%chk=000028185.chk %nprocshared=8 %mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000028185 0 1 O 3.030200 2.422000 -0.3327000 O 4.471400 0.7231000 0.5845000 N -1.189600 -1.973900 -0.5627000 C -2.436200 0.9680000 -0.1940000 C -3.244000 -2.5599999E-02 0.6524000 C -3.546000 1.855100 -0.7746000 C -4.367600 0.8024000 1.271500 C -4.562300 2.009700 0.3545000 C -1.647700 0.2580000 -1.296400 C -1.467000 1.784300 0.6767000 C -0.6799000 -0.7332000 -0.7207000 C 0.6215000 -0.3605000 -0.3920000 C 1.468400 -1.365500 0.1488000 C 1.100300 0.9485000 -0.5784000 C -0.3564000 -2.902500 -4.6100002E-02 C 0.9583000 -2.656400 0.3203000 C 2.792300 -1.046600 0.4988000 C 2.405400 1.217900 -0.2215000 C 3.227200 0.2489000 0.3016000 C -0.9170000 -4.274700 0.1298000 C 4.339100 2.101100 0.1804000 H -2.651800 -0.5246000 1.426800 H -3.693300 -0.8031000 2.1100000E-02 H -4.032300 1.360200 -1.625000 H -3.178700 2.824700 -1.126900 H -4.089000 1.138300 2.277000 H -5.286100 0.2146000 1.368500 H -5.583600 2.060200 -3.7000000E-02 H -4.382100 2.936200 0.9115000 H -1.168500 0.9684000 -1.978500 H -2.344900 -0.2942000 -1.943700 H -0.9493000 2.556100 0.1023000 H -2.024500 2.342400 1.440300 H -0.7701000 1.172100 1.252700 H 0.5382000 1.739600 -1.054500 H 1.575100 -3.451200 0.7308000 H 3.462400 -1.793400 0.9140000 H -1.961000 -4.318200 -0.1981000 H -0.3469000 -4.997600 -0.4622000 H -0.8823000 -4.567900 1.183800 H 4.543700 2.741900 1.045700 H 5.082300 2.311800 -0.5971000 %chk=000028185-Freq.chk %nprocshared=8 %mem=31GB #p freq=noraman PBEPBE/SDD 000028185 0 1 O 3.377185 2.403155 -0.447102 O 4.797753 0.651403 0.373185 N -1.104754 -1.912932 -0.443092 C -2.573427 0.988796 -0.084017 C -3.491256 -0.054779 0.622254 C -3.629200 1.903726 -0.780362 C -4.711667 0.757590 1.146566 C -4.805079 2.029713 0.232660 C -1.632092 0.346331 -1.159298 C -1.766283 1.799734 0.961947 C -0.618771 -0.659225 -0.632461 C 0.761990 -0.320965 -0.365012 C 1.631443 -1.378783 0.131111 C 1.301948 1.000751 -0.582329 C -0.280253 -2.911977 0.039812 C 1.070679 -2.675759 0.330223 C 3.022537 -1.117062 0.408916 C 2.638596 1.202489 -0.306400 C 3.487103 0.162083 0.181916 C -0.916442 -4.275480 0.227195 C 4.763569 2.084487 -0.023732 H -2.965640 -0.605097 1.422329 H -3.813086 -0.810048 -0.118706 H -3.980176 1.404912 -1.705861 H -3.210303 2.885163 -1.072778 H -4.565304 1.051178 2.202506 H -5.637593 0.155804 1.110435 H -5.777622 2.093983 -0.287671 H -4.705759 2.950432 0.836274 H -1.130504 1.158096 -1.719295 H -2.274205 -0.196350 -1.878130 H -1.201073 2.623133 0.484784 H -2.438179 2.250928 1.714375 H -1.045302 1.156495 1.497911 H 0.677498 1.815921 -0.949707 H 1.702702 -3.488874 0.704397 H 3.676031 -1.910391 0.781267 H -1.978045 -4.225410 -0.060387 H -0.418731 -5.043467 -0.394163 H -0.850972 -4.611479 1.279080 H 5.025074 2.703587 0.851206 H 5.445311 2.234588 -0.878147