%chk=000052359.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000052359

0 1
 S   0.4363000     -0.6173000       1.040000    
 O   -4.783700      -2.585100     -0.1366000    
 O   -6.252600       1.800800     -0.9198000    
 N   -2.118200      -1.355200      0.4440000    
 N   -4.029100       1.481000     -0.3132000    
 N   -5.541700     -0.3976000     -0.5353000    
 N   -1.744500      0.8401000      0.3402000    
 C    4.930600      0.6957000      0.8109000    
 C    5.866800      1.1700000E-02 -0.1882000    
 C    3.462200      0.4710000      0.4414000    
 C    7.333700      0.2651000      0.1650000    
 C    2.529000       1.195700       1.417000    
 C    8.316800     -0.3716000     -0.8222000    
 C    1.050600       1.092700       1.042600    
 C    9.800200     -0.1326000     -0.5309000    
 C   -3.304000     -0.7825000      8.3400004E-02
 C   -3.047600      0.5603000      2.7000001E-02
 C   -1.244200     -0.3323000      0.5775000    
 C   -4.571800      -1.376900     -0.1927000    
 C   -5.338300       1.027600     -0.6122000    
 C    10.72980     -0.7405000      -1.569200    
 C   -1.881900      -2.769600      0.6348000    
 C   -3.715700       2.903800     -0.3625000    
 C   -6.882900     -0.8844000     -0.8410000    
 H    5.120000      0.3083000       1.819200    
 H    5.142500       1.771700      0.8322000    
 H    5.664900      0.3872000      -1.198500    
 H    5.672700      -1.067500     -0.1987000    
 H    3.261300     -0.6058000      0.4402000    
 H    3.280600      0.8373000     -0.5763000    
 H    7.517100       1.346200      0.1988000    
 H    7.538000     -0.1218000       1.170900    
 H    2.683400      0.8090000       2.432300    
 H    2.798700       2.259100       1.446100    
 H    8.134600      -1.453500     -0.8521000    
 H    8.093400      6.3000000E-03  -1.828200    
 H   0.4648000       1.676100       1.761300    
 H   0.8967000       1.530100      4.9800001E-02
 H    9.987800      0.9464000     -0.4774000    
 H    10.04550     -0.5464000      0.4544000    
 H    10.59460      -1.825100      -1.626200    
 H    11.77380     -0.5397000      -1.309300    
 H    10.53760     -0.3178000      -2.560400    
 H   -1.935800      -3.256500     -0.3425000    
 H  -0.9098000      -2.960900       1.088700    
 H   -2.655400      -3.162100       1.300500    
 H   -2.922700       3.067000      -1.098800    
 H   -3.372700       3.225800      0.6255000    
 H   -4.587200       3.499700     -0.6448000    
 H   -6.966400      -1.971100     -0.7706000    
 H   -7.588900     -0.4220000     -0.1438000    
 H   -7.147100     -0.5669000      -1.854800    


%chk=000052359-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000052359

0 1
S 0.476159 -0.650845 0.751330
O -5.023008 -2.639868 -0.064387
O -6.478872 1.809640 -0.656149
N -2.173649 -1.407520 0.342905
N -4.195285 1.475003 -0.227675
N -5.724417 -0.390400 -0.357655
N -1.844205 0.860022 0.232254
C 4.999783 0.737167 0.688571
C 6.014030 0.081949 -0.275586
C 3.531119 0.556980 0.244078
C 7.482963 0.267486 0.167147
C 2.530797 1.231223 1.210969
C 8.501086 -0.375258 -0.801559
C 1.062951 1.168907 0.767774
C 9.970005 -0.186667 -0.358243
C -3.427524 -0.818565 0.077777
C -3.181458 0.562214 0.019101
C -1.266226 -0.361195 0.426075
C -4.727156 -1.401960 -0.106724
C -5.520664 1.016454 -0.427509
C 10.981467 -0.825796 -1.334133
C -1.892190 -2.844113 0.499548
C -3.906930 2.920429 -0.283550
C -7.120346 -0.838524 -0.567721
H 5.131517 0.309754 1.704684
H 5.226296 1.820722 0.775632
H 5.881159 0.508400 -1.291933
H 5.791166 -1.001989 -0.362541
H 3.303024 -0.525028 0.161469
H 3.397632 0.980902 -0.772804
H 7.702777 1.351724 0.261578
H 7.618326 -0.165632 1.180495
H 2.636256 0.799321 2.226056
H 2.790591 2.306355 1.304074
H 8.284742 -1.460043 -0.896657
H 8.367310 0.057448 -1.815312
H 0.387082 1.697980 1.456951
H 0.909876 1.558295 -0.251416
H 10.183636 0.897354 -0.259358
H 10.103942 -0.622573 0.652998
H 10.806002 -1.914079 -1.429697
H 12.022895 -0.680262 -0.992701
H 10.891784 -0.382829 -2.344103
H -1.174777 -3.180020 -0.269645
H -1.468799 -3.043469 1.499616
H -2.840814 -3.390391 0.383622
H -3.166168 3.128130 -1.073832
H -3.499143 3.263593 0.682218
H -4.852037 3.438353 -0.501730
H -7.130287 -1.933734 -0.468737
H -7.782321 -0.374546 0.181421
H -7.468297 -0.537498 -1.569481


