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

1-2

2 6			
Fe	0.462625	0.918001	0.410742
N	0.365661	-1.184476	-0.200484
C	-0.785609	-1.748911	-0.607743
C	1.507297	-1.900122	-0.223416
C	-0.839265	-3.061321	-1.063525
H	-1.664776	-1.118314	-0.551618
C	1.530637	-3.220664	-0.666028
C	0.340054	-3.809806	-1.09209
H	-1.78452	-3.481174	-1.390703
H	2.468363	-3.76645	-0.679498
H	0.33361	-4.836103	-1.446914
N	-0.106967	3.109071	0.284652
C	-0.060251	3.603817	-0.974374
C	-0.583434	3.87552	1.268827
C	-0.49734	4.887082	-1.287603
C	-1.0441	5.176784	1.037515
H	-0.590205	3.443149	2.264477
C	-1.0046	5.686955	-0.257836
H	-0.436259	5.245384	-2.309991
H	-1.416711	5.768335	1.866908
H	-1.354041	6.693025	-0.467332
N	1.464028	1.051429	2.250067
C	0.798246	1.092533	3.421639
C	2.814066	1.108054	2.233208
C	1.463494	1.206254	4.635402
H	-0.28174	1.027394	3.356875
C	3.542557	1.211882	3.414987
C	2.859094	1.269681	4.630123
H	0.897844	1.236167	5.56029
H	4.62658	1.239352	3.375531
H	3.409762	1.350988	5.562447
N	2.657648	0.249841	-0.052877
N	0.83126	1.512985	-1.584137
C	3.466193	1.068351	0.873479
H	3.505193	2.086134	0.472088
H	4.495527	0.697591	0.953667
C	2.729963	-1.186727	0.285549
H	3.644768	-1.638195	-0.114244
H	2.75982	-1.287878	1.375651
C	0.553529	2.70476	-1.955776
H	0.814248	3.083736	-2.945447
C	1.715247	0.63979	-2.342728
H	1.223676	-0.323733	-2.490519
H	1.964466	1.068717	-3.31865
C	2.985861	0.508248	-1.486792
H	3.630394	-0.284411	-1.880466
H	3.531309	1.452195	-1.539887
O	-1.273111	0.634082	1.015763
H	-1.838988	1.422767	1.076171

 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  



