%NProcShared=10 %Mem=32Gb %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 -0.603 -3.150 -1.603 O 0.439 -1.412 1.164 O 2.766 -1.229 1.118 O -2.062 -1.415 -2.317 O 2.102 -3.490 -1.252 O -4.165 -3.479 -0.327 O -4.577 -1.016 -0.765 O 3.139 0.230 -1.591 O 5.744 1.434 -1.790 O 0.507 4.937 -1.100 O 1.544 -0.848 3.871 O -3.551 -5.595 0.249 O 5.980 4.400 0.816 O -6.637 -1.450 0.098 O 7.721 3.190 -0.117 N 0.232 -4.287 1.954 H 0.223 -3.373 2.520 C 0.383 -3.955 0.464 C -0.798 -3.128 -0.154 C 1.716 -3.203 0.111 C -0.788 -1.680 0.437 C 1.612 -1.674 0.356 C -4.245 -3.277 -1.779 C -1.730 -2.816 -2.468 C -2.922 -3.809 -2.417 C 3.272 0.128 0.890 C -4.484 -1.732 -2.035 C 2.347 1.310 1.370 C -3.362 -1.036 -2.833 C 4.057 0.285 -0.458 C 1.053 1.557 0.538 C -1.928 -1.404 1.419 C -5.444 -4.039 -2.403 C 0.480 2.990 0.369 C 2.114 1.263 2.908 C 4.920 1.571 -0.612 C -3.461 -1.161 -4.362 C 1.380 -5.100 2.498 C -1.050 -5.014 2.261 C 1.360 3.976 -0.444 C 5.848 1.904 0.569 C -0.132 3.591 1.645 C 1.154 0.218 3.403 C -4.452 -4.768 0.211 C -5.904 -0.627 -0.438 C 2.436 4.707 0.333 C 3.572 -0.661 -2.654 C -5.688 -4.958 1.042 C 6.587 3.190 0.353 C -6.282 0.827 -0.487 C -5.104 1.774 -0.212 C 2.216 5.855 0.999 C -6.754 -5.822 0.373 C 6.363 5.597 0.079 C 3.265 6.660 1.676 C 5.163 6.557 -0.035 C -5.525 3.240 -0.216 C 4.529 6.935 1.287 C 7.562 6.255 0.773 H 0.408 -4.926 -0.089 H -1.754 -3.634 0.067 H 2.559 -3.590 0.718 H -0.877 -0.919 -0.368 H 1.521 -1.153 -0.622 H -1.302 -2.907 -3.496 H -3.129 -4.116 -3.468 H -2.591 -4.747 -1.920 H 4.106 0.144 1.626 H -5.411 -1.563 -2.640 H 2.958 2.224 1.232 H -3.458 0.060 -2.646 H 4.776 -0.572 -0.475 H 1.206 1.176 -0.492 H 0.226 0.954 0.963 H -1.936 -0.323 1.688 H -2.909 -1.655 0.969 H -1.803 -1.992 2.353 H -5.518 -3.832 -3.496 H -5.338 -5.140 -2.276 H -6.393 -3.706 -1.927 H -0.411 2.817 -0.285 H 3.087 1.122 3.433 H 1.736 2.244 3.259 H 4.226 2.424 -0.785 H 1.511 -2.887 -1.852 H -3.497 -2.219 -4.696 H -2.579 -0.669 -4.833 H -4.381 -0.650 -4.726 H 1.146 -5.565 3.485 H 2.274 -4.462 2.690 H 1.666 -5.920 1.797 H -1.167 -5.913 1.610 H -1.940 -4.360 2.130 H -1.095 -5.350 3.324 H 1.870 3.403 -1.254 H 6.577 1.074 0.719 H 5.276 2.039 1.511 H -0.776 4.461 1.379 H -0.768 2.841 2.167 H 0.652 3.951 2.344 H 0.111 0.514 3.489 H 6.160 2.368 -1.954 H 3.449 4.334 0.259 H 2.760 -0.731 -3.412 H 4.482 -0.267 -3.159 H 3.775 -1.686 -2.269 H -6.120 -3.965 1.300 H -5.392 -5.457 1.993 H -7.077 1.014 0.273 H -6.705 1.036 -1.495 H 1.149 5.658 -1.474 H -4.656 1.533 0.781 H -4.319 1.636 -0.992 H 1.195 6.223 1.092 H -7.210 -5.298 -0.494 H -6.315 -6.787 0.030 H -7.564 -6.042 1.105 H 6.666 5.356 -0.971 H 2.935 7.115 2.609 H 5.521 7.506 -0.498 H 4.419 6.146 -0.750 H -5.961 3.517 -1.203 H -6.279 3.430 0.582 H -4.637 3.885 -0.026 H 5.121 7.573 1.941 H 8.443 5.575 0.744 H 7.327 6.474 1.839 H 7.840 7.204 0.260