%chk=000117502.chk %nprocshared=4 %mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000117502 0 1 O 2.056800 0.6762000 -5.0500002E-02 O -2.172000 0.4624000 -0.1431000 O 3.952300 0.3643000 1.218000 O -2.596100 2.593500 0.6172000 N 3.803400 2.085700 -0.2990000 N -4.234000 1.346600 -0.4072000 C 7.6000001E-03 -0.7253000 3.0300001E-02 C 2.6200000E-02 -1.045200 -1.530200 C -0.5662000 -1.975000 0.8475000 C 1.450700 -0.4495000 0.5674000 C -0.8310000 0.5603000 0.3099000 C 0.8694000 -2.278300 -1.896800 C 0.4572000 0.1059000 -2.455600 C -0.6509000 -1.757500 2.369900 C -1.932800 -2.507300 0.3842000 C 3.324500 0.9843000 0.3663000 C -2.964900 1.558900 7.1599998E-02 H -1.005500 -1.265500 -1.830000 H 0.1454000 -2.800600 0.7160000 H 1.415500 -0.2325000 1.639600 H 2.086600 -1.331100 0.4275000 H -0.8363000 0.7767000 1.384900 H -0.3666000 1.430100 -0.1692000 H 1.929900 -2.127200 -1.674600 H 0.5302000 -3.179100 -1.379800 H 0.7901000 -2.487400 -2.970000 H 1.522600 0.3334000 -2.369700 H 0.2801000 -0.1715000 -3.501900 H -0.1166000 1.018300 -2.277300 H 0.3197000 -1.530700 2.816000 H -1.354100 -0.9615000 2.631600 H -1.004800 -2.670900 2.862900 H -1.936800 -2.778700 -0.6737000 H -2.739600 -1.793600 0.5680000 H -2.186600 -3.421000 0.9352000 H 3.244900 2.564800 -0.9972000 H 4.730400 2.453600 -0.1135000 H -4.491200 0.4715000 -0.8513000 H -4.953500 2.057600 -0.3310000 %chk=000117502-Freq.chk %nprocshared=4 %mem=3GB #p freq=noraman PBEPBE/SDD 000117502 0 1 O 2.348921 0.404239 -0.219740 O -1.914925 0.535337 0.304370 O 2.520981 1.154498 2.018564 O -1.803474 2.596317 -0.857466 N 3.304455 2.419314 0.202663 N -3.839505 1.574110 -0.301395 C 0.131404 -0.861783 -0.033901 C -0.182906 -1.092117 -1.565059 C -0.412949 -2.069235 0.855183 C 1.668348 -0.835802 0.243704 C -0.433189 0.499793 0.441461 C 0.430939 -2.401772 -2.126937 C 0.225684 0.082635 -2.493900 C -0.463906 -1.741934 2.373351 C -1.801243 -2.619341 0.434144 C 2.711913 1.323771 0.787230 C -2.463848 1.663068 -0.335012 H -1.284821 -1.182249 -1.633066 H 0.318845 -2.897352 0.726343 H 1.874155 -0.937019 1.322725 H 2.170747 -1.648163 -0.304635 H -0.214302 0.668675 1.508494 H -0.015721 1.335123 -0.143130 H 1.524300 -2.307553 -2.267637 H 0.244561 -3.279957 -1.484220 H -0.001567 -2.617972 -3.121445 H 1.312930 0.269328 -2.450998 H -0.036894 -0.171553 -3.538695 H -0.293982 1.023691 -2.243339 H 0.460489 -1.272818 2.755233 H -1.306066 -1.062782 2.599636 H -0.624700 -2.672839 2.948071 H -1.803627 -3.054665 -0.579824 H -2.559933 -1.819552 0.469548 H -2.106750 -3.418409 1.136155 H 3.388348 2.480570 -0.809139 H 3.611952 3.183168 0.797441 H -4.295808 0.791113 0.159814 H -4.384856 2.314819 -0.732192