%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
F       1.825  -3.110   1.842  
O      -4.394   0.891  -2.324  
O      -1.915   1.686  -2.327  
H      -0.869   1.939  -2.552  
O      -3.656   2.587   0.059  
O       0.153   2.166  -0.659  
O      -6.526  -0.957   1.484  
O       2.736   1.841  -0.354  
O      -6.683   1.943   2.223  
O       6.184  -1.472   0.650  
N      -6.281  -1.171  -1.517  
H      -6.338  -0.078  -1.754  
N      -4.474   1.974   2.895  
N       4.813   0.435   0.759  
N       8.324   0.142   0.002  
H       8.397  -0.949   0.243  
C      -3.829  -1.022  -0.970  
C      -3.664   0.496  -1.157  
C      -2.806  -1.587   0.035  
C      -1.351  -1.296  -0.360  
C      -5.253  -1.371  -0.498  
C      -1.130   0.156  -0.693  
C      -2.205   0.849  -1.471  
C      -0.432  -1.787   0.778  
C      -4.182   1.307   0.014  
C      -5.672  -0.537   0.701  
C      -5.079   0.829   0.902  
C       0.004   0.818  -0.394  
C       0.951  -1.192   0.735  
C       1.153   0.095   0.199  
C      -7.584  -1.606  -1.018  
C      -5.933  -1.893  -2.739  
C       2.024  -1.900   1.298  
C       2.454   0.623   0.203  
C      -5.509   1.633   2.061  
C       3.520  -0.095   0.753  
C       3.304  -1.353   1.304  
C       9.594   0.787   0.333  
C       8.183   0.300  -1.445  
C      10.512   0.325  -0.789  
C       9.585   0.008  -1.958  
C       7.204   0.713   0.735  
C       6.034  -0.256   0.706  
H      -3.599  -1.526  -1.916  
H      -2.937  -2.674   0.112  
H      -3.001  -1.186   1.038  
H      -1.116  -1.870  -1.268  
H      -5.248  -2.422  -0.171  
H      -0.375  -2.882   0.728  
H      -0.859  -1.532   1.757  
H      -4.374   1.862  -2.384  
H      -7.557  -2.602  -0.561  
H      -8.021  -0.886  -0.318  
H      -8.312  -1.648  -1.838  
H      -5.109  -1.428  -3.286  
H      -5.693  -2.946  -2.549  
H      -6.771  -1.872  -3.447  
H       4.097  -1.926   1.775  
H      -3.514   1.686   2.729  
H      -4.640   2.529   3.728  
H       4.870   1.444   0.651  
H       9.508   1.881   0.316  
H       9.971   0.481   1.314  
H       7.450  -0.391  -1.872  
H       7.898   1.324  -1.719  
H       3.667   1.864  -0.631  
H      11.061  -0.578  -0.496  
H      11.247   1.094  -1.050  
H       9.824   0.612  -2.839  
H       9.687  -1.047  -2.236  
H       7.462   0.827   1.796  
H       6.927   1.704   0.358