%NProcShared=48
%Mem=54Gb
%Chk=mol
#N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test

NEW-compound opt 6-31G**

+1 1
S       1.550   0.904  -1.326  
O      -0.308   1.235   2.655  
O      -3.265   0.578  -0.468  
O      -2.540   2.772  -0.528  
O       4.493   1.950   0.521  
O      -5.518  -0.176  -0.556  
O      -6.362  -1.996   0.356  
O      -4.790  -0.798   1.541  
N      -0.140   1.870   0.388  
N       2.672   0.930   1.531  
N       6.170   0.114   1.724  
H       6.642   0.588   0.825  
C       1.189   2.228  -0.116  
C      -0.259   0.734  -1.739  
C      -0.964   0.962  -0.385  
C       1.714   2.023   1.311  
C       0.260   1.665   1.676  
C      -0.517  -0.676  -2.272  
C      -0.596   1.774  -2.816  
C      -2.329   1.569  -0.469  
C       4.003   0.988   1.110  
C       4.787  -0.278   1.437  
C      -4.648   0.976  -0.544  
C       4.694  -1.278   0.303  
C      -4.878   1.723  -1.850  
C       3.667  -2.204   0.303  
C       5.640  -1.242  -0.706  
C       3.582  -3.125  -0.741  
C       5.555  -2.164  -1.750  
C      -5.485  -0.972   0.549  
C       4.526  -3.105  -1.768  
C      -6.457  -2.939   1.429  
C      -5.447  -4.044   1.205  
H       1.235   3.251  -0.502  
H      -1.028   0.030   0.193  
H       2.046   2.947   1.800  
H      -1.581  -0.816  -2.495  
H      -0.233  -1.446  -1.545  
H       0.039  -0.867  -3.197  
H      -1.644   1.689  -3.127  
H       0.013   1.629  -3.717  
H      -0.439   2.801  -2.469  
H       2.363   0.087   2.008  
H       4.386  -0.728   2.353  
H      -4.909   1.607   0.316  
H       6.184   0.754   2.517  
H       6.701  -0.705   2.020  
H      -4.431   2.719  -1.870  
H      -4.464   1.159  -2.694  
H      -5.951   1.843  -2.038  
H       2.926  -2.228   1.097  
H       6.441  -0.511  -0.732  
H       2.780  -3.858  -0.755  
H       6.287  -2.145  -2.553  
H       4.459  -3.821  -2.581  
H      -7.470  -3.352   1.407  
H      -6.323  -2.461   2.406  
H      -5.533  -4.812   1.979  
H      -5.597  -4.513   0.227  
H      -4.425  -3.651   1.216