%chk=000051671.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000051671

0 1
 S    4.690100      0.5746000     -0.8281000    
 O    2.729100      -1.649200     -0.5930000    
 O   -1.839800       2.822000      -1.902200    
 N  -0.6389000      -3.144800      4.4799998E-02
 N    2.532700       2.776300     -0.3384000    
 N   0.3206000       2.791700      -1.091200    
 N   0.7871000       2.382600       1.177700    
 N   -4.364000     -0.8540000     -0.9389000    
 C   0.4262000      -2.333100     -0.6401000    
 C    1.739500      -2.350600      1.9400001E-02
 C  -0.2010000     -0.8990000     -0.7464000    
 C   0.4784000      -2.925400      -2.088900    
 C    2.208100      -2.944900       1.168100    
 C    3.815500      -1.812100      0.1834000    
 C    3.573400      -2.585600       1.267800    
 C    5.053800      -1.115200     -0.3022000    
 C    4.050600       1.207700      0.7531000    
 C    3.562600       2.647000      0.6459000    
 C   -2.977600       2.261400      0.6650000    
 C   -1.511700       2.395300      0.4134000    
 C    1.204800       2.639500     -3.0600000E-02
 C   -3.467100      0.8474000      0.5005000    
 C   -1.052900       2.688500     -0.9705000    
 C  -0.5673000       2.268700       1.357400    
 C   -3.477300     -1.8100001E-02   1.576900    
 C   -3.911000      0.4015000     -0.7236000    
 C   -3.936200      -1.318000       1.395000    
 C   -4.364700      -1.683300      0.1290000    
 C   -4.863200      -3.070900     -0.1030000    
 H   0.4624000     -0.2314000      -1.307300    
 H  -0.3423000     -0.4711000      0.2512000    
 H   -1.168600     -0.9173000      -1.259200    
 H   0.8520000      -3.956400      -2.078900    
 H    1.151100      -2.337200      -2.724000    
 H  -0.5102000      -2.924900      -2.563400    
 H    1.644600      -3.560900       1.854200    
 H  -0.3259000      -4.111700      0.1252000    
 H  -0.7674000      -2.798000      0.9949000    
 H    4.272700      -2.866500       2.041800    
 H    5.820000      -1.096300      0.4796000    
 H    5.463900      -1.665700      -1.155000    
 H    3.218600      0.5859000       1.096200    
 H    4.848800       1.151700       1.500600    
 H    3.232200       3.004500       1.628400    
 H    4.400900       3.296100      0.3642000    
 H   -3.214900       2.605800       1.681300    
 H   -3.550000       2.935000      1.4100000E-02
 H    2.812600       2.952800      -1.298600    
 H   0.7041000       2.990100      -2.010400    
 H  -0.8617000       2.054000       2.380500    
 H   -3.134000      0.2968000       2.557800    
 H   -3.928000       1.043000      -1.598100    
 H   -3.952200      -2.015900       2.225200    
 H   -5.163100      -3.211700      -1.146700    
 H   -4.078700      -3.799800      0.1237000    
 H   -5.733800      -3.273200      0.5289000    


%chk=000051671-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000051671

0 1
S 5.073450 0.155322 0.488468
O 2.482063 -1.677922 -1.099581
O -1.454952 1.167870 -1.791572
N -0.930667 -1.741453 -2.749754
N 2.731432 2.244406 0.019471
N 0.585724 1.803522 -0.863484
N 0.812552 2.809393 1.289689
N -3.692781 -1.666327 0.640648
C 0.528230 -1.925062 -2.689130
C 1.069365 -1.704963 -1.272443
C 1.185628 -0.920975 -3.674772
C 0.868371 -3.379254 -3.122891
C 0.466464 -1.597892 -0.026508
C 2.734972 -1.560767 0.291006
C 1.519217 -1.506149 0.962662
C 4.148754 -1.532434 0.724249
C 4.179232 1.235638 1.775023
C 3.654994 2.534162 1.124861
C -2.927270 2.102259 0.603883
C -1.424267 2.231456 0.410564
C 1.366415 2.293720 0.175249
C -3.311602 0.716035 1.122683
C -0.835578 1.700868 -0.810043
C -0.566806 2.772062 1.369290
C -3.521156 0.458693 2.498777
C -3.426640 -0.390631 0.239157
C -3.814898 -0.854085 2.930777
C -3.884154 -1.903716 1.979671
C -4.175278 -3.335942 2.374267
H 2.286680 -0.956197 -3.607207
H 0.838320 0.110143 -3.470119
H 0.872113 -1.169920 -4.702491
H 0.395154 -4.110144 -2.441077
H 1.958917 -3.550166 -3.109520
H 0.481353 -3.548968 -4.142231
H -0.605721 -1.589446 0.158324
H -1.476098 -2.446240 -2.243380
H -1.246359 -0.777121 -2.574202
H 1.388605 -1.429297 2.041190
H 4.236655 -1.786259 1.791551
H 4.775229 -2.223296 0.136212
H 3.335704 0.646221 2.173725
H 4.890573 1.459548 2.586959
H 3.101258 3.130017 1.869793
H 4.497459 3.139154 0.742895
H -3.275278 2.875019 1.314166
H -3.425708 2.284243 -0.365885
H 3.127177 1.664505 -0.728890
H 1.014397 1.395618 -1.702178
H -0.979108 3.197213 2.292646
H -3.455448 1.276094 3.227450
H -3.285979 -0.238749 -0.836968
H -3.987696 -1.068354 3.990611
H -5.087402 -3.695815 1.865223
H -3.349812 -3.997963 2.055889
H -4.312902 -3.439974 3.463797


