%chk=000043947.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000043947

0 1
 S    3.853400      -2.100100      7.7200003E-02
 O  -0.9508000       1.747300     -0.8133000    
 O    1.136900       3.135700      4.5000002E-02
 O    5.111700      -1.954600      0.7956000    
 O    2.898700      -3.119400      0.4897000    
 N   -5.157300     -0.6391000     -3.3900000E-02
 N   -1.134000     -0.3067000      0.2480000    
 N    4.188400      -2.303500      -1.585800    
 C   -2.566400     -0.4231000      0.1464000    
 C   -3.277600      0.7405000      0.8640000    
 C   -3.028100     -0.4150000      -1.322800    
 C   -3.066000      -1.734000      0.7841000    
 C   -4.799800      0.5732000      0.7336000    
 C   -4.558700     -0.5431000      -1.382500    
 C   -4.594900      -1.820800      0.6540000    
 C  -0.4361000      0.7859000     -0.2483000    
 C    1.040300      0.7431000     -8.8399999E-02
 C    1.657800     -0.4921000     -8.3200000E-02
 C    1.750100       1.918500      5.0200000E-02
 C    3.043300     -0.5534000      6.6699997E-02
 C    3.135400       1.857300      0.2000000    
 C    3.782000      0.6214000      0.2081000    
 C    1.971600       4.281900      0.1958000    
 H   -2.998600       1.715600      0.4512000    
 H   -2.995800      0.7602000       1.924700    
 H   -2.564500      -1.246100      -1.870100    
 H   -2.735500      0.5016000      -1.845400    
 H   -2.779000      -1.778800       1.842500    
 H   -2.600400      -2.599100      0.2949000    
 H   -5.258100      0.5297000       1.729500    
 H   -5.234100       1.457100      0.2497000    
 H   -4.986400      0.3157000      -1.915200    
 H   -4.837500      -1.423600      -1.975000    
 H   -4.872700      -2.732500      0.1104000    
 H   -5.049600      -1.922200       1.647400    
 H  -0.6469000      -1.027300      0.7706000    
 H    1.102800      -1.412300     -0.2350000    
 H    3.775000       2.725800      0.3134000    
 H    4.862500      0.5964000      0.3194000    
 H    2.474700       4.290700       1.168800    
 H    1.318800       5.160800      0.1691000    
 H    2.673400       4.383700     -0.6391000    
 H    5.166700      -2.222500      -1.888500    
 H    3.653100      -3.016500      -2.096300    


%chk=000043947-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000043947

0 1
S 4.005282 -2.226555 -0.392470
O -0.882935 1.535137 -1.371060
O 1.068615 2.984610 0.433771
O 5.314435 -2.256365 0.575574
O 2.855533 -3.383811 -0.366707
N -5.240009 -0.658364 0.017046
N -1.189136 -0.102356 0.280541
N 4.705763 -2.117658 -2.093073
C -2.659118 -0.280426 0.159627
C -3.414291 1.046589 0.467977
C -3.050499 -0.777271 -1.264102
C -3.099562 -1.354088 1.192781
C -4.957480 0.776524 0.322365
C -4.606858 -1.015361 -1.288336
C -4.664949 -1.513814 1.093839
C -0.421970 0.765388 -0.474612
C 1.064935 0.679532 -0.175252
C 1.743353 -0.542642 -0.361139
C 1.813044 1.833669 0.214592
C 3.134664 -0.585033 -0.172514
C 3.219337 1.755217 0.399924
C 3.892302 0.532374 0.202625
C 1.778215 4.220133 0.789282
H -3.068236 1.827360 -0.229733
H -3.157696 1.373120 1.493669
H -2.499895 -1.711890 -1.482178
H -2.741429 -0.022248 -2.006296
H -2.799712 -1.038341 2.211635
H -2.589568 -2.312131 0.971817
H -5.494765 1.040356 1.251265
H -5.387071 1.383791 -0.494122
H -5.084715 -0.404982 -2.075045
H -4.841274 -2.074328 -1.499595
H -4.936378 -2.563072 0.881204
H -5.147079 -1.230216 2.046304
H -0.714534 -0.631590 1.016993
H 1.200507 -1.449812 -0.648067
H 3.792274 2.634253 0.705752
H 4.972059 0.446609 0.358543
H 2.304913 4.115362 1.757244
H 0.989595 4.980732 0.873325
H 2.494153 4.508716 -0.002989
H 5.670257 -2.488179 -2.049665
H 4.097724 -2.642641 -2.743540


