%chk=000112754.chk
%nprocshared=8
%mem=21GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000112754

0 1
 S    3.023500      -1.396700     -0.6001000    
 O    2.645900     -0.7843000      -1.858900    
 O    2.836000      -2.818000     -0.3808000    
 N   -2.745100     -0.7520000      0.4219000    
 N    2.302800     -0.5492000      0.6949000    
 N   0.7426000       3.546700     -0.5035000    
 C   0.1664000       1.504500      0.7018000    
 C    1.430900       1.601900       1.519700    
 C   -1.866000      0.3270000      0.1934000    
 C  -0.6910000      0.4389000      0.9367000    
 C    2.613700      0.8796000      0.8807000    
 C   -3.967900     -0.8777000     -0.3460000    
 C   -2.430300      -1.756700       1.418100    
 C  -0.1262000       2.460200     -0.2604000    
 C   -2.171100       1.281500     -0.7768000    
 C   -1.301300       2.347900      -1.003800    
 C   -3.729500      -1.653500      -1.598300    
 C   -1.473800      -2.763300      0.8713000    
 C    4.740500      -1.036700     -0.3099000    
 H    1.240800       1.165600       2.510800    
 H    1.690400       2.644500       1.734300    
 H  -0.4115000     -0.2740000       1.704000    
 H    2.847200       1.343900     -8.3400004E-02
 H    3.491300      0.9697000       1.529300    
 H   -4.715300      -1.421000      0.2477000    
 H   -4.457900      8.1699997E-02 -0.5417000    
 H   -2.073700      -1.316600       2.356200    
 H   -3.345300      -2.287300       1.712200    
 H   -3.055500       1.244700      -1.402400    
 H   -1.548300       3.082900      -1.765900    
 H    2.203900      -1.065300       1.579200    
 H   -2.935400      -1.218700      -2.213800    
 H   -3.457200      -2.692100      -1.390800    
 H   -4.640900      -1.679100      -2.205300    
 H   -1.907700      -3.333700      4.5400001E-02
 H  -0.5437000      -2.320500      0.5032000    
 H   -1.204500      -3.485800       1.649300    
 H    1.649900       3.607100     -6.5099999E-02
 H   0.5018000       4.220400      -1.219100    
 H    5.003400      -1.348100      0.7029000    
 H    5.327100      -1.609500      -1.032200    
 H    4.924500      2.8200001E-02 -0.4579000    


%chk=000112754-Freq.chk
%nprocshared=8
%mem=21GB
#p freq=noraman PBEPBE/SDD

000112754

0 1
S 3.692469 -0.943711 -0.913100
O 4.599023 0.232693 -1.591251
O 2.874701 -2.023380 -1.818999
N -2.791249 -0.836148 0.592041
N 2.457750 -0.215269 0.300115
N 0.488916 3.707639 -0.550918
C 0.107494 1.603591 0.701747
C 1.446382 1.718744 1.417989
C -1.965322 0.269506 0.292167
C -0.715949 0.478103 0.951047
C 2.645044 1.244410 0.542736
C -4.052156 -1.050366 -0.139780
C -2.339214 -1.882474 1.525260
C -0.300139 2.581427 -0.255339
C -2.346962 1.258529 -0.667168
C -1.538929 2.380329 -0.921523
C -3.894645 -1.666248 -1.554300
C -1.317559 -2.891323 0.938789
C 4.809033 -1.899109 0.291388
H 1.436429 1.110527 2.340276
H 1.652489 2.761859 1.733479
H -0.365156 -0.237682 1.701775
H 2.699828 1.828288 -0.398250
H 3.591098 1.391339 1.092939
H -4.686647 -1.716376 0.475001
H -4.599455 -0.089530 -0.213473
H -1.912666 -1.407795 2.431834
H -3.235193 -2.435808 1.864155
H -3.282601 1.162505 -1.224715
H -1.873282 3.115821 -1.664628
H 1.533105 -0.398264 -0.146730
H -3.236462 -1.046140 -2.187401
H -3.455303 -2.677962 -1.500309
H -4.879710 -1.744922 -2.052342
H -1.754874 -3.450228 0.093189
H -0.411413 -2.379703 0.570204
H -1.009469 -3.620105 1.712330
H 1.373147 3.876944 -0.085246
H 0.171439 4.387077 -1.234867
H 4.160861 -2.628536 0.793206
H 5.581334 -2.371568 -0.331349
H 5.227313 -1.159582 0.986922


