%chk=000054123.chk %nprocshared=4 %mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000054123 0 1 O -0.3559000 3.635900 -0.2889000 O -2.983100 -2.125100 -0.3122000 O 3.354500 -1.511000 -0.3003000 O -2.200900 4.508800 0.7758000 O -2.880100 -4.123400 0.8262000 O 5.026700 -0.3713000 0.7971000 N 9.9999998E-03 -1.2100000E-02 9.0400003E-02 N -0.7502000 5.855300 -0.3944000 N -4.724400 -3.556100 -0.4242000 N 5.474600 -2.276900 -0.4092000 C 0.3243000 1.343700 -0.3587000 C -1.311900 -0.4154000 -0.3877000 C 1.029700 -0.9529000 -0.3719000 C -0.7094000 2.332800 0.1559000 C -1.688000 -1.781900 0.1628000 C 2.400100 -0.5626000 0.1584000 C -1.192300 4.650100 9.2500001E-02 C -3.472800 -3.336400 9.5700003E-02 C 4.648900 -1.301500 9.2699997E-02 H 1.278400 1.703700 3.7300002E-02 H 0.3943000 1.409400 -1.452700 H -2.107400 0.2487000 -3.9299998E-02 H -1.369700 -0.4202000 -1.484400 H 0.8578000 -1.968100 -2.7000001E-03 H 1.058600 -1.021800 -1.467700 H -1.707000 2.139400 -0.2453000 H -0.7460000 2.317400 1.252100 H -1.013700 -2.568600 -0.1850000 H -1.693500 -1.765900 1.259600 H 2.730600 0.4076000 -0.2209000 H 2.398600 -0.5460000 1.255200 H -1.251700 6.717000 -0.2071000 H 9.1899998E-02 5.921300 -0.9563000 H -5.237900 -4.407800 -0.2238000 H -5.174300 -2.873500 -1.025000 H 6.470500 -2.276900 -0.2162000 H 5.114200 -3.027600 -0.9885000 %chk=000054123-Freq.chk %nprocshared=4 %mem=7GB #p freq=noraman PBEPBE/SDD 000054123 0 1 O -0.038078 3.768645 0.409736 O -3.234951 -1.916278 0.357169 O 3.269935 -1.864828 0.399486 O -2.140978 3.642382 -0.661761 O -2.072521 -3.660898 -0.734415 O 4.236324 0.005615 -0.674543 N 0.004535 0.007116 0.013731 N -0.833828 5.594118 -0.684195 N -4.415727 -3.496805 -0.769447 N 5.249380 -2.113806 -0.687554 C 0.327368 1.413314 -0.320146 C -1.372222 -0.412233 -0.335328 C 1.059722 -0.972785 -0.331849 C -0.179873 2.341927 0.800069 C -1.929721 -1.335486 0.765450 C 2.116164 -1.013521 0.789173 C -1.105178 4.285374 -0.351737 C -3.147441 -3.086847 -0.422472 C 4.260839 -1.212224 -0.360457 H 1.421683 1.521009 -0.424193 H -0.128853 1.727374 -1.285615 H -2.012635 0.483134 -0.426656 H -1.409955 -0.946952 -1.310954 H 0.604113 -1.972331 -0.447855 H 1.560396 -0.724308 -1.294294 H -1.241413 2.136580 1.024353 H 0.427506 2.239238 1.712325 H -1.224192 -2.157584 0.978660 H -2.148556 -0.774526 1.686954 H 2.483498 0.002864 1.016223 H 1.714926 -1.484195 1.699810 H -1.516599 6.110606 -1.230719 H 0.035846 6.030334 -0.387919 H -4.520995 -4.336867 -1.330539 H -5.228378 -2.964146 -0.469023 H 6.042174 -1.791709 -1.234661 H 5.181185 -3.083199 -0.387507