18 WFPPP XYZ 2011.11.29 C -1.78950 -1.16060 0.00000 C -2.61090 -0.04280 0.00000 C -1.78960 1.07500 0.00000 C 0.63000 1.54470 0.00000 C 1.99420 1.22300 0.00000 C 2.59990 -0.04210 0.00000 C 1.99450 -1.30750 0.00000 C 0.63050 -1.62980 0.00000 C -0.45500 -0.74260 0.00000 C -0.45500 0.65710 0.00000 H -2.11850 -2.12930 0.00000 H -3.63400 -0.04270 0.00000 H -2.11850 2.04370 0.00000 H 0.40530 2.54350 0.00000 H 2.63490 2.02220 0.00000 H 3.62510 -0.04210 0.00000 H 2.63530 -2.10640 0.00000 H 0.40650 -2.62880 0.00000 10 5 5 5 AZULEN 0 0 1 6 -1.78950 -1.16060 0.00000 1 2 6 -2.61090 -0.04280 0.00000 1 3 6 -1.78960 1.07500 0.00000 1 4 6 0.63000 1.54470 0.00000 1 5 6 1.99420 1.22300 0.00000 1 6 6 2.59990 -0.04210 0.00000 1 7 6 1.99450 -1.30750 0.00000 1 8 6 0.63050 -1.62980 0.00000 1 9 6 -0.45500 -0.74260 0.00000 1 10 6 -0.45500 0.65710 0.00000 1 WFPPP 1 -14.06805 2 0.2464 0.2098 0.2464 0.3428 0.3150 0.3073 0.3150 0.3428 0.3915 0.3915 WFPPP 2 -12.55689 2 -0.3309 -0.3694 -0.3309 0.0765 0.3673 0.4902 0.3673 0.0766 -0.2477 -0.2477 WFPPP 3 -11.91217 2 0.1961 0.0000 -0.1961 -0.4855 -0.3722 0.0000 0.3722 0.4855 0.2954 -0.2954 WFPPP 4 -9.89884 2 -0.2732 -0.5667 -0.2733 0.2766 -0.1263 -0.3636 -0.1263 0.2766 0.3259 0.3260 WFPPP 5 -8.94592 2 -0.5129 0.0000 0.5128 -0.1333 -0.3463 -0.0001 0.3463 0.1334 -0.3151 0.3151 WFPPP 6 -3.24172 0 0.0481 -0.3287 0.0482 -0.4275 -0.1340 0.4993 -0.1340 -0.4274 0.3439 0.3440 WFPPP 7 -2.41992 0 -0.3305 0.0000 0.3304 -0.3752 0.4637 -0.0001 -0.4638 0.3753 0.1869 -0.1869 WFPPP 8 0.40183 0 -0.2542 0.3620 -0.2542 0.2515 -0.4306 0.4923 -0.4306 0.2515 -0.0040 -0.0040 WFPPP 9 1.23140 0 -0.4338 0.5093 -0.4339 -0.2327 0.2157 -0.2033 0.2157 -0.2326 0.2465 0.2467 WFPPP 10 1.43679 0 0.2990 -0.0001 -0.2989 -0.3251 0.1626 0.0000 -0.1627 0.3251 -0.5278 0.5277 ----- pi-Ladungen und Bindungsordnungen Grundzustand Singulettzustand Nr. 0 1 -0.093 1 - 2 0.657 1 - 9 0.618 2 -0.003 2 - 3 0.658 3 -0.093 3 - 10 0.618 4 0.093 4 - 5 0.656 4 - 10 0.614 5 -0.017 5 - 6 0.646 6 0.066 6 - 7 0.645 7 -0.017 7 - 8 0.656 8 0.093 8 - 9 0.614 9 -0.015 9 - 10 0.269 10 -0.015 ----- pi-Ladungen und Bindungsordnungen Angeregter Singulettzustand Nr. 1 1 0.155 1 - 2 0.638 1 - 9 0.470 2 -0.094 2 - 3 0.638 3 0.155 3 - 10 0.470 4 -0.088 4 - 5 0.658 4 - 10 0.495 5 0.065 5 - 6 0.599 6 -0.122 6 - 7 0.599 7 0.066 7 - 8 0.658 8 -0.087 8 - 9 0.495 9 -0.025 9 - 10 0.473 10 -0.025 Aenderungen E-Dichten und Bindungsordungen Grundzustand > Angeregter Zustand Nr. 1 1 0.247 1 - 2 -0.019 1 - 9 -0.148 2 -0.091 2 - 3 -0.019 3 0.247 3 - 10 -0.148 4 -0.181 4 - 5 0.002 4 - 10 -0.119 5 0.083 5 - 6 -0.047 6 -0.188 6 - 7 -0.047 7 0.083 7 - 8 0.002 8 -0.181 8 - 9 -0.118 9 -0.010 9 - 10 0.205 10 -0.010 ----- pi-Ladungen und Bindungsordnungen Angeregter Singulettzustand Nr. 2 1 0.036 1 - 2 0.578 1 - 9 0.543 2 0.107 2 - 3 0.578 3 0.036 3 - 10 0.543 4 -0.037 4 - 5 0.575 4 - 10 0.553 5 -0.078 5 - 6 0.602 6 0.017 6 - 7 0.602 7 -0.078 7 - 8 0.575 8 -0.037 8 - 9 0.553 9 0.017 9 - 10 0.324 10 0.017 Aenderungen E-Dichten und Bindungsordungen Grundzustand > Angeregter Zustand Nr. 2 1 0.129 1 - 2 -0.079 1 - 9 -0.075 2 0.110 2 - 3 -0.079 3 0.129 3 - 10 -0.074 4 -0.130 4 - 5 -0.081 4 - 10 -0.061 5 -0.061 5 - 6 -0.043 6 -0.049 6 - 7 -0.043 7 -0.061 7 - 8 -0.081 8 -0.130 8 - 9 -0.061 9 0.032 9 - 10 0.056 10 0.032 ----- pi-Ladungen und Bindungsordnungen Angeregter Singulettzustand Nr. 3 1 -0.095 1 - 2 0.565 1 - 9 0.593 2 0.194 2 - 3 0.566 3 -0.096 3 - 10 0.593 4 0.031 4 - 5 0.548 4 - 10 0.517 5 -0.157 5 - 6 0.581 6 0.130 6 - 7 0.581 7 -0.157 7 - 8 0.548 8 0.031 8 - 9 0.516 9 0.059 9 - 10 0.219 10 0.059 Aenderungen E-Dichten und Bindungsordungen Grundzustand > Angeregter Zustand Nr. 3 1 -0.003 1 - 2 -0.092 1 - 9 -0.025 2 0.197 2 - 3 -0.092 3 -0.003 3 - 10 -0.025 4 -0.062 4 - 5 -0.108 4 - 10 -0.097 5 -0.140 5 - 6 -0.064 6 0.064 6 - 7 -0.064 7 -0.140 7 - 8 -0.108 8 -0.062 8 - 9 -0.097 9 0.074 9 - 10 -0.049 10 0.074 ----- pi-Ladungen und Bindungsordnungen Angeregter Singulettzustand Nr. 4 1 0.029 1 - 2 0.579 1 - 9 0.543 2 0.116 2 - 3 0.579 3 0.029 3 - 10 0.543 4 -0.035 4 - 5 0.619 4 - 10 0.514 5 -0.083 5 - 6 0.591 6 0.019 6 - 7 0.591 7 -0.083 7 - 8 0.619 8 -0.036 8 - 9 0.514 9 0.022 9 - 10 0.325 10 0.022 Aenderungen E-Dichten und Bindungsordungen Grundzustand > Angeregter Zustand Nr. 4 1 0.121 1 - 2 -0.079 1 - 9 -0.075 2 0.119 2 - 3 -0.079 3 0.121 3 - 10 -0.075 4 -0.129 4 - 5 -0.037 4 - 10 -0.100 5 -0.066 5 - 6 -0.055 6 -0.048 6 - 7 -0.055 7 -0.066 7 - 8 -0.037 8 -0.129 8 - 9 -0.100 9 0.037 9 - 10 0.056 10 0.037