%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 1.004 0.130 0.937 O 0.292 -3.345 -1.676 O -3.443 -0.649 -0.471 O -2.776 -2.646 0.480 O 4.249 -1.456 1.312 N -0.223 -2.040 0.222 N 2.863 -1.839 -0.509 N -5.499 1.296 -0.158 H -4.425 1.601 -0.248 C 0.881 -1.686 1.119 C -1.150 -1.007 -0.193 C -0.828 0.262 0.626 C 1.794 -2.534 0.222 C 0.532 -2.804 -0.620 C -1.534 0.338 1.987 C -1.106 1.532 -0.180 C -2.531 -1.552 -0.011 C 4.016 -1.353 0.111 C -4.813 -1.046 -0.357 C 4.952 -0.677 -0.873 C -5.691 0.065 -0.911 C 5.213 0.770 -0.549 C -5.803 1.089 1.260 C -6.331 2.371 -0.702 C 4.386 1.750 -1.080 C 6.277 1.104 0.277 C -5.540 2.349 2.067 C -6.034 2.605 -2.174 C 4.628 3.090 -0.781 C 6.519 2.445 0.577 C 5.695 3.438 0.048 H 0.734 -2.055 2.138 H -0.993 -0.845 -1.268 H 2.169 -3.445 0.704 H -1.169 1.184 2.580 H -2.613 0.483 1.866 H -1.393 -0.573 2.579 H -0.786 2.429 0.362 H -0.587 1.523 -1.146 H -2.175 1.646 -0.386 H 2.763 -1.700 -1.512 H -4.957 -1.932 -0.989 H -5.058 -1.351 0.665 H 5.894 -1.241 -0.865 H 4.578 -0.758 -1.900 H -6.740 -0.257 -0.904 H -5.384 0.198 -1.954 H -5.144 0.339 1.705 H -6.837 0.756 1.414 H -6.111 3.320 -0.202 H -7.402 2.167 -0.571 H 3.551 1.488 -1.725 H 6.924 0.339 0.696 H -5.549 2.108 3.136 H -6.308 3.112 1.915 H -4.558 2.779 1.839 H -6.486 3.552 -2.491 H -6.460 1.828 -2.816 H -4.958 2.678 -2.365 H 3.985 3.863 -1.192 H 7.350 2.716 1.222 H 5.883 4.482 0.282