%chk=000047419.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000047419

0 1
 S   0.2571000       2.655800      -1.559600    
 O   0.4329000      0.7552000       2.679400    
 O   -2.805500     -0.4731000      0.7505000    
 O   -3.815600      0.5068000      -1.807100    
 O   -2.818300      0.9750000       2.558300    
 O    3.595500      0.7845000       2.177200    
 O   -3.368200      -2.779400      0.8491000    
 O    5.053400      -1.967200     -0.6965000    
 O    6.219300      8.8999998E-03  -1.227300    
 O   -6.083900      0.7630000      -2.104800    
 O   -1.089400      -2.733700       1.226800    
 N  -0.5321000       1.907400      0.8623000    
 N    2.479800       1.680700      0.3170000    
 N    5.482100      0.8242000     -0.3575000    
 N   -4.978500      -1.071200      -2.941900    
 C   0.2342000       2.960600      0.2216000    
 C    1.445100       2.435200       1.023500    
 C   0.4099000       1.534800       1.756000    
 C   -1.797800       1.570200      0.5044000    
 C   -2.337100       1.988900     -0.6653000    
 C   -1.557200       2.775900      -1.716000    
 C   -3.760100       1.725400      -1.095900    
 C   -2.532500      0.6771000       1.412600    
 C    3.443800      0.9363000      0.9755000    
 C    4.392900      0.2394000      3.9099999E-02
 C   -3.526300      -1.489100       1.475800    
 C    4.040700      -1.108400     -0.4080000    
 C   -5.050300      0.1237000      -2.269500    
 C   -5.011800      -1.158200       1.448800    
 C    2.822000      -1.714700     -0.6059000    
 C    3.104000      -3.030600      -1.044100    
 C    4.474900      -3.134700      -1.082700    
 C   -2.099000      -3.274600      0.7967000    
 C   -2.111200      -4.611300      0.1197000    
 C    7.387300      0.7173000      -1.612200    
 H  -9.1700003E-02   3.965200      0.5164000    
 H    1.886700       3.194900       1.679400    
 H   -1.849300       3.830800      -1.672600    
 H   -1.802000       2.401100      -2.715700    
 H    2.504900       1.693800     -0.7000000    
 H   -4.124000       2.548500      -1.723700    
 H   -4.421400       1.673500     -0.2221000    
 H   -3.168500      -1.558700       2.511000    
 H   -5.219600     -0.1872000       1.907200    
 H   -5.589800      -1.928900       1.968800    
 H   -5.378700      -1.119500      0.4178000    
 H    1.847800      -1.271000     -0.4561000    
 H    2.396200      -3.805900      -1.299700    
 H   -4.098400      -1.563800      -3.050700    
 H   -5.803300      -1.498800      -3.349100    
 H    5.157300      -3.928500      -1.348700    
 H   -2.726100      -5.310900      0.6912000    
 H   -1.090900      -5.002500      7.1500003E-02
 H   -2.491700      -4.507100     -0.8996000    
 H    7.967000      8.6300001E-02  -2.291100    
 H    8.000500      0.9454000     -0.7348000    
 H    7.117800       1.640500      -2.134500    


%chk=000047419-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000047419

0 1
S 0.735746 2.130742 -0.866236
O 0.033807 -1.549861 1.708137
O -3.813867 -0.477073 0.302426
O -3.716734 1.577810 -2.176785
O -2.916194 -0.321735 2.457771
O 4.208499 0.839781 2.344301
O -5.202759 -2.230201 -0.370251
O 7.423066 -0.591259 -0.187848
O 5.418945 -1.266273 -1.777409
O -5.992648 1.198613 -1.657581
O -3.354996 -3.619261 0.028623
N -0.580110 0.755016 1.151795
N 2.647796 0.179488 0.747350
N 4.479203 -0.738823 -0.837427
N -5.018950 0.445456 -3.655155
C 0.537943 1.701027 0.966188
C 1.515850 0.596777 1.527125
C 0.257247 -0.348020 1.526348
C -1.873510 0.891970 0.615035
C -2.132087 1.845948 -0.343958
C -1.065837 2.717554 -0.990887
C -3.527833 2.175547 -0.818790
C -2.896667 -0.016670 1.245151
C 3.943940 0.312767 1.221496
C 5.012248 -0.226860 0.272488
C -4.867337 -1.428595 0.797747
C 6.400775 -0.119368 0.682963
C -5.010468 1.073363 -2.430064
C -6.107221 -0.666344 1.227308
C 7.000535 0.386877 1.844273
C 8.421649 0.229453 1.699845
C 8.637569 -0.362914 0.462691
C -4.324509 -3.305726 -0.684403
C -4.766760 -3.951379 -1.975424
C 4.665294 -1.806623 -2.929152
H 0.443046 2.631649 1.545571
H 1.873764 0.845448 2.541532
H -1.110506 3.749092 -0.592958
H -1.269261 2.770542 -2.075970
H 2.539570 -0.267533 -0.170607
H -3.647483 3.269789 -0.937339
H -4.320542 1.797987 -0.157626
H -4.402596 -2.048731 1.584894
H -5.873146 -0.041733 2.105989
H -6.900858 -1.379527 1.508794
H -6.463702 -0.030162 0.400324
H 6.451001 0.812003 2.679033
H 9.185521 0.516685 2.419173
H -4.167258 0.377212 -4.206569
H -5.892866 0.052263 -3.992331
H 9.524298 -0.674566 -0.082689
H -5.842726 -4.190589 -1.936897
H -4.179883 -4.862860 -2.157328
H -4.616496 -3.242157 -2.809028
H 5.442859 -2.187973 -3.608731
H 4.080309 -1.007280 -3.416227
H 3.998230 -2.623463 -2.603804


