%chk=000047811.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000047811

0 1
 S    3.396700       3.445900     -0.4365000    
 N    1.565300      -1.451500     -0.2280000    
 N   -4.414600     -0.9214000      0.2440000    
 C  -2.9400000E-02  0.4787000     -0.4812000    
 C   0.2032000     -0.9765000      0.1199000    
 C    1.056400       1.438200      2.4300000E-02
 C    2.450200      0.8773000     -0.2662000    
 C    2.593800     -0.5387000      0.3022000    
 C  -0.9181000      -1.992000     -0.3268000    
 C   -1.440400      0.9684000     -0.2001000    
 C   -2.272500      -1.410200     -0.1064000    
 C   -2.431700     -1.1100000E-02 -6.0800001E-02
 C    1.837600      -2.807400      0.2582000    
 C    3.529000       1.799200      0.3018000    
 C   -3.763100      0.2897000      0.1564000    
 C   -1.877600       2.298100     -0.1388000    
 C   -3.519200      -1.959000      8.2800001E-02
 C    3.200100      -3.284800     -0.2383000    
 C   -4.204300       1.609300      0.2421000    
 C   -3.229200       2.606900      8.5400000E-02
 C    3.497600      -4.699100      0.2352000    
 C    4.770200       4.240200      0.4309000    
 H   5.8400001E-02  0.4083000      -1.575700    
 H   0.1297000     -0.8941000       1.216500    
 H   0.9168000       2.403600     -0.4705000    
 H   0.9319000       1.608200       1.102400    
 H    2.579500      0.8142000      -1.357000    
 H    3.601200     -0.8413000      1.0700000E-02
 H    2.562400     -0.5134000       1.400000    
 H  -0.8534000      -2.919500      0.2523000    
 H  -0.7998000      -2.238500      -1.389100    
 H    1.786300      -2.856300       1.353400    
 H    1.105800      -3.517400     -0.1388000    
 H    4.522600       1.394900      8.0399998E-02
 H    3.428800       1.884200       1.389500    
 H   -1.178700       3.119500     -0.2680000    
 H   -3.859100      -2.984300      0.1215000    
 H    3.241500      -3.252800      -1.333700    
 H    4.029500      -2.685900      0.1441000    
 H   -5.406500      -1.035700      0.4005000    
 H   -5.245700       1.857600      0.4114000    
 H   -3.531300       3.651000      0.1333000    
 H    3.506700      -4.754300       1.328700    
 H    2.747800      -5.403900     -0.1382000    
 H    4.477400      -5.024200     -0.1293000    
 H    4.597000       4.228600       1.510200    
 H    4.849800       5.280200      0.1032000    
 H    5.710400       3.731400      0.2029000    


%chk=000047811-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000047811

0 1
S 3.545657 3.525979 -0.594484
N 1.586990 -1.409930 -0.098583
N -4.482374 -0.992921 0.220679
C -0.040125 0.456259 -0.425632
C 0.194227 -0.956843 0.232934
C 1.022337 1.471097 0.052066
C 2.449396 0.944406 -0.197691
C 2.594824 -0.457299 0.433572
C -0.867449 -2.013937 -0.218231
C -1.468261 0.958478 -0.201480
C -2.261045 -1.459963 -0.055930
C -2.456548 -0.037894 -0.059446
C 1.892414 -2.809013 0.315826
C 3.535996 1.883754 0.357946
C -3.842075 0.250252 0.114470
C -1.916294 2.294440 -0.158410
C -3.520356 -2.027887 0.122258
C 3.254531 -3.331700 -0.195663
C -4.293331 1.590659 0.147841
C -3.305985 2.593124 0.010921
C 3.370564 -4.862776 -0.025868
C 4.954665 4.366691 0.325804
H 0.106375 0.299870 -1.517463
H 0.083145 -0.824490 1.343895
H 0.884196 2.438365 -0.464441
H 0.884362 1.664639 1.136909
H 2.601811 0.827558 -1.289941
H 3.600631 -0.848282 0.205519
H 2.515737 -0.366135 1.551677
H -0.759510 -2.941504 0.371268
H -0.658620 -2.272921 -1.277282
H 1.846534 -2.931011 1.431344
H 1.118664 -3.468440 -0.111088
H 4.540197 1.433568 0.246694
H 3.357366 2.110712 1.425902
H -1.211271 3.126597 -0.256373
H -3.823528 -3.071435 0.189255
H 3.352384 -3.057908 -1.264101
H 4.094127 -2.850253 0.341139
H -5.480103 -1.137814 0.355524
H -5.348535 1.856102 0.274859
H -3.616817 3.644254 0.033824
H 3.244417 -5.158541 1.033279
H 2.597603 -5.389495 -0.616612
H 4.358251 -5.227891 -0.360991
H 4.697022 4.496831 1.389587
H 5.094434 5.353670 -0.142227
H 5.882373 3.779280 0.227745


