%chk=000047190.chk %nprocshared=8 %mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000047190 0 1 O -0.6977000 -2.051600 -0.5679000 N 1.284400 -3.5500001E-02 0.1406000 N 0.9636000 -1.105800 2.268200 C 3.285300 1.250100 -0.5277000 C -0.7904000 -1.179100 0.5471000 C 2.614100 0.4096000 0.5647000 C 0.6065000 -0.7286000 0.9924000 C -1.661500 9.9999998E-03 0.2082000 C 2.460100 2.488100 -0.8815000 C 4.712100 1.646200 -0.1459000 C -2.431300 0.5897000 1.202400 C -1.670700 0.4943000 -1.088800 C 0.1160000 -3.182400 -0.2823000 C -3.234600 1.686500 0.8900000 C -2.474000 1.591200 -1.401000 C -3.255800 2.187200 -0.4115000 C 0.1739000 -4.070100 -1.507200 H 3.347400 0.6340000 -1.434900 H -1.276500 -1.738000 1.358200 H 3.245300 -0.4626000 0.7770000 H 2.539100 1.009700 1.480600 H 2.326900 3.136000 -8.3999997E-03 H 2.955000 3.073600 -1.663800 H 1.468400 2.214400 -1.255600 H 4.720600 2.275600 0.7503000 H 5.193200 2.202800 -0.9569000 H 5.319900 0.7583000 5.7399999E-02 H -2.419500 0.2086000 2.219400 H -1.062700 5.2800000E-02 -1.872800 H 1.141400 -2.889400 -3.7000000E-02 H -0.3078000 -3.742900 0.5585000 H 0.3423000 -1.650000 2.857600 H 1.862000 -0.8594000 2.668200 H -3.842700 2.151200 1.660600 H -2.488700 1.983000 -2.413900 H -3.880500 3.041800 -0.6545000 H 0.7890000 -4.955000 -1.321000 H -0.8314000 -4.393600 -1.796500 H 0.5899000 -3.523500 -2.360100 %chk=000047190-Freq.chk %nprocshared=8 %mem=31GB #p freq=noraman PBEPBE/SDD 000047190 0 1 O -1.139776 -0.941515 -1.802034 N 1.606466 -0.008074 0.356586 N 0.473964 1.241624 -1.387822 C 3.801248 0.525917 1.403516 C -0.577850 -0.772517 -0.454033 C 2.712008 0.977611 0.401949 C 0.617913 0.200315 -0.478494 C -1.690176 -0.272243 0.474117 C 4.421488 -0.818101 0.963716 C 4.877051 1.622310 1.568476 C -1.390410 -0.028567 1.838782 C -3.007964 -0.064339 0.002590 C -0.291623 -1.779753 -2.674019 C -2.398423 0.420390 2.719129 C -4.015028 0.388845 0.886867 C -3.715375 0.632623 2.246331 C -0.983287 -1.871611 -4.032979 H 3.294165 0.368195 2.377042 H -0.182923 -1.737234 -0.074025 H 2.335048 1.982445 0.708133 H 3.186484 1.104148 -0.603163 H 4.973745 -0.700178 0.009811 H 5.131329 -1.199080 1.721309 H 3.626497 -1.569097 0.813866 H 5.388624 1.819658 0.605770 H 5.647455 1.312873 2.298409 H 4.437611 2.574998 1.921878 H -0.365435 -0.183148 2.195732 H -3.232410 -0.268067 -1.047930 H 0.717209 -1.324446 -2.765759 H -0.178016 -2.783401 -2.211960 H -0.340605 1.237116 -2.001617 H 1.153382 1.994622 -1.450208 H -2.157798 0.604012 3.772621 H -5.033487 0.547400 0.513472 H -4.497593 0.981358 2.930353 H -0.394432 -2.505867 -4.720370 H -1.989975 -2.311234 -3.926497 H -1.088499 -0.870793 -4.487344