%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 2.040 -1.181 1.545 O 1.524 2.661 3.077 O -0.115 4.041 -0.290 O 0.141 -2.907 2.469 O -2.873 -3.122 3.377 O -3.804 -0.917 3.747 O 4.132 -0.888 0.725 O -3.400 -2.166 -1.091 O -4.844 -2.781 0.977 O -3.086 3.462 -1.043 O -2.973 3.403 1.561 O -4.188 3.310 -4.391 N 1.991 -2.257 -1.787 H 2.155 -1.484 -1.060 N -0.693 -1.502 -2.714 N -1.684 -1.506 -3.701 N -2.670 1.943 -3.469 C 3.227 -3.133 -1.693 C 4.560 -2.418 -1.991 C 3.228 -4.376 -2.611 C 5.011 -2.950 -3.341 C 4.592 -4.407 -3.288 C 1.834 -1.530 -3.105 C 0.739 -2.991 -1.336 C 0.520 0.803 1.838 C 0.921 2.317 1.812 C 0.509 -0.754 -3.209 C -0.423 -2.919 -2.332 C 1.538 -0.198 2.509 C 1.810 2.898 0.662 C 0.966 -0.947 3.765 C 1.043 3.261 -0.652 C -0.050 0.295 0.510 C -0.239 -1.895 3.457 C 1.886 4.012 -1.737 C 3.081 2.069 0.429 C 0.684 0.049 4.917 C 2.445 3.081 -2.829 C -0.961 -2.468 4.676 C 1.248 5.230 -2.398 C 3.448 -1.370 1.615 C -2.800 -0.847 -3.479 C -2.205 -2.968 4.622 C -3.064 -0.067 -2.237 C 0.045 5.343 -3.004 C -4.030 -2.257 3.210 C 0.624 -4.162 3.022 C -3.530 -0.057 0.164 C -3.782 -0.717 1.388 C -3.395 -0.754 -1.057 C 4.022 -2.401 2.530 C -2.974 1.341 -2.248 C -4.197 -2.063 1.734 C -3.668 -0.077 2.606 C -3.331 1.357 0.196 C -3.111 2.049 -1.026 C -3.436 1.304 2.668 C -0.929 4.233 -3.213 C -3.290 2.026 1.459 C -5.270 -2.875 3.862 C -2.202 4.377 -3.682 C -3.098 3.173 -3.847 C -3.193 1.964 4.003 C -2.763 5.754 -3.988 H 3.302 -3.498 -0.637 H 5.321 -2.715 -1.228 H 4.493 -1.307 -1.981 H 3.059 -5.315 -2.032 H 2.438 -4.316 -3.392 H 4.474 -2.426 -4.167 H 6.110 -2.837 -3.489 H 4.551 -4.867 -4.302 H 5.314 -4.979 -2.658 H 2.659 -0.797 -3.265 H 1.862 -2.243 -3.960 H 0.376 -2.569 -0.368 H 0.927 -4.072 -1.135 H -0.382 0.826 2.488 H -0.040 2.884 1.795 H 0.387 -0.421 -4.269 H 0.590 0.174 -2.600 H -0.175 -3.527 -3.235 H -1.328 -3.368 -1.863 H 2.392 0.411 2.894 H 2.170 3.882 1.049 H 1.786 -1.597 4.145 H 0.665 2.328 -1.116 H -0.760 1.032 0.092 H 0.757 0.137 -0.230 H -0.594 -0.664 0.658 H -1.015 -1.271 2.965 H 2.777 4.438 -1.219 H 3.834 2.646 -0.153 H 2.841 1.140 -0.129 H 3.561 1.807 1.398 H 1.512 0.786 5.019 H 0.614 -0.477 5.894 H -0.266 0.604 4.752 H 1.330 3.670 3.207 H 3.140 3.644 -3.494 H 1.627 2.660 -3.455 H 3.010 2.234 -2.384 H -0.480 -2.425 5.649 H 0.238 5.006 -0.157 H 1.827 6.151 -2.325 H -3.562 -0.838 -4.256 H -2.677 -3.333 5.534 H -0.222 6.333 -3.371 H -0.238 -4.807 3.307 H 1.211 -4.695 2.242 H 1.279 -4.004 3.910 H 4.916 -2.878 2.069 H 3.269 -3.189 2.739 H 4.320 -1.914 3.485 H -0.581 3.236 -2.968 H -6.167 -2.247 3.655 H -5.130 -2.935 4.964 H -5.445 -3.901 3.466 H -2.752 1.352 -4.270 H -4.139 2.432 4.356 H -2.851 1.228 4.766 H -2.407 2.749 3.926 H -4.399 -2.428 -1.170 H -2.086 3.715 -1.110 H -2.576 6.446 -3.136 H -3.863 5.738 -4.155 H -2.277 6.157 -4.904 H -2.219 3.569 0.874