%chk=000057595.chk %nprocshared=8 %mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000057595 0 1 O -1.459100 2.426300 0.3571000 O 0.8906000 0.9737000 -4.4399999E-02 O -0.1879000 0.5737000 2.056800 N 4.557200 0.6577000 -0.1286000 C -1.497800 1.032400 3.6699999E-02 C -1.525300 0.8703000 -1.491700 C -2.762300 0.4352000 0.6733000 C -0.2449000 0.3831000 0.6273000 C -2.810000 1.424400 -2.109800 C -4.044000 0.9883000 4.7699999E-02 C -4.051100 0.8134000 -1.467500 C -0.3281000 -1.123900 0.3268000 C 2.159900 0.4373000 0.3140000 C 0.2199000 -1.584400 -0.8435000 C -0.9461000 -1.936500 1.242900 C -0.1079000 1.921400 2.499300 C 3.237400 1.162600 -0.4763000 C 0.1447000 -2.950300 -1.116000 C -1.021400 -3.302400 0.9703000 C -0.4759000 -3.809400 -0.2091000 C 5.599000 1.384500 -0.8584000 C 4.653200 -0.7774000 -0.4068000 H -1.499800 -0.1740000 -1.805900 H -0.6808000 1.387800 -1.962200 H -2.798900 0.6396000 1.749700 H -2.841700 -0.6430000 0.5274000 H -2.835900 2.514700 -1.992700 H -2.817200 1.223000 -3.187300 H -4.914000 0.4806000 0.4800000 H -4.145700 2.052300 0.2938000 H -4.950100 1.278100 -1.887800 H -4.100400 -0.2550000 -1.711800 H -0.7092000 2.820800 -0.1207000 H 2.197800 -0.6345000 0.1398000 H 2.324400 0.6026000 1.385700 H 0.6943000 -0.9456000 -1.581500 H -1.369200 -1.571200 2.172900 H 0.3527000 1.903900 3.492600 H -1.104900 2.347300 2.637300 H 0.5269000 2.546400 1.865200 H 3.032400 1.066000 -1.551300 H 3.168200 2.234900 -0.2511000 H 0.5658000 -3.344700 -2.036200 H -1.502900 -3.971800 1.677300 H -0.5349000 -4.872800 -0.4216000 H 5.549600 2.455900 -0.6336000 H 5.510200 1.254600 -1.943200 H 6.594300 1.046400 -0.5492000 H 4.105200 -1.374400 0.3285000 H 5.693400 -1.114300 -0.3168000 H 4.309900 -1.034000 -1.415700 %chk=000057595-Freq.chk %nprocshared=4 %mem=3GB #p freq=noraman PBEPBE/SDD 000057595 0 1 O -1.312929 2.456109 0.077900 O 0.833456 0.904268 -0.082113 O -0.249250 0.343535 2.005212 N 4.574626 0.789952 -0.185130 C -1.565861 1.003265 -0.078022 C -1.748584 0.694801 -1.590667 C -2.866356 0.692266 0.692712 C -0.323781 0.235569 0.550232 C -2.945841 1.479106 -2.176828 C -4.073706 1.458153 0.102925 C -4.249049 1.163809 -1.405370 C -0.321348 -1.274020 0.276222 C 2.167676 0.494266 0.414218 C 0.233142 -1.783340 -0.925281 C -0.888892 -2.177613 1.208078 C -0.140247 1.683343 2.611607 C 3.177562 0.966857 -0.641691 C 0.217425 -3.169312 -1.192553 C -0.909168 -3.564379 0.938462 C -0.358120 -4.066390 -0.262816 C 5.523918 1.610021 -0.965421 C 4.994186 -0.626320 -0.125856 H -1.924043 -0.388853 -1.727553 H -0.815074 0.948828 -2.128267 H -2.735079 0.940921 1.760348 H -3.051077 -0.397878 0.632237 H -2.736147 2.563710 -2.109052 H -3.060376 1.228803 -3.249603 H -4.990868 1.183149 0.659402 H -3.911736 2.543207 0.246655 H -5.090079 1.756058 -1.815121 H -4.508905 0.093046 -1.544612 H -0.371288 2.590593 -0.216161 H 2.184953 -0.601746 0.553233 H 2.382311 0.977913 1.384455 H 0.680453 -1.088944 -1.644829 H -1.290758 -1.786335 2.146493 H 0.119633 1.483566 3.664194 H -1.086223 2.244374 2.538893 H 0.658337 2.278579 2.132396 H 2.972202 0.440231 -1.609616 H 3.006197 2.045348 -0.817462 H 0.652419 -3.547758 -2.124522 H -1.350544 -4.252312 1.668534 H -0.372682 -5.142434 -0.470010 H 5.229465 2.673254 -0.913069 H 5.582815 1.319112 -2.045471 H 6.536301 1.515046 -0.533334 H 4.350075 -1.193575 0.567048 H 6.029144 -0.686059 0.254853 H 4.961313 -1.134189 -1.124180