%chk=000038125.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000038125

0 1
 S    2.999400       1.764600      -1.257500    
 O    1.708500       3.627400      0.8878000    
 N    1.823700     -0.6619000     -0.8015000    
 N   -2.213100     -0.9291000      -1.282600    
 N   -2.409300      -2.138400      0.5719000    
 N   0.7946000      -1.060300      -2.691000    
 N    1.438100      0.1569000      -2.793600    
 N  -0.2806000       3.123700     -0.2040000    
 N   -1.043400       3.278700      0.9357000    
 C   0.5529000      -2.813600     -0.9351000    
 C  -0.9483000      -3.058800      -1.228000    
 C    1.049100      -1.505100      -1.503300    
 C   -1.854900      -2.068600     -0.6177000    
 C   -3.054400     -0.2158000     -0.4678000    
 C   -3.161100     -0.9915000      0.6834000    
 C    2.288600     -0.8229000      0.5038000    
 C    2.049000      0.3781000      -1.651500    
 C   -3.711200       1.004200     -0.6337000    
 C   -3.966700     -0.5387000       1.741900    
 C    3.503300      -1.458800      0.7250000    
 C    1.531100     -0.3446000       1.565100    
 C   -4.508500       1.439500      0.4299000    
 C   -4.635400      0.6833000       1.597400    
 C    3.968800      -1.619100       2.030200    
 C    1.996500     -0.5048000       2.870200    
 C    3.215300      -1.142100       3.102700    
 C    1.781800       3.098600      -1.449900    
 C    1.086200       3.319300     -0.1278000    
 H   0.7079000      -2.875400      0.1472000    
 H    1.137400      -3.623500      -1.388300    
 H   -1.210600      -4.055000     -0.8502000    
 H   -1.109500      -3.094900      -2.313400    
 H   -1.912300     -0.6568000      -2.209200    
 H   -3.609400       1.590000      -1.540000    
 H   -4.071400      -1.118600       2.653300    
 H    4.099900      -1.835200     -0.1019000    
 H   0.5791000      0.1526000       1.397300    
 H   -5.038000       2.385400      0.3458000    
 H   -5.262000       1.048200       2.407100    
 H    4.917700      -2.115400       2.211300    
 H    1.409600     -0.1335000       3.705300    
 H    3.577600      -1.267000       4.118900    
 H    2.308700       4.023100      -1.707400    
 H    1.080200       2.881600      -2.260700    
 H  -0.7535000       2.857200      -1.061800    
 H   -1.885800       3.782800      0.6621000    
 H   -1.351600       2.347400       1.212900    


%chk=000038125-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000038125

0 1
S 3.358373 2.010297 -0.254465
O 2.467054 5.561318 -0.559873
N 1.802075 -0.273589 0.281763
N -2.776321 -0.770425 -0.554494
N -3.599874 -2.829831 0.010897
N -0.179274 0.205158 -0.653405
N 0.685452 1.313735 -0.859310
N 0.626696 4.157145 -0.884982
N -0.271969 5.045573 -0.223188
C -0.034799 -2.065619 0.505845
C -1.116863 -2.703352 -0.417156
C 0.496653 -0.739733 0.032344
C -2.498740 -2.116631 -0.306369
C -4.151992 -0.588607 -0.381489
C -4.658835 -1.891725 -0.031646
C 2.871209 -0.961482 0.973852
C 1.868601 1.001032 -0.288874
C -4.991244 0.540607 -0.489528
C -6.039935 -2.070933 0.211947
C 3.556567 -2.013952 0.324659
C 3.218601 -0.562491 2.284457
C -6.366179 0.339182 -0.241768
C -6.882906 -0.945523 0.102708
C 4.598604 -2.681357 1.004738
C 4.267956 -1.231084 2.952957
C 4.955160 -2.290942 2.316857
C 2.829833 3.332104 -1.535720
C 1.970260 4.455635 -0.952998
H -0.450409 -1.953111 1.526778
H 0.813417 -2.768792 0.593993
H -1.219689 -3.767435 -0.145981
H -0.764539 -2.662614 -1.466576
H -2.019185 -0.088409 -0.761625
H -4.601880 1.529682 -0.752192
H -6.430655 -3.058542 0.476155
H 3.284587 -2.292282 -0.699069
H 2.675742 0.256480 2.767609
H -7.054283 1.188979 -0.315439
H -7.957663 -1.055514 0.285681
H 5.134795 -3.497117 0.509002
H 4.545028 -0.925994 3.967147
H 5.766669 -2.808049 2.839495
H 3.785556 3.757561 -1.875310
H 2.329533 2.789048 -2.353058
H 0.325705 3.163962 -0.984953
H -0.833596 5.567125 -0.911488
H 0.280704 5.693711 0.360371


