%chk=000042690.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000042690

0 1
 S   -3.753500       1.774300      -1.985300    
 O   -1.849100      -4.989900      0.6894000    
 O   -2.617500      -2.677200     -0.2364000    
 O    5.604800      -1.665500      0.2723000    
 O    3.670400       3.309200       1.566200    
 O    3.521000      -2.253500     -0.4884000    
 O    5.011100       2.751100     -0.2121000    
 N  -0.4329000      -1.797000     -0.2940000    
 N    1.784700     -5.7000000E-02 -0.6507000    
 N    4.060900     -4.0100001E-02  4.4399999E-02
 N    2.836600       1.973700     -2.0300001E-02
 C  -0.6137000     -0.4998000     -0.7828000    
 C   0.4713000      0.3585000     -0.9608000    
 C   -1.902900     -6.8099998E-02  -1.094800    
 C   -2.107000       1.221800      -1.584900    
 C   0.2673000       1.648400      -1.450700    
 C   -1.021900       2.079900      -1.762800    
 C   -1.406800      -2.774600     -6.0600001E-02
 C    2.875000      0.6823000     -0.2180000    
 C   -4.569100       1.616300     -0.4033000    
 C  -0.8094000      -4.058100      0.4739000    
 C   -5.673300      0.7747000     -0.2686000    
 C   -4.101600       2.334900      0.6970000    
 C   -6.310200      0.6521000      0.9663000    
 C   -4.738600       2.212300       1.931800    
 C   -5.842900       1.370700       2.066600    
 C    4.314500      -1.405200     -9.6299998E-02
 C   -1.356300      -6.227000       1.194800    
 C    3.945100       2.671600      0.3889000    
 C    6.016800      -3.033800      0.1792000    
 C    4.726800       4.115100       2.100000    
 H   -2.779500     -0.6901000     -0.9887000    
 H    1.084400       2.334200      -1.647400    
 H   -1.161000       3.085500      -2.152300    
 H   0.5210000      -2.059200     -6.4400002E-02
 H    1.913700      -1.060800     -0.7098000    
 H  -9.6600004E-02  -4.448600     -0.2610000    
 H  -0.2929000      -3.842200       1.415900    
 H   -6.051100      0.2060000      -1.114700    
 H   -3.246800       3.001600      0.6147000    
 H    4.854900      0.4962000      0.3816000    
 H   -7.169800     -3.3000000E-03   1.071300    
 H   -4.375700       2.772800       2.788300    
 H   -6.338800       1.275300       3.028000    
 H   -2.204500      -6.901300       1.339500    
 H  -0.8602000      -6.075300       2.158200    
 H  -0.6637000      -6.682400      0.4805000    
 H    7.059400      -3.097200      0.5020000    
 H    5.947900      -3.380100     -0.8563000    
 H    5.406500      -3.658500      0.8383000    
 H    5.603300       3.496200       2.314400    
 H    4.980600       4.917800       1.401200    
 H    4.375000       4.561000       3.034100    


%chk=000042690-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000042690

0 1
S -3.584464 3.030212 0.911314
O -0.040937 -3.715324 1.842785
O -2.436224 -2.089325 -0.355440
O 4.918611 -2.537888 -0.630661
O 4.648087 3.567176 -0.296257
O 2.630900 -2.500025 -0.112975
O 5.590346 1.458213 -0.596694
N -0.580933 -1.368588 0.921050
N 1.669075 0.037708 0.153067
N 3.917217 -0.529289 -0.333178
N 3.260626 1.775697 -0.097588
C -0.685160 0.045088 0.737432
C 0.485194 0.790999 0.387641
C -1.924428 0.696032 0.897262
C -2.019586 2.089061 0.698350
C 0.389838 2.199024 0.250157
C -0.856959 2.837374 0.391981
C -1.444581 -2.318064 0.393576
C 2.943062 0.475379 -0.088644
C -4.912239 1.798384 0.555893
C -1.040262 -3.753130 0.771426
C -4.826452 0.869915 -0.508169
C -6.079635 1.870869 1.352882
C -5.910257 -0.000688 -0.758972
C -7.169850 1.014322 1.075672
C -7.086654 0.073016 0.023679
C 3.725003 -1.896409 -0.338892
C 0.902766 -4.836423 1.815981
C 4.558129 2.184507 -0.345080
C 4.857638 -4.016556 -0.680229
C 5.997037 4.121338 -0.550737
H -2.800509 0.101321 1.164932
H 1.293536 2.763476 0.015067
H -0.923171 3.920824 0.248098
H 0.126452 -1.777789 1.552565
H 1.558058 -0.993836 0.105704
H -1.943858 -4.306022 1.092426
H -0.632217 -4.236708 -0.141035
H -3.925311 0.809686 -1.125559
H -6.131086 2.582449 2.183876
H 4.867201 -0.117501 -0.519389
H -5.828927 -0.733396 -1.568726
H -8.073946 1.075733 1.691682
H -7.926439 -0.600276 -0.180282
H 1.572893 -4.687505 2.676884
H 1.494428 -4.826325 0.878978
H 0.375986 -5.805517 1.924386
H 5.880394 -4.323756 -0.936677
H 4.140138 -4.344015 -1.450909
H 4.557996 -4.419936 0.301704
H 6.715286 3.747424 0.198319
H 6.346883 3.837401 -1.557608
H 5.867001 5.209361 -0.467667


