%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       1.182  -1.256  -0.263  
O       1.191  -2.579   0.348  
O       1.609  -1.102  -1.647  
O       2.425   1.545  -0.822  
N       2.096  -0.189   0.716  
N      -4.280   1.047   0.207  
N       3.372   1.698   1.259  
C      -0.422  -0.580  -0.125  
C      -0.850   0.391  -1.031  
C      -1.275  -1.010   0.891  
C      -2.984   0.501   0.095  
C      -2.131   0.931  -0.921  
C      -2.556  -0.469   1.001  
C       2.622   1.071   0.292  
H      -0.203   0.744  -1.829  
H      -0.959  -1.759   1.611  
H      -2.453   1.687  -1.632  
H      -3.211  -0.812   1.799  
H      -4.591   1.751  -0.449  
H      -4.898   0.736   0.944  
H       3.804   2.600   1.087  
H       3.519   1.282   2.172