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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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 C Rh Rh O O O O O O O O C C C C C C C C H H H H H H H H H H H H C H H C H C H H C C C C H C H C H H H Se C O O C H H H H -0.451645 0.392469 0.501219 -0.477006 -0.497429 -0.507609 -0.508526 -0.502417 -0.496357 -0.497591 -0.497451 0.665394 0.672151 0.676821 0.674713 -0.529193 -0.535362 -0.537378 -0.535509 0.187504 0.179060 0.184624 0.184285 0.176817 0.184705 0.173589 0.182033 0.186115 0.184227 0.180168 0.176423 -0.400366 0.172131 0.190316 -0.059183 0.137380 -0.350988 0.183545 0.164260 0.031505 -0.131528 -0.164814 -0.133391 0.174448 -0.124817 0.150577 -0.122281 0.144530 0.143135 0.142291 0.390690 0.672651 -0.454562 -0.482251 -0.209733 0.151808 0.180871 0.165751 0.249180 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 35 37 40 41 42 43 45 47 51 52 53 54 55 C Rh Rh O O O O O O O O C C C C C C C C C C C C C C C C C Se C O O C -0.202465 0.392469 0.501219 -0.477006 -0.497429 -0.507609 -0.508526 -0.502417 -0.496357 -0.497591 -0.497451 0.665394 0.672151 0.676821 0.674713 0.021994 0.010445 0.004360 0.005309 -0.037919 0.078197 -0.003183 0.031505 0.042920 -0.014237 0.011139 0.018317 0.020010 0.390690 0.672651 -0.454562 -0.482251 0.288697 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 C Rh Rh O O O O O O O O C C C C C C C C H H H H H H H H H H H H C H H C H C H H C C C C H C H C H H H Se C O O C H H H 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 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1.14055 1.15044 1.15316 1.15581 1.16078 1.16449 1.17119 1.17209 1.17845 1.19258 1.20217 1.20793 1.21825 1.22054 1.23872 1.24085 1.24334 1.25757 1.27832 1.28222 1.29260 1.29871 1.31697 1.32087 1.34205 1.34817 1.35938 1.37103 1.38094 1.39042 1.39183 1.39829 1.40628 1.41878 1.42768 1.43342 1.43650 1.43912 1.44074 1.45084 1.45941 1.46508 1.48187 1.49496 1.49662 1.50294 1.52214 1.53051 1.53463 1.54526 1.54728 1.55094 1.57507 1.59006 1.60903 1.65181 1.65985 1.66923 1.67155 1.68433 1.68881 1.70766 1.73851 1.74419 1.75309 1.75459 1.76668 1.76931 1.77858 1.78241 1.78566 1.79000 1.79229 1.80472 1.80782 1.81263 1.82545 1.83412 1.84643 1.85342 1.85979 1.86945 1.87122 1.87433 1.88231 1.88436 1.88752 1.90204 1.90708 1.91929 1.93801 1.94000 1.94235 1.94824 1.94925 1.95938 1.96540 1.97109 1.97294 1.97667 1.98408 1.99519 2.00669 2.02191 2.02669 2.03574 2.04802 2.05691 2.06625 2.07160 2.08505 2.08679 2.10310 2.11236 2.11702 2.12591 2.13252 2.13555 2.13888 2.14229 2.14571 2.15277 2.15457 2.16427 2.17309 2.17941 2.18106 2.18795 2.19323 2.20948 2.21650 2.23726 2.24704 2.25022 2.25208 2.25862 2.26497 2.26544 2.27675 2.28496 2.28733 2.29695 2.30116 2.31381 2.33541 2.34562 2.35544 2.42368 2.42567 2.43041 2.44813 2.46078 2.46426 2.47056 2.47328 2.48749 2.52368 2.52956 2.55231 2.57501 2.59480 2.63413 2.65217 2.66522 2.66760 2.66893 2.67432 2.67956 2.70211 2.71246 2.73011 2.74794 2.76218 2.78127 2.78571 2.78695 2.78809 2.79338 2.83164 2.88220 2.94790 2.95174 2.95225 2.95551 2.97610 2.98038 2.98648 3.00902 3.01463 3.03018 3.07425 3.07838 3.08854 3.09480 3.09747 3.15747 3.36869 6.58869 8.06288 8.69871 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 C Rh Rh O O O O O O O O C C C C C C C C H H H H H H H H H H H H C H H C H C H H C C C C H C H C H H H Se C O O C H H H H -0.381283 0.413607 0.535906 -0.485565 -0.495141 -0.494296 -0.496079 -0.501660 -0.498713 -0.499651 -0.499706 0.672867 0.677400 0.673502 0.673670 -0.536528 -0.537742 -0.538410 -0.533388 0.199987 0.183290 0.181694 0.190868 0.180412 0.186144 0.186464 0.184596 0.183639 0.184000 0.186854 0.180270 -0.379172 0.158462 0.174892 -0.041413 0.128866 -0.344244 0.170106 0.156347 0.046983 -0.146838 -0.158956 -0.125383 0.152658 -0.121896 0.155266 -0.129650 0.139527 0.138991 0.137369 0.274327 0.652931 -0.459431 -0.479814 -0.209362 0.152529 0.177704 0.162783 0.239407 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 35 37 40 41 42 43 45 47 51 52 53 54 55 C Rh Rh O O O O O O O O C C C C C C C C C C C C C C C C C Se C O O C -0.141876 0.413607 0.535906 -0.485565 -0.495141 -0.494296 -0.496079 -0.501660 -0.498713 -0.499651 -0.499706 0.672867 0.677400 0.673502 0.673670 0.028443 0.019682 0.016290 0.017737 -0.045818 0.087453 -0.017791 0.046983 0.005820 -0.003690 0.014145 0.017095 0.007719 0.274327 0.652931 -0.459431 -0.479814 0.283654 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 C Rh Rh O O O O O O O O C C C C C C C C H H H H H H H H H H H H C H H C H C H H C C C C H C H C H H H Se C O O C H H H 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 0.000000 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 0.9515 0.2826 0.1215 -0.0509 -0.2448 0.9682 -0.3034 0.9275 0.2186 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 0.0000 0.000 0.000 0.000 -0.0707 0.9787 0.1927 0.0000 0.000 0.000 0.000 0.8641 -0.0365 0.5020 0.0000 0.000 0.000 0.000 0.6518 0.7353 0.1859 0.0000 0.000 0.000 0.000 -0.0477 -0.2049 0.9776 -0.0332 0.7511 0.6593 0.8997 0.3098 -0.3076 0.4353 -0.583 0.6861 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 O 17 0.2298 0.9727 -0.0312 0.8878 -0.2227 -0.4029 0.3988 -0.0649 0.9147 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 O 17 -0.5133 0.641 -0.5706 -0.5145 0.3023 0.8024 0.6869 0.7055 0.1747 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 O 17 -0.2093 0.0521 0.9765 0.9211 0.3456 0.179 -0.3282 0.9369 -0.1203 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 O 17 -0.1728 0.9797 -0.1019 0.8659 0.1018 -0.4898 0.4694 0.1728 0.8659 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 O 17 0.1309 0.9914 -0.0061 -0.0333 0.0105 0.9994 0.9908 -0.1307 0.0344 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 O 17 -0.3373 0.8353 -0.4341 0.9284 0.3714 -0.0066 -0.1558 0.4053 0.9008 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 O 17 0.1568 0.0296 0.9872 0.9818 0.1038 -0.159 -0.1071 0.9942 -0.0128 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 O 17 -0.1055 0.993 0.0522 -0.2431 -0.0767 0.967 0.9642 0.0894 0.2495 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 C 13 0.9413 -0.3329 0.055 -0.031 0.077 0.9965 0.336 0.9398 -0.0621 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 0.999 0.0286 0.0354 -0.0455 0.6715 0.7396 0.0027 0.7404 -0.6721 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 C 13 0.9831 0.1751 -0.0542 -0.1822 0.9653 -0.187 0.0196 0.1937 0.9809 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 C 13 0.2871 -0.6406 0.7121 0.909 0.4167 0.0084 -0.3021 0.6449 0.702 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 -0.653 0.7573 0.0033 0.7345 0.6322 0.2467 -0.1847 -0.1635 0.9691 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 0.5045 0.7907 0.3469 0.1447 -0.4735 0.8688 0.8512 -0.3881 -0.3533 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 C 13 -6.0E-4 0.3933 0.9194 0.9849 -0.159 0.0686 0.1731 0.9056 -0.3873 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 C 13 0.1267 -0.5243 0.8421 0.8968 -0.3023 -0.3231 0.4239 0.7961 0.4319 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 0.6642 -0.6433 0.3807 0.0586 0.5526 0.8314 0.7452 0.5299 -0.4047 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 H 1 0.8652 -0.4251 0.266 0.0816 0.6427 0.7617 0.4948 0.6373 -0.5908 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 -0.0926 0.973 -0.2112 0.9957 0.0888 -0.0272 0.0077 0.2128 0.9771 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 -0.3756 0.8791 -0.2934 0.4469 0.4491 0.7737 0.8119 0.1595 -0.5615 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 -0.2371 0.7272 -0.6442 0.0719 0.6744 0.7348 0.9688 0.1279 -0.2122 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 H 1 0.8789 0.4513 0.1547 -0.3653 0.4281 0.8266 -0.3068 0.783 -0.5411 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 0.3055 0.3828 0.8718 0.3212 0.8205 -0.4729 0.8964 -0.4245 -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 27 H 1 0.5057 0.7621 0.4042 -0.6341 0.0106 0.7732 -0.585 0.6473 -0.4886 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 0.7637 -0.4917 0.4183 -0.5904 -0.2698 0.7607 0.2612 0.8279 0.4963 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 H 1 0.6937 -0.5896 0.4136 -0.6474 -0.2587 0.7169 0.3157 0.7651 0.5612 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 H 1 0.7722 0.4031 0.4911 -0.4548 0.8904 -0.0157 -0.4436 -0.2112 0.871 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 0.9847 -0.1171 -0.1291 0.0653 -0.439 0.8961 0.1616 0.8908 0.4247 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 C 13 -0.1512 0.9772 0.1491 0.595 -0.0305 0.8031 0.7894 0.2101 -0.5768 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 H 1 0.0229 -0.6063 0.7949 0.9976 -0.0383 -0.0579 0.0655 0.7943 0.6039 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 H 1 0.7602 -0.5729 0.3063 0.2961 0.7253 0.6215 -0.5782 -0.3818 0.721 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 C 13 0.5339 0.6432 -0.5489 -0.0029 0.6505 0.7595 0.8456 -0.4038 0.3492 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 H 1 0.4592 0.8876 -0.0361 0.8834 -0.4605 -0.0865 0.0935 -0.0078 0.9956 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 -0.6857 0.715 -0.136 -0.1878 0.0066 0.9822 0.7032 0.699 0.1297 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 H 1 0.0111 0.7624 -0.647 0.9712 0.1459 0.1886 -0.2381 0.6304 0.7388 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 39 H 1 0.9399 0.341 -0.0179 0.1206 -0.2825 0.9517 -0.3195 0.8966 0.3066 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 40 C 13 -0.2734 0.8852 -0.3763 0.8281 0.4156 0.3761 -0.4893 0.2088 0.8467 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 41 C 13 0.2809 -0.558 0.7808 0.5955 0.7394 0.3142 0.7527 -0.3767 -0.54 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 42 C 13 0.9997 0.0063 -0.0238 0.0187 0.433 0.9012 -0.016 0.9014 -0.4328 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 43 C 13 -0.0759 0.997 -0.0162 0.8611 0.0574 -0.5052 0.5027 0.0523 0.8629 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 44 H 1 0.1526 0.9865 0.0595 0.7974 -0.0874 -0.597 0.5838 -0.1386 0.8 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 45 C 13 -0.146 0.9451 -0.2925 0.2801 0.323 0.904 0.9488 0.0501 -0.3119 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 46 H 1 -0.2238 0.9154 -0.3346 0.1862 0.3771 0.9072 0.9567 0.1407 -0.2549 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 47 C 13 -0.3656 0.8361 -0.409 0.9226 0.2673 -0.2782 0.1232 0.4791 0.8691 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 48 H 1 -0.0244 0.825 -0.5646 0.9967 -0.0239 -0.078 0.0778 0.5646 0.8217 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 49 H 1 -0.214 0.9309 -0.296 0.7121 -0.0587 -0.6997 0.6687 0.3605 0.6503 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 50 H 1 -0.06 -0.3273 0.943 0.0299 0.9437 0.3294 0.9978 -0.0479 0.0468 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 52 C 13 0.3164 0.0582 0.9468 0.9456 0.0598 -0.3197 -0.0752 0.9965 -0.0361 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 53 O 17 0.966 0.0963 0.2398 -0.2584 0.3732 0.8911 0.0036 0.9227 -0.3854 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 54 O 17 -0.1096 0.9477 0.2997 0.4669 -0.2171 0.8572 0.8775 0.2339 -0.4187 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 55 C 13 -0.1144 0.9215 0.3712 0.9149 -0.0479 0.4008 -0.3871 -0.3855 0.8376 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 56 H 1 0.1754 0.8189 0.5465 -0.0878 -0.5399 0.8371 0.9806 -0.1949 -0.0228 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 57 H 1 0.7644 -0.5229 0.3771 -0.415 0.0486 0.9085 0.4934 0.851 0.1798 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 58 H 1 4.2651 -1.8994 -1.3526 4.8609 -231.5755 -209.4080 -212.3870 -14.3468 -0.0255 -7.7114 -13.7854 8.3822 5.4032 -14.3468 -0.0255 -7.7114 -110.4554 -14.3428 -16.3196 -34.2441 5.2877 -4.9218 -54.3084 -22.7105 -44.4005 -9.9031 -9699.9661 -5944.6016 -3097.9213 -7.4775 -65.7522 -39.7725 -194.1622 -80.8444 26.6483 -2536.4960 -2032.5607 -1572.5574 -43.8662 -28.5324 -5.3145 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -4148.0969842 0. 0. 0. 7.129E-9 1.358E-6 -7.5331297,1.9655092,5.5676205,-11.100026,-0.2622101,-7.5874291 C01 [X(C20H26O10Rh2Se1)] 1.8176496 -0.5760566 -0.1471639 684.979 AuxInfo=1/0/N:55,47,43,45,41,42,1,40,52,53,54,51;32,37,35;16,12,4,8;17,13,5,11;18,14,6,9;19,15,7,10;2;3/E:(3,4)(5,6);(1,2);4*(3,4);;/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1;1.3,2.3,3.3;4*2.3,3-1,4-1;;/rA:59C3RhRhOOOOOOOOC3C3C3C3CCCCHHHHHHHHHHHHC3HHC3HC3HHC3C3C3C3HC3HC3HHHSeC3O1OCHHHH/rB:;s2;s2;s2;s2;s2;s3;s3;s3;s3;s4s8;s5s11;s6s9;s7s10;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;;s32;s32;s32;s35;s35;s37;s37;;s40;s40;s41;s41;s42;s42;s43s45;s43;s45;s47;s1s40;s1;s52;s52;s54;s55;s55;s55;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-C4-88 CROIX93 Rh stay or go A TSS opt EM64L-G09RevB.01 UB3LYP GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/GenECP Freq 2 #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/GenECP Freq 1/5=1,8=5,10=4,11=1,29=7,30=1,38=1,40=1/1,3 2/12=2,40=1/2 3/5=7,6=2,11=2,14=-4,16=1,17=8,25=1,30=1,70=2,71=2,74=-5,75=-5,82=7,116=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 1/5=1,8=5,10=4,11=1,30=1/3 99//99 Rh stay or go A TSS opt Redundant internal coordinates taken from checkpoint file: 0 1 C Rh Rh O O O O O O O O C C C C C C C C H H H H H H H H H H H H C H H C H C H H C C C C H C H C H H H Se C O O C H H H 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.6194002245 -0.6392315341 -2.7983895683 -1.3477355869 -1.3765201719 -0.0575378037 -0.0795164713 -3.3932733801 -2.0870210275 -2.1161398129 -3.4078952812 -2.549861502 -2.5817529078 -0.8923135369 -0.9240845476 -3.0000197388 -3.0784989954 -0.4272588071 -0.4581452627 -2.6046370741 -4.0893598167 -2.594103735 -3.2025275201 -2.3392074611 -4.0362073602 0.6621888777 -0.7607728306 -0.8770360246 -0.1065368475 -1.2888239404 0.3659162988 4.7482298881 5.5026274676 4.4791065588 4.529314793 4.9670352417 3.5378511863 3.1883210284 3.283405368 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2.97610 2.98038 2.98648 3.00902 3.01463 3.03018 3.07425 3.07838 3.08854 3.09480 3.09747 3.15747 3.36869 6.58869 8.06288 8.69871 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 C Rh Rh O O O O O O O O C C C C C C C C H H H H H H H H H H H H C H H C H C H H C C C C H C H C H H H Se C O O C H H H H -0.381281 0.413606 0.535906 -0.485564 -0.495142 -0.494296 -0.496079 -0.501660 -0.498713 -0.499652 -0.499706 0.672867 0.677400 0.673503 0.673670 -0.536528 -0.537741 -0.538410 -0.533389 0.199987 0.183290 0.181694 0.190868 0.180412 0.186144 0.186464 0.184596 0.183640 0.184000 0.186855 0.180270 -0.379173 0.158462 0.174892 -0.041413 0.128866 -0.344245 0.170106 0.156347 0.046983 -0.146838 -0.158957 -0.125383 0.152658 -0.121896 0.155266 -0.129650 0.139527 0.138991 0.137369 0.274327 0.652931 -0.459431 -0.479815 -0.209362 0.152529 0.177704 0.162783 0.239407 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 35 37 40 41 42 43 45 47 51 52 53 54 55 C Rh Rh O O O O O O O O C C C C C C C C C C C C C C C C C Se C O O C -0.141874 0.413606 0.535906 -0.485564 -0.495142 -0.494296 -0.496079 -0.501660 -0.498713 -0.499652 -0.499706 0.672867 0.677400 0.673503 0.673670 0.028443 0.019682 0.016290 0.017736 -0.045819 0.087453 -0.017791 0.046983 0.005820 -0.003690 0.014145 0.017095 0.007720 0.274327 0.652931 -0.459431 -0.479815 0.283654 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 C Rh Rh O O O O O O O O C C C C C C C C H H H H H H H H H H H H C H H C H C H H C C C C H C H C H H H Se C O O C H H H 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 0.000000 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 0.1805 -0.2501 0.9512 0.1724 0.9602 0.2197 0.9683 -0.1244 -0.2165 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 0.0000 0.000 0.000 0.000 -0.3012 -0.3039 0.9038 0.0000 0.000 0.000 0.000 0.7583 0.4984 0.4203 0.0000 0.000 0.000 0.000 0.0970 0.9699 0.2236 0.0000 0.000 0.000 0.000 0.9688 -0.1435 0.2023 -0.1571 0.1127 0.9811 0.9871 0.0503 0.1523 -0.0322 0.9924 -0.1192 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 O 17 -0.3217 0.9412 -0.1034 0.1397 0.1552 0.978 0.9365 0.3002 -0.1814 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 O 17 0.0263 -0.0404 0.9988 -0.0257 0.9988 0.0411 0.9993 0.0267 -0.0252 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 O 17 -0.3513 0.3356 0.8741 0.124 0.942 -0.3118 0.928 0.0012 0.3725 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 O 17 0.9447 0.0331 0.3263 -0.3255 -0.0262 0.9452 -0.0398 0.9991 0.0139 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 O 17 0.0419 0.8822 -0.4689 -0.0592 0.4707 0.8803 0.9974 -0.0092 0.0719 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 O 17 0.1782 0.0093 0.9839 -0.2012 0.9792 0.0272 0.9632 0.2028 -0.1764 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 O 17 0.9907 0.0969 0.0958 -0.1265 0.3926 0.911 -0.0507 0.9146 -0.4012 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 O 17 0.7443 0.2414 0.6228 -0.4541 0.8666 0.2067 -0.4898 -0.4366 0.7546 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 C 13 -0.3979 0.9165 -0.0398 0.9168 0.3957 -0.0535 0.0333 0.0578 0.9978 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 0.9475 0.3195 0.013 0.1221 -0.3991 0.9088 -0.2955 0.8595 0.4171 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 C 13 -0.1789 0.4435 0.8782 0.3024 0.8742 -0.3799 0.9363 -0.1976 0.2905 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 C 13 0.3933 1.0E-4 0.9194 -0.5808 0.7752 0.2484 0.7127 0.6317 -0.3049 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 -0.2204 0.9562 0.1925 0.4136 -0.0871 0.9063 0.8834 0.2794 -0.3763 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 0.1456 0.9883 -0.046 0.1048 0.0309 0.994 0.9838 -0.1496 -0.099 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 C 13 0.9642 0.2183 -0.1504 -0.2034 0.9731 0.1084 0.1701 -0.0739 0.9827 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 C 13 0.0135 0.9227 -0.3852 -0.4984 0.3402 0.7974 0.8668 0.1812 0.4645 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 0.7528 0.0158 0.6581 0.1367 0.9742 -0.1797 -0.6439 0.2252 0.7312 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 H 1 -0.012 0.9464 -0.3228 -0.5557 0.2621 0.789 0.8313 0.1888 0.5228 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 -0.0418 0.8681 0.4945 0.795 -0.2709 0.5428 -0.6052 -0.4158 0.6789 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 -0.0074 0.2364 0.9716 -0.5803 0.7903 -0.1966 0.8143 0.5653 -0.1313 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 0.5063 0.4356 0.7442 0.0049 0.8616 -0.5076 0.8623 -0.2607 -0.4341 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 H 1 0.0018 0.9667 -0.2558 0.0818 0.2548 0.9635 0.9966 -0.0226 -0.0786 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 -0.0035 0.8778 -0.479 0.9143 0.1969 0.3541 -0.4051 0.4367 0.8032 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 -0.1115 0.7896 0.6034 -0.0962 -0.6129 0.7843 0.9891 0.0294 0.1443 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 0.0949 0.9937 0.0601 0.8218 -0.0441 -0.5681 0.5618 -0.1033 0.8208 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 H 1 0.6777 -0.5865 0.4436 -0.4226 0.183 0.8876 0.6017 0.789 0.1239 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 H 1 0.2639 0.7709 -0.5797 0.1478 0.5616 0.8141 0.9532 -0.3005 0.0343 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 0.649 -0.6213 -0.4392 0.736 0.6588 0.1557 0.1926 -0.4243 0.8848 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 C 13 -0.4191 0.7388 0.5278 0.775 0.5939 -0.2161 0.4731 -0.3185 0.8215 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 H 1 -0.2999 0.8868 -0.3515 0.831 0.0619 -0.5529 0.4686 0.4579 0.7555 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 H 1 -0.3637 -0.0687 0.929 0.5965 0.7488 0.2889 0.7155 -0.6592 0.2313 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 C 13 -0.5436 0.8271 -0.1427 0.5575 0.4828 0.6753 -0.6275 -0.2876 0.7236 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 H 1 -0.221 0.7368 0.639 0.8966 0.4113 -0.1643 0.3839 -0.5366 0.7515 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 0.8048 -0.468 -0.3649 0.2832 -0.2375 0.9292 0.5215 0.8512 0.0586 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 H 1 0.9528 0.1945 -0.2331 -0.1383 0.9617 0.2368 0.2702 -0.1934 0.9432 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 39 H 1 0.3885 -0.4035 0.8284 0.0092 0.9007 0.4344 0.9214 0.1612 -0.3536 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 40 C 13 -0.4409 0.7785 -0.4467 0.0404 0.5143 0.8566 0.8967 0.3596 -0.2582 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 41 C 13 0.3315 0.1436 0.9325 -0.6203 0.7779 0.1007 0.7109 0.6117 -0.3469 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 42 C 13 0.9829 0.1772 -0.0494 -0.1005 0.742 0.6629 0.1541 -0.6466 0.7471 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 43 C 13 -0.204 0.5329 0.8212 0.9673 -0.0192 0.2528 0.1505 0.8459 -0.5116 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 44 H 1 0.9826 -0.0425 0.1806 -0.1855 -0.26 0.9476 -0.0067 0.9647 0.2633 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 45 C 13 0.0354 0.2535 0.9667 0.9862 0.1475 -0.0747 -0.1615 0.956 -0.2448 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 46 H 1 -0.49 0.8686 0.0743 0.8683 0.4787 0.1303 -0.0777 -0.1284 0.9887 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 47 C 13 0.264 -0.3832 0.8851 -0.1253 0.8963 0.4254 0.9563 0.2232 -0.1887 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 48 H 1 -0.0315 0.969 0.2449 0.1576 -0.2371 0.9586 0.987 0.0688 -0.1453 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 49 H 1 -0.2228 0.9037 0.3657 0.9747 0.2 0.0998 -0.017 -0.3787 0.9254 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 50 H 1 0.4227 0.3332 0.8428 0.7678 0.3624 -0.5284 -0.4815 0.8704 -0.1027 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 52 C 13 0.0027 0.3697 0.9292 -0.6018 0.7427 -0.2937 0.7986 0.5584 -0.2245 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 53 O 17 0.0177 0.9726 0.2318 0.0245 -0.2321 0.9724 0.9995 -0.0115 -0.028 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 54 O 17 0.0748 0.6469 0.7589 0.3592 0.6925 -0.6257 0.9303 -0.3194 0.1806 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 55 C 13 -0.1968 0.1106 0.9742 0.5685 0.8224 0.0215 0.7988 -0.558 0.2248 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 56 H 1 0.904 0.2763 0.3263 -0.1222 0.8982 -0.4222 -0.4097 0.3418 0.8458 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 57 H 1 0.5665 0.5929 0.5723 -0.3698 -0.4378 0.8195 0.7364 -0.6759 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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: 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