%chk=000001177.chk %nprocshared=8 %mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000001177 0 1 O -1.294700 -0.7337000 -0.7363000 O -1.014900 2.679000 0.2337000 O -3.262500 1.068500 1.651300 O -3.402000 -2.610900 -0.7706000 O 1.798300 1.885000 -1.402400 O 4.618800 -1.090900 0.7033000 N 0.8485000 7.5400002E-02 -0.2700000 N 3.201300 0.4014000 -0.3538000 C -1.136800 1.293700 0.5010000 C -2.582600 0.8563000 0.4294000 C -0.4978000 0.4533000 -0.5934000 C -2.430800 -0.6254000 0.1359000 C -3.650100 -1.235000 -0.5317000 C 1.931500 0.8627000 -0.7263000 C 1.085500 -1.063400 0.4907000 C 2.301400 -1.490400 0.8378000 C 3.486900 -0.7255000 0.4013000 H -0.7131000 1.103600 1.494100 H -3.122800 1.380600 -0.3681000 H -0.5075000 0.9751000 -1.557800 H -2.200200 -1.191500 1.047800 H -3.844400 -0.7608000 -1.499300 H -4.536400 -1.140800 0.1032000 H -1.399200 2.858500 -0.6412000 H -3.226000 2.021200 1.842700 H 0.2231000 -1.623000 0.8337000 H -4.196000 -2.975000 -1.197800 H 3.994600 0.9519000 -0.6707000 H 2.447600 -2.379600 1.438600 %chk=000001177-Freq.chk %nprocshared=4 %mem=7GB #p freq=noraman PBEPBE/SDD 000001177 0 1 O -1.387007 -0.748982 -0.868769 O -1.187899 2.805023 -0.372088 O -3.353688 1.289451 1.444303 O -3.434173 -2.777081 -0.008146 O 1.524506 2.231868 -0.380263 O 4.663562 -0.999140 0.889569 N 0.839783 -0.013644 -0.288588 N 3.057927 0.576765 0.249248 C -1.206499 1.454506 0.142164 C -2.658819 0.944581 0.213288 C -0.517581 0.412609 -0.795406 C -2.483778 -0.582584 0.147840 C -3.701018 -1.363360 -0.303371 C 1.797729 1.009321 -0.152854 C 1.150854 -1.351416 -0.051874 C 2.403400 -1.749190 0.349762 C 3.475236 -0.773295 0.530908 H -0.756010 1.391851 1.156526 H -3.198034 1.322366 -0.681595 H -0.384959 0.829827 -1.810564 H -2.144630 -0.964902 1.131279 H -3.866785 -1.194779 -1.387761 H -4.575919 -0.990215 0.269768 H -0.220476 3.050452 -0.451917 H -3.438927 2.275177 1.490123 H 0.320495 -2.041898 -0.218625 H -4.197057 -3.329745 -0.310581 H 3.770620 1.306229 0.357747 H 2.628849 -2.799497 0.534978