%chk=000113966.chk %nprocshared=8 %mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000113966 0 1 S 1.707100 -0.8987000 0.4033000 N 0.2199000 -9.9500000E-02 -1.634400 N 1.242400 -2.282500 -1.784300 N 5.730400 -1.009800 0.8695000 C -0.9801000 1.134300 9.1399997E-02 C -1.945400 6.7599997E-02 0.2452000 C 6.6600002E-02 1.036700 -0.8276000 C -1.105700 2.279300 0.8808000 C -3.106500 6.0800001E-02 -0.5277000 C -1.714700 -0.9543000 1.166100 C 0.9839000 2.079600 -0.9567000 C -0.1884000 3.322100 0.7517000 C 0.8565000 3.222400 -0.1669000 C -4.037100 -0.9677000 -0.3796000 C -2.645200 -1.982900 1.314200 C -3.806400 -1.989600 0.5413000 C 3.456800 -1.052100 -2.0400001E-02 C 0.9461000 -1.081400 -1.189700 C 4.319800 -0.8844000 1.223900 H -1.913500 2.375400 1.602700 H -3.301700 0.8495000 -1.250500 H -0.8397000 -0.9527000 1.808600 H 1.801000 2.014100 -1.670600 H -0.2875000 4.211900 1.366600 H 1.570600 4.034400 -0.2675000 H -4.941400 -0.9728000 -0.9811000 H -2.470100 -2.773800 2.037700 H -4.531900 -2.789300 0.6581000 H 3.642700 -2.033500 -0.4692000 H 3.705200 -0.2878000 -0.7654000 H 4.155300 9.7700000E-02 1.682400 H 4.077800 -1.650600 1.969000 H 6.302100 -0.8468000 1.697300 H 5.982200 -0.2827000 0.2010000 H 0.8787000 -2.515500 -2.701900 H 1.797800 -2.987100 -1.312200 %chk=000113966-Freq.chk %nprocshared=8 %mem=21GB #p freq=noraman PBEPBE/SDD 000113966 0 1 S 1.653419 -2.236797 -0.557252 N 0.437511 -0.037732 -1.971192 N 0.335502 -2.175139 -2.905972 N 4.139584 0.453378 1.554079 C -0.294587 0.874217 0.240677 C -1.317977 -0.188164 0.480849 C 0.508459 0.933154 -0.951062 C -0.137916 1.909663 1.203048 C -2.223938 -0.584155 -0.541668 C -1.456452 -0.778155 1.766661 C 1.368223 2.048525 -1.158303 C 0.753437 2.985647 1.011768 C 1.500885 3.061083 -0.188213 C -3.232385 -1.536939 -0.284835 C -2.462740 -1.734322 2.023700 C -3.356979 -2.119384 0.998542 C 3.097312 -1.031596 -0.191004 C 0.728499 -1.300259 -1.913494 C 3.073595 -0.518135 1.269854 H -0.760012 1.879095 2.105040 H -2.140372 -0.129332 -1.534493 H -0.753529 -0.503695 2.562092 H 1.931788 2.091855 -2.096695 H 0.842353 3.767426 1.773466 H 2.171864 3.908162 -0.371676 H -3.926906 -1.819932 -1.084356 H -2.543793 -2.183482 3.020177 H -4.138290 -2.862030 1.196004 H 4.022133 -1.595412 -0.407242 H 3.010963 -0.196599 -0.903502 H 2.099639 -0.041488 1.470986 H 3.165671 -1.372499 1.966601 H 5.097463 0.102920 1.475566 H 4.005697 1.374683 1.129774 H -0.298846 -1.842372 -3.630867 H 0.728326 -3.111890 -2.951958