%chk=000113859.chk %nprocshared=4 %mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000113859 0 1 Br 3.482700 -1.095700 2.2700001E-02 O 0.5909000 -2.373000 -0.3733000 O 1.767800 1.808700 1.272700 O 2.089400 1.508700 -0.8828000 N 1.869400 1.096900 0.2637000 C 0.6349000 -0.9439000 -0.5276000 C -0.7392000 -0.4227000 -0.2719000 C 1.709600 -0.3895000 0.4227000 C -1.586000 -1.092400 0.6113000 C -1.177400 0.7342000 -0.9162000 C -2.870900 -0.6052000 0.8501000 C -2.462200 1.221700 -0.6772000 C -3.309100 0.5520000 0.2060000 H 0.9002000 -0.7676000 -1.578200 H 1.511000 -0.6123000 1.475600 H -1.268700 -1.986200 1.141500 H -0.5373000 1.261800 -1.617500 H -3.529300 -1.124100 1.540600 H -2.804400 2.121000 -1.181000 H 1.485500 -2.710100 -0.5520000 H -4.309500 0.9317000 0.3923000 %chk=000113859-Freq.chk %nprocshared=4 %mem=3GB #p freq=noraman PBEPBE/SDD 000113859 0 1 Br 3.538101 -1.167741 0.163433 O 0.623449 -2.438393 -0.467328 O 1.670084 1.768797 1.433505 O 1.947347 1.619580 -0.832396 N 1.782780 1.111954 0.336313 C 0.671943 -0.987152 -0.607653 C -0.723341 -0.440948 -0.325625 C 1.674837 -0.414247 0.437892 C -1.538676 -1.057473 0.656567 C -1.199270 0.695759 -1.023611 C -2.821009 -0.538096 0.935719 C -2.481293 1.215640 -0.737684 C -3.293375 0.601896 0.243564 H 1.019963 -0.677413 -1.612642 H 1.403642 -0.649666 1.476590 H -1.177905 -1.957660 1.164287 H -0.573653 1.171972 -1.787371 H -3.452474 -1.022165 1.688729 H -2.844903 2.094511 -1.280709 H 1.508894 -2.820764 -0.704055 H -4.287740 1.005610 0.463977