%chk=000124839.chk %nprocshared=8 %mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000124839 0 1 S -1.128500 8.4600002E-02 -2.198900 O 2.365900 1.531300 1.910000 O 2.464600 -1.425500 2.767900 O 1.221500 3.544000 -0.4724000 O -0.8999000 2.667200 -0.3362000 N 2.211000 1.040400 -0.3938000 N -3.159600 -0.5275000 0.4222000 N -4.764600 0.5632000 1.732500 C 2.669500 -0.2878000 -0.8560000 C 3.084500 -0.5528000 0.6173000 C 1.425100 -0.9165000 -1.514700 C 2.546300 0.8637000 0.9163000 C 0.4445000 0.2415000 -1.520700 C 0.9521000 1.290800 -0.8598000 C 2.379900 -1.661000 1.362000 C 1.786000 -1.428100 -2.907600 C -1.734100 -1.366900 -1.268000 C -3.183200 -1.685400 -1.626800 C 2.976800 -3.032000 1.060600 C -1.819000 -1.071700 0.2324000 C 0.3059000 2.558600 -0.5301000 C -4.001600 -0.7405000 -0.7472000 C -3.572800 8.6700000E-02 1.547400 C -2.570300 0.2235000 2.663800 H 3.532500 -0.1818000 -1.527600 H 4.174600 -0.5888000 0.7539000 H 1.041400 -1.754300 -0.9301000 H 1.308900 -1.686000 1.140200 H 2.133100 -0.6174000 -3.558500 H 2.590800 -2.168900 -2.846100 H 0.9285000 -1.907100 -3.391400 H -1.090500 -2.224200 -1.484600 H -3.404500 -2.721300 -1.338100 H -3.422400 -1.585400 -2.690200 H -1.743300 -2.013600 0.7898000 H -1.032600 -0.4075000 0.5986000 H 4.029800 -3.071400 1.360700 H 2.455700 -3.810200 1.627900 H 2.915200 -3.269500 -5.5000000E-03 H -4.183900 0.2122000 -1.256400 H -4.964700 -1.190700 -0.4849000 H 1.941400 -0.6309000 2.968000 H 0.8187000 4.410300 -0.2498000 H -3.036100 0.6204000 3.570600 H -2.137200 -0.7503000 2.909900 H -1.775500 0.9123000 2.362200 H -4.856900 0.9887000 2.659900 %chk=000124839-Freq.chk %nprocshared=8 %mem=21GB #p freq=noraman PBEPBE/SDD 000124839 0 1 S -1.191037 -0.019911 -1.690041 O 3.170764 0.858583 2.288192 O 4.451896 -1.964130 2.278159 O 1.119270 3.321093 0.568360 O -0.913106 2.223428 0.826615 N 2.392210 0.897884 -0.038194 N -3.895386 -0.343395 0.303035 N -5.829680 0.939111 0.371982 C 2.872921 -0.263637 -0.888225 C 3.837366 -0.661632 0.296561 C 1.562658 -1.017364 -1.275399 C 3.165972 0.496274 1.093715 C 0.474404 0.052143 -0.972822 C 0.983595 1.082514 -0.210476 C 3.690023 -2.020001 1.023261 C 1.573077 -1.533345 -2.727059 C -1.975587 -1.400815 -0.583935 C -3.219206 -1.965181 -1.309067 C 4.255711 -3.193304 0.219121 C -2.552601 -0.792330 0.711183 C 0.274188 2.221260 0.424641 C -4.352649 -0.967841 -0.960814 C -4.657308 0.644053 0.913313 C -4.037308 1.302100 2.144284 H 3.401741 0.081423 -1.793216 H 4.904289 -0.492715 0.070650 H 1.377612 -1.880294 -0.598017 H 2.613745 -2.199726 1.247353 H 1.761798 -0.706635 -3.435584 H 2.363741 -2.294257 -2.860743 H 0.602832 -1.985778 -2.993782 H -1.182708 -2.145104 -0.407173 H -3.441507 -2.963797 -0.887140 H -3.071697 -2.082243 -2.395175 H -2.597348 -1.583661 1.495279 H -1.937227 0.041131 1.087431 H 5.325067 -3.025788 0.002145 H 4.166675 -4.123441 0.805474 H 3.712548 -3.323105 -0.734592 H -4.492295 -0.185370 -1.731102 H -5.333971 -1.455678 -0.823809 H 4.164990 -1.161746 2.794537 H 0.636777 4.044450 1.053648 H -4.765376 1.987055 2.608523 H -3.738985 0.553481 2.901917 H -3.137041 1.880195 1.865887 H -6.310847 1.690448 0.899795