%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 -3.253 -2.300 -3.611 O -3.102 1.470 -2.610 O -1.147 -1.452 1.215 O 0.908 2.378 -0.765 O 3.883 -2.905 -0.244 O 2.464 -1.068 3.723 O 1.221 5.234 2.294 O 2.234 5.394 0.254 O 4.894 3.251 4.333 O 5.614 2.661 1.365 O 6.512 0.875 -0.504 N -5.743 -0.315 -5.868 H -5.628 0.398 -6.663 N -0.212 -0.124 -0.352 N 2.299 -1.659 0.789 N 4.513 -1.545 2.857 N -0.634 3.549 0.400 N 3.406 1.593 3.886 N 3.377 3.101 1.329 N -4.064 -6.279 -0.413 N 3.586 2.920 -1.509 C -6.015 -2.043 -3.938 C -4.718 -1.211 -3.737 C -7.211 -1.057 -3.961 C -5.981 -2.759 -5.313 C -4.583 -0.193 -4.911 C -7.031 -0.046 -5.126 C -5.772 -1.712 -6.439 C -2.253 -1.736 -2.191 C -1.587 -0.357 -2.413 C -0.166 -0.286 -1.827 C -2.449 0.762 -1.850 C -0.893 1.108 0.158 C -2.335 1.145 -0.390 C -0.204 -1.246 0.454 C 0.971 -2.252 0.401 C -0.130 2.397 -0.119 C 4.058 -2.760 2.151 C 5.339 -3.595 2.085 C 0.688 -3.519 1.261 C 3.415 -2.453 0.798 C 6.429 -2.549 1.903 C 5.971 -1.394 2.784 C 2.606 -0.237 0.523 C 3.659 -0.788 3.637 C -0.559 -4.265 0.829 C -0.093 4.892 0.110 C 4.147 0.435 4.411 C 3.891 0.233 5.918 C -1.098 5.996 0.410 C -0.606 -4.911 -0.422 C -1.673 -4.356 1.685 C 1.202 5.148 0.869 C 3.270 3.734 2.663 C 1.801 4.114 3.034 C 3.921 2.839 3.710 C 4.432 1.353 6.804 C -1.769 -5.576 -0.835 C -2.834 -5.026 1.274 C -2.902 -5.633 0.003 C -2.381 5.754 0.961 C -0.741 7.331 0.110 C 0.802 2.957 3.150 C -3.265 6.815 1.211 C -1.628 8.388 0.361 C -2.889 8.130 0.913 C 4.556 2.727 0.745 C -4.792 -7.179 0.501 C -4.586 -6.084 -1.778 C 4.550 2.377 -0.701 C 5.500 1.498 -1.273 C 5.440 1.222 -2.646 C 3.509 2.658 -2.844 C 4.441 1.802 -3.439 H -6.142 -2.784 -3.113 H -4.804 -0.662 -2.770 H -8.165 -1.621 -4.086 H -7.273 -0.515 -2.988 H -6.939 -3.306 -5.474 H -5.165 -3.518 -5.337 H -4.556 0.845 -4.505 H -3.620 -0.340 -5.457 H -7.900 -0.123 -5.824 H -7.033 0.995 -4.721 H -6.593 -1.805 -7.192 H -4.816 -1.929 -6.976 H -2.877 -1.751 -1.267 H -1.477 -2.525 -2.064 H -1.467 -0.197 -3.511 H 0.355 0.584 -2.285 H 0.429 -1.169 -2.149 H -0.945 1.064 1.273 H -2.787 2.150 -0.223 H -2.953 0.414 0.180 H 1.063 -2.621 -0.643 H 3.307 -3.311 2.765 H 5.494 -4.114 3.061 H 5.338 -4.359 1.274 H 1.532 -4.240 1.172 H 0.626 -3.222 2.335 H 6.456 -2.221 0.837 H 7.434 -2.932 2.196 H 6.261 -0.416 2.334 H 6.412 -1.497 3.803 H -1.283 3.447 1.150 H 2.476 -0.009 -0.559 H 1.938 0.411 1.129 H 3.651 0.032 0.802 H 0.125 4.937 -0.984 H 5.237 0.598 4.261 H 4.382 -0.717 6.238 H 2.797 0.135 6.107 H 0.258 -4.890 -1.085 H -1.652 -3.889 2.669 H 2.618 1.359 3.321 H 3.838 4.694 2.630 H 1.877 4.512 4.075 H 5.516 1.518 6.608 H 4.303 1.077 7.875 H 3.876 2.299 6.619 H -1.785 -6.060 -1.810 H -3.690 -5.060 1.945 H -2.715 4.749 1.203 H 0.234 7.556 -0.321 H 0.942 2.408 4.108 H -0.242 3.344 3.139 H 0.940 2.242 2.315 H 2.583 3.125 0.723 H -4.246 6.616 1.639 H -1.335 9.411 0.129 H -3.576 8.952 1.109 H -5.580 -6.606 1.039 H -4.101 -7.635 1.247 H -5.274 -8.008 -0.065 H -5.698 -6.138 -1.782 H -4.185 -6.879 -2.446 H -4.292 -5.087 -2.180 H 6.168 0.550 -3.096 H 2.724 3.118 -3.440 H 4.391 1.588 -4.505 H 7.006 1.654 -0.034