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

1-2

2 2	
Fe	0.200793	0.961134	-0.029338
N	0.399926	-1.203405	-0.046779
C	-0.673642	-2.01467	0.028544
C	1.635421	-1.730158	-0.097928
C	-0.550593	-3.396639	0.049915
H	-1.636032	-1.518099	0.062287
C	1.832447	-3.113029	-0.094428
C	0.728617	-3.95689	-0.018817
H	-1.439568	-4.014919	0.113408
H	2.842392	-3.507235	-0.147825
H	0.86188	-5.034493	-0.013347
N	0.143735	2.963211	0.053822
C	0.13868	3.621434	-1.125094
C	0.046116	3.660061	1.21011
C	0.061711	5.011995	-1.178683
C	-0.038106	5.04293	1.224349
H	0.036217	3.0823	2.123857
C	-0.023674	5.732887	0.008449
H	0.065521	5.508588	-2.143478
H	-0.113402	5.563704	2.172528
H	-0.083946	6.816695	-0.012246
N	1.019072	0.836455	2.079208
C	0.354376	0.511768	3.197945
C	2.344594	1.10797	2.122071
C	0.988538	0.457926	4.436048
H	-0.7033	0.297393	3.08495
C	3.040593	1.06623	3.328172
C	2.352898	0.745214	4.50003
H	0.421796	0.193744	5.322486
H	4.105481	1.27491	3.339912
H	2.879928	0.708569	5.448678
N	2.436816	0.642213	-0.281268
N	0.260451	1.315719	-2.06904
C	3.019705	1.46381	0.809848
H	2.83938	2.517052	0.574443
H	4.102128	1.311505	0.885841
C	2.810079	-0.791009	-0.123221
H	3.494927	-1.080977	-0.926288
H	3.363046	-0.912359	0.813177
C	0.215081	2.787294	-2.368091
H	1.100719	3.062423	-2.945725
H	-0.652737	2.997361	-2.997526
C	1.533317	0.703237	-2.580853
H	1.410082	-0.381285	-2.579425
H	1.711952	1.028803	-3.610588
C	2.683628	1.136304	-1.668639
H	3.63508	0.753096	-2.052704
H	2.753497	2.225316	-1.627174
C	-1.013044	0.665084	-2.494413
H	-1.324357	0.982528	-3.494302
H	-0.887884	-0.41913	-2.445792
O	-1.57798	0.716835	-0.25408
O	-2.004048	1.129617	-1.60737

 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  



