%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** +2 1 O 2.516 0.174 0.566 O 0.088 -1.058 -1.908 O 4.135 -0.084 -1.094 O -0.288 1.943 -2.111 O -3.871 1.964 0.524 O 4.452 1.343 2.257 O -6.428 -0.671 0.862 O -4.666 -0.967 -1.263 O -3.613 2.078 -1.768 N -2.610 -2.819 -0.235 H -2.091 -1.868 -0.521 N 7.231 0.482 1.660 H 7.014 1.041 2.606 C 1.485 0.302 -0.426 C 0.993 -1.134 -0.803 C 0.444 1.333 0.129 C 0.246 -1.818 0.373 C -0.183 -3.296 0.131 C -0.765 1.596 -0.812 C 3.765 0.653 0.070 C 4.810 0.480 1.178 C 6.213 0.835 0.669 C -1.640 -3.555 0.592 C 2.189 -1.979 -1.280 C -3.818 -2.393 0.518 C -1.770 2.662 -0.295 C -5.121 -0.098 0.965 C -4.149 -0.938 0.071 C 6.505 0.107 -0.646 C 1.184 2.643 0.475 C 5.378 0.353 -1.649 C -5.192 1.374 0.441 C 0.749 -4.254 0.886 C -3.187 2.215 -0.629 C -4.997 -3.368 0.441 C -1.587 4.072 -0.861 C -4.692 -0.147 2.441 C -6.134 2.296 1.214 C -2.869 -3.509 -1.499 C 5.610 -0.424 -2.937 C 8.559 0.869 1.187 C 7.187 -0.951 1.948 C -6.160 3.688 0.615 H 1.882 0.753 -1.347 H 0.055 0.950 1.081 H 0.863 -1.763 1.279 H -0.652 -1.225 0.584 H -0.109 -3.543 -0.933 H -1.305 0.652 -0.924 H 3.665 1.714 -0.189 H 4.713 -0.548 1.532 H 6.252 1.921 0.502 H -1.698 -3.240 1.643 H -1.871 -4.628 0.586 H 1.861 -2.959 -1.644 H 2.924 -2.157 -0.491 H 2.660 -1.528 -2.159 H -3.535 -2.329 1.573 H -1.703 2.712 0.800 H -3.189 -0.410 0.038 H 7.440 0.447 -1.103 H 6.566 -0.977 -0.519 H 1.651 3.096 -0.405 H 1.961 2.476 1.228 H 0.512 3.376 0.927 H 5.304 1.421 -1.892 H -5.553 1.364 -0.595 H 1.792 -4.115 0.587 H 0.685 -4.098 1.969 H 0.481 -5.296 0.679 H 0.542 -0.604 -2.638 H -4.678 -4.384 0.698 H -5.774 -3.095 1.160 H -5.455 -3.394 -0.553 H -1.763 4.101 -1.942 H -2.308 4.759 -0.404 H -0.587 4.469 -0.672 H -5.348 0.457 3.075 H -3.662 0.199 2.576 H -4.782 -1.159 2.848 H -5.812 2.401 2.256 H -7.152 1.892 1.217 H -3.559 -2.950 -2.137 H -1.952 -3.614 -2.086 H -3.283 -4.512 -1.347 H 0.278 2.728 -2.037 H 6.549 -0.132 -3.415 H 5.631 -1.503 -2.748 H 4.790 -0.246 -3.641 H 4.491 2.260 1.936 H -6.992 -0.276 1.547 H -4.457 -0.117 -1.683 H 8.952 0.232 0.388 H 9.270 0.807 2.020 H 8.577 1.913 0.852 H 6.266 -1.281 2.434 H 7.955 -1.163 2.705 H 7.426 -1.615 1.114 H -6.886 4.312 1.146 H -6.452 3.660 -0.440 H -5.186 4.182 0.690