%chk=000058039.chk %nprocshared=4 %mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000058039 0 1 O 0.9703000 0.7995000 -0.1206000 O -0.2746000 0.1737000 1.705300 N 4.509100 -0.2133000 7.0400000E-02 N -1.215600 1.345600 -6.2199999E-02 C 3.295800 0.3797000 -0.4909000 C 5.645200 3.7000000E-03 -0.8246000 C 4.314900 -1.642400 0.3125000 C 2.120600 0.1949000 0.4558000 C -2.565800 1.437300 0.4437000 C -3.387300 0.2326000 3.8100000E-02 C 5.861900 1.484400 -1.087400 C 5.545100 -2.262900 0.9527000 C -3.210800 2.754600 1.7899999E-02 C -0.1865000 0.7220000 0.6115000 C -4.346500 -0.2548000 0.9088000 C -3.161900 -0.3550000 -1.194600 C -5.104000 -1.364900 0.5350000 C -3.919400 -1.465000 -1.568200 C -4.890500 -1.969900 -0.7032000 H 3.051300 -4.1600000E-02 -1.475400 H 3.397400 1.460900 -0.6345000 H 6.572200 -0.3535000 -0.3642000 H 5.523500 -0.5251000 -1.778400 H 3.518500 -1.818600 1.040100 H 4.056500 -2.185800 -0.6048000 H 2.330800 0.6598000 1.426700 H 1.867100 -0.8582000 0.6017000 H -2.487800 1.443000 1.539200 H 6.845500 1.633200 -1.547600 H 5.845500 2.070000 -0.1617000 H 5.128800 1.898200 -1.786600 H 5.298100 -3.261300 1.331600 H 5.903300 -1.671800 1.802600 H 6.365300 -2.396000 0.2406000 H -1.013800 1.728300 -0.9815000 H -4.215900 2.858300 0.4409000 H -2.610400 3.607300 0.3537000 H -3.298900 2.822200 -1.072600 H -4.521900 0.2107000 1.874300 H -2.425000 2.6600000E-02 -1.894600 H -5.860600 -1.757500 1.208000 H -3.756300 -1.934100 -2.534000 H -5.481000 -2.833500 -0.9948000 %chk=000058039-Freq.chk %nprocshared=4 %mem=7GB #p freq=noraman PBEPBE/SDD 000058039 0 1 O 1.079086 1.743687 -0.164571 O 0.228199 0.410058 1.593521 N 4.187654 -0.407394 0.059708 N -1.169624 1.595175 0.118271 C 2.862815 0.021220 -0.448816 C 5.066257 -1.009513 -0.975748 C 4.084500 -1.223314 1.302208 C 2.457168 1.343454 0.229982 C -2.459384 1.158011 0.702411 C -3.168831 0.171588 -0.243911 C 5.636570 0.032570 -1.956714 C 5.329514 -1.108444 2.202054 C -3.298583 2.385459 1.108550 C 0.044944 1.174840 0.606262 C -2.558893 -1.089587 -0.481141 C -4.389958 0.467543 -0.896921 C -3.150997 -2.027699 -1.351788 C -4.985245 -0.470553 -1.773919 C -4.368686 -1.719685 -2.005421 H 2.072351 -0.742590 -0.263959 H 2.914307 0.179285 -1.540503 H 5.909510 -1.497968 -0.454534 H 4.537151 -1.815730 -1.545160 H 3.201579 -0.868816 1.865747 H 3.888721 -2.298836 1.061522 H 3.097659 2.172728 -0.106358 H 2.502994 1.248838 1.328614 H -2.174347 0.606739 1.618055 H 6.298000 -0.454234 -2.697789 H 6.217852 0.792733 -1.406361 H 4.836872 0.553302 -2.514716 H 5.194907 -1.705524 3.123365 H 5.497753 -0.054358 2.483694 H 6.241732 -1.474820 1.696580 H -1.171119 2.171208 -0.725352 H -4.244699 2.073107 1.585058 H -2.732027 2.999599 1.828766 H -3.546393 3.022979 0.239078 H -1.616824 -1.330622 0.026751 H -4.889417 1.426990 -0.724367 H -2.669151 -2.997647 -1.519056 H -5.930381 -0.225781 -2.272069 H -4.831338 -2.446695 -2.682321