%chk=000052998.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000052998

0 1
 S    2.317600      0.5363000       1.679900    
 O    2.203100     -0.3048000       2.862000    
 O    3.213400       1.682800       1.692600    
 O    1.738500       1.925000      -1.563700    
 O  -0.2905000      -1.011700       1.103900    
 O    3.909500       2.319100      -1.018200    
 N   0.7537000       1.061500       1.217700    
 N   -1.469100      0.9219000      0.5340000    
 N   -3.649700       1.346300     -0.1990000    
 N   -2.911200     -0.8999000      0.2667000    
 C    2.768800     -0.4661000      0.3171000    
 C    3.047100      8.9100003E-02 -0.9320000    
 C    2.847500      -1.846700      0.4997000    
 C    3.404300     -0.7364000      -1.998200    
 C    3.204900      -2.672200     -0.5664000    
 C    3.483200      -2.117000      -1.815300    
 C  -0.3648000      0.2020000      0.9560000    
 C   -2.747100      0.4292000      0.1816000    
 C    2.975200       1.526100      -1.161500    
 C   -4.856600      0.8415000     -0.5289000    
 C   -4.140900      -1.335600     -7.7600002E-02
 C   -5.162700     -0.5033000     -0.4868000    
 C   -5.896700       1.819800     -0.9611000    
 C   -4.377300      -2.806800     -2.6000000E-03
 H    2.634400      -2.310400       1.458400    
 H   0.6474000       2.060500       1.000500    
 H    3.623500     -0.3163000      -2.976500    
 H    3.265500      -3.747300     -0.4247000    
 H    3.761000      -2.759800      -2.645400    
 H   -1.369700       1.930700      0.4612000    
 H   -6.141000     -0.8811000     -0.7581000    
 H   -5.507000       2.842900     -0.9417000    
 H   -6.222700       1.602300      -1.983300    
 H   -6.762300       1.775800     -0.2924000    
 H   -4.645500      -3.200200     -0.9882000    
 H   -3.478900      -3.332500      0.3376000    
 H   -5.184600      -3.027400      0.7029000    
 H    1.698200       2.893600      -1.713900    


%chk=000052998-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000052998

0 1
S 2.210068 0.970195 1.441235
O 2.083015 0.314402 2.910734
O 3.068879 2.325609 1.226863
O 2.236790 1.946163 -1.503575
O -0.322845 -0.779125 1.117702
O 4.241116 1.492409 -2.574402
N 0.518684 1.407734 0.868022
N -1.752342 1.073169 0.646122
N -4.043938 1.308310 0.400518
N -2.949177 -0.758999 -0.311730
C 2.809947 -0.416393 0.255519
C 3.341398 -0.158608 -1.028990
C 2.786445 -1.690921 0.837626
C 3.910757 -1.261627 -1.722497
C 3.330759 -2.774566 0.111882
C 3.902919 -2.554520 -1.161195
C -0.513290 0.435836 0.882818
C -2.960507 0.486533 0.229501
C 3.362976 1.149214 -1.753814
C -5.254211 0.807395 0.004073
C -4.167060 -1.260837 -0.692289
C -5.352943 -0.498274 -0.541807
C -6.450630 1.708975 0.186054
C -4.159198 -2.650086 -1.280269
H 2.359108 -1.819362 1.836558
H 0.546335 2.167454 0.178015
H 4.350636 -1.075306 -2.707393
H 3.312323 -3.778533 0.547041
H 4.341026 -3.388928 -1.718024
H -1.850342 2.051888 0.930310
H -6.320185 -0.903564 -0.848294
H -6.304904 2.653541 -0.368050
H -7.379695 1.229444 -0.162305
H -6.565075 1.978772 1.251216
H -5.173203 -2.988228 -1.549002
H -3.519209 -2.677598 -2.180412
H -3.719494 -3.360750 -0.558157
H 2.363570 2.820084 -1.963303


