%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 -3.313 2.220 -0.132 O -0.484 0.572 0.586 O 4.569 2.128 -2.008 O 2.610 -3.824 0.026 O -0.089 2.790 1.067 O -3.387 -1.561 1.063 N -5.169 -0.351 0.203 N -4.852 -3.660 -0.383 H -4.015 -4.090 0.224 C 3.967 -0.574 0.519 C 2.753 -1.368 -0.058 C 1.367 -1.059 0.593 C 4.055 0.945 0.081 C 1.495 -1.251 2.149 C 3.977 -0.703 2.076 C 5.169 -1.377 -0.053 C 0.901 0.407 0.233 C 2.638 -0.408 2.742 C 3.288 -2.805 0.028 C 3.628 1.219 -1.407 C 4.793 -2.849 0.053 C 2.181 1.796 -1.625 C 1.033 0.807 -1.254 C 0.304 -2.054 0.041 C 5.450 1.545 0.385 C 0.219 -0.995 2.959 C 1.988 2.138 -3.127 C 1.996 3.098 -0.874 C -0.839 1.827 0.988 C 1.293 4.137 -1.339 C -2.311 1.813 1.317 C -4.949 2.105 0.630 C -5.174 0.690 1.197 C -5.999 2.459 -0.431 C -5.008 3.128 1.773 C -4.265 -1.406 0.216 C -4.465 -2.368 -0.955 C -3.213 -2.501 -1.854 C -3.418 -3.534 -2.966 C -2.738 -1.176 -2.460 H 2.683 -1.229 -1.140 H 3.398 1.498 0.749 H 1.751 -2.306 2.326 H 4.263 -1.719 2.376 H 4.742 -0.062 2.525 H 5.336 -1.127 -1.108 H 6.104 -1.179 0.482 H 1.470 1.095 0.851 H 2.415 0.662 2.689 H 2.734 -0.635 3.812 H 3.735 0.308 -2.002 H 5.178 -3.422 -0.794 H 5.129 -3.292 0.994 H 0.083 1.265 -1.570 H 1.107 -0.082 -1.890 H -0.718 -1.753 0.281 H 0.366 -2.140 -1.049 H 0.421 -3.055 0.466 H 6.216 1.159 -0.296 H 5.431 2.636 0.293 H 5.780 1.337 1.405 H -0.644 -1.529 2.552 H 0.354 -1.348 3.988 H -0.021 0.069 3.024 H 2.273 1.273 -3.739 H 0.947 2.354 -3.394 H 2.615 2.974 -3.462 H 2.448 3.220 0.105 H 4.438 3.009 -1.620 H 0.764 4.161 -2.282 H 1.214 5.034 -0.731 H -2.435 2.556 2.109 H -2.539 0.835 1.742 H -6.181 0.654 1.635 H -4.508 0.438 2.026 H -7.012 2.362 -0.022 H -5.891 3.495 -0.775 H -5.941 1.810 -1.312 H -6.043 3.236 2.123 H -4.680 4.126 1.459 H -4.434 2.830 2.655 H -5.899 -0.331 -0.502 H -5.298 -2.019 -1.577 H -2.385 -2.867 -1.231 H -5.687 -3.541 0.190 H -5.122 -4.303 -1.126 H -3.543 -4.545 -2.566 H -2.548 -3.566 -3.631 H -4.295 -3.291 -3.574 H -3.525 -0.718 -3.069 H -1.859 -1.327 -3.096 H -2.454 -0.467 -1.678