%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       4.405   1.552   0.181  
S       4.088  -2.571   1.141  
O       4.760   2.598   1.134  
O       4.839   1.687  -1.204  
O      -1.956   0.024  -1.833  
O      -4.109  -2.465   1.661  
O      -2.600  -2.252  -0.026  
N      -1.493   0.945   0.276  
N       4.954   0.045   0.812  
N       4.240  -1.276  -1.091  
C       2.669   1.373   0.209  
C      -0.085   1.090   0.253  
C       2.004   0.845  -0.898  
C       1.946   1.759   1.337  
C       0.617   0.702  -0.876  
C       0.558   1.617   1.360  
C      -3.757   0.439  -0.419  
C      -2.332   0.439  -0.726  
C      -4.364  -0.652   0.201  
C      -4.515   1.560  -0.758  
C       4.454  -1.162   0.212  
C      -5.730  -0.623   0.483  
C      -5.880   1.589  -0.476  
C      -6.488   0.498   0.145  
C      -3.600  -1.838   0.566  
C       3.613  -3.384  -0.292  
C       3.762  -2.540  -1.373  
H       2.540   0.559  -1.798  
H       2.443   2.166   2.214  
H       0.176   0.290  -1.771  
H       0.005   1.918   2.245  
H      -1.943   1.254   1.135  
H       5.132  -0.010   1.823  
H      -4.053   2.417  -1.241  
H      -6.236  -1.462   0.953  
H      -6.471   2.462  -0.740  
H      -7.552   0.520   0.361  
H       3.259  -4.404  -0.277  
H       3.533  -2.800  -2.398