%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 1.038 -1.439 0.164 O 4.568 -0.490 -0.002 O -0.958 -0.266 -0.121 O 5.852 0.671 1.618 O 0.539 2.098 -0.610 O 7.043 -0.666 -1.480 O -2.410 -0.844 -3.421 O 8.710 1.388 -0.569 O -3.263 1.721 -3.331 O -3.429 -2.285 3.564 O -3.283 -3.913 -3.257 O -4.715 2.662 0.014 O -3.804 4.208 -1.433 N 3.252 2.085 0.582 H 4.341 1.857 0.716 C 2.621 0.955 -0.110 C 3.207 -0.369 0.403 C 1.101 0.997 0.102 C 2.423 -1.560 -0.163 C 0.439 -0.283 -0.415 C -1.700 -0.992 -1.104 C -2.896 -1.704 -0.394 C 5.437 -0.600 1.120 C 7.629 -0.767 -0.178 C 6.644 -1.476 0.770 C 7.943 0.640 0.369 C -2.013 -0.054 -2.295 C -2.338 -2.669 0.699 C 6.661 1.415 0.704 C 2.915 -2.885 0.411 C -3.328 -3.576 1.485 C -3.792 -2.450 -1.387 C -3.082 1.038 -2.080 C 8.896 -1.610 -0.348 C 2.651 2.271 1.900 C 3.128 3.301 -0.218 C 6.973 2.755 1.366 C -4.228 -2.870 2.537 C -2.507 -4.673 2.191 C -2.702 2.086 -1.036 C -3.047 -3.532 -2.115 C -5.194 -1.880 1.946 C -1.306 -1.549 -3.961 C -3.789 3.125 -0.864 C -5.410 -0.628 2.378 C -5.788 3.532 0.450 C -6.206 0.315 1.629 C -6.898 2.634 1.034 C -6.334 1.604 1.977 C -5.252 4.528 1.477 H 2.855 1.019 -1.182 H 3.095 -0.408 1.494 H 0.785 1.073 1.146 H 2.535 -1.610 -1.254 H 0.589 -0.325 -1.503 H -1.057 -1.810 -1.440 H -3.487 -0.931 0.107 H 4.930 -1.117 1.946 H 7.173 -1.720 1.701 H 6.295 -2.411 0.317 H 8.538 0.537 1.287 H -1.104 0.489 -2.584 H -1.785 -2.066 1.431 H -1.567 -3.306 0.248 H 6.090 1.623 -0.209 H 2.840 -2.892 1.504 H 2.289 -3.709 0.051 H 3.949 -3.093 0.127 H -3.977 -4.099 0.775 H -4.630 -2.928 -0.874 H -4.241 -1.772 -2.117 H -4.051 0.587 -1.844 H 9.559 -1.184 -1.110 H 9.452 -1.696 0.591 H 8.648 -2.621 -0.692 H 0.757 1.990 -1.552 H 3.305 2.941 2.474 H 2.598 1.358 2.500 H 1.672 2.766 1.889 H 3.781 4.072 0.209 H 2.124 3.732 -0.248 H 3.480 3.148 -1.244 H 6.046 3.273 1.635 H 7.553 3.408 0.707 H 7.531 2.611 2.298 H -4.837 -3.641 3.028 H 6.811 -1.562 -1.778 H -1.776 -4.246 2.887 H -3.160 -5.350 2.752 H -1.960 -5.278 1.459 H -2.498 1.647 -0.055 H -1.805 2.632 -1.345 H 9.588 0.977 -0.631 H -2.313 -4.105 -1.528 H -2.413 2.126 -3.576 H -5.730 -2.226 1.064 H -0.479 -0.871 -4.195 H -0.950 -2.365 -3.332 H -1.634 -1.997 -4.905 H -2.908 -1.563 3.174 H -4.902 -0.255 3.262 H -6.194 4.074 -0.413 H -6.606 -0.022 0.676 H -7.404 2.128 0.201 H -7.658 3.234 1.546 H -5.912 1.964 2.912 H -4.731 4.020 2.295 H -4.521 5.200 1.016 H -6.059 5.138 1.894