%chk=000038127.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000038127

0 1
 S    2.545200       2.296000      -1.329500    
 O    1.461000       3.560100       1.309700    
 N    1.579400     -0.2617000      -1.268100    
 N   -2.464200     -0.7588000      -1.296300    
 N   -2.336000      -2.338000      0.2626000    
 N   0.3236000     -0.3446000      -3.058000    
 N   0.8786000      0.9168000      -2.973300    
 N  -0.6286000       3.129400      0.3874000    
 N   -1.234500       2.981000       1.618600    
 C   0.4231000      -2.437300      -1.706800    
 C   -1.088200      -2.740700      -1.859200    
 C   0.7634000      -1.002900      -2.035000    
 C   -1.955500      -1.977400     -0.9425000    
 C    2.227800     -0.6502000     -9.5700003E-02
 C   -3.223400     -0.3023000     -0.2495000    
 C   -3.127600      -1.305600      0.7109000    
 C    1.627700      0.9468000      -1.894300    
 C    3.494700      -1.214600     -0.1677000    
 C    1.597900     -0.4669000       1.128400    
 C   -3.963200      0.8665000     -6.5800004E-02
 C   -3.803500      -1.150500       1.933000    
 C    3.518800      -1.422700       2.239000    
 C    4.143100      -1.602600       1.004800    
 C    2.246300     -0.8548000       2.301000    
 C   -4.629300       1.004300       1.156400    
 C   -4.552200      1.4800000E-02   2.139300    
 C    4.212000      -1.837100       3.492800    
 C    1.240900       3.534700      -1.078000    
 C   0.7228000       3.418100      0.3358000    
 H   0.7289000      -2.708800     -0.6908000    
 H   0.9836000      -3.084300      -2.392600    
 H   -1.240500      -3.811900      -1.676400    
 H   -1.395000      -2.564700      -2.898400    
 H   -2.309400     -0.2765000      -2.171800    
 H    3.991900      -1.360000      -1.123300    
 H   0.6059000     -2.6400000E-02   1.189900    
 H   -4.019700       1.633800     -0.8295000    
 H   -3.749500      -1.913200       2.703200    
 H    5.135100      -2.042100      0.9437000    
 H    1.750000     -0.7079000       3.256600    
 H   -5.216700       1.899600       1.344500    
 H   -5.080600      0.1507000       3.079500    
 H    3.492400      -2.147600       4.258000    
 H    4.876600      -2.689200       3.313800    
 H    4.805600      -1.005900       3.886100    
 H   0.4473000       3.432600      -1.824000    
 H    1.675300       4.533100      -1.192100    
 H   -1.199500       3.007800     -0.4430000    
 H   -2.133300       3.458600       1.565900    
 H   -1.449400       1.990100       1.723700    


%chk=000038127-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000038127

0 1
S 2.886309 2.390071 -0.449935
O 1.641394 5.842871 -0.368343
N 1.562691 -0.054558 0.016382
N -3.014891 -0.837234 -0.479492
N -3.620418 -2.972867 0.077754
N -0.499355 0.302577 -0.793596
N 0.262592 1.487431 -0.984776
N -0.074318 4.299586 -0.744331
N -1.017342 5.029491 0.038097
C -0.088981 -2.018098 0.195295
C -1.228373 -2.646305 -0.661041
C 0.286823 -0.613046 -0.190768
C -2.619782 -2.169919 -0.341704
C 2.709375 -0.691543 0.626250
C -4.363667 -0.760936 -0.119023
C -4.733638 -2.111021 0.224600
C 1.497145 1.245250 -0.494666
C 3.842404 -0.997293 -0.160689
C 2.686447 -1.005873 2.003731
C -5.280869 0.309536 -0.055799
C -6.055071 -2.398221 0.637060
C 4.958873 -1.945858 1.823439
C 4.956490 -1.617928 0.442293
C 3.804489 -1.634239 2.589665
C -6.594103 0.000331 0.359090
C -6.975933 -1.331760 0.699400
C 6.171766 -2.587282 2.471209
C 2.156495 3.759693 -1.572138
C 1.229697 4.734551 -0.842897
H -0.382363 -2.050397 1.263056
H 0.814360 -2.650519 0.103741
H -1.232774 -3.734652 -0.482651
H -1.003164 -2.486284 -1.733346
H -2.335077 -0.096017 -0.740505
H 3.847883 -0.753374 -1.227907
H 1.808911 -0.750942 2.607372
H -4.995001 1.334440 -0.314171
H -6.342362 -3.421801 0.897159
H 5.834656 -1.854305 -0.169142
H 3.783789 -1.878867 3.657769
H -7.339031 0.801722 0.421933
H -8.007018 -1.525742 1.015526
H 5.880835 -3.293629 3.268190
H 6.784841 -3.134292 1.734720
H 6.820632 -1.819662 2.935307
H 1.661803 3.244055 -2.410449
H 3.044740 4.308035 -1.918703
H -0.282161 3.294171 -0.926052
H -1.651291 5.565513 -0.571863
H -0.499353 5.662740 0.667950


