%chk=000113084.chk %nprocshared=8 %mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000113084 0 1 O -3.776600 -8.8000000E-03 0.1703000 O 3.696000 2.2299999E-02 -0.3859000 O -7.1999999E-03 2.146300 0.1849000 O -1.907800 -1.836500 -1.283000 O 2.112400 -1.901500 1.053600 N -1.013600 0.1758000 -0.5154000 N 1.053100 0.1425000 0.6818000 C -0.1015000 -1.963300 0.2332000 C -2.047300 0.9577000 -1.187800 C 2.169800 0.8898000 1.253500 C 3.8000001E-03 0.9110000 0.1317000 C -1.083900 -1.215000 -0.6093000 C 1.134900 -1.250900 0.6790000 C -3.198900 1.226200 -0.2340000 C 3.179800 1.225500 0.1694000 C -4.865300 0.1923000 1.061100 C 4.652300 0.2863000 -1.403100 H -0.6287000 -2.305100 1.131200 H 0.2155000 -2.844600 -0.3371000 H -2.412100 0.3990000 -2.057200 H -1.633700 1.904100 -1.552100 H 2.647300 0.2803000 2.029200 H 1.806900 1.808600 1.726500 H -3.956500 1.833900 -0.7420000 H -2.847400 1.771500 0.6499000 H 4.000500 1.805900 0.6066000 H 2.713300 1.822500 -0.6230000 H -5.655800 0.7732000 0.5762000 H -4.528300 0.6989000 1.970600 H -5.269600 -0.7855000 1.336100 H 5.014900 -0.6695000 -1.790700 H 5.502000 0.8430000 -0.9962000 H 4.193900 0.8447000 -2.225100 %chk=000113084-Freq.chk %nprocshared=4 %mem=7GB #p freq=noraman PBEPBE/SDD 000113084 0 1 O -3.672298 0.187460 0.351170 O 3.621148 0.212616 -0.431905 O -0.022499 1.902677 0.015226 O -1.803159 -2.106114 -1.567781 O 1.857081 -2.068399 1.585683 N -0.994737 -0.098266 -0.684925 N 0.980957 -0.081755 0.720254 C -0.063525 -2.266314 0.117037 C -2.054452 0.682320 -1.378195 C 2.065907 0.716680 1.352502 C -0.015839 0.639125 0.020517 C -1.018544 -1.509752 -0.788241 C 1.006531 -1.489069 0.864220 C -3.065239 1.288705 -0.397005 C 3.030244 1.317611 0.322835 C -4.657510 0.654794 1.323654 C 4.557565 0.677391 -1.452684 H -0.673856 -2.808906 0.864611 H 0.434243 -3.052939 -0.476615 H -2.559594 -0.025106 -2.054588 H -1.582166 1.491569 -1.959860 H 2.605686 0.022730 2.016015 H 1.612441 1.530979 1.942300 H -3.835581 1.838813 -0.983134 H -2.568263 2.004762 0.289781 H 3.815781 1.885610 0.870735 H 2.499490 2.018303 -0.354637 H -5.499669 1.183239 0.827920 H -4.200837 1.336046 2.073458 H -5.040335 -0.244627 1.830518 H 4.929111 -0.224851 -1.962818 H 5.413682 1.223228 -1.001543 H 4.060433 1.342041 -2.191607