%chk=000053953.chk %nprocshared=4 %mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000053953 0 1 O 1.003800 1.154700 0.7754000 N 3.417600 4.7600001E-02 2.6500000E-02 N -6.8499997E-02 -0.8208000 9.7199999E-02 C 2.305500 -0.8365000 0.3730000 C 3.179300 0.6856000 -1.267700 C 4.675600 -0.6978000 4.9999999E-03 C 1.021900 -2.8000001E-02 0.4494000 C -1.430700 -0.4408000 4.3499999E-02 C 4.325700 1.608700 -1.644200 C 4.970100 -1.317200 1.360700 C -3.127700 1.232200 0.3157000 C -3.723300 -1.001900 -0.3848000 C -2.380600 -1.376200 -0.3322000 C -1.785000 0.8580000 0.3682000 C -4.096800 0.3022000 -6.0800001E-02 C -3.527600 2.626400 0.6617000 C -4.759400 -1.996400 -0.7864000 H 2.211800 -1.656500 -0.3498000 H 2.417000 -1.269100 1.373000 H 3.041200 -5.8400001E-02 -2.063100 H 2.279100 1.307600 -1.257300 H 4.678700 -1.477000 -0.7677000 H 5.521300 -3.2099999E-02 -0.1944000 H 4.603000 2.272400 -0.8179000 H 5.212700 1.063100 -1.980600 H 4.020500 2.245700 -2.482500 H 4.851400 -0.5919000 2.173100 H 4.342500 -2.189300 1.567800 H 6.008200 -1.667900 1.386200 H 0.1127000 -1.792100 -0.1467000 H -2.087500 -2.391800 -0.5861000 H -1.087400 1.625400 0.6692000 H -5.144100 0.5922000 -0.1024000 H -2.841300 3.350100 0.2089000 H -4.531900 2.861900 0.2933000 H -3.520000 2.761200 1.747900 H -4.913200 -1.961900 -1.869500 H -4.462000 -3.012800 -0.5066000 H -5.714300 -1.794600 -0.2894000 %chk=000053953-Freq.chk %nprocshared=4 %mem=7GB #p freq=noraman PBEPBE/SDD 000053953 0 1 O 1.035227 1.094415 0.868253 N 3.503379 -0.167896 -0.130618 N -0.091910 -0.757209 -0.039624 C 2.330640 -0.937392 0.295175 C 3.375842 0.360762 -1.513955 C 4.784718 -0.870229 0.130232 C 1.047661 -0.077284 0.398040 C -1.455901 -0.341682 -0.007743 C 4.291153 1.569489 -1.784889 C 5.129189 -0.978237 1.628426 C -3.242539 1.261140 0.484989 C -3.794305 -0.934528 -0.503605 C -2.423080 -1.262531 -0.498146 C -1.865726 0.920821 0.483272 C -4.191904 0.334747 -0.004797 C -3.677707 2.619328 1.009668 C -4.828441 -1.912066 -1.036753 H 2.131363 -1.827215 -0.368072 H 2.520664 -1.340329 1.307794 H 3.561728 -0.439702 -2.277382 H 2.329154 0.690997 -1.645428 H 4.796909 -1.891041 -0.335995 H 5.582717 -0.291208 -0.366514 H 4.093897 2.356815 -1.037795 H 5.363708 1.307768 -1.739285 H 4.092815 1.977853 -2.793193 H 5.102469 0.022263 2.093180 H 4.428755 -1.631195 2.180356 H 6.142032 -1.403120 1.756101 H 0.072308 -1.688057 -0.432503 H -2.100381 -2.242521 -0.876342 H -1.113039 1.619357 0.855367 H -5.256875 0.599786 -0.000505 H -3.262931 3.436766 0.390170 H -4.776640 2.720995 1.012027 H -3.316903 2.783401 2.041893 H -5.314635 -1.519787 -1.950228 H -4.376344 -2.886515 -1.290515 H -5.628770 -2.092958 -0.295458