%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 O -1.499 -2.425 -0.884 O -0.307 -1.382 1.625 O 2.035 -0.920 1.930 O -2.228 -1.968 -3.062 O 1.234 -1.819 -0.910 O -4.287 -2.287 -0.110 O -5.403 -0.402 -1.832 O 4.116 1.468 2.167 O 4.571 -1.407 1.104 O -0.951 4.303 -1.273 O 1.010 -0.665 4.591 O 4.944 2.394 -1.397 O -7.345 -0.937 -2.928 O 6.825 1.299 -2.013 O 4.762 -3.224 -0.265 N 0.688 -5.106 0.845 H 0.950 -4.841 1.851 C 0.303 -3.843 0.067 C -1.158 -3.288 0.238 C 1.307 -2.667 0.255 C -1.342 -2.397 1.498 C 1.038 -1.915 1.578 C 2.042 0.348 1.215 C -4.562 -2.686 -1.469 C -2.095 -3.023 -2.075 C 1.137 1.447 1.888 C -3.477 -3.689 -1.904 C -4.567 -1.448 -2.414 C -3.129 -0.907 -2.615 C 3.520 0.808 1.003 C -0.292 1.563 1.260 C -1.577 -3.143 2.817 C -0.758 2.958 0.764 C 1.095 1.430 3.441 C 4.467 -0.204 0.278 C -5.933 -3.381 -1.450 C 1.903 -5.785 0.260 C -0.409 -6.132 0.941 C -3.067 0.215 -3.650 C -0.057 3.447 -0.533 C 5.857 0.419 -0.036 C -0.819 4.011 1.882 C 0.391 0.264 4.082 C -6.539 -0.062 -2.624 C 1.289 4.122 -0.350 C 4.571 0.587 3.230 C 5.954 1.423 -1.160 C -6.750 1.366 -3.055 C 5.314 -2.475 0.532 C -6.881 2.400 -1.914 C 1.439 5.453 -0.193 C 5.123 3.660 -0.684 C 6.615 -2.851 1.165 C -8.008 2.052 -0.931 C -5.562 2.666 -1.174 C 4.364 4.744 -1.476 C 2.726 6.203 -0.130 C 3.954 5.911 -0.611 C 6.586 4.097 -0.444 H 0.371 -4.121 -1.012 H -1.904 -4.104 0.304 H 2.350 -3.025 0.308 H -2.288 -1.825 1.347 H 1.146 -2.642 2.412 H 1.677 0.208 0.177 H -1.398 -3.780 -2.503 H 1.637 2.414 1.665 H -3.431 -4.545 -1.197 H -3.761 -4.112 -2.897 H -4.928 -1.782 -3.420 H -2.770 -0.467 -1.653 H 3.392 1.624 0.267 H -1.055 1.206 1.989 H -0.402 0.874 0.391 H -1.729 -2.403 3.635 H -2.493 -3.772 2.741 H -0.722 -3.793 3.093 H -1.824 2.795 0.469 H 0.570 2.347 3.790 H 2.123 1.498 3.854 H 3.987 -0.484 -0.691 H -6.239 -3.689 -2.477 H -6.708 -2.697 -1.038 H -5.902 -4.287 -0.803 H 0.367 -1.261 -0.791 H 2.173 -6.702 0.836 H 1.725 -6.088 -0.800 H 2.808 -5.140 0.286 H -0.840 -6.352 -0.065 H -0.045 -7.093 1.377 H -1.226 -5.790 1.616 H -3.486 -0.124 -4.624 H -2.008 0.522 -3.805 H -3.634 1.103 -3.294 H -4.921 -1.484 0.054 H 0.124 2.563 -1.188 H 6.292 0.892 0.870 H 6.550 -0.399 -0.327 H 0.199 4.269 2.251 H -1.421 3.629 2.738 H -1.304 4.942 1.509 H -0.680 0.359 4.233 H 2.161 3.494 -0.453 H 4.713 1.195 4.151 H 3.837 -0.215 3.463 H 5.552 0.130 2.974 H -5.914 1.655 -3.730 H -7.681 1.410 -3.667 H -1.186 5.074 -0.626 H -7.166 3.365 -2.399 H 0.548 6.066 -0.077 H 4.646 3.559 0.319 H 6.731 -3.958 1.185 H 7.458 -2.409 0.590 H 6.649 -2.469 2.211 H -8.966 1.903 -1.479 H -8.151 2.880 -0.200 H -7.769 1.120 -0.368 H -5.683 3.531 -0.482 H -5.249 1.784 -0.572 H -4.753 2.916 -1.897 H 3.482 4.321 -2.005 H 5.024 5.132 -2.286 H 2.632 7.163 0.376 H 4.722 6.669 -0.464 H 7.143 4.130 -1.408 H 7.098 3.387 0.244 H 6.624 5.104 0.029