%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 -0.699 3.130 -1.814 O -2.552 -0.614 -0.875 O 1.568 -0.752 0.484 O -3.958 1.778 -1.212 O -3.906 -1.844 0.645 O 1.985 -1.908 2.485 O 2.394 2.609 -1.487 O 3.001 -4.611 1.950 O -1.841 -2.911 -2.038 O 5.485 -2.751 1.444 O 3.710 5.067 -1.294 O 1.261 4.472 -2.991 O -1.351 5.728 0.275 O 3.513 0.691 -1.018 N -3.420 -4.799 0.872 H -3.842 -4.075 1.545 C -1.907 0.662 -0.522 C -0.513 0.640 0.224 C -2.955 1.780 -0.178 C 0.529 -0.322 -0.446 C -2.373 3.233 -0.078 C 1.252 0.324 -1.675 C -1.685 3.952 -1.294 C -2.581 -1.731 0.057 C 1.330 -1.999 1.195 C 3.253 -3.712 0.816 C -0.517 0.661 1.775 C -2.158 -3.067 -0.634 C 1.839 -3.220 0.395 C -3.257 -4.167 -0.512 C -3.761 1.468 1.100 C 4.090 -2.456 1.207 C 0.018 6.083 -1.611 C 2.361 4.968 -0.781 C -4.561 -3.526 -1.064 C 1.407 5.451 -1.942 C 3.427 -1.676 2.383 C -1.044 5.286 -0.834 C -4.928 -2.213 -0.325 C 2.127 3.480 -0.336 C 2.427 1.200 -1.274 C 1.707 -0.737 -2.694 C -2.694 4.220 -2.423 C 3.886 -4.453 -0.387 C -0.571 6.812 -2.834 C 2.307 5.963 0.400 C 2.867 3.036 0.963 C 4.030 -1.988 3.754 C -6.256 -2.318 0.424 C -4.371 -5.966 0.854 C -2.120 -5.246 1.484 C 4.397 3.090 0.917 C 4.104 -5.453 2.381 H -1.608 0.989 -1.541 H -0.092 1.641 0.038 H -0.023 -1.210 -0.823 H -1.652 3.244 0.767 H -3.211 3.901 0.233 H 0.546 0.968 -2.242 H -1.890 -1.574 0.898 H 0.249 -2.133 1.408 H -0.946 1.608 2.161 H -1.069 -0.176 2.244 H 0.523 0.646 2.172 H -1.209 -3.421 -0.180 H 1.808 -2.958 -0.685 H 1.119 -4.061 0.525 H -2.968 -4.980 -1.224 H -4.333 0.526 0.984 H -3.129 1.385 2.006 H -4.513 2.268 1.289 H 4.073 -1.774 0.322 H 0.255 6.944 -0.942 H -4.397 -3.273 -2.139 H -5.405 -4.249 -1.075 H 1.973 6.292 -2.415 H 3.597 -0.586 2.211 H -5.046 -1.386 -1.068 H 1.049 3.438 -0.091 H -4.225 0.786 -1.325 H 2.141 -0.239 -3.592 H 2.483 -1.405 -2.260 H 0.843 -1.355 -3.030 H -3.537 4.853 -2.062 H -3.097 3.273 -2.837 H -2.213 4.723 -3.283 H 3.950 -3.787 -1.277 H 3.275 -5.346 -0.651 H 4.919 -4.792 -0.150 H -1.603 7.176 -2.623 H 0.055 7.697 -3.092 H -0.589 6.153 -3.730 H 1.349 5.864 0.958 H 2.408 7.010 0.033 H 3.142 5.800 1.114 H 2.518 3.648 1.825 H 2.568 1.992 1.210 H 3.898 -3.064 4.005 H 3.519 -1.379 4.534 H 5.114 -1.738 3.776 H -6.212 -3.121 1.193 H -6.478 -1.351 0.932 H -7.085 -2.540 -0.287 H -1.708 -1.898 -2.211 H 5.948 -1.827 1.507 H 3.929 4.131 -1.679 H 2.212 4.087 -3.127 H -4.420 -6.474 1.847 H -5.414 -5.646 0.633 H -4.064 -6.725 0.095 H -1.521 -5.851 0.762 H -1.510 -4.374 1.816 H -2.278 -5.863 2.401 H 4.793 2.605 -0.001 H 4.762 4.140 0.942 H 4.812 2.560 1.804 H 3.838 -5.903 3.363 H 5.046 -4.880 2.521 H 4.271 -6.283 1.659