%chk=000112991.chk %nprocshared=4 %mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000112991 0 1 O 0.3573000 -1.296700 1.225000 O 1.987100 1.633100 -2.4599999E-02 O 4.133800 1.040100 0.4085000 N -1.022800 -1.082600 -0.6290000 N 1.245500 -0.7335000 -0.8450000 C -2.941500 -0.1486000 0.5992000 C -2.258700 -1.390500 3.5999998E-02 C -3.306300 0.8657000 -0.4872000 C -4.038500 2.064300 9.5700003E-02 C 0.2099000 -1.059200 2.6799999E-02 C 2.626400 -0.6382000 -0.4314000 C 3.007900 0.7461000 2.6100000E-02 H -2.285800 0.3305000 1.336800 H -3.850000 -0.4577000 1.130000 H -2.907700 -1.885600 -0.6942000 H -2.062700 -2.101300 0.8462000 H -3.942100 0.3891000 -1.242400 H -2.403300 1.219000 -0.9978000 H -1.048700 -0.8676000 -1.621000 H -3.417500 2.582100 0.8337000 H -4.290100 2.776600 -0.6964000 H -4.968800 1.756800 0.5838000 H 1.018900 -0.5288000 -1.813300 H 3.241900 -0.9027000 -1.295700 H 2.805700 -1.338300 0.3897000 H 2.260100 2.525100 0.2786000 %chk=000112991-Freq.chk %nprocshared=12 %mem=21GB #p freq=noraman PBEPBE/SDD 000112991 0 1 O 0.323861 -1.696034 1.057409 O 2.828295 1.657049 -0.889360 O 4.516829 0.846511 0.488370 N -1.003369 -0.881749 -0.694913 N 1.326217 -0.549032 -0.720121 C -3.092199 -0.212727 0.565642 C -2.268884 -1.341255 -0.098994 C -3.580815 0.873152 -0.419653 C -4.426874 1.965337 0.269927 C 0.213899 -1.076800 -0.048338 C 2.646767 -0.640985 -0.116577 C 3.432324 0.662214 -0.099533 H -2.481143 0.250621 1.364804 H -3.970113 -0.675129 1.062151 H -2.874052 -1.836588 -0.884517 H -1.998045 -2.100515 0.654509 H -4.177407 0.395430 -1.224907 H -2.706153 1.347813 -0.910455 H -1.035444 -0.379354 -1.582214 H -3.841874 2.481438 1.054061 H -4.773346 2.727736 -0.451746 H -5.319718 1.526435 0.753824 H 1.214515 0.063523 -1.528184 H 3.293619 -1.389258 -0.622307 H 2.516389 -1.000899 0.921022 H 3.386720 2.480266 -0.861803