%chk=000127860.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000127860

0 1
 S   -2.655700       1.772100       1.022100    
 O   -2.535700       2.138600       2.421900    
 O   -2.634800       2.755700     -4.4199999E-02
 O    5.063100     -0.3718000       2.201400    
 N   -4.215000       1.029900      0.9505000    
 N    1.225000      -2.523300     -0.3356000    
 N    5.591700       2.040600     -0.9564000    
 N    6.076200       1.480600       1.309400    
 C   -1.515900      0.5110000      0.6237000    
 C   -4.965300      0.9809000     -0.1601000    
 C    2.096600      -2.413900      -1.485100    
 C   0.3113000      -1.511500     -1.5600000E-02
 C   -6.126900      0.3048000      0.2191000    
 C    3.012200      -1.243400      -1.350800    
 C   -4.768900      0.4535000       2.020100    
 C  -0.9750000     -0.2851000       1.633300    
 C   -1.146300      0.2993000     -0.7045000    
 C  -6.4599998E-02  -1.292800       1.314800    
 C  -0.2360000     -0.7083000      -1.023200    
 C   -5.988900     -2.1600001E-02   1.597300    
 C    1.305800      -3.729100      0.4880000    
 C    3.665900      -1.006100     -0.1418000    
 C    4.521800      9.2500001E-02 -2.6900001E-02
 C   -4.757400       1.454200      -1.460500    
 C    4.728200      0.9546000      -1.112700    
 C    3.212000     -0.3897000      -2.436200    
 C   -7.131600      8.9199997E-02 -0.7450000    
 C    4.067700      0.7068000      -2.318700    
 C   -5.767900       1.229200      -2.399700    
 C   -6.937600      0.5574000      -2.049600    
 C    5.239200      0.3800000       1.247600    
 C    6.211800       2.232800      0.2561000    
 C   1.1200000E-02  -4.413400      0.5313000    
 C    7.131700       3.424100      0.3610000    
 C   -1.048000      -4.977600      0.5690000    
 H    1.509900      -2.373300      -2.410700    
 H    2.726200      -3.306500      -1.595100    
 H   -4.298200      0.3944000       2.992100    
 H   -1.249900     -0.1374000       2.673900    
 H   -1.557400      0.9017000      -1.509100    
 H   0.3456000      -1.874700       2.134600    
 H   7.1000000E-03 -0.8505000      -2.071700    
 H   -6.703500     -0.5498000       2.213700    
 H    2.049100      -4.426400      8.2900003E-02
 H    1.661500      -3.488600       1.496200    
 H    3.526300      -1.677100      0.7011000    
 H   -3.856100       1.954600      -1.786600    
 H    2.707400     -0.5670000      -3.382400    
 H   -8.048000     -0.4334000     -0.4858000    
 H    4.213800       1.363000      -3.172900    
 H   -5.635700       1.578000      -3.420800    
 H   -7.708500      0.3928000      -2.797700    
 H    5.739600       2.663000      -1.741800    
 H    7.558800       3.498700       1.364800    
 H    6.570300       4.336900      0.1424000    
 H    7.942300       3.321000     -0.3659000    
 H   -1.988000      -5.477000      0.6024000    


%chk=000127860-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000127860

0 1
S -3.431131 1.403456 2.107436
O -3.731015 1.044462 3.660582
O -3.200531 2.913820 1.569700
O 4.969992 0.557264 2.113884
N -4.942688 0.759340 1.220484
N 1.113498 -2.113379 0.139389
N 6.201819 1.616012 -1.635416
N 6.432304 1.782630 0.747942
C -2.036022 0.326822 1.501283
C -5.303945 0.977643 -0.123302
C 1.674634 -1.942493 -1.208867
C 0.066757 -1.305397 0.598996
C -6.433036 0.113488 -0.376660
C 2.865809 -0.981465 -1.303881
C -5.790706 -0.200938 1.804844
C -1.767749 -0.868947 2.190134
C -1.286144 0.748955 0.389574
C -0.719755 -1.685065 1.734612
C -0.234762 -0.067235 -0.056758
C -6.715200 -0.609563 0.850239
C 1.573704 -3.284822 0.913720
C 3.510085 -0.475935 -0.161502
C 4.630540 0.383336 -0.271781
C -4.780120 1.847897 -1.104532
C 5.097490 0.750634 -1.565457
C 3.354236 -0.607015 -2.589353
C -7.030069 0.127833 -1.664801
C 4.455546 0.252109 -2.728851
C -5.392799 1.831337 -2.374257
C -6.502036 0.980081 -2.653450
C 5.328917 0.894507 0.949957
C 6.816064 2.102338 -0.479123
C 0.785186 -4.519598 0.685215
C 7.979253 3.043460 -0.690014
C 0.134623 -5.547485 0.486732
H 0.873425 -1.615785 -1.899951
H 1.987571 -2.941964 -1.570730
H -5.669374 -0.473821 2.851336
H -2.361068 -1.151644 3.065546
H -1.495373 1.709242 -0.091696
H -0.538662 -2.633463 2.246148
H 0.379327 0.281129 -0.891060
H -7.516276 -1.329121 1.013309
H 2.629821 -3.475807 0.647020
H 1.574087 -3.035466 1.991353
H 3.161579 -0.723273 0.846691
H -3.960437 2.535804 -0.877223
H 2.859294 -0.992449 -3.489626
H -7.892540 -0.512618 -1.881291
H 4.813691 0.536454 -3.725344
H -5.017504 2.499443 -3.157470
H -6.955024 1.002136 -3.650926
H 6.557832 1.902751 -2.549395
H 8.368223 3.339520 0.293603
H 7.668494 3.953264 -1.237413
H 8.792696 2.560577 -1.263711
H -0.440031 -6.440392 0.317709


