%chk=000100442.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000100442

0 1
 S    3.246800       2.813000     -5.1899999E-02
 O    3.501200      0.2708000       1.714200    
 O    3.638700       3.126600       1.308600    
 O    3.634800       3.680400      -1.147300    
 O   -5.128300       1.152700      -1.255000    
 O   -4.565800      -2.752400      0.9412000    
 N    4.171500      -1.057100     -5.5399999E-02
 N    3.702200       1.206200     -0.4165000    
 N   -3.241300       1.022100      6.1900001E-02
 N   -3.958200      -1.514200      0.7711000    
 C    4.313000      -2.288100      0.6902000    
 C    2.985900      -3.051900      0.7492000    
 C    5.430300      -3.160000      0.1071000    
 C    2.607300      -3.671600     -0.5960000    
 C    5.047600      -3.779400      -1.237100    
 C    3.730000      -4.543400      -1.150300    
 C    3.773300      0.1312000      0.5255000    
 C    1.484600       2.684600     -0.1010000    
 C   -2.783300       2.371500     -0.2224000    
 C   -1.296400       2.479700     -0.1801000    
 C   0.8029000       2.904900      -1.297900    
 C   0.7759000       2.361900       1.056200    
 C  -0.5876000       2.802400      -1.337400    
 C  -0.6146000       2.259500       1.016700    
 C   -3.490400       3.365200      0.7110000    
 C   -4.405000      0.5130000     -0.4923000    
 C   -4.749000     -0.8552000     -8.0499999E-02
 C   -5.859700      -1.619500     -0.4779000    
 C   -5.697100      -2.802900      0.1923000    
 C   -6.469300      -4.050100      0.2539000    
 H    4.594200      -2.016300       1.715300    
 H    2.176300      -2.392900       1.085200    
 H    3.070200      -3.853800       1.493900    
 H    5.658400      -3.967400      0.8147000    
 H    6.348800      -2.572700     -1.1900000E-02
 H    1.699000      -4.273600     -0.4791000    
 H    2.370700      -2.878200      -1.315300    
 H    4.969700      -2.998900      -2.002900    
 H    5.842700      -4.459600      -1.563600    
 H    3.452800      -4.914900      -2.143200    
 H    3.860300      -5.421700     -0.5061000    
 H    4.324600      -1.070000      -1.058800    
 H    3.985700       1.011700      -1.385100    
 H   -3.121500       2.614500      -1.238500    
 H    1.334900       3.149700      -2.212800    
 H    1.287000       2.182000       1.997500    
 H   -1.102800       2.975300      -2.278500    
 H   -1.148000       2.002400       1.927800    
 H   -4.576500       3.326100      0.5727000    
 H   -3.161800       4.391200      0.5120000    
 H   -3.291500       3.145500       1.765900    
 H   -2.712500      0.4506000      0.7154000    
 H   -6.661300      -1.353500      -1.151300    
 H   -5.863000      -4.895300     -8.6099997E-02
 H   -6.795300      -4.250700       1.279100    
 H   -7.359800      -3.995200     -0.3801000    


%chk=000100442-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000100442

0 1
S 3.169501 2.721599 -0.367413
O 2.844322 0.054992 1.176436
O 3.767258 3.204307 1.053875
O 3.569235 3.488750 -1.746146
O -5.619979 1.520684 -0.747238
O -4.826126 -2.777241 0.797241
N 4.365331 -1.160961 -0.123293
N 3.723563 1.007397 -0.772954
N -3.490145 1.150796 0.146305
N -4.157586 -1.485218 0.685579
C 4.274095 -2.388881 0.707723
C 3.070415 -3.277226 0.289892
C 5.604455 -3.176098 0.614331
C 3.275829 -3.925897 -1.098690
C 5.810804 -3.840698 -0.770775
C 4.600363 -4.726135 -1.155280
C 3.609850 -0.040678 0.169692
C 1.289907 2.602735 -0.269047
C -3.018137 2.538534 -0.082993
C -1.491690 2.555357 -0.148128
C 0.575582 2.974884 -1.417116
C 0.694321 2.213298 0.940303
C -0.834943 2.940978 -1.342673
C -0.715622 2.199056 0.987575
C -3.580822 3.503907 0.992702
C -4.760465 0.754828 -0.207511
C -5.073137 -0.683232 0.087168
C -6.302982 -1.365986 -0.201273
C -6.121380 -2.662029 0.249662
C -6.962780 -3.895466 0.277105
H 4.113582 -2.041463 1.744414
H 2.147927 -2.668845 0.314098
H 2.952655 -4.072860 1.053734
H 5.578479 -3.969525 1.386830
H 6.452393 -2.510119 0.864540
H 2.419944 -4.586466 -1.334355
H 3.286995 -3.136309 -1.878417
H 5.962354 -3.068189 -1.556064
H 6.739907 -4.441764 -0.757272
H 4.747729 -5.157643 -2.164038
H 4.538737 -5.578612 -0.447397
H 4.964153 -1.180117 -0.949516
H 4.395673 1.021874 -1.550010
H -3.431877 2.850523 -1.060484
H 1.104019 3.290638 -2.322204
H 1.309385 1.919799 1.794395
H -1.427103 3.218583 -2.221716
H -1.207289 1.910701 1.923853
H -4.682985 3.468867 0.977702
H -3.257726 4.539167 0.783548
H -3.229890 3.228826 2.002852
H -2.860473 0.454251 0.558734
H -7.175965 -0.927844 -0.675590
H -6.485767 -4.715162 -0.289512
H -7.114139 -4.250380 1.312256
H -7.948455 -3.690087 -0.169143


