%chk=000048939.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000048939

0 1
 S    3.066500      -1.864500       1.200200    
 O  -0.9077000      0.6209000     -0.9808000    
 O  -0.6373000       2.903100     -0.8473000    
 N   -3.902100     -0.7076000      0.1780000    
 C   -2.957900      -1.392300     -0.6966000    
 C   -2.729400     -0.5808000      -1.967700    
 C   -5.273500     -0.8870000     -0.3021000    
 C   -3.778100      -1.194900       1.553000    
 C   -2.145500      0.7908000      -1.657500    
 C   -6.262200     -0.1235000      0.5627000    
 C   -2.361300      -1.018300       2.072400    
 C  -0.2544000       1.763700     -0.6313000    
 C    1.019500       1.451000      6.4199999E-02
 C    1.392200      0.1236000      0.2762000    
 C    2.589300     -0.1688000      0.9297000    
 C    4.644300      -1.950900      0.3070000    
 C    4.441800      -1.622600      -1.168000    
 C    1.843800       2.485900      0.5060000    
 C    3.413500      0.8661000       1.371500    
 C    3.040900       2.193500       1.159800    
 C    5.757700      -1.687300      -1.929300    
 H   -1.970400      -1.544200     -0.2556000    
 H   -3.315600      -2.397400     -0.9573000    
 H   -2.016200      -1.134800      -2.591700    
 H   -3.642200     -0.4745000      -2.561900    
 H   -5.377000     -0.4946000      -1.318900    
 H   -5.559700      -1.946100     -0.3343000    
 H   -4.414100     -0.6100000       2.225200    
 H   -4.075400      -2.247100       1.644500    
 H   -1.968300       1.322700      -2.599800    
 H   -2.831100       1.389600      -1.047300    
 H   -6.435100     -0.6067000       1.529200    
 H   -5.939600      0.9096000      0.7324000    
 H   -7.233800     -8.2099997E-02  5.7399999E-02
 H   -1.680100      -1.803100       1.730000    
 H   -1.945900     -3.8600001E-02   1.812500    
 H   -2.367100      -1.082600       3.166900    
 H   0.7671000     -0.7007000     -5.8200002E-02
 H    5.368600      -1.270500      0.7660000    
 H    5.037200      -2.967200      0.4166000    
 H    4.031900     -0.6165000      -1.305700    
 H    3.737000      -2.329300      -1.623000    
 H    1.571500       3.526400      0.3512000    
 H    4.347000      0.6629000       1.890000    
 H    3.681900       2.999300       1.505300    
 H    6.477900     -0.9661000      -1.529600    
 H    6.199500      -2.686800      -1.864900    
 H    5.596100      -1.455300      -2.986700    


%chk=000048939-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000048939

0 1
S 3.326989 -2.120625 0.792497
O -0.949673 0.550506 -0.893665
O -0.706464 2.831374 -0.481597
N -4.236715 -0.833505 0.249890
C -3.202861 -1.426905 -0.638184
C -2.894726 -0.533117 -1.862604
C -5.619848 -1.105801 -0.227008
C -4.036379 -1.173145 1.685745
C -2.306704 0.819021 -1.466850
C -6.643931 -0.058926 0.252326
C -2.888747 -0.375595 2.334359
C -0.251959 1.660832 -0.422186
C 1.079146 1.290470 0.149377
C 1.542990 -0.050241 0.161304
C 2.804617 -0.353713 0.718837
C 5.071478 -2.023104 0.035831
C 5.065592 -1.689656 -1.464363
C 1.888262 2.328541 0.676998
C 3.605193 0.681630 1.261750
C 3.149546 2.019408 1.227278
C 6.498701 -1.627443 -2.041951
H -2.270100 -1.550127 -0.060781
H -3.498907 -2.445508 -0.990498
H -2.196656 -1.061621 -2.540463
H -3.822992 -0.343096 -2.436913
H -5.602074 -1.096900 -1.333186
H -5.958359 -2.131065 0.071642
H -4.973880 -0.938687 2.221803
H -3.860859 -2.270565 1.822583
H -2.187023 1.503200 -2.325939
H -2.924296 1.305091 -0.691607
H -6.723025 -0.033035 1.354087
H -6.347303 0.948158 -0.089147
H -7.648676 -0.288993 -0.149107
H -1.920178 -0.566251 1.837750
H -3.093951 0.707357 2.268255
H -2.779810 -0.651561 3.399903
H 0.922576 -0.839113 -0.271440
H 5.657287 -1.287775 0.614623
H 5.493824 -3.025608 0.229632
H 4.555660 -0.720015 -1.621211
H 4.471084 -2.451664 -2.002771
H 1.510849 3.355611 0.647886
H 4.570733 0.445198 1.722191
H 3.775184 2.815178 1.645468
H 7.100607 -0.847551 -1.538667
H 7.024213 -2.593035 -1.918375
H 6.475763 -1.391231 -3.121102


