%chk=000043163.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000043163

0 1
 S    3.529200       3.060300      0.2427000    
 O    2.813600     -0.6826000      0.1874000    
 O    2.770600       3.931500       1.392800    
 O    3.352300       3.715700      -1.037300    
 O    4.837900       2.675500      0.7317000    
 O    3.775700      0.6018000      -1.467800    
 N    3.478400      -4.293800     -0.1568000    
 C   -1.385600       1.409900     -0.2744000    
 C  -9.6000005E-03   1.025900      0.2747000    
 C   -2.475100      0.4736000      0.2512000    
 C    1.083800       1.946400     -0.2763000    
 C   -3.846100      0.8362000     -0.3243000    
 C   -4.938900     -8.1000000E-02  0.2292000    
 C    2.467400       1.641000      0.3032000    
 C   -6.329900      0.2176000     -0.3375000    
 C   -7.434000     -0.6502000      0.2704000    
 C    3.101000      0.4903000     -0.4528000    
 C   -8.796800     -0.3191000     -0.3395000    
 C   -9.904500      -1.151200      0.2868000    
 C    3.365100      -1.861500     -0.4077000    
 C    2.952900      -3.066600      0.4226000    
 C    2.701800      -5.452400      0.2911000    
 C    4.890900      -4.467500      0.1905000    
 H   -1.366200       1.370500      -1.370400    
 H   -1.620800       2.443100      8.2999999E-03
 H  -2.3900000E-02   1.084700       1.369700    
 H   0.2101000     -1.4000000E-02  7.6000001E-03
 H   -2.229900     -0.5623000     -1.2900000E-02
 H   -2.508200      0.5291000       1.346000    
 H    1.104600       1.873000      -1.371400    
 H   0.7976000       2.979600     -4.3400001E-02
 H   -4.086300       1.878100     -8.0799997E-02
 H   -3.819600      0.7568000      -1.417700    
 H   -4.682800      -1.125300      1.1700000E-02
 H   -4.969100      1.6100001E-02   1.321700    
 H    2.413000       1.373000       1.365900    
 H   -6.567200       1.274500     -0.1627000    
 H   -6.310500      7.3600002E-02  -1.424900    
 H   -7.466100     -0.4927000       1.355200    
 H   -7.202400      -1.709100      0.1037000    
 H   -8.775400     -0.5016000      -1.420100    
 H   -9.022000      0.7439000     -0.1941000    
 H   -9.974300     -0.9652000       1.363300    
 H   -9.726200      -2.220300      0.1334000    
 H   -10.86930     -0.8993000     -0.1646000    
 H    4.454300      -1.751700     -0.4392000    
 H    2.984300      -1.957300      -1.432000    
 H    3.246500      -2.937400       1.472900    
 H    1.854100      -3.083700      0.4313000    
 H    2.888600       3.609200       2.317200    
 H    1.655700      -5.360200     -2.1800000E-02
 H    2.729000      -5.570600       1.380500    
 H    3.083300      -6.372100     -0.1663000    
 H    5.509400      -3.659600     -0.2123000    
 H    5.279300      -5.392600     -0.2514000    
 H    5.048300      -4.517900       1.274200    


%chk=000043163-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000043163

0 1
S 3.386406 1.598552 0.795433
O 2.844740 -1.677510 1.466588
O 3.498986 1.913333 2.632073
O 2.983901 2.982157 0.061868
O 4.714764 0.820016 0.299805
O 1.967842 -1.351706 -0.681883
N 5.483339 -3.996352 0.079275
C -1.950450 1.018501 0.041365
C -0.737757 0.351641 0.730267
C -3.288432 0.324767 0.381350
C 0.592812 1.054300 0.339802
C -4.504100 0.986017 -0.306815
C -5.843027 0.283297 0.011752
C 1.766722 0.394160 1.038858
C -7.058219 0.943353 -0.678295
C -8.396965 0.234904 -0.371640
C 2.191489 -0.955337 0.484912
C -9.611167 0.893995 -1.065389
C -10.943920 0.177296 -0.758096
C 3.473079 -2.973873 1.050981
C 4.912747 -2.718931 0.558754
C 6.920312 -4.163185 0.371931
C 5.157108 -4.287855 -1.332271
H -1.798508 1.004152 -1.057285
H -2.002161 2.086443 0.337799
H -0.873425 0.385225 1.830425
H -0.695354 -0.715805 0.437760
H -3.234529 -0.742469 0.081277
H -3.440607 0.332774 1.480950
H 0.729573 0.995293 -0.754914
H 0.540415 2.123040 0.616910
H -4.566415 2.050703 0.001175
H -4.345135 0.989145 -1.405446
H -5.780490 -0.781104 -0.297580
H -6.003532 0.278501 1.110339
H 1.733967 0.395037 2.139703
H -7.125803 2.006058 -0.364004
H -6.893547 0.954586 -1.776268
H -8.565058 0.224259 0.725866
H -8.330484 -0.828075 -0.685414
H -9.440653 0.906576 -2.161425
H -9.678851 1.955267 -0.749806
H -11.153313 0.178985 0.328440
H -10.911755 -0.877549 -1.090702
H -11.795075 0.666309 -1.266858
H 2.850828 -3.434461 0.264962
H 3.465962 -3.589970 1.961348
H 4.909027 -1.921838 -0.219058
H 5.516031 -2.339661 1.401690
H 4.261419 2.540932 2.791754
H 7.102444 -4.021699 1.451707
H 7.575987 -3.450750 -0.188135
H 7.232820 -5.189902 0.107521
H 4.071869 -4.184998 -1.505241
H 5.441505 -5.327819 -1.573504
H 5.680638 -3.606625 -2.048112


