%chk=000059186.chk %nprocshared=4 %mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000059186 0 1 S -1.382800 1.097600 -0.1456000 O 1.678700 1.281000 0.2641000 O 3.512500 2.294500 -0.6893000 N -4.896500 -2.023200 0.3196000 N 3.407300 -2.340800 0.5346000 C -0.4351000 2.332200 0.7958000 C -2.898400 1.129800 0.8376000 C 0.9600000 2.518400 0.2199000 C -3.938300 0.1811000 0.3083000 C -4.856000 0.6038000 -0.6348000 C -3.989300 -1.120600 0.7551000 C 3.577500 -2.0800000E-02 -0.1236000 C 2.958300 1.289000 -0.2224000 C -5.805100 -0.2960000 -1.107100 C 4.879200 -0.2336000 -0.5637000 C -5.783200 -1.586300 -0.6027000 C 2.890200 -1.097800 0.4129000 C 5.445800 -1.498700 -0.4551000 C 4.675000 -2.509500 9.6299998E-02 H -0.9716000 3.285800 0.7854000 H -0.3579000 1.978100 1.829000 H -3.302100 2.148900 0.8483000 H -2.662400 0.8725000 1.876800 H 1.499200 3.262600 0.8177000 H 0.9059000 2.874600 -0.8160000 H -4.847600 1.622000 -1.012400 H -3.290400 -1.500000 1.493500 H -6.538700 3.3000000E-03 -1.847000 H 5.467200 0.5729000 -0.9932000 H -6.502100 -2.326200 -0.9386000 H 1.871800 -1.022600 0.7805000 H 6.458800 -1.687900 -0.7914000 H 5.070600 -3.514200 0.2031000 %chk=000059186-Freq.chk %nprocshared=4 %mem=7GB #p freq=noraman PBEPBE/SDD 000059186 0 1 S -1.383138 0.803905 0.171072 O 1.721472 1.182387 0.363481 O 3.440177 2.298114 -0.748337 N -5.531208 -1.717143 0.658958 N 3.745705 -2.432371 0.434791 C -0.383998 2.150636 1.059767 C -3.092912 1.216133 0.930029 C 0.915331 2.433356 0.319832 C -4.137759 0.288516 0.364903 C -4.700099 0.492763 -0.921366 C -4.591808 -0.833973 1.105802 C 3.694521 -0.059581 -0.170265 C 2.982890 1.248260 -0.232315 C -5.673286 -0.409004 -1.402298 C 5.015324 -0.140448 -0.680430 C -6.057377 -1.495906 -0.582293 C 3.101610 -1.231205 0.372812 C 5.690093 -1.376040 -0.623511 C 5.020617 -2.487978 -0.058047 H -0.994079 3.072231 1.071822 H -0.185578 1.829134 2.095778 H -3.309824 2.270825 0.685477 H -3.008280 1.103065 2.024044 H 1.490373 3.241863 0.808812 H 0.744759 2.710803 -0.735808 H -4.373928 1.341640 -1.533207 H -4.184097 -1.037145 2.104175 H -6.126935 -0.278304 -2.389785 H 5.478043 0.756115 -1.105582 H -6.808393 -2.219529 -0.919056 H 2.080325 -1.203173 0.763970 H 6.709846 -1.482603 -1.005308 H 5.512112 -3.465441 0.007684