%chk=000163958.chk %nprocshared=8 %mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000163958 0 1 O -5.200700 0.9628000 -0.8540000 O 0.3624000 -1.583700 -2.010500 O 2.418500 -1.958300 2.133600 O -2.706900 1.863300 -1.6300000E-02 N -2.2700001E-02 -2.881400 -0.1218000 N 1.706400 -1.451900 -6.6100001E-02 N -2.507900 -1.577200 -0.7642000 N -1.905700 -0.1992000 2.813300 C -1.185400 -3.623600 -0.5620000 C 0.5126000 -3.052100 1.198700 C -2.472900 -2.909700 -0.1771000 C 0.6712000 -1.927800 -0.8758000 C 1.668400 -2.079300 1.173000 C -3.730900 -0.8773000 -0.3953000 C -4.009200 0.3167000 -1.311600 C 2.664100 -0.4619000 -0.4558000 C -2.877100 1.341400 -1.330600 C 3.949700 -0.4842000 8.5299999E-02 C 2.312200 0.5248000 -1.377100 C 4.883100 0.4802000 -0.2945000 C 3.245800 1.489000 -1.756900 C 4.531300 1.466700 -1.215600 C -1.440700 2.250400 0.3327000 C -0.7761000 1.663500 1.409600 C -0.8156000 3.251700 -0.4107000 C 0.5134000 2.077800 1.742900 C 0.4740000 3.665700 -7.7399999E-02 C 1.138400 3.078800 0.9993000 C -1.399900 0.6349000 2.184700 H -1.132900 -3.734000 -1.651700 H -1.149500 -4.626100 -0.1224000 H -0.2232000 -2.762600 1.951400 H 0.8677000 -4.076300 1.331900 H -2.539000 -2.837700 0.9151000 H -3.323000 -3.507700 -0.5261000 H -3.693800 -0.5568000 0.6509000 H -4.598400 -1.547500 -0.4670000 H -2.449400 -1.658300 -1.779200 H -4.197200 -3.8100000E-02 -2.332000 H -1.951600 0.8913000 -1.711100 H -3.150200 2.176300 -1.986600 H 4.272900 -1.254600 0.7777000 H 1.312600 0.5990000 -1.792700 H -5.387100 1.697900 -1.462600 H 5.886300 0.4591000 0.1210000 H 2.969400 2.262900 -2.467000 H 5.257700 2.218100 -1.510800 H -1.322700 3.724600 -1.247200 H 1.046500 1.628500 2.577600 H 0.9610000 4.445100 -0.6560000 H 2.143400 3.399900 1.257500 %chk=000163958-Freq.chk %nprocshared=4 %mem=3GB #p freq=noraman PBEPBE/SDD 000163958 0 1 O -4.669042 1.227633 -1.479249 O 0.542694 -2.329958 -2.255145 O 2.073561 -0.527753 1.861084 O -2.214690 1.129338 0.308515 N -0.001646 -2.759401 0.004909 N 1.563276 -1.149021 -0.398605 N -2.547253 -1.801542 -1.131147 N -2.940100 -0.186862 3.456853 C -1.138175 -3.648596 -0.251795 C 0.318001 -2.196846 1.316853 C -2.504256 -2.924267 -0.180577 C 0.662923 -2.113991 -1.022161 C 1.427100 -1.185219 1.010394 C -3.708079 -0.901334 -1.009068 C -3.438230 0.453365 -1.691245 C 2.455735 -0.287575 -1.130962 C -2.178666 1.154741 -1.160526 C 3.642596 0.188983 -0.515495 C 2.141730 0.102527 -2.459478 C 4.501429 1.051753 -1.229214 C 3.016709 0.958526 -3.161261 C 4.197873 1.441756 -2.553292 C -1.149353 1.685268 1.008168 C -1.145380 1.434920 2.417293 C -0.111782 2.453094 0.428317 C -0.122931 1.995970 3.226089 C 0.899394 2.995039 1.251312 C 0.893322 2.781344 2.648118 C -2.139822 0.568924 2.986203 H -0.988381 -4.074839 -1.260507 H -1.122473 -4.481528 0.475664 H -0.541778 -1.670022 1.775060 H 0.680395 -2.959545 2.030042 H -2.670759 -2.518217 0.835998 H -3.297743 -3.695518 -0.346267 H -3.886732 -0.702453 0.061488 H -4.651827 -1.311646 -1.434624 H -2.357526 -2.101783 -2.096728 H -3.265408 0.302317 -2.783508 H -1.279442 0.611837 -1.511082 H -2.142130 2.205117 -1.521635 H 3.877186 -0.096243 0.511357 H 1.247015 -0.291506 -2.945191 H -4.576097 2.124431 -1.889365 H 5.415528 1.413376 -0.745369 H 2.772585 1.244084 -4.190623 H 4.872888 2.105912 -3.103921 H -0.077495 2.623536 -0.650987 H -0.126827 1.789811 4.300806 H 1.704285 3.577364 0.790307 H 1.687097 3.197797 3.274698