%chk=000113493.chk %nprocshared=4 %mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000113493 0 1 O -1.672700 1.162300 1.054200 C 0.2892000 -0.2812000 1.182300 C -0.6036000 0.6302000 0.2545000 C 1.541000 -0.6711000 0.3301000 C -1.219000 -0.2681000 -0.9165000 C -0.4527000 -1.641100 -0.9327000 C 1.074000 -1.422100 -0.9477000 C -0.4516000 -1.597400 1.563900 C -0.7540000 -2.449900 0.3353000 C 2.410800 0.5629000 1.9000000E-03 C 0.2191000 1.870700 -0.2039000 C 1.615900 1.617500 -0.7736000 C 0.6695000 0.4042000 2.512900 C -2.738900 -0.5327000 -0.6979000 C -1.151400 0.3707000 -2.323000 C 3.699800 0.1948000 -0.7389000 C -2.475500 2.050300 0.2991000 H 2.158500 -1.363600 0.9201000 H -0.7417000 -2.231600 -1.810900 H 1.582500 -2.394900 -0.9856000 H 1.366800 -0.9138000 -1.869500 H -1.387300 -1.363300 2.087000 H 0.1489000 -2.188400 2.267500 H -0.1406000 -3.359800 0.3558000 H -1.792700 -2.796800 0.3595000 H 2.734100 1.015900 0.9470000 H 0.3363000 2.546100 0.6556000 H -0.3178000 2.484100 -0.9352000 H 1.549400 1.338800 -1.828400 H 2.173500 2.563400 -0.7687000 H -0.2111000 0.5447000 3.150100 H 1.383600 -0.2094000 3.074200 H 1.123600 1.388500 2.377100 H -3.035200 -1.428800 -1.260800 H -3.000400 -0.7349000 0.3454000 H -3.397000 0.2489000 -1.086700 H -0.1304000 0.4963000 -2.682500 H -1.635500 -0.2903000 -3.054400 H -1.649500 1.335900 -2.417700 H 4.268600 -0.5531000 -0.1767000 H 3.506100 -0.2067000 -1.738000 H 4.337100 1.078000 -0.8570000 H -3.521300 1.883200 0.5780000 H -2.398600 2.053900 -0.7810000 H -2.241500 3.067900 0.6335000 %chk=000113493-Freq.chk %nprocshared=4 %mem=3GB #p freq=noraman PBEPBE/SDD 000113493 0 1 O -1.738677 1.097804 1.055220 C 0.255070 -0.273533 1.138947 C -0.628659 0.612334 0.175889 C 1.539603 -0.673536 0.329810 C -1.215795 -0.327438 -1.004373 C -0.411656 -1.684395 -0.977985 C 1.116299 -1.440389 -0.972963 C -0.512038 -1.573308 1.530651 C -0.745136 -2.494484 0.298582 C 2.426417 0.566364 0.022959 C 0.198327 1.852635 -0.291155 C 1.626728 1.579987 -0.833298 C 0.604864 0.459740 2.457408 C -2.723332 -0.657389 -0.781526 C -1.123065 0.302442 -2.422377 C 3.765901 0.190712 -0.648450 C -2.504350 2.262476 0.617077 H 2.126235 -1.355881 0.980542 H -0.694056 -2.265174 -1.880642 H 1.635880 -2.415396 -1.032854 H 1.417212 -0.878473 -1.875771 H -1.470194 -1.278508 1.996105 H 0.071868 -2.102255 2.309346 H -0.085732 -3.383691 0.336293 H -1.781772 -2.873264 0.275018 H 2.670995 1.049327 0.990675 H 0.289798 2.513230 0.593192 H -0.365715 2.426537 -1.049299 H 1.582725 1.212081 -1.876448 H 2.176445 2.541565 -0.880436 H -0.299869 0.562366 3.079597 H 1.354649 -0.127124 3.023409 H 1.014844 1.472367 2.309537 H -3.014263 -1.497193 -1.442669 H -2.947046 -0.930874 0.260181 H -3.368341 0.200752 -1.040505 H -0.089494 0.496933 -2.752751 H -1.579425 -0.388802 -3.156823 H -1.681022 1.255447 -2.480582 H 4.359801 -0.484373 -0.003589 H 3.605781 -0.322035 -1.615342 H 4.375842 1.092748 -0.846670 H -3.350174 2.333165 1.321717 H -2.903240 2.157705 -0.412218 H -1.913934 3.199001 0.674271