%chk=000117231.chk %nprocshared=4 %mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000117231 0 1 O -1.142000 -0.1723000 2.208000 O -0.1148000 2.394000 1.312600 O 2.513000 -1.233600 -0.1322000 O -1.664700 1.178200 -0.9417000 O 2.850700 2.663100 1.231500 C 0.1239000 -1.157900 0.3161000 C -0.6681000 3.4600001E-02 0.8938000 C 0.3225000 1.161900 0.8984000 C 1.525200 -0.5945000 0.2003000 C 1.560900 0.8426000 0.5163000 C 0.1173000 -2.425600 1.157300 C -1.825500 0.4224000 1.5699999E-02 C 2.722800 1.714200 0.4433000 C 3.790600 1.400100 -0.6134000 C -3.173900 -0.1699000 0.3940000 C 0.8951000 -3.525000 0.4940000 C 3.982000 2.554800 -1.608500 C 5.102500 1.085800 0.1037000 C 0.4533000 -4.416700 -0.4131000 C -4.232100 0.2012000 -0.5995000 C 2.721200 2.849300 -2.411400 C 1.287500 -5.497200 -1.040800 C -0.9745000 -4.377300 -0.8888000 C -5.062600 1.260200 -0.5518000 C -5.003300 2.228000 0.5993000 C -6.107100 1.579500 -1.583300 H -0.2080000 -1.369000 -0.7100000 H -0.9055000 -2.758700 1.362000 H 0.5745000 -2.240700 2.138300 H 3.505700 0.5287000 -1.206700 H -1.660100 -0.9924000 2.241500 H -3.454800 0.1420000 1.403200 H -3.080800 -1.262000 0.4021000 H 1.935700 -3.606000 0.8057000 H 4.793000 2.308600 -2.304600 H 4.281100 3.466800 -1.077300 H -1.033700 2.300300 1.616700 H 4.970800 0.2623000 0.8141000 H 5.877500 0.7933000 -0.6125000 H 5.469800 1.951500 0.6660000 H -4.314300 -0.4686000 -1.454300 H 2.382700 1.959100 -2.950900 H 2.919600 3.635600 -3.146600 H 1.906500 3.193700 -1.767300 H 2.314100 -5.485800 -0.6601000 H 1.331900 -5.364100 -2.126500 H 0.8613000 -6.482000 -0.8249000 H -0.9995000 -4.336300 -1.983500 H -1.497900 -5.285300 -0.5709000 H -1.551400 -3.521000 -0.5335000 H -5.871000 2.087600 1.252100 H -5.026200 3.256600 0.2214000 H -4.099700 2.151200 1.208200 H -7.101200 1.600900 -1.125300 H -5.909200 2.555000 -2.038600 H -6.123900 0.8335000 -2.384700 %chk=000117231-Freq.chk %nprocshared=4 %mem=7GB #p freq=noraman PBEPBE/SDD 000117231 0 1 O -1.617422 -0.498498 1.684416 O -0.197080 1.863052 1.680516 O 1.977715 -0.916981 -1.631627 O -1.743066 0.476057 -1.771385 O 2.210638 2.968488 0.458575 C -0.071668 -1.255258 -0.276262 C -0.918680 -0.155174 0.429642 C 0.115217 0.935182 0.731788 C 1.173791 -0.464048 -0.771923 C 1.266704 0.825073 -0.027249 C 0.332332 -2.416445 0.688705 C -2.011387 0.412640 -0.549874 C 2.377211 1.828004 -0.068490 C 3.704518 1.418445 -0.717705 C -3.329559 0.863871 0.059262 C 1.123572 -3.506726 -0.008699 C 4.566422 2.644783 -1.094522 C 4.455476 0.478880 0.275407 C 0.872058 -4.847538 0.008184 C -4.306681 1.424580 -0.953956 C 3.974251 3.479724 -2.250904 C 1.777511 -5.804244 -0.751943 C -0.273344 -5.519603 0.745260 C -5.577646 1.830326 -0.678765 C -6.199058 1.777279 0.706463 C -6.476880 2.382984 -1.771144 H -0.593781 -1.678360 -1.149717 H -0.590158 -2.845646 1.125495 H 0.938837 -1.995687 1.523219 H 3.473522 0.819124 -1.620071 H -1.041840 -1.104706 2.218868 H -3.093702 1.602600 0.857310 H -3.741355 -0.001288 0.617695 H 1.981302 -3.148384 -0.592640 H 5.574896 2.281262 -1.376279 H 4.686982 3.287388 -0.201761 H -1.014980 1.543654 2.164174 H 3.856085 -0.411197 0.537887 H 5.392955 0.124753 -0.189400 H 4.711241 1.019339 1.205558 H -3.925955 1.497220 -1.980638 H 3.830257 2.861882 -3.157626 H 4.642897 4.319324 -2.516086 H 2.996971 3.907209 -1.965765 H 2.596015 -5.272360 -1.265570 H 1.204389 -6.370459 -1.512931 H 2.225316 -6.554556 -0.070138 H -0.875861 -6.131289 0.045339 H 0.115043 -6.214921 1.515866 H -0.954941 -4.812388 1.246445 H -7.129641 1.175916 0.695164 H -6.486688 2.793113 1.043428 H -5.525714 1.347218 1.466391 H -7.397658 1.774571 -1.872520 H -6.804429 3.414494 -1.532798 H -5.968049 2.402024 -2.749770