%chk=000113994.chk %nprocshared=8 %mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000113994 0 1 S 0.9533000 0.7338000 -0.6925000 N -4.165700 9.3800001E-02 1.1700000E-02 N 3.216000 0.7911000 0.6584000 N 2.592200 -1.312400 -0.2159000 C -1.743700 0.3537000 -0.2758000 C -0.3761000 -0.1921000 0.1280000 C -2.863800 -0.4210000 0.4196000 C 2.387800 -4.6999998E-02 -3.3599999E-02 H -1.867800 0.2784000 -1.364100 H -1.815800 1.416700 -1.0800000E-02 H -0.3017000 -1.249300 -0.1463000 H -0.2411000 -0.1124000 1.212000 H -2.769300 -0.3350000 1.507400 H -2.806100 -1.485200 0.1673000 H -4.258700 2.6000001E-02 -1.001300 H -4.225300 1.087400 0.2318000 H 4.072000 0.4527000 1.084100 H 2.997900 1.775500 0.7677000 H 1.825100 -1.698900 -0.7756000 %chk=000113994-Freq.chk %nprocshared=8 %mem=21GB #p freq=noraman PBEPBE/SDD 000113994 0 1 S 0.971717 0.995998 -0.422286 N -4.302331 0.041717 -0.051713 N 3.577588 0.831349 0.260429 N 2.522776 -1.242767 0.541547 C -1.778478 0.447118 -0.197958 C -0.409303 -0.207111 0.055722 C -2.954602 -0.508997 0.168379 C 2.463166 0.013146 0.204795 H -1.867737 0.735724 -1.264087 H -1.867727 1.376318 0.398337 H -0.296138 -1.120217 -0.556716 H -0.277399 -0.462180 1.122128 H -2.870674 -0.800437 1.233438 H -2.863620 -1.443275 -0.419349 H -4.533743 0.221392 -1.033189 H -4.542051 0.834555 0.550790 H 4.464952 0.403736 0.519021 H 3.504155 1.840807 0.170524 H 1.668650 -1.801078 0.392289