
H	-0.6681	5.145159	-2.120815
H	-0.348783	5.597338	2.164365
H	-0.943244	6.58054	-0.068482
N	1.215166	0.868735	1.998205
C	0.484634	0.625664	3.099289
C	2.522819	1.210082	2.100575
C	1.036465	0.73689	4.371116
H	-0.550497	0.351913	2.930487
C	3.132445	1.340602	3.343013
C	2.376322	1.10984	4.494135
H	0.423537	0.533452	5.242474
H	4.182758	1.606539	3.400106
H	2.833155	1.205921	5.474385
N	2.536309	0.529338	-0.20555
N	0.61965	1.349705	-1.749164
C	3.229898	1.401671	0.780802
H	3.137321	2.437818	0.443027
H	4.294118	1.154341	0.859821
C	2.804916	-0.906879	0.117883
H	3.667005	-1.266523	-0.449266
H	3.060958	-0.98925	1.178
C	0.338562	2.561767	-2.074116
H	0.497261	2.942986	-3.082919
C	1.614776	0.58135	-2.496096
H	1.33045	-0.470572	-2.537615
H	1.75159	0.969422	-3.509727
C	2.87231	0.820192	-1.640967
H	3.716412	0.207243	-1.969301
H	3.146974	1.874674	-1.71357
O	-1.269525	0.865295	0.491668
H	-1.65702	1.748102	0.619026

 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  



