%chk=000072416.chk %nprocshared=8 %mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000072416 0 1 O -1.233300 0.4330000 1.619800 O -1.120300 1.465800 -1.093400 O 0.9334000 1.619400 -7.7000000E-03 O -1.530400 1.802200 1.207900 O 2.898300 0.3794000 -0.4347000 C -0.5533000 -0.2748000 0.5490000 C -1.619300 -1.292500 2.8800000E-02 C 0.6416000 -1.001500 1.226700 C -0.9989000 -2.427600 -0.8278000 C -3.8800001E-02 0.7074000 -0.5342000 C 1.213500 -2.125500 0.3489000 C 1.702500 3.8500000E-02 1.680800 C -2.803800 -0.6315000 -0.7142000 C 0.1370000 -3.116600 -6.6600002E-02 C -2.108100 1.757200 -0.1002000 C -3.254000 0.7328000 -0.1831000 C 2.090900 1.007800 0.5528000 C -2.027400 -3.485000 -1.247500 C 2.933000 -0.5985000 2.329800 C -2.633400 3.163000 -0.3819000 C 3.251200 1.284200 -1.472000 C 4.119400 0.5630000 -2.480900 H -2.061300 -1.762100 0.9218000 H 0.2669000 -1.476600 2.146300 H -0.5826000 -1.992500 -1.746100 H 0.4182000 0.1683000 -1.370200 H 1.987000 -2.677000 0.8945000 H 1.686000 -1.727200 -0.5536000 H 1.216000 0.6454000 2.458300 H -3.669700 -1.304900 -0.6834000 H -2.551500 -0.5208000 -1.777500 H 0.5926000 -3.891600 -0.6952000 H -0.2577000 -3.623700 0.8232000 H -4.026400 1.093000 -0.8750000 H -3.739300 0.6165000 0.7936000 H 2.684900 1.815900 0.9985000 H -2.544700 -3.902500 -0.3772000 H -2.778200 -3.067700 -1.925300 H -1.541200 -4.310300 -1.779300 H 3.573100 0.1739000 2.770000 H 2.637700 -1.282000 3.132800 H 3.541200 -1.156500 1.611500 H -1.820700 3.895600 -0.3104000 H -3.048000 3.241800 -1.392600 H -3.397900 3.455500 0.3457000 H 2.359300 1.660400 -1.983800 H 3.804100 2.132200 -1.052600 H 4.414200 1.232700 -3.293700 H 5.022300 0.1703000 -2.001600 H 3.585800 -0.2942000 -2.904800 %chk=000072416-Freq.chk %nprocshared=4 %mem=3GB #p freq=noraman PBEPBE/SDD 000072416 0 1 O -1.226908 0.435786 1.680366 O -1.205645 1.538310 -1.065516 O 0.901391 1.676984 -0.084104 O -1.643243 1.862935 1.280500 O 2.885189 0.354248 -0.489238 C -0.565297 -0.290503 0.523343 C -1.631727 -1.314820 0.007241 C 0.661916 -0.982971 1.192272 C -1.008647 -2.459236 -0.854284 C -0.121362 0.726922 -0.565789 C 1.242247 -2.116429 0.307011 C 1.699696 0.085907 1.650190 C -2.822501 -0.641226 -0.727963 C 0.158612 -3.132394 -0.097415 C -2.267491 1.797892 -0.043546 C -3.341025 0.679052 -0.115748 C 2.083798 1.052171 0.514401 C -2.064941 -3.511674 -1.265622 C 2.946673 -0.516509 2.327505 C -2.780048 3.211618 -0.297042 C 3.497025 1.268517 -1.480972 C 4.263059 0.409476 -2.485682 H -2.022037 -1.783424 0.937468 H 0.262851 -1.458320 2.115070 H -0.597241 -2.005736 -1.783569 H 0.285447 0.183332 -1.440210 H 2.042386 -2.630284 0.871511 H 1.724000 -1.685126 -0.588568 H 1.169752 0.724650 2.383949 H -3.665084 -1.356792 -0.749366 H -2.537089 -0.447361 -1.779359 H 0.603474 -3.920952 -0.735873 H -0.242155 -3.641472 0.805253 H -4.180843 1.044477 -0.736408 H -3.728635 0.518350 0.906875 H 2.649805 1.922382 0.906629 H -2.581917 -3.917628 -0.374043 H -2.830747 -3.098468 -1.944640 H -1.580217 -4.358566 -1.786441 H 3.559851 0.279160 2.790545 H 2.653804 -1.221886 3.127370 H 3.582343 -1.048378 1.600499 H -1.994188 3.946118 -0.058006 H -3.036657 3.306772 -1.365662 H -3.675782 3.417252 0.312675 H 2.700795 1.860793 -1.973084 H 4.176410 1.971015 -0.951386 H 4.747104 1.049360 -3.246120 H 5.043862 -0.183741 -1.978829 H 3.579836 -0.287483 -3.001988