%chk=000112981.chk %nprocshared=8 %mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000112981 0 1 O 3.091600 2.163500 -0.4658000 O 3.001600 1.555500 1.701400 O -5.092200 -9.2200004E-02 0.5318000 C 3.579600 -0.1659000 6.6799998E-02 C 2.588300 -0.6747000 -1.026000 C 1.147800 -0.7845000 -0.6558000 C 3.718400 -1.149900 1.242000 C 4.985400 -5.5399999E-02 -0.5751000 C 3.185100 1.246600 0.5283000 C 0.2938000 0.3017000 -0.8486000 C -1.065100 0.2146000 -0.5048000 C 0.6566000 -1.970300 -0.1179000 C -1.564600 -0.9913000 4.2300001E-02 C -0.6906000 -2.074500 0.2294000 C -1.939100 1.297800 -0.6918000 C -2.923500 -1.078400 0.3862000 C -3.777600 7.7999998E-03 0.1935000 C -3.286300 1.193700 -0.3445000 C -5.909300 1.055800 0.3086000 H 2.932300 -1.656000 -1.384400 H 2.661900 -2.8000001E-02 -1.912600 H 3.983600 -2.154100 0.8942000 H 4.491200 -0.8197000 1.946000 H 2.785100 -1.221800 1.810500 H 5.711100 0.3611000 0.1335000 H 5.351700 -1.035900 -0.8995000 H 4.978100 0.6020000 -1.452200 H 0.6795000 1.223700 -1.278800 H 1.310700 -2.824300 3.6600001E-02 H -1.052800 -3.011100 0.6482000 H -1.575800 2.234200 -1.110700 H -3.323500 -1.998700 0.8080000 H -3.893500 2.075000 -0.5205000 H 2.854400 3.051700 -0.1238000 H -6.922900 0.7992000 0.6338000 H -5.969300 1.306400 -0.7560000 H -5.584200 1.906000 0.9177000 %chk=000112981-Freq.chk %nprocshared=4 %mem=3GB #p freq=noraman PBEPBE/SDD 000112981 0 1 O 3.215093 2.139336 -0.583648 O 3.057083 1.633685 1.668458 O -5.145034 -0.140659 0.572453 C 3.650449 -0.176534 0.054045 C 2.673491 -0.660149 -1.084352 C 1.202912 -0.752702 -0.703476 C 3.612771 -1.115052 1.280927 C 5.092646 -0.121816 -0.536324 C 3.272280 1.240521 0.502272 C 0.335201 0.331216 -0.887813 C -1.050803 0.256448 -0.530920 C 0.666023 -1.970851 -0.156404 C -1.577095 -0.974689 0.027054 C -0.677629 -2.081262 0.197941 C -1.946490 1.358042 -0.711047 C -2.957770 -1.054895 0.378564 C -3.804655 0.044862 0.190764 C -3.295854 1.267349 -0.360637 C -6.068567 0.982625 0.401173 H 3.041362 -1.655951 -1.401040 H 2.797115 0.024797 -1.942263 H 3.906458 -2.136977 0.978297 H 4.310539 -0.766297 2.061501 H 2.605741 -1.154296 1.727340 H 5.818460 0.228266 0.219842 H 5.396310 -1.135439 -0.856550 H 5.142460 0.553137 -1.407630 H 0.719841 1.263009 -1.321518 H 1.334194 -2.831118 -0.027364 H -1.065441 -3.021222 0.608172 H -1.558665 2.293084 -1.132937 H -3.371891 -1.976261 0.801055 H -3.953977 2.128739 -0.508384 H 2.996446 3.044540 -0.231939 H -7.038535 0.611228 0.763536 H -6.158443 1.276294 -0.662995 H -5.758526 1.858588 1.003846