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Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 C C C C C H C H C H H H C O O C C H H H C H H H C H H H S C H H C F F F C C H -0.436015 0.153521 -0.176321 -0.150511 -0.133271 0.140751 -0.133288 0.133340 -0.126168 0.130008 0.130732 0.129788 0.688691 -0.536670 -0.522174 0.321242 -0.447590 0.151672 0.138633 0.151705 -0.463867 0.135435 0.186370 0.142309 -0.464744 0.187094 0.135813 0.141886 0.502260 -0.621086 0.218627 0.239766 0.632616 -0.238096 -0.230844 -0.240241 0.393581 -0.473401 0.208447 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 7 9 13 14 15 16 17 21 25 29 30 33 34 35 36 37 38 C C C C C C C C O O C C C C S C C F F F C C -0.436015 0.153521 -0.035570 -0.017171 -0.003263 -0.002556 0.003620 0.688691 -0.536670 -0.522174 0.321242 -0.005580 0.000247 0.000048 0.502260 -0.162692 0.632616 -0.238096 -0.230844 -0.240241 0.393581 -0.264955 0.00000 2.0050 1.8955 1.4632 3.1231 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Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 C C C C C H C H C H H H C O O C C H H H C H H H C H H H S C H H C F F F C C H -0.426946 0.150305 -0.147234 -0.174279 -0.134847 0.136443 -0.133461 0.130561 -0.126911 0.129346 0.130102 0.129273 0.686432 -0.535677 -0.521760 0.320056 -0.447793 0.153710 0.139199 0.149767 -0.463569 0.136058 0.187197 0.140433 -0.465161 0.187043 0.136003 0.144445 0.502742 -0.620640 0.217812 0.243039 0.629551 -0.241446 -0.231776 -0.237419 0.390645 -0.469414 0.208172 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 7 9 13 14 15 16 17 21 25 29 30 33 34 35 36 37 38 C C C C C C C C O O C C C C S C C F F F C C -0.426946 0.150305 -0.010791 -0.043718 -0.005501 -0.003359 0.002362 0.686432 -0.535677 -0.521760 0.320056 -0.005117 0.000119 0.002330 0.502742 -0.159789 0.629551 -0.241446 -0.231776 -0.237419 0.390645 -0.261243 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 C C C C C H C H C H H H C O O C C H H H C H H H C H H H S C H H C F F F C C H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.00000 0.9679 -0.0349 0.2489 -0.2406 -0.4148 0.8775 -0.0726 0.9092 0.4099 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1 C 13 0.8516 -0.0914 0.5162 0.2009 0.9664 -0.1602 -0.4843 0.2401 0.8413 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2 C 13 -0.0223 -0.0408 0.9989 0.3605 0.9316 0.0461 0.9325 -0.3611 0.006 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3 C 13 -0.1336 0.0395 0.9902 -0.1192 0.9913 -0.0556 0.9838 0.1255 0.1277 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4 C 13 0.9313 -0.0117 0.3641 0.2097 0.8345 -0.5096 -0.2978 0.5509 0.7796 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5 C 13 0.7929 0.1325 0.5947 -0.5742 0.4889 0.6567 0.2037 0.8622 -0.4638 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6 H 1 0.9729 0.1753 -0.1504 0.2237 -0.5521 0.8032 -0.0578 0.8151 0.5764 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7 C 13 0.916 0.0576 0.3971 0.0655 0.9549 -0.2896 -0.3959 0.2913 0.8709 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8 H 1 0.0661 0.9934 0.0933 0.7812 0.0067 -0.6242 0.6208 -0.1141 0.7756 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 9 C 13 0.7974 0.5291 -0.2902 0.5705 -0.5041 0.6484 -0.1968 0.6826 0.7038 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10 H 1 -0.3621 0.1464 0.9206 0.8806 -0.2703 0.3893 0.3058 0.9516 -0.031 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 11 H 1 0.128 0.929 0.3473 0.9913 -0.1303 -0.0168 -0.0297 -0.3465 0.9376 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12 H 1 0.3381 0.9333 -0.1213 0.941 -0.3327 0.0623 -0.0178 0.1352 0.9907 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 13 C 13 0.0068 0.9997 -0.025 -0.3738 0.0257 0.9271 0.9275 0.003 0.3739 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 14 O 17 0.4994 0.6861 -0.529 0.8649 -0.3599 0.3498 -0.0496 0.6322 0.7732 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 15 O 17 -0.0365 0.9473 -0.3181 -0.4167 0.2749 0.8665 0.9083 0.1642 0.3847 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 16 C 13 0.2462 0.9286 -0.2776 0.9616 -0.1982 0.1897 -0.1211 0.3136 0.9418 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 17 C 13 -0.2225 -0.1088 0.9688 0.965 0.1166 0.2348 -0.1385 0.9872 0.079 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 18 H 1 0.7655 0.6232 0.1604 0.0731 -0.3318 0.9405 -0.6393 0.7082 0.2996 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 19 H 1 0.1713 0.241 0.9553 0.9303 0.2797 -0.2374 -0.3245 0.9293 -0.1763 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 20 H 1 -0.2254 0.0474 0.9731 0.9732 0.058 0.2226 -0.0458 0.9972 -0.0592 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 21 C 13 0.0455 0.9565 0.2883 0.34 -0.2862 0.8958 0.9393 0.0572 -0.3383 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 22 H 1 -0.2466 0.5856 0.7722 0.734 0.6331 -0.2457 0.6328 -0.5062 0.5859 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 23 H 1 -0.2705 0.9522 0.1419 0.9566 0.2492 0.151 -0.1084 -0.1766 0.9783 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 24 H 1 -0.1556 0.8967 0.4144 0.8196 0.3514 -0.4526 0.5514 -0.2692 0.7896 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 25 C 13 0.4811 0.4647 0.7434 0.7801 0.1599 -0.6048 -0.3999 0.8709 -0.2856 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 26 H 1 -0.4989 0.8443 -0.1954 0.015 0.2339 0.9721 0.8665 0.4821 -0.1294 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 27 H 1 -0.2783 0.9204 0.2746 0.8204 0.0791 0.5662 -0.4994 -0.3829 0.7772 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 28 H 1 -0.1573 0.7626 -0.6275 0.0443 0.6402 0.7669 0.9866 0.0928 -0.1344 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 29 S 33 0.1566 0.9773 -0.1427 -0.4149 0.1962 0.8885 0.8963 -0.08 0.4362 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 30 C 13 0.2007 0.9789 0.0376 0.1753 -0.0736 0.9818 0.9639 -0.1904 -0.1863 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 31 H 1 0.6931 -0.4501 0.563 0.6669 0.6968 -0.264 -0.2735 0.5584 0.7832 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 32 H 1 -0.1123 0.9796 -0.1665 0.7907 0.1896 0.5821 -0.6018 0.0663 0.7959 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 33 C 13 0.918 -0.0515 0.3933 0.0846 0.9941 -0.0674 -0.3875 0.0952 0.9169 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 34 F 19 0.9509 -0.0099 0.3093 -0.2982 -0.2967 0.9072 -0.0827 0.9549 0.2851 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 35 F 19 0.957 0.2872 0.0413 -0.0175 -0.0851 0.9962 -0.2897 0.9541 0.0764 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 36 F 19 0.9105 0.0919 0.4031 -0.1044 0.9945 0.0091 -0.4001 -0.0504 0.9151 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 37 C 13 -0.1267 0.0758 0.989 0.093 0.9936 -0.0642 0.9876 -0.0838 0.133 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 38 C 13 1.7349 2.1622 1.4625 3.1343 -123.5172 -135.8122 -122.0285 -1.8100 0.7369 -0.4440 3.6021 -8.6929 5.0908 -1.8100 0.7369 -0.4440 24.6505 12.3455 16.8869 23.9270 -24.7232 -10.7184 19.8546 -11.8773 -15.6354 -9.3886 -4573.3975 -2549.1543 -1366.0007 -34.5422 -69.7353 -69.9242 40.4240 -76.9057 -8.8179 -1272.4147 -1100.7322 -719.2245 12.8196 -56.6709 -26.8125 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1467.9669802 0. 0. 0. 6.623E-9 1.857E-6 2.6440074,-6.0832504,3.439243,-1.7555971,0.3623598,-1.651562 C01 [X(C16H17F3O2S1)] 0.7476488 0.7421266 0.6409842 313.23020959999985 AuxInfo=1/0/N:38,17,21,25,37,9,5,7,3,4,30,2,1,13,16,33,34,35,36,14,15,29/E:(2,3,4)(7,8)(9,10)(17,18,19)/CRV:1.2,5.2,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,20.1,22.3/rA:39C3C3C3C3C3HC3HC3HHHC3O1OCCHHHCHHHCHHHS3CHHCFFFC2C2H/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s9;s1;s13;s13;s15;s16;s17;s17;s17;s16;s21;s21;s21;s16;s25;s25;s25;s1;s29;s30;s30;s29;s33;s33;s33;s30;s37;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-C4-80 CROIX93 Rh stay or go opt free ylide proparg EM64L-G09RevB.01 UB3LYP 6-31G(d) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d) Freq 2 #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d) Freq 1/8=3,10=4,29=7,30=1,38=1,40=1/1,3 2/12=2,40=1/2 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=2/1,2,3 4/5=101/1 5/5=2,8=3,13=1,98=1/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/8=3,10=4,30=1/3 99//99 Rh stay or go opt free ylide proparg Redundant internal coordinates taken from checkpoint file: 0 1 C C C C C H C H C H H H C O O C C H H H C H H H C H H H S C H H C F F F C C H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.0229467373 0.1708816542 -0.1635546283 0.642936056 -0.0337041894 -0.5314200456 0.784135998 0.8851217279 0.4449623439 -0.3010040371 1.1496985268 0.5505322818 -1.2503879834 -1.3740950546 -2.2846739457 -3.6799718658 -4.4608067392 -4.2027739439 -5.5378809625 -4.2291970941 -3.9940259615 -5.0647758457 -3.4278840917 -3.74626239 -3.9559934309 -3.393550179 -5.0260024068 -3.6779942893 1.3290041928 2.6150289635 3.5676872703 2.6662023802 2.4692157561 3.1566744709 1.7093943941 3.3542117571 2.2416036015 1.9105125507 1.6239084215 -0.2190916027 1.2613249037 1.9798430761 1.9795635478 3.3671907375 1.4356713352 3.3672925877 1.4453358752 4.0656477803 3.9035776475 3.9027280573 5.1467054493 -0.9361025938 -2.152952755 -0.0594889508 -0.5141928634 0.800567634 1.4586995363 0.6034381418 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33 34 35 36 37 38 39 C C C C C H C H C H H H C O O C C H H H C H H H C H H H S C H H C F F F C C H 13 13 13 13 13 1 13 1 13 1 1 1 13 17 17 13 13 1 1 1 13 1 1 1 13 1 1 1 33 13 1 1 13 19 19 19 13 13 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.35182 0.36965 0.38752 0.39525 0.43368 0.44047 0.45527 0.48565 0.49484 0.50708 0.50913 0.51174 0.51603 0.52566 0.53601 0.54006 0.55271 0.55358 0.55875 0.57057 0.57876 0.59024 0.59784 0.59933 0.60419 0.60970 0.61147 0.61424 0.62132 0.62931 0.63126 0.64119 0.65643 0.66738 0.67282 0.69158 0.69814 0.70263 0.72538 0.73448 0.74197 0.74664 0.75859 0.76532 0.77489 0.79514 0.80581 0.80894 0.82440 0.83245 0.84082 0.84231 0.84890 0.85681 0.86885 0.87246 0.88217 0.89231 0.89574 0.90062 0.90640 0.91327 0.91526 0.92112 0.93047 0.93784 0.94340 0.94867 0.95950 0.96400 0.98096 0.99051 1.00144 1.01884 1.02321 1.02929 1.03106 1.04713 1.07037 1.08526 1.09561 1.11833 1.12336 1.13451 1.15016 1.15595 1.16717 1.17141 1.18665 1.18979 1.19578 1.21240 1.24908 1.25167 1.27344 1.29315 1.31058 1.33203 1.34965 1.35696 1.36165 1.37388 1.38768 1.39063 1.40185 1.40881 1.42801 1.43664 1.45387 1.45961 1.46608 1.47941 1.48964 1.50106 1.50654 1.51727 1.52113 1.53523 1.54553 1.54978 1.56781 1.60612 1.63126 1.66686 1.67592 1.71511 1.73360 1.75734 1.77061 1.78034 1.80241 1.80352 1.81232 1.81935 1.82748 1.83041 1.84134 1.84463 1.85423 1.85652 1.86823 1.86987 1.87843 1.89234 1.90517 1.90916 1.91793 1.92318 1.93429 1.93849 1.94964 1.95212 1.97027 1.98585 2.01667 2.02783 2.03119 2.05204 2.05484 2.07039 2.08395 2.10142 2.11545 2.12225 2.13009 2.15042 2.15318 2.16925 2.17898 2.18682 2.20645 2.20963 2.21771 2.23391 2.24224 2.24579 2.26621 2.27284 2.27368 2.27718 2.28336 2.28957 2.30287 2.31955 2.34569 2.37255 2.45459 2.47451 2.52845 2.56136 2.56950 2.57804 2.58844 2.60738 2.62591 2.64427 2.66206 2.68896 2.69961 2.70101 2.72004 2.73238 2.74991 2.75595 2.75961 2.77399 2.78100 2.78562 2.87870 2.89767 3.00910 3.01752 3.03250 3.05276 3.07727 3.14179 3.20260 3.34584 3.41298 3.88306 4.04595 4.09042 4.10321 4.12457 4.18224 4.20051 4.22892 4.26424 4.31430 4.32574 4.33204 4.37170 4.37872 4.41714 4.49260 4.56694 4.59552 4.71167 4.72874 4.76848 5.00002 1-A. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 C C C C C H C H C H H H C O O C C H H H C H H H C H H H S C H H C F F F C C H -0.426945 0.150306 -0.147235 -0.174278 -0.134849 0.136443 -0.133460 0.130561 -0.126912 0.129346 0.130102 0.129273 0.686433 -0.535678 -0.521759 0.320056 -0.447793 0.153710 0.139199 0.149767 -0.463569 0.136058 0.187197 0.140433 -0.465161 0.187043 0.136003 0.144445 0.502741 -0.620641 0.217813 0.243039 0.629551 -0.241446 -0.231776 -0.237419 0.390644 -0.469414 0.208172 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 7 9 13 14 15 16 17 21 25 29 30 33 34 35 36 37 38 C C C C C C C C O O C C C C S C C F F F C C -0.426945 0.150306 -0.010792 -0.043717 -0.005502 -0.003358 0.002361 0.686433 -0.535678 -0.521759 0.320056 -0.005117 0.000119 0.002329 0.502741 -0.159789 0.629551 -0.241446 -0.231776 -0.237419 0.390644 -0.261242 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 C C C C C H C H C H H H C O O C C H H H C H H H C H H H S C H H C F F F C C H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.00000 0.0139 -0.0398 0.9991 0.9996 0.024 -0.0129 -0.0235 0.9989 0.0401 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1 C 13 0.1794 0.0316 0.9833 0.983 -0.0464 -0.1778 0.04 0.9984 -0.0394 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2 C 13 0.081 -0.2444 0.9663 -0.4888 0.8352 0.2522 0.8686 0.4927 0.0518 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3 C 13 -0.0214 0.9903 0.137 0.9868 0.0429 -0.1559 0.1603 -0.1318 0.9782 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4 C 13 0.0842 -0.4056 0.9102 0.9736 0.2282 0.0116 -0.2124 0.8851 0.4141 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5 C 13 -0.3502 0.8207 0.4515 0.9216 0.2157 0.3227 -0.1674 -0.5291 0.8319 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6 H 1 -0.4697 0.1175 0.875 0.8773 0.1727 0.4477 -0.0985 0.9779 -0.1842 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7 C 13 0.6847 -0.3483 -0.6402 0.7279 0.2825 0.6248 0.0368 0.8938 -0.4469 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8 H 1 -0.27 0.8341 0.4811 -0.3287 -0.5495 0.7681 0.905 0.0492 0.4225 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 9 C 13 0.0379 0.0311 0.9988 0.988 -0.1506 -0.0328 0.1494 0.9881 -0.0365 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10 H 1 0.9144 0.2226 0.3382 -0.2591 0.9636 0.0664 -0.3111 -0.1483 0.9387 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 11 H 1 0.0732 0.9961 -0.0498 0.8378 -0.0343 0.545 -0.5411 0.0816 0.837 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12 H 1 -0.4531 0.8621 -0.227 -0.1451 0.1799 0.9729 0.8796 0.4738 0.0435 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 13 C 13 -0.0122 0.9636 0.267 -0.0466 -0.2673 0.9625 0.9988 -7.0E-4 0.0482 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 14 O 17 0.9975 -0.0706 0.0046 0.0707 0.9952 -0.0674 2.0E-4 0.0676 0.9977 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 15 O 17 -0.4759 0.7462 -0.4655 0.8504 0.5254 -0.0271 -0.2244 0.4087 0.8846 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 16 C 13 0.1215 0.7665 -0.6307 0.2081 0.6016 0.7712 0.9705 -0.2249 -0.0864 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 17 C 13 0.1644 -0.2321 0.9587 0.7903 -0.5505 -0.2688 0.5902 0.8019 0.0929 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 18 H 1 0.2936 0.6914 -0.6602 -0.3319 0.7214 0.6079 0.8965 0.0406 0.4412 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 19 H 1 -0.3596 -0.0481 0.9319 0.7401 -0.623 0.2535 0.5683 0.7808 0.2596 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 20 H 1 -0.208 0.7301 0.6509 0.8725 -0.1624 0.4609 0.4422 0.6638 -0.6032 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 21 C 13 0.1719 0.8121 0.5576 -0.0776 -0.5531 0.8295 0.9821 -0.1858 -0.0321 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 22 H 1 0.2486 0.9684 -0.0218 -0.079 0.0427 0.996 0.9654 -0.2459 0.0871 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 23 H 1 -0.3614 0.3567 0.8615 0.6146 -0.6036 0.5078 0.7011 0.713 -0.0011 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 24 H 1 0.744 -0.5162 0.4243 0.6672 0.5387 -0.5144 0.037 0.6658 0.7452 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 25 C 13 0.7914 0.0898 0.6047 -0.5475 -0.336 0.7664 -0.272 0.9376 0.2167 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 26 H 1 0.7053 -0.697 0.1295 -0.4672 -0.3195 0.8244 0.5332 0.642 0.5509 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 27 H 1 0.0608 0.9973 -0.0419 0.9802 -0.0517 0.1913 -0.1886 0.0527 0.9806 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 28 H 1 -0.0058 1.0 -0.003 0.9996 0.0057 -0.0262 0.0261 0.0032 0.9997 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 29 S 33 0.0679 0.1986 0.9777 0.9857 -0.1646 -0.0351 0.1539 0.9662 -0.2069 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 30 C 13 0.782 0.5683 0.256 -0.2376 -0.1078 0.9654 -0.5762 0.8158 -0.0507 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 31 H 1 0.4119 0.3326 0.8484 0.9095 -0.2067 -0.3605 0.0554 0.9201 -0.3877 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 32 H 1 -0.0883 0.9817 -0.1688 0.9738 0.1208 0.1928 -0.2097 0.1474 0.9666 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 33 C 13 0.035 -0.0209 0.9992 0.6806 0.7326 -0.0085 0.7318 -0.6803 -0.0398 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 34 F 19 0.9906 0.0069 -0.1369 0.137 -0.0339 0.99 -0.0022 0.9994 0.0345 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 35 F 19 0.0559 0.892 0.4485 -0.0443 -0.4465 0.8937 0.9975 -0.0698 0.0145 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 36 F 19 0.946 0.0599 0.3185 -0.1273 0.9725 0.1952 -0.298 -0.2252 0.9276 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 37 C 13 -0.3196 -0.0616 0.9455 -0.0488 0.9976 0.0485 0.9463 0.0306 0.3218 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 38 C 13 1.7349 2.1622 1.4625 3.1343 -123.5172 -135.8123 -122.0285 -1.8100 0.7369 -0.4440 3.6021 -8.6930 5.0908 -1.8100 0.7369 -0.4440 24.6505 12.3453 16.8870 23.9270 -24.7231 -10.7184 19.8546 -11.8773 -15.6355 -9.3886 -4573.3982 -2549.1555 -1366.0000 -34.5422 -69.7353 -69.9242 40.4237 -76.9056 -8.8180 -1272.4148 -1100.7322 -719.2245 12.8196 -56.6709 -26.8126 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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