%chk=000094632.chk %nprocshared=8 %mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000094632 1 1 O 2.198300 1.674200 1.226600 N -5.360700 -0.6957000 -0.8148000 N 2.940900 -0.3995000 0.3485000 N 2.473000 -1.694700 0.2925000 N -0.2576000 6.1099999E-02 0.7370000 N -1.199700 0.3403000 1.514600 C -4.376300 0.2654000 -0.3692000 C -5.497600 -0.7027000 -2.364000 C -6.765300 -0.4011000 -0.2152000 C -5.060200 -2.178300 -0.4288000 C -3.264000 -0.1605000 0.3569000 C -4.539200 1.618800 -0.6655000 C 0.9253000 -0.3866000 1.450300 C -2.320100 0.7690000 0.7832000 C -3.589900 2.546100 -0.2360000 C 1.334800 -1.714800 0.9104000 C 2.077900 0.4770000 1.027900 C -2.477800 2.120200 0.4901000 C 4.150600 -8.4899999E-02 -0.2497000 C 0.5053000 -2.939900 1.084200 C 4.635200 1.227800 -0.2169000 C 4.900800 -1.076700 -0.8923000 C 5.853000 1.544500 -0.8187000 C 6.118700 -0.7598000 -1.493900 C 6.594800 0.5508000 -1.457100 H -5.860800 0.2745000 -2.693200 H -4.512800 -0.9203000 -2.788800 H -6.218900 -1.476700 -2.643700 H -7.107000 0.5734000 -0.5745000 H -7.455300 -1.180900 -0.5519000 H -6.675000 -0.4086000 0.8753000 H -5.868400 -2.804700 -0.8210000 H -4.114000 -2.475000 -0.8919000 H -5.037300 -2.257800 0.6625000 H -3.087500 -1.198800 0.6165000 H -5.394100 1.983000 -1.227900 H 0.8393000 -0.4185000 2.541200 H -3.716600 3.599900 -0.4663000 H -1.743400 2.849500 0.8214000 H 0.3084000 -3.096600 2.147800 H 1.026600 -3.812600 0.6824000 H -0.4448000 -2.816600 0.5580000 H 4.120400 2.051800 0.2577000 H 4.565300 -2.109300 -0.9426000 H 6.225000 2.564700 -0.7907000 H 6.696900 -1.533200 -1.991000 H 7.543100 0.7974000 -1.925500 %chk=000094632-Freq.chk %nprocshared=8 %mem=31GB #p freq=noraman PBEPBE/SDD 000094632 1 1 O 1.372956 0.588650 1.326570 N -5.944898 0.128047 0.078098 N 3.161264 -0.554871 0.207526 N 3.318203 -1.766783 -0.549164 N -0.051448 -1.199721 -0.698360 N -1.175002 -1.171787 -0.039929 C -4.635838 -0.041160 -0.700320 C -7.047968 -0.715992 -0.577585 C -6.352786 1.609754 0.074723 C -5.822276 -0.317511 1.535579 C -3.485576 -0.539975 -0.067847 C -4.616723 0.327019 -2.065892 C 1.064478 -1.628557 0.155536 C -2.285400 -0.664042 -0.811910 C -3.413544 0.191393 -2.796230 C 2.149598 -2.371699 -0.610109 C 1.851131 -0.358526 0.658326 C -2.244831 -0.297236 -2.180895 C 4.321499 0.261023 0.430750 C 1.949774 -3.651583 -1.357022 C 4.215964 1.482732 1.145164 C 5.572772 -0.174783 -0.075398 C 5.375124 2.262367 1.344015 C 6.717440 0.619964 0.134940 C 6.627848 1.840501 0.843891 H -7.194341 -0.387167 -1.615062 H -6.735158 -1.770386 -0.566193 H -7.981093 -0.584358 -0.008054 H -6.509406 1.944611 -0.959507 H -7.284069 1.722741 0.651277 H -5.542320 2.195716 0.532455 H -6.800551 -0.173177 2.018388 H -5.545624 -1.380752 1.573036 H -5.065403 0.294653 2.046230 H -3.436531 -0.837252 0.982069 H -5.502031 0.716353 -2.579196 H 0.708817 -2.176774 1.052432 H -3.398217 0.477623 -3.852227 H -1.303794 -0.394134 -2.729849 H 1.574891 -4.449978 -0.689298 H 2.897667 -3.984475 -1.807883 H 1.200423 -3.518958 -2.159947 H 3.252114 1.811322 1.539372 H 5.633875 -1.116978 -0.623518 H 5.294239 3.204363 1.896746 H 7.682589 0.282398 -0.257213 H 7.521462 2.451986 1.005388