%chk=000108345.chk %nprocshared=4 %mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000108345 0 1 O 1.029200 1.002400 2.6799999E-02 O 7.6300003E-02 -1.131600 -0.4069000 C 2.294400 0.4370000 0.3851000 C 2.480800 -0.8958000 -0.3431000 C 1.289200 -1.806600 -7.4900001E-02 C -3.8800001E-02 9.6600004E-02 0.3143000 C 3.381700 1.432900 1.0500000E-02 C -1.316900 0.7434000 -9.3900003E-02 C -2.568700 0.2584000 8.8000000E-03 C -3.818600 0.9700000 -0.4259000 C -2.808800 -1.106500 0.5992000 H 2.314300 0.2826000 1.471400 H 3.414300 -1.382900 -4.3099999E-02 H 2.526800 -0.7069000 -1.423300 H 1.354300 -2.709500 -0.6899000 H 1.254100 -2.118300 0.9755000 H -5.9799999E-02 -9.4700001E-02 1.395700 H 4.374900 1.053200 0.2684000 H 3.357600 1.657100 -1.061700 H 3.224100 2.382800 0.5327000 H -1.220600 1.741500 -0.5216000 H -3.593400 1.949000 -0.8613000 H -4.349000 0.3818000 -1.181600 H -4.485400 1.128700 0.4275000 H -3.596000 -1.050000 1.359500 H -3.139200 -1.799300 -0.1817000 H -1.937100 -1.542600 1.093000 %chk=000108345-Freq.chk %nprocshared=4 %mem=7GB #p freq=noraman PBEPBE/SDD 000108345 0 1 O 1.007291 0.976130 -0.020864 O 0.125940 -1.215778 -0.596206 C 2.321105 0.411710 0.390478 C 2.578601 -0.892771 -0.397227 C 1.396619 -1.861637 -0.199203 C -0.076084 0.016902 0.195823 C 3.357564 1.506310 0.144259 C -1.349337 0.688150 -0.234595 C -2.606241 0.238175 0.029967 C -3.825529 0.995079 -0.466075 C -2.900964 -1.032037 0.806727 H 2.263534 0.170179 1.478840 H 3.520990 -1.363325 -0.053823 H 2.680069 -0.648945 -1.470697 H 1.479305 -2.758023 -0.834336 H 1.334304 -2.177408 0.868079 H -0.066855 -0.282390 1.274831 H 4.363023 1.165699 0.451865 H 3.386313 1.770387 -0.927505 H 3.101832 2.414673 0.716401 H -1.196395 1.601464 -0.821804 H -3.546760 1.916981 -1.004212 H -4.428034 0.364833 -1.150025 H -4.490029 1.272452 0.376420 H -3.515404 -0.810665 1.702076 H -3.488258 -1.732875 0.181564 H -1.986899 -1.560568 1.118742