%chk=000044439.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000044439

0 1
 S    5.204400      -1.164100       1.752000    
 O    2.798800       2.697800      -1.337000    
 O    4.954900      -3.112200     -0.5876000    
 O   -6.245300      -2.608300      0.3374000    
 O    5.393000      0.2164000       2.312700    
 N   0.1219000       2.994100     -0.3215000    
 C  -0.8341000       3.177100      0.7707000    
 C   -1.768300       1.959000      0.8937000    
 C   0.9023000       1.782900     -0.1244000    
 C   -2.691500       1.725400     -0.3116000    
 C    1.904900       1.587700      -1.268400    
 C   -1.646400       4.450300      0.5315000    
 C   -3.641100      0.5670000     -0.1377000    
 C    2.725400      0.3310000      -1.077700    
 C    3.475500      0.1812000      7.5999998E-02
 C    2.708600     -0.6425000      -2.061900    
 C   -4.889200      0.7888000      0.4241000    
 C   -3.250900     -0.7001000     -0.5433000    
 C    4.231800     -0.9776000      0.2511000    
 C    3.464900      -1.801300      -1.886900    
 C    4.226500      -1.968800     -0.7303000    
 C   -5.768200     -0.2823000      0.5844000    
 C   -4.130000      -1.771200     -0.3832000    
 C   -5.388600      -1.562400      0.1807000    
 C    3.932700      -1.978200       2.753400    
 C   -5.791700      -3.889700     -9.6199997E-02
 H  -0.2923000       3.296100       1.718000    
 H   -2.412300       2.138700       1.767900    
 H   -1.234300       1.041200       1.162100    
 H   0.7387000       3.804200     -0.3666000    
 H    1.420700       1.855100      0.8387000    
 H   0.2806000      0.8832000     -0.1166000    
 H   -2.092500       1.558800      -1.216000    
 H   -3.290100       2.619700     -0.5203000    
 H    1.369300       1.542400      -2.225400    
 H   -1.000100       5.332300      0.6112000    
 H   -2.441000       4.557300       1.277500    
 H   -2.101900       4.478200     -0.4640000    
 H    3.482700      0.9622000      0.8304000    
 H    2.119400     -0.5236000      -2.966400    
 H   -5.193200       1.781500      0.7437000    
 H   -2.271400     -0.8717000     -0.9810000    
 H    2.286600       3.469100      -1.633000    
 H    3.450600      -2.564800      -2.660200    
 H   -6.747000     -0.1136000       1.025000    
 H   -3.770600      -2.738400     -0.7176000    
 H    3.041100      -1.349000       2.813600    
 H    4.332200      -2.134600       3.758300    
 H    3.681500      -2.945500       2.311800    
 H    4.821700      -3.675600      -1.369000    
 H   -6.598400      -4.602600      0.1035000    
 H   -5.609300      -3.908000      -1.176000    
 H   -4.920800      -4.223900      0.4779000    


%chk=000044439-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000044439

0 1
S 5.395049 -1.223789 -1.360062
O 0.225844 0.387199 -0.605434
O 5.265819 -3.310061 0.911162
O -6.339392 -2.018060 -1.948903
O 4.900922 0.169511 -2.146561
N 0.158580 2.650019 0.749064
C -1.090700 2.982238 1.504911
C -2.273892 2.054968 1.106904
C 1.067271 1.628147 1.320345
C -2.814287 2.265440 -0.334809
C 0.688761 0.201285 0.766313
C -1.422718 4.476735 1.306558
C -3.724272 1.129864 -0.784552
C 1.870961 -0.750124 0.810512
C 2.944169 -0.602497 -0.106290
C 1.938837 -1.784988 1.772180
C -5.137591 1.268249 -0.778331
C -3.176987 -0.111209 -1.197146
C 4.043127 -1.462170 -0.031188
C 3.050989 -2.655860 1.840890
C 4.114827 -2.496626 0.924324
C -5.980179 0.208342 -1.166482
C -4.006554 -1.185187 -1.592759
C -5.414483 -1.023865 -1.575684
C 6.768185 -0.611258 -0.152408
C -5.798888 -3.302451 -2.394736
H -0.898013 2.814918 2.591148
H -3.098295 2.204129 1.833164
H -1.956741 1.000962 1.211913
H 0.661217 3.493763 0.453610
H 2.095532 1.858851 0.987817
H 1.057035 1.614691 2.431142
H -1.951851 2.351061 -1.024257
H -3.361140 3.225912 -0.388310
H -0.131696 -0.220983 1.388036
H -0.632621 5.120163 1.737093
H -2.375636 4.731229 1.802808
H -1.523752 4.723563 0.234010
H 2.929733 0.155938 -0.901082
H 1.107189 -1.925450 2.473216
H -5.585858 2.221410 -0.470273
H -2.085821 -0.239438 -1.211632
H -0.035116 1.371034 -0.614270
H 3.083177 -3.453784 2.594083
H -7.069754 0.312148 -1.167268
H -3.547895 -2.125573 -1.914180
H 6.356037 0.268870 0.360976
H 7.623098 -0.340899 -0.789132
H 7.007069 -1.432395 0.538386
H 5.185889 -4.050457 1.561460
H -6.678565 -3.916704 -2.638332
H -5.165497 -3.184018 -3.295841
H -5.210923 -3.794095 -1.594605


