%chk=000113391.chk %nprocshared=12 %mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000113391 1 1 N -3.485800 0.5021000 9.9999997E-05 N -4.719900 1.262200 7.9999998E-04 N -1.127900 0.8482000 -2.4000001E-03 N -0.2571000 1.773700 -3.8999999E-03 N 4.962200 -0.2525000 -4.6000001E-03 C -3.456000 -0.9663000 1.9000000E-03 C -2.805300 -1.534500 1.274100 C -2.806300 -1.537900 -1.269300 C -2.814100 -3.062100 1.267700 C -2.815100 -3.065300 -1.258900 C -2.167000 -3.624300 4.9999999E-03 C -2.386600 1.337700 -1.4000000E-03 C -4.316100 2.580400 -3.9999999E-04 C -2.874900 2.651900 -1.7000000E-03 C -6.054900 0.7574000 2.3000001E-03 C 1.053100 1.264900 -4.8000002E-03 C 3.647300 0.2579000 -4.6999999E-03 C 6.037800 0.4903000 -0.6307000 C 5.257400 -1.519700 0.6339000 C 1.696100 1.013700 -1.212700 C 1.697200 1.016300 1.203300 C 2.996400 0.5089000 -1.212800 C 2.997500 0.5115000 1.203400 C 6.663900 1.435300 0.3398000 C 5.078400 -2.649900 -0.3240000 H -4.504300 -1.285000 2.7000001E-03 H -3.338800 -1.170200 2.160600 H -1.768600 -1.195000 1.375600 H -1.769700 -1.198700 -1.372500 H -3.340500 -1.175700 -2.156400 H -3.848300 -3.420800 1.338600 H -2.285300 -3.437000 2.151300 H -2.287100 -3.442600 -2.141900 H -3.849300 -3.424300 -1.328000 H -1.097400 -3.380700 4.1999999E-03 H -2.245900 -4.717200 6.3999998E-03 H -5.019900 3.400000 -3.0000001E-04 H -2.283400 3.557000 -2.7999999E-03 H -6.774900 1.580700 2.2000000E-03 H -6.216500 0.1494000 -0.8918000 H -6.215100 0.1510000 0.8977000 H 6.801800 -0.2029000 -1.003600 H 5.686400 1.042800 -1.510000 H 6.290600 -1.520600 1.002600 H 4.629300 -1.681700 1.517600 H 1.195400 1.204500 -2.158100 H 1.199100 1.213900 2.148700 H 3.483500 0.3067000 -2.163200 H 3.493200 0.3328000 2.154100 H 5.942700 2.176000 0.7020000 H 7.063400 0.9105000 1.214100 H 7.490500 1.978000 -0.1301000 H 4.044800 -2.714400 -0.6810000 H 5.723600 -2.540300 -1.202300 H 5.325200 -3.603100 0.1546000 %chk=000113391-Freq.chk %nprocshared=4 %mem=7GB #p freq=noraman PBEPBE/SDD 000113391 1 1 N -3.574378 0.269457 0.513380 N -4.686560 0.930265 1.054910 N -1.179060 0.383862 0.658222 N -0.201189 1.087068 1.249602 N 5.191780 -0.264361 0.327870 C -3.685682 -0.830889 -0.495845 C -3.055520 -2.146967 0.027577 C -3.085266 -0.394052 -1.857507 C -3.229419 -3.265682 -1.029483 C -3.259049 -1.526782 -2.898007 C -2.638826 -2.852521 -2.398599 C -2.429659 0.858213 1.040278 C -4.234248 1.910757 1.912052 C -2.839946 1.898043 1.931235 C -6.073647 0.581261 0.726767 C 1.093300 0.689810 0.957168 C 3.866722 0.050645 0.530592 C 5.616441 -1.453565 -0.458761 C 6.293711 0.560164 0.893662 C 1.472268 -0.402485 0.101498 C 2.134189 1.452241 1.583373 C 2.809672 -0.711539 -0.105154 C 3.476285 1.150228 1.382181 C 5.734142 -1.169035 -1.972267 C 6.675190 0.152829 2.333963 H -4.769067 -1.007669 -0.638565 H -3.529627 -2.438533 0.983961 H -1.983042 -1.970925 0.225197 H -2.012018 -0.172406 -1.713094 H -3.575746 0.534176 -2.207641 H -4.306962 -3.501575 -1.151568 H -2.745136 -4.189093 -0.662059 H -2.794074 -1.217693 -3.852120 H -4.337690 -1.681869 -3.107830 H -1.540183 -2.732137 -2.304716 H -2.810620 -3.653829 -3.140629 H -4.940343 2.542454 2.446275 H -2.170324 2.536029 2.497295 H -6.724260 1.261715 1.296723 H -6.280668 0.721340 -0.347588 H -6.309149 -0.454961 1.022787 H 6.597394 -1.771353 -0.062694 H 4.921086 -2.289219 -0.267867 H 7.166398 0.438099 0.227811 H 6.014378 1.626836 0.846887 H 0.685423 -0.983690 -0.388751 H 1.838878 2.279889 2.236192 H 3.061054 -1.537581 -0.774606 H 4.232756 1.747701 1.895026 H 4.763813 -0.871812 -2.406238 H 6.457673 -0.358539 -2.169692 H 6.086370 -2.074029 -2.498335 H 5.827808 0.280084 3.029433 H 6.996501 -0.902832 2.377367 H 7.512923 0.777458 2.691334