%nprocshared=8
%mem=19GB
#p opt nosymm scrf=(smd,solvent=acetonitrile) m06l/genecp

Fac complex

2 4		
Fe	0.28317	1.11904	0.079982
N	0.354298	-1.065894	0.045477
C	-0.663249	-1.922752	0.267786
C	1.608731	-1.533072	-0.040195
C	-0.459883	-3.288732	0.396775
H	-1.654107	-1.4899	0.343713
C	1.893606	-2.895388	0.07489
C	0.845099	-3.783769	0.294792
H	-1.3033	-3.946981	0.575288
H	2.919848	-3.24067	-0.002682
H	1.04063	-4.847636	0.390177
N	-1.76597	1.054856	-0.000272
C	-2.219308	0.770378	-1.248703
C	-2.642673	1.284314	0.993399
C	-3.579523	0.670957	-1.516978
C	-4.015117	1.198997	0.793446
H	-2.225354	1.546305	1.958044
C	-4.489911	0.876321	-0.479141
H	-3.912456	0.450498	-2.525671
H	-4.690508	1.388201	1.620475
H	-5.556741	0.803584	-0.667129
N	0.945033	0.996274	1.984995
C	0.26424	0.615113	3.07963
C	2.262579	1.315073	2.079964
C	0.862709	0.571032	4.332878
H	-0.770548	0.331153	2.933371
C	2.920933	1.28602	3.303799
C	2.20927	0.920783	4.447395
H	0.28103	0.26206	5.194371
H	3.975913	1.534481	3.349764
H	2.705672	0.892078	5.412444
N	2.278912	0.89605	-0.305405
N	0.021157	1.413522	-1.893449
C	2.932184	1.684494	0.782993
H	2.775646	2.745051	0.57506
H	4.007657	1.487569	0.813236
C	2.721513	-0.53922	-0.258292
H	3.237886	-0.775735	-1.192594
H	3.457278	-0.651692	0.541549
C	-1.149536	0.5775	-2.290541
H	-1.501707	0.859496	-3.287266
H	-0.831254	-0.467892	-2.322077
C	1.312057	1.002585	-2.545705
H	1.314578	-0.085554	-2.629733
H	1.369886	1.423705	-3.553343
C	2.461432	1.48271	-1.676564
H	3.426054	1.179856	-2.094423
H	2.462592	2.569824	-1.584241
C	-0.269452	2.872991	-2.111359
H	0.261598	3.216152	-3.00207
H	-1.339296	2.995519	-2.295046
C	0.089446	3.751667	-0.910938
O	0.056045	4.975106	-1.031745
O	0.379467	3.112355	0.183424

 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 





 
