%chk=000114541.chk %nprocshared=8 %mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000114541 0 1 Br 2.937700 -2.581200 2.357800 S 0.9203000 -3.5200000E-02 1.553500 N -1.604000 4.3499999E-02 -0.3401000 N -4.395300 0.2949000 0.3700000 C -0.5207000 -0.2682000 -1.270400 C -2.422200 1.152800 -0.8450000 C -2.438500 -1.139600 -9.6299998E-02 C -3.561300 1.478300 0.1272000 C -3.576700 -0.8132000 0.8768000 C 0.2966000 0.9745000 -1.659600 C 0.3704000 -1.406300 -0.8173000 C 1.203200 1.713500 -0.6927000 C 1.080700 -1.375400 0.3942000 C -5.480000 0.6061000 1.298900 C 1.534700 1.364100 0.6292000 C 0.5216000 -2.523200 -1.659600 C 1.789500 2.884000 -1.234100 C 1.907000 -2.453300 0.7476000 C 1.350200 -3.587000 -1.303700 C 2.412400 2.193400 1.361100 C 2.043100 -3.551800 -9.9699996E-02 C 2.659900 3.687800 -0.5005000 C 2.971300 3.341300 0.8028000 H -0.9957000 -0.5927000 -2.209800 H -2.833500 0.9284000 -1.838300 H -1.846800 2.080600 -0.9154000 H -1.861300 -1.952500 0.3579000 H -2.860400 -1.523700 -1.035200 H -3.145200 1.863100 1.068500 H -4.171700 2.277600 -0.3105000 H -4.198500 -1.709200 0.9932000 H -3.160300 -0.5735000 1.864700 H -0.3360000 1.705200 -2.178900 H 0.9816000 0.6306000 -2.453100 H -6.125700 -0.2674000 1.442000 H -6.114500 1.403000 0.8956000 H -5.108200 0.9244000 2.279500 H -7.1000000E-03 -2.572500 -2.608800 H 1.562900 3.178000 -2.258200 H 1.453500 -4.440200 -1.967500 H 2.677600 1.951200 2.389700 H 2.682400 -4.392900 0.1569000 H 3.089000 4.578400 -0.9490000 H 3.646000 3.959000 1.387700 %chk=000114541-Freq.chk %nprocshared=8 %mem=21GB #p freq=noraman PBEPBE/SDD 000114541 0 1 Br 2.957001 -3.076395 2.209436 S 1.353958 -0.342549 1.417865 N -1.323758 0.017444 -0.528030 N -3.983476 0.588616 0.497053 C -0.283262 -0.449236 -1.480735 C -2.138860 1.132903 -1.073949 C -2.214057 -1.066384 -0.038202 C -3.103271 1.669351 -0.003983 C -3.165387 -0.522743 1.038137 C 0.731363 0.686787 -1.845819 C 0.463728 -1.689294 -0.990114 C 1.086260 1.666503 -0.738331 C 1.244436 -1.709927 0.204210 C -4.979339 1.080980 1.466976 C 1.364600 1.316187 0.607469 C 0.420523 -2.846628 -1.804117 C 1.167200 3.044752 -1.083132 C 1.905469 -2.920608 0.553449 C 1.100765 -4.030256 -1.452962 C 1.699050 2.316420 1.559324 C 1.843596 -4.072541 -0.255692 C 1.503734 4.043732 -0.148327 C 1.767044 3.673215 1.189893 H -0.761389 -0.753887 -2.449760 H -2.731075 0.798956 -1.964582 H -1.473761 1.955633 -1.385790 H -1.597836 -1.869346 0.400290 H -2.819895 -1.505859 -0.870777 H -2.498037 2.124302 0.821523 H -3.732658 2.465066 -0.445906 H -3.841919 -1.332101 1.371475 H -2.552836 -0.194751 1.916582 H 0.327518 1.267426 -2.695338 H 1.646939 0.194044 -2.227355 H -5.643805 0.252044 1.770877 H -5.601884 1.863383 0.996193 H -4.520458 1.514044 2.392313 H -0.173811 -2.813582 -2.724366 H 0.957598 3.328651 -2.122377 H 1.050275 -4.915049 -2.095191 H 1.917021 2.024589 2.593361 H 2.373729 -4.979740 0.046876 H 1.558194 5.093015 -0.456934 H 2.028772 4.427533 1.939570