%chk=000139326.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000139326

1 1
 S   -2.768100       1.721900       1.659800    
 O   -1.761200      -1.728000     -0.5619000    
 O   -1.288500      -3.720800      0.5001000    
 N    1.685100     -0.3523000       2.050600    
 N   -1.309300       2.645500     -0.1574000    
 C    1.690800      -1.704500      0.2904000    
 C    1.493600      -2.891500     -0.5663000    
 C    2.271800     -0.4652000     -9.8800004E-02
 C    2.256200      0.3653000       1.023800    
 C   0.1359000      -2.893700      -1.289600    
 C   -3.640600     -0.2588000     -7.2999999E-02
 C   -2.766100      0.9541000      0.1392000    
 C    1.340200      -1.604200       1.617100    
 C   -1.934100       1.563600     -0.7365000    
 C   -2.913300      -1.556200      0.2697000    
 C    2.811200      3.1199999E-02  -1.302100    
 C   -1.036200      -2.863500     -0.3354000    
 C    2.755000       1.672600       1.003200    
 C   -1.632800       2.871300       1.097600    
 C   -1.623300       1.245700      -2.138000    
 C    3.313800       1.337000      -1.337700    
 C    3.285100       2.143400     -0.2016000    
 C  -0.3651000       3.487000     -0.8532000    
 H    2.293700      -2.957800      -1.313400    
 H    1.574100      -3.799100      4.6100002E-02
 H   3.6300000E-02  -3.792100      -1.909000    
 H   7.8699999E-02  -2.035600      -1.971100    
 H   -3.958700     -0.2863000      -1.122200    
 H   -4.554600     -0.1811000      0.5283000    
 H   0.8767000      -2.309100       2.293200    
 H    1.541000     -4.1000000E-03   2.988300    
 H   -3.595000      -2.400100      0.1119000    
 H   -2.598500      -1.549200       1.320500    
 H    2.839500     -0.5831000      -2.197600    
 H    2.731500       2.301800       1.886700    
 H   -1.234900       3.677900       1.697900    
 H   -2.236500      0.4213000      -2.514200    
 H   -1.809800       2.104100      -2.791000    
 H  -0.5770000      0.9418000      -2.245700    
 H    3.729600       1.725700      -2.263400    
 H    3.679200       3.155200     -0.2520000    
 H  -0.8849000       4.054100      -1.631500    
 H   0.1089000       4.197900     -0.1683000    
 H   0.4244000       2.879500      -1.303300    


%chk=000139326-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000139326

1 1
S -3.395288 1.120485 1.552735
O -2.313802 -2.050812 -1.167105
O -1.428325 -1.881706 0.991456
N 2.584930 0.081590 2.097436
N -1.335019 2.131559 0.363383
C 1.780438 -1.438094 0.582180
C 1.234800 -2.727715 0.015087
C 2.297000 -0.285006 -0.142430
C 2.801883 0.649825 0.838047
C 0.003619 -2.599539 -0.913847
C -4.002569 -0.244202 -0.907992
C -3.091458 0.707457 -0.187452
C 1.981003 -1.174067 1.936078
C -1.940696 1.331568 -0.646142
C -3.663632 -1.733497 -0.646435
C 2.421962 0.047816 -1.521889
C -1.262019 -2.139800 -0.219301
C 3.414471 1.872525 0.479542
C -1.965311 2.121359 1.553120
C -1.322559 1.240594 -2.011725
C 3.022279 1.271281 -1.884999
C 3.513403 2.175461 -0.895275
C -0.085649 2.902876 0.122891
H 2.026695 -3.232581 -0.573452
H 0.982966 -3.411239 0.845760
H -0.219352 -3.577978 -1.381931
H 0.199889 -1.912259 -1.758211
H -3.943192 -0.048847 -1.993137
H -5.056436 -0.077062 -0.615664
H 1.735339 -1.794276 2.796094
H 2.912835 0.463811 2.982488
H -4.353092 -2.375760 -1.216230
H -3.709524 -1.977900 0.429401
H 2.101167 -0.653823 -2.300785
H 3.825562 2.552479 1.234148
H -1.624462 2.676993 2.422842
H -1.792990 0.429672 -2.586698
H -1.444620 2.181982 -2.578753
H -0.241309 1.019360 -1.946197
H 3.146236 1.522027 -2.944009
H 4.000840 3.104359 -1.209432
H -0.200787 3.511395 -0.787088
H 0.101396 3.566010 0.980043
H 0.767176 2.215278 0.003648


