%chk=000040680.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000040680

0 1
 S    5.696200     -0.6888000     -0.2968000    
 O    7.056600      -1.116400     -2.8700000E-02
 O    5.325100     -0.1901000      -1.606300    
 O   -2.214400       5.271300      -1.039400    
 N  -0.7885000      -1.558200      -1.284300    
 N    4.623200      -1.935300      0.2139000    
 N   -4.270600     -0.7516000      0.9050000    
 N   -3.784900       3.950000      0.1208000    
 C    5.306100      0.5705000      0.8974000    
 C    6.136900       1.824200      0.6721000    
 C   -1.969600      -1.284800     -0.5422000    
 C   -2.402900      3.6300000E-02 -0.3909000    
 C   -2.688000      -2.339100      3.0800000E-02
 C    5.815000       2.897000       1.710500    
 C   -3.575100      0.2602000      0.3510000    
 C   -3.849000      -2.022300      0.7561000    
 C   0.5584000      -1.654100     -0.9112000    
 C    3.250200      -1.841300     -0.1663000    
 C   -1.700500       1.115100     -0.9559000    
 C   -4.011500       1.573300      0.5052000    
 C   -2.275700      -3.676100     -0.1052000    
 C   -3.315900       2.647700     -5.4800000E-02
 C   0.9381000      -1.460500      0.4221000    
 C    1.538200      -1.942400      -1.868100    
 C    2.279400      -1.553700      0.7932000    
 C    2.879600      -2.035700      -1.496800    
 C    6.614900       4.166800       1.466400    
 C   -2.158000       2.418500     -0.7869000    
 C   -4.568600      -3.067500       1.329100    
 C   -3.013000      -4.702700      0.4773000    
 C   -4.161800      -4.397300       1.195800    
 C   -3.228500       5.142200     -0.3614000    
 C   -4.041600       6.344500      4.8599999E-02
 H    5.495900      0.1520000       1.891000    
 H    4.241800      0.8045000      0.8004000    
 H    7.204900       1.578500      0.7174000    
 H    5.948800       2.217700     -0.3344000    
 H    6.034700       2.519700       2.716100    
 H    4.745600       3.136300       1.680100    
 H  -0.9732000      -1.717100      -2.270400    
 H    4.767200      -2.267300       1.177200    
 H  -0.7941000      0.9696000      -1.538000    
 H   -4.918800       1.763600       1.077600    
 H   -1.385000      -3.950600     -0.6643000    
 H   0.2038000      -1.234300       1.190800    
 H    1.264400      -2.098600      -2.908700    
 H    2.557000      -1.398800       1.832700    
 H    3.622600      -2.272800      -2.253800    
 H    6.391300       4.588200      0.4812000    
 H    6.369900       4.920200       2.221600    
 H    7.690300       3.969300       1.519900    
 H   -1.564400       3.192800      -1.251800    
 H   -5.472500      -2.854000       1.896900    
 H   -2.693300      -5.734600      0.3699000    
 H   -4.744600      -5.190900       1.654200    
 H   -4.638400       4.034200      0.6690000    
 H   -4.106300       6.394600       1.139100    
 H   -3.565500       7.257300     -0.3203000    
 H   -5.047400       6.271900     -0.3746000    


%chk=000040680-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000040680

0 1
S 5.774854 -0.250240 0.876389
O 7.123097 -0.149607 1.780893
O 5.848384 -0.347879 -0.745681
O 0.116894 4.712564 0.437644
N -0.314112 -2.328848 -0.972453
N 4.804029 -1.953611 1.471836
N -4.068336 -0.487998 0.073386
N -2.062898 3.851753 0.647837
C 4.582095 1.253214 1.344761
C 4.605949 2.334759 0.269677
C -1.528682 -1.710297 -0.594048
C -1.604937 -0.310502 -0.301006
C -2.731847 -2.490758 -0.576729
C 3.487325 3.379164 0.534509
C -2.906761 0.242886 0.062294
C -3.986546 -1.814936 -0.260943
C 0.941248 -2.221553 -0.329362
C 3.503943 -2.038842 0.916268
C -0.496609 0.597922 -0.410650
C -3.003707 1.635326 0.387853
C -2.755586 -3.905896 -0.831179
C -1.890614 2.478430 0.315481
C 1.047404 -1.863240 1.045465
C 2.127039 -2.511751 -1.063675
C 2.309884 -1.752118 1.647412
C 3.386657 -2.428954 -0.451588
C 3.443658 4.477311 -0.549107
C -0.619293 1.949559 -0.116242
C -5.207236 -2.577274 -0.278368
C -3.956723 -4.612885 -0.832482
C -5.196677 -3.938625 -0.567092
C -1.112295 4.876307 0.697114
C -1.671038 6.241324 1.091511
H 4.982063 1.557886 2.325517
H 3.592291 0.773111 1.439275
H 5.591883 2.835232 0.245693
H 4.453207 1.873240 -0.724310
H 3.633766 3.847081 1.528404
H 2.504580 2.868737 0.573971
H -0.367331 -2.996826 -1.744424
H 4.804903 -1.832124 2.505069
H 0.472764 0.223944 -0.749141
H -3.995490 2.003646 0.674429
H -1.815021 -4.445197 -0.991592
H 0.141333 -1.669950 1.627413
H 2.054944 -2.786421 -2.122843
H 2.378800 -1.465355 2.705165
H 4.300284 -2.647936 -1.010613
H 3.313195 4.035340 -1.554837
H 2.594072 5.156844 -0.364160
H 4.377705 5.069487 -0.559666
H 0.226898 2.631051 -0.212593
H -6.132038 -2.038583 -0.050720
H -3.957290 -5.691899 -1.020703
H -6.132913 -4.507300 -0.576681
H -3.019427 4.118185 0.892589
H -2.750154 6.237832 1.323133
H -1.119213 6.612310 1.972027
H -1.487875 6.954059 0.268777


