Table VII-A Cartesian coordinates of the GFP chromophore surrounded by one QM and 50 MM water molecules at S0 minimum. See Table 1 and Figure 1 of the accompanying paper. E(S0)=103.629007; E(S1)=-103.499798; E(S2)=-103.478536 ----- QM ------ H -0.5733 -0.1743 -2.2024 C -0.5523 -0.1368 -1.0921 C 0.7556 -0.0171 -0.4923 C 1.1245 -0.7861 0.6338 C 2.4099 -0.7185 1.1449 C 3.3590 0.1063 0.5217 O 4.6042 0.1535 1.0786 C 3.0095 0.8546 -0.6240 C 1.7166 0.7842 -1.1176 H 0.3958 -1.4733 1.0857 H 2.7096 -1.3309 2.0126 H 5.1343 0.8060 0.5908 H 3.7732 1.4598 -1.1299 H 1.4370 1.3675 -2.0111 C -1.7419 -0.2374 -0.4495 N -2.0646 -0.1065 0.9306 C -3.3711 -0.3788 1.0461 H -3.9589 -0.3491 1.9831 N -3.9923 -0.6830 -0.1713 H -4.9193 -1.0726 -0.2636 C -3.0210 -0.5781 -1.1688 O -3.2141 -0.7478 -2.4008 O 6.4464 1.4267 -0.9619 H 5.9944 2.2857 -0.9275 H 6.0490 0.9642 -1.7177 ----- MM ------ O -0.9425 -0.6026 3.1981 H -1.3450 -0.3544 2.2558 H -0.9546 -1.5981 2.9644 O 2.0018 -2.4984 4.8195 H 2.9652 -2.2161 4.9422 H 1.6156 -1.5575 4.8894 O 1.3030 0.1346 4.5206 H 0.3823 -0.1155 4.1431 H 1.4086 0.9451 3.9087 O -3.0936 1.3819 -3.8236 H -3.1319 0.4923 -3.2940 H -2.3245 1.0376 -4.4180 O -6.7375 0.6081 0.4519 H -7.4357 -0.1014 0.6276 H -6.8920 0.6641 -0.5576 O -5.5791 2.3844 -3.2694 H -4.7068 1.9489 -3.5868 H -5.2983 3.3437 -3.4726 O -0.8688 0.4682 -4.9696 H -0.2796 1.2614 -5.2401 H -0.0702 -0.1244 -4.7397 O 1.0042 2.4042 -5.1281 H 1.8933 1.9716 -4.8899 H 0.8401 3.0247 -4.3369 O 3.2388 1.2265 -3.9988 H 4.0518 0.7028 -3.6582 H 3.4309 2.1272 -3.5596 O -7.1188 0.3805 -2.2461 H -6.6976 1.1836 -2.7256 H -6.5613 -0.2994 -2.7885 O 3.3221 3.7759 -2.8837 H 3.4395 4.5542 -3.5121 H 2.2961 3.8265 -2.7997 O -8.4216 -1.4419 -0.7126 H -9.3400 -1.6471 -1.0617 H -8.0644 -0.7790 -1.4092 O -3.3271 -0.1438 4.4950 H -2.3390 -0.1446 4.2360 H -3.4015 -1.1621 4.4318 O -3.3933 -2.8242 3.8539 H -2.5925 -3.0181 3.2380 H -3.3465 -3.6479 4.4306 O 0.6340 3.8421 -2.7988 H -0.3863 3.9140 -2.8979 H 0.5830 3.8754 -1.7672 O 0.6372 3.7957 -0.1388 H 1.4480 3.9669 0.4522 H 0.0114 3.3125 0.5026 O -0.9992 2.2257 1.5275 H -1.7105 2.3740 2.2637 H -1.3676 1.2754 1.2864 O -1.1842 -3.1923 2.3247 H -1.2255 -3.4235 1.3273 H -0.2484 -3.5837 2.4910 O -1.1020 -3.7275 -0.3915 H -2.1106 -3.9188 -0.5040 H -0.9621 -3.4468 -1.3636 O -0.3751 -2.9183 -2.9970 H 0.6088 -2.9969 -2.7352 H -0.1641 -2.2160 -3.6974 O -2.0896 3.6954 -2.8362 H -2.3630 3.4474 -1.8706 H -2.4284 2.8274 -3.2677 O -4.4968 4.9384 -3.1627 H -3.5281 4.6181 -3.0654 H -4.3735 5.8182 -3.6310 O 1.4944 1.7874 2.3751 H 1.6987 0.9588 1.8148 H 0.5187 1.9550 2.0958 O -3.0952 2.3369 3.1440 H -3.3606 1.6185 3.8090 H -3.9393 2.4951 2.5828 O -5.0751 2.5388 1.2890 H -5.7462 1.7864 1.0798 H -5.5069 3.1664 0.5971 O -3.1176 -3.1046 -3.4453 H -3.0695 -2.1330 -3.1042 H -2.1147 -3.2621 -3.4986 O -3.7167 -3.9229 -0.8831 H -3.7502 -3.8275 -1.8976 H -4.6477 -3.5828 -0.6259 O 4.9037 -2.4470 -1.5459 H 5.5861 -2.2799 -0.7874 H 4.7538 -3.4047 -1.2069 O 4.7930 3.6982 -0.5576 H 3.9975 3.7946 0.0842 H 4.2752 3.8077 -1.4335 O 5.3114 -0.2161 -2.9970 H 5.0910 -1.0359 -2.4131 H 5.8951 -0.6945 -3.6623 O -6.0258 -2.6439 -0.1439 H -6.0472 -2.6258 0.8856 H -6.9874 -2.3584 -0.3428 O -5.7698 -2.2926 2.4969 H -4.9651 -2.6015 3.0383 H -6.0511 -1.5055 3.0912 O 1.4237 -3.8788 2.6176 H 1.5615 -3.4435 3.5428 H 2.4490 -3.9762 2.5432 O -2.8458 2.9943 -0.3964 H -2.1363 2.8501 0.3154 H -3.6857 2.9110 0.1723 O 8.1841 0.2302 0.5746 H 8.9973 0.3991 0.0084 H 7.4886 0.7383 -0.0075 O 1.3373 -0.8272 -4.0508 H 2.0582 -0.1086 -4.1263 H 1.7974 -1.4447 -3.3763 O 2.2499 -2.6100 -2.2058 H 2.0446 -3.1366 -1.3513 H 3.2469 -2.4826 -2.0140 O 2.9535 3.8182 1.4425 H 3.5372 4.0581 2.2291 H 2.4604 3.0281 1.8813 O 4.0567 -3.8907 2.2227 H 4.4305 -4.1776 1.3252 H 4.7850 -3.2644 2.5745 O 4.0100 -0.4655 4.4382 H 4.4851 0.4281 4.2564 H 3.0664 -0.1046 4.5721 O 5.4569 1.7141 3.7538 H 6.2991 1.1568 3.6096 H 5.6568 2.4540 3.0778 O 5.8033 -1.9512 3.0569 H 6.5072 -1.2412 3.2612 H 5.0690 -1.4579 3.5803 O 7.6279 0.1136 3.2134 H 7.8702 0.1971 2.2179 H 8.5314 0.1028 3.6534 O 1.5588 -4.1762 -0.0758 H 1.5100 -4.0907 0.9457 H 0.5412 -4.1563 -0.2000 O 4.1607 -4.8148 -0.4676 H 3.1530 -4.6768 -0.3217 H 4.2075 -5.8063 -0.6260 O -6.0161 -0.1117 4.0737 H -5.0575 0.0003 4.4077 H -6.4818 0.7344 4.3454 O -5.4652 -1.3144 -3.4362 H -4.5544 -1.0469 -3.0189 H -5.1471 -2.1585 -3.8882 O -5.8887 3.8407 -0.9139 H -5.4278 4.5287 -1.4990 H -5.9994 3.1632 -1.6630 O 6.6224 -2.0784 0.4399 H 7.2907 -1.3173 0.5225 H 6.2701 -2.0795 1.4003 O 6.0799 3.5759 1.8528 H 6.7609 4.3125 1.8483 H 5.6909 3.6364 0.9095 Table VII-B Cartesian coordinates of the GFP chromophore surrounded by one QM and 50 MM Water molecules at S1 minimum. See Table 1 and Figure 1 of the accompanying paper. E(S0)=103.556969; E(S1)=-103.556969; E(S2)=-103.468083 ----- QM ------ H -0.4574 -0.0972 -2.1259 C -0.4613 -0.1150 -1.0181 C 0.7564 -0.1752 -0.3621 C 0.9069 -0.1791 1.0614 C 2.1621 -0.0722 1.6330 C 3.2944 0.0526 0.8078 O 4.5189 0.1507 1.4104 C 3.1827 0.0254 -0.5968 C 1.9367 -0.1335 -1.1657 H 0.0132 -0.2705 1.6961 H 2.2870 -0.0876 2.7252 H 5.1114 0.6887 0.8473 H 4.0779 0.0998 -1.2301 H 1.8466 -0.2231 -2.2553 C -1.7549 -0.0054 -0.4305 N -2.4206 1.1857 -0.1732 C -3.6950 0.8580 0.1697 H -4.4728 1.5960 0.4220 N -3.9161 -0.5097 0.1698 H -4.7359 -0.9755 0.5080 C -2.7020 -1.1198 -0.2160 O -2.5521 -2.3598 -0.4194 O 6.2713 0.5029 -0.8850 H 7.0836 0.3176 -0.3982 H 6.0938 -0.3251 -1.3627 ----- MM ------ O -1.7565 2.7103 1.8816 H -1.9425 2.1712 1.0105 H -1.9381 1.8986 2.4827 O 2.0471 2.0855 4.2213 H 3.0122 2.3200 3.9510 H 1.6156 2.6545 3.4901 O 0.7047 3.6189 2.3438 H -0.2689 3.2983 2.2423 H 0.5788 4.5338 2.7428 O -2.2564 -2.7256 -2.9276 H -2.3376 -2.5698 -1.9024 H -1.4983 -3.3936 -2.7807 O -6.6166 0.6072 -1.4771 H -6.8894 0.7473 -0.5019 H -6.9511 -0.3519 -1.6135 O -4.8707 -3.4561 -2.7215 H -3.8916 -3.2336 -2.9294 H -5.2671 -3.2816 -3.6442 O -0.1865 -4.2883 -1.9809 H 0.4038 -3.6321 -2.5218 H 0.3134 -5.1324 -2.1994 O 1.2917 -2.6321 -3.3919 H 2.1293 -2.7750 -2.8093 H 1.4871 -1.7990 -3.9329 O 3.2673 -3.1643 -1.6613 H 3.4625 -3.3739 -0.6826 H 4.1481 -2.6955 -1.9023 O -7.1091 -2.0377 -2.0818 H -6.2597 -2.6118 -2.0891 H -7.1867 -2.1267 -3.0941 O 4.0713 -0.2061 -4.1375 H 4.0857 0.8018 -3.9947 H 3.1264 -0.2689 -4.5086 O -8.2529 -2.4756 0.3178 H -8.9620 -3.1778 0.2150 H -7.9072 -2.3588 -0.6405 O -4.2782 3.8523 1.8657 H -3.2750 3.6933 1.9743 H -4.5514 3.1071 2.5159 O -4.8974 1.5443 3.1810 H -3.9541 1.1465 3.2846 H -5.2613 0.8151 3.8101 O 1.2779 0.0291 -4.5950 H 0.2847 -0.2046 -4.7089 H 1.1358 0.9296 -4.1462 O 1.0965 2.4050 -2.9584 H 1.3413 2.6026 -1.9839 H 0.1359 2.6926 -2.7800 O -1.3198 3.0213 -1.5959 H -2.0560 3.6899 -1.3287 H -1.7468 2.2660 -0.9905 O -2.4098 0.4875 3.2854 H -2.1707 -0.5024 3.1645 H -1.6726 0.6370 3.9967 O -1.6259 -2.1311 2.9067 H -2.5657 -2.5493 2.8657 H -1.2082 -2.7031 2.1706 O -0.5477 -3.4448 0.6270 H -1.3844 -2.9984 0.1869 H -0.3269 -3.8759 -0.2729 O -1.4203 -0.4264 -4.3861 H -2.1570 0.2300 -4.1499 H -1.7626 -1.3046 -3.9947 O -6.3200 -2.2789 -4.7696 H -6.4229 -2.2044 -5.7657 H -5.8789 -1.3725 -4.5432 O 1.2001 3.2297 -0.3290 H 1.0827 3.3407 0.6829 H 0.2249 3.3059 -0.6116 O -3.5284 4.3074 -0.7964 H -3.8825 4.3419 0.1555 H -4.3070 3.8916 -1.3087 O -5.3810 2.8926 -2.2363 H -5.8998 2.0680 -1.9102 H -6.1265 3.3795 -2.7062 O -4.4628 -3.9109 -0.0130 H -3.6301 -3.2991 -0.1853 H -4.7079 -4.0177 -0.9935 O -4.1637 -2.9850 2.5015 H -4.2465 -3.5937 1.6804 H -5.0074 -2.4694 2.2567 O 5.5164 -2.0323 2.3566 H 5.0686 -1.1715 1.9948 H 5.5762 -1.6296 3.2881 O 5.4711 -1.8026 -2.3757 H 6.4852 -1.8975 -2.4541 H 5.1261 -1.2856 -3.1907 O 3.9277 -3.7302 0.9706 H 4.5453 -3.1084 1.5071 H 4.3886 -4.6080 1.1353 O -6.2701 -1.4120 1.7288 H -6.6887 -0.4906 1.5729 H -7.0415 -1.9276 1.2740 O -6.8573 1.2048 1.2420 H -6.2527 1.3842 2.0481 H -7.0909 2.1997 1.1304 O -0.2840 0.7973 4.8095 H 0.5592 1.3695 4.7407 H 0.1517 -0.1276 4.8037 O -3.1473 1.6305 -3.3377 H -3.8940 2.2342 -2.9916 H -2.3728 2.1177 -2.8971 O 3.0581 -0.3183 5.1941 H 2.6269 0.5866 5.0136 H 2.2645 -0.9414 5.0529 O 1.5640 -3.2561 2.3389 H 0.8188 -3.3992 1.6513 H 2.3894 -3.4561 1.7759 O 0.7457 -1.6676 4.3290 H -0.1777 -1.9364 3.9873 H 1.1898 -2.3119 3.6580 O 3.8046 3.2692 0.6823 H 4.4349 3.2679 -0.1200 H 2.9035 3.2933 0.2108 O 4.4906 2.5565 3.2010 H 5.4502 2.5407 2.8296 H 4.1678 2.8886 2.2822 O -6.8751 3.8944 1.0591 H -5.9112 4.0517 1.3652 H -7.3124 4.7804 1.2351 O 3.7183 2.4877 -3.6756 H 2.7197 2.4772 -3.4375 H 3.7172 3.1616 -4.4226 O 5.4063 2.8944 -1.5220 H 5.7519 1.9340 -1.3413 H 4.8493 2.7336 -2.3639 O 5.5527 0.0617 4.2692 H 5.1613 0.9330 3.9120 H 4.6906 -0.1701 4.7815 O 7.7734 -1.3557 0.8912 H 8.0615 -0.8388 1.7257 H 6.9931 -1.8144 1.3619 O 6.8555 2.2375 2.0194 H 7.5597 1.5658 2.3048 H 7.2820 2.7582 1.2446 O 7.6926 3.5700 -0.1787 H 6.8369 3.4283 -0.7211 H 8.1311 4.3372 -0.6506 O -5.2748 -0.0088 -3.8864 H -5.7294 0.2686 -3.0212 H -4.4178 0.5416 -3.8242 O 8.0545 0.0153 3.2472 H 7.1209 0.0353 3.6827 H 8.6239 -0.0167 4.0744 O 8.1488 -1.8048 -1.7518 H 9.1069 -2.0813 -1.8494 H 8.0613 -1.7072 -0.7332 O -5.6330 -0.7489 4.3528 H -5.9654 -1.1609 3.4842 H -5.1802 -1.5292 4.7969 Table VII-C Cartesian coordinates of the GFP chromophore surrounded by one QM and 50 MM water molecules at O-H-stretch conical intersection. See Table 1 and Figure 1 of the accompanying paper. E(S0)=E(S1)=-103.477981 ----- QM ------ H -0.4217 -0.0038 -2.1708 C -0.4505 -0.0539 -1.0595 C 0.8084 -0.1549 -0.4065 C 0.9749 -0.7995 0.8475 C 2.2110 -0.9388 1.4057 C 3.3946 -0.4578 0.7114 O 4.5588 -0.7080 1.1393 C 3.1952 0.2624 -0.5316 C 1.9490 0.3722 -1.0735 H 0.0949 -1.2376 1.3428 H 2.3482 -1.4544 2.3672 H 5.3979 1.3930 0.6128 H 4.0805 0.6902 -1.0282 H 1.7996 0.8843 -2.0385 C -1.6853 0.0318 -0.4837 N -2.0898 0.2147 0.8557 C -3.4266 0.3698 0.8380 H -4.0495 0.5470 1.7356 N -3.9858 0.3030 -0.4364 H -4.9633 0.3074 -0.6540 C -2.9339 0.0659 -1.3417 O -3.0319 -0.0920 -2.5722 O 5.4233 2.3320 0.1867 H 5.8203 3.0865 0.7697 H 5.7630 2.3348 -0.7738 ----- MM ------ O -1.5303 -0.6502 3.2658 H -1.7203 -0.3150 2.2916 H -1.4754 -1.6549 3.0620 O 1.8900 -1.7401 4.9859 H 2.7154 -1.1484 4.8827 H 1.2323 -0.9886 5.1973 O 0.1079 0.3302 5.1520 H -0.4697 0.0165 4.3614 H -0.6385 0.3458 5.8360 O -4.2565 1.5181 -4.1523 H -3.7885 0.8289 -3.5344 H -3.8817 1.1115 -5.0149 O -6.4344 1.9980 0.8004 H -7.1090 1.3771 1.2358 H -6.5658 1.6281 -0.1371 O -6.8318 1.8449 -3.5709 H -5.8382 1.7666 -3.8348 H -7.1576 2.4691 -4.2848 O -3.0310 0.2313 -6.2020 H -2.1244 0.4888 -5.7715 H -2.7339 0.2816 -7.1606 O -0.7257 0.9968 -5.1451 H 0.2008 0.6854 -5.4396 H -0.4696 1.6497 -4.4080 O 3.7700 -0.4090 -3.7413 H 4.7064 -0.4487 -3.3357 H 3.6044 0.5945 -3.7340 O -6.7125 0.2992 -1.4245 H -6.8425 0.8960 -2.2602 H -6.4529 -0.5451 -1.9549 O 2.5723 2.1741 -4.1262 H 2.2643 1.6223 -4.9266 H 1.6498 2.4717 -3.7865 O -8.1935 -0.2266 0.7809 H -9.1614 -0.4141 0.5895 H -7.7692 -0.1148 -0.1460 O -2.6231 -0.4771 5.7058 H -2.2605 -0.5164 4.7457 H -2.9237 -1.4511 5.6827 O -3.4550 -2.8927 4.6820 H -2.6842 -3.1118 4.0353 H -3.8164 -3.8215 4.8152 O 0.1194 2.7035 -3.0852 H -0.8101 3.1194 -3.2532 H 0.1471 2.9635 -2.0958 O 0.1750 3.2758 -0.3330 H 1.1629 3.4871 -0.1634 H 0.0169 2.8090 0.5648 O -0.4928 2.0001 1.9804 H -1.2876 2.3169 2.5544 H -1.0683 1.2547 1.5343 O -1.3979 -3.3202 2.9755 H -1.5544 -3.4575 1.9610 H -0.4366 -3.6610 3.0609 O -1.8572 -3.3784 0.3653 H -2.7968 -3.2597 -0.0340 H -1.3161 -3.3594 -0.5000 O -0.3436 -3.3927 -1.9225 H 0.5179 -2.9269 -2.2338 H 0.0170 -4.3332 -1.9279 O -2.4230 3.4498 -3.3495 H -2.6594 3.5374 -2.3554 H -3.1916 2.8833 -3.7014 O 1.7432 1.6893 3.4858 H 1.1525 1.3032 4.2297 H 0.9526 1.8270 2.8429 O -2.7796 2.6138 3.2477 H -3.4308 2.2314 3.9322 H -3.4246 3.1212 2.6357 O -4.4847 3.7128 1.4499 H -5.2430 3.0562 1.2076 H -4.9985 4.5733 1.3706 O -1.8634 -2.0807 -3.7952 H -2.2638 -1.2571 -3.3181 H -1.4558 -2.6079 -3.0205 O -4.3147 -2.8733 -0.6607 H -4.8845 -2.5966 -1.4562 H -4.9598 -2.5676 0.0781 O 5.8152 -2.3442 -0.4429 H 5.3581 -1.6456 0.1706 H 6.5208 -2.5628 0.2586 O 2.8923 3.5511 0.0938 H 3.7421 2.9926 0.1492 H 3.1650 3.8293 -0.8600 O 6.1759 -0.3760 -2.2872 H 6.0046 -1.2663 -1.8106 H 6.8925 -0.1750 -1.5746 O -5.9741 -1.8061 1.1797 H -5.6719 -1.5389 2.1240 H -6.8711 -1.3245 1.1778 O -5.1045 -0.9333 3.5631 H -4.5405 -1.6334 4.0449 H -4.9854 -0.0943 4.1266 O 1.2531 -3.9083 3.5840 H 1.4921 -3.0638 4.1298 H 1.4507 -4.5966 4.2895 O -2.6406 3.4847 -0.6715 H -1.6552 3.5609 -0.4259 H -3.1663 3.6287 0.1861 O 3.8346 0.0679 4.2881 H 3.1046 0.6880 3.9263 H 4.6056 0.7308 4.2066 O -5.9144 -1.9147 -2.7689 H -6.4656 -2.6210 -3.2265 H -5.2785 -1.7856 -3.5746 O 3.3746 -3.4469 -0.9784 H 4.3580 -3.1882 -0.8808 H 3.2701 -3.7618 -0.0070 O 3.2955 -3.9791 1.6857 H 3.9660 -3.5067 2.2902 H 2.4871 -4.0336 2.3022 O 4.9214 -2.2076 3.1206 H 4.7631 -1.5720 2.3003 H 4.5809 -1.5024 3.7710 O 3.6835 3.3970 2.7479 H 2.8765 2.8457 3.0600 H 3.2959 3.7129 1.8604 O -4.4471 1.3554 5.0681 H -3.7233 0.7446 5.4711 H -4.8646 1.7600 5.8880 O 1.9467 -2.3700 -2.9384 H 2.6494 -1.6795 -3.2147 H 2.5315 -2.8248 -2.2163 O 0.4693 -2.2122 -5.2596 H 0.9956 -2.4531 -4.4205 H -0.4797 -2.1927 -4.8843 O 1.7869 0.0600 -5.7010 H 1.2846 -0.8379 -5.7501 H 2.6192 -0.3280 -5.2655 O 6.1572 2.2603 -2.8332 H 7.0082 2.4100 -3.3445 H 6.1792 1.2440 -2.7007 O 7.8225 -0.0051 -0.1894 H 8.0243 -0.9141 0.2064 H 7.6972 0.4502 0.7122 O -4.3342 -1.8127 -4.9071 H -3.9790 -1.0806 -5.5235 H -3.4035 -2.1190 -4.6164 O 7.3744 -2.0483 1.8215 H 7.4597 -1.1066 2.2057 H 6.6291 -2.3646 2.4410 O 5.6984 2.0893 3.8495 H 5.8541 2.7833 4.5610 H 4.9765 2.6252 3.3363 O 3.9276 3.7012 -2.3545 H 4.8369 3.2828 -2.5709 H 3.4274 3.2514 -3.1252 O 7.5660 0.6158 2.5198 H 8.3226 1.0027 3.0563 H 6.7846 1.1179 2.9573 Table VII-D Cartesian coordinates of the GFP chromophore surrounded by one QM and 50 MM water molecules at I-twisted conical intersection. See Table 1 and Figure 1 of the accompanying paper. Normalized "Gradient Difference" and "Nonadiabatic Coupling" vectors are also reported. E(S0)=E(S1)=-103.556969 ----- QM ------ H 0.9410 2.4738 -1.2557 C 0.9500 1.5330 -0.6556 C 2.1915 0.9814 -0.3480 C 2.3082 -0.2225 0.4308 C 3.5333 -0.7436 0.7549 C 4.7212 -0.0822 0.3151 O 5.8877 -0.6165 0.6928 C 4.6350 1.0923 -0.4957 C 3.4071 1.6119 -0.7972 H 1.3701 -0.7112 0.7658 H 3.6339 -1.6688 1.3411 H 6.6422 -0.0791 0.3695 H 5.5732 1.5523 -0.8550 H 3.3238 2.5434 -1.3893 C -0.2985 0.9274 -0.3346 N -1.1088 1.2502 0.7884 C -2.2578 0.6179 0.6020 H -3.1103 0.6150 1.2904 N -2.2709 -0.0977 -0.6097 H -3.0166 -0.6353 -0.9591 C -1.0325 0.1295 -1.2470 O -0.6959 -0.3406 -2.3879 O 7.8160 0.1379 -1.2803 H 8.4256 0.7751 -1.6632 H 7.3745 -0.2552 -2.0443 ----- MM ------ O 0.1317 0.3457 3.2565 H -0.2926 0.6608 2.4440 H 0.2637 -0.5898 3.1012 O -2.2479 0.0430 -4.6779 H -1.6843 0.2876 -3.9359 H -2.3318 -0.9115 -4.6105 O -5.9499 1.2077 0.6859 H -6.0074 0.2501 0.7488 H -6.1398 1.4038 -0.2388 O -4.1418 1.8224 -3.3336 H -3.6150 1.1220 -3.7323 H -3.5039 2.3393 -2.8309 O -6.5962 1.3517 -2.2251 H -5.6836 1.1092 -2.4167 H -6.8018 2.0309 -2.8670 O -7.1399 -0.9972 -0.5871 H -7.9216 -1.4966 -0.8338 H -7.0605 -0.3495 -1.2968 O -2.5550 0.0583 4.1247 H -1.6334 0.3255 4.2025 H -2.6244 -0.7057 4.7070 O -2.0551 -2.5611 4.0136 H -1.3492 -2.3992 3.3783 H -1.9807 -3.4959 4.2154 O -0.4396 3.7072 2.1139 H -1.0204 3.7581 2.8806 H -0.6037 2.8212 1.7696 O 0.4952 -2.4828 2.5566 H 0.1568 -2.4844 1.6538 H 1.2357 -3.0940 2.5404 O 0.4868 -3.3084 -0.0723 H -0.4539 -3.4589 -0.2360 H 0.7955 -2.9232 -0.8943 O 1.2982 -1.9456 -2.7634 H 0.6656 -1.5680 -2.1412 H 1.4476 -1.2373 -3.3904 O -1.9231 3.5942 -2.3231 H -2.3165 3.6213 -1.4407 H -2.0042 4.4959 -2.6406 O -2.5691 2.9161 3.9076 H -2.9065 2.0734 4.2217 H -3.2346 3.2130 3.2800 O -4.6918 3.4334 1.9545 H -4.8070 2.5786 1.5309 H -5.5351 3.8752 1.8492 O -1.6590 -2.6656 -3.5972 H -1.6013 -1.9146 -2.9916 H -0.7442 -2.9267 -3.7131 O -2.2828 -3.6773 -0.9960 H -2.4613 -3.5805 -1.9369 H -2.9945 -3.1854 -0.5738 O 5.5667 -3.3988 -0.3512 H 5.7566 -2.6622 0.2353 H 6.4372 -3.6604 -0.6725 O 6.0295 -0.3268 -3.4832 H 6.1162 -0.7634 -4.3316 H 5.3122 -0.8012 -3.0545 O -4.5424 -1.9042 -0.2809 H -4.6938 -1.6051 0.6226 H -5.4160 -2.1236 -0.6085 O -4.3554 -1.3965 2.5877 H -3.5673 -1.9103 2.7829 H -4.1900 -0.5492 3.0064 O -2.5340 4.6141 0.2960 H -1.6649 4.4922 0.6900 H -3.1162 4.0878 0.8568 O 8.3287 -2.7165 -0.6603 H 9.2124 -3.0799 -0.5439 H 8.4850 -1.7791 -0.8098 O 3.9921 -2.1511 -2.3793 H 3.1200 -2.5637 -2.3539 H 4.5765 -2.8174 -2.0098 O 1.9515 2.4311 2.9037 H 1.4566 1.7938 3.4246 H 1.3427 3.1659 2.7810 O 4.7635 2.6529 2.3840 H 4.8061 3.1545 3.1995 H 3.8224 2.4866 2.2815 Normalized Energy Difference Gradient -0.028314 0.060320 0.173246 0.133473 0.079211 -0.009771 0.030612 -0.118030 -0.127168 -0.081570 0.082032 -0.061198 0.135340 0.010169 -0.001476 -0.205022 0.102355 -0.083057 0.161085 -0.074423 0.046983 0.084663 -0.110286 0.089822 -0.143673 0.016053 -0.016912 0.028262 0.003638 0.002531 -0.001418 0.011106 -0.005016 -0.036641 -0.004678 0.006800 -0.010515 -0.003018 0.006701 0.000803 -0.017587 0.006487 0.114431 0.230813 0.288079 0.124564 0.158779 -0.212698 -0.121740 -0.103017 -0.087276 -0.021423 -0.023242 0.034284 -0.116486 0.065189 0.020488 -0.029915 -0.027943 -0.004580 0.039897 -0.485210 -0.292891 -0.111424 0.156604 0.223874 0.021740 -0.005129 -0.007210 -0.005986 0.000522 -0.001701 -0.006003 0.004969 0.006695 -0.037430 0.003919 -0.000516 0.030712 -0.006777 0.022580 0.017749 -0.003985 -0.002286 0.000939 0.005336 0.017288 -0.008421 0.000993 -0.027085 0.000103 -0.005753 -0.008162 0.021356 -0.005467 -0.005481 -0.011184 -0.000686 0.002298 -0.010115 0.002472 -0.000154 0.005807 -0.010362 0.012770 -0.003824 0.006594 -0.008182 -0.000942 0.009073 -0.008380 0.010740 -0.002710 0.004837 -0.008730 0.001166 -0.003041 -0.003842 0.001697 -0.002091 0.010167 0.001281 -0.002989 -0.002570 -0.001133 0.002060 -0.004733 -0.000259 0.000085 0.000922 -0.003421 -0.018708 0.005058 0.003278 0.007106 -0.001537 -0.000452 0.004798 -0.006064 0.004490 -0.011709 0.006860 -0.003109 0.005128 0.001357 -0.000840 0.004324 -0.025453 -0.000012 -0.010746 0.005642 -0.000461 0.004465 0.020342 0.018380 0.015270 -0.028085 -0.003189 -0.001970 0.016106 -0.000115 0.005849 0.010874 0.006072 0.000196 -0.022012 0.002694 -0.000748 0.011348 -0.006712 -0.000618 0.013659 -0.003773 0.002527 -0.052817 -0.005972 -0.006439 0.054407 -0.016243 0.001734 0.023056 0.008946 0.004190 -0.014385 -0.020315 0.011761 0.001958 0.013959 -0.002751 0.007516 0.002315 -0.004036 -0.000505 -0.007203 -0.011367 -0.001537 0.002846 0.006879 -0.001437 0.003982 0.006786 0.005622 -0.011143 -0.008040 -0.007110 0.007222 0.005149 -0.002217 0.003788 0.002671 -0.006664 0.021641 0.010182 -0.004798 -0.030400 -0.014813 0.008091 -0.009207 -0.004093 0.001673 0.020831 -0.002511 -0.004773 -0.010776 0.000250 -0.004670 -0.011411 -0.000283 0.003768 -0.019221 -0.004116 -0.006144 0.016875 0.000360 -0.002913 0.006898 0.001262 0.005216 -0.001256 -0.014836 -0.001946 -0.001322 0.003724 -0.000572 0.005314 0.009938 0.015109 0.022293 -0.000364 -0.005888 -0.008216 0.004274 -0.004707 -0.004647 -0.002921 0.011230 0.011823 -0.018676 -0.001517 -0.007872 0.010279 -0.005201 -0.003061 0.011756 -0.005859 -0.020069 -0.006919 0.008541 0.009763 0.005124 0.000841 0.010528 0.005126 0.006447 -0.009447 -0.004242 -0.000830 0.003825 0.001071 -0.005758 0.004488 0.002872 -0.011930 -0.014267 -0.027599 0.016042 0.002299 0.012864 0.002003 0.006182 0.011308 -0.006557 0.007647 0.019583 0.006844 0.004747 -0.005784 0.008500 -0.006509 -0.003523 0.008481 0.012141 0.011586 -0.003278 -0.000635 0.000921 -0.000882 -0.008583 -0.012091 Nonadiabatic coupling (orthogonalized to energy difference gradient) -0.019012 -0.217740 -0.305389 0.091834 -0.108092 -0.045566 0.037119 0.192804 0.332309 -0.019045 0.030528 -0.020999 0.049614 0.000344 -0.012331 -0.082200 0.059173 -0.018683 0.067406 -0.033757 0.017935 0.037546 -0.071451 0.011200 -0.070304 0.012603 0.007403 0.011000 -0.000340 -0.001871 -0.000193 0.001582 -0.004666 -0.015053 -0.001860 0.002384 -0.004090 -0.003530 -0.000690 -0.000130 -0.001643 0.010076 0.014737 0.290310 0.106549 0.215587 -0.310534 0.169394 -0.035927 -0.048666 -0.035853 -0.033546 0.044675 -0.015340 0.014507 -0.134130 0.075880 -0.017339 -0.003598 -0.002315 -0.251275 0.308443 -0.412220 -0.015627 -0.004106 0.143032 0.008885 -0.002530 -0.003169 -0.002495 0.000350 -0.000603 -0.002325 0.002242 0.002840 -0.014440 0.000401 0.000084 0.009978 -0.000827 0.007926 0.007207 -0.001753 0.000082 0.001431 0.002432 0.008132 -0.005440 0.001919 -0.015070 0.000066 -0.002950 -0.003426 0.008700 -0.002504 -0.001886 -0.004655 -0.000134 0.000774 -0.004030 0.001138 -0.000190 0.002175 -0.004845 0.004691 -0.001916 0.003467 -0.002845 0.000123 0.003970 -0.002981 0.004297 -0.001284 0.001986 -0.003411 0.000608 -0.001201 -0.001546 0.000753 -0.000820 0.004305 0.000328 -0.001202 -0.001099 -0.000430 0.000853 -0.001930 0.000024 0.000010 0.000792 -0.001796 -0.008688 0.001938 0.001583 0.003456 -0.000800 -0.000118 0.002309 -0.002397 0.002187 -0.005462 0.002768 -0.001595 0.002580 0.000516 -0.000466 0.002011 -0.010386 -0.002191 -0.006057 0.002108 -0.000144 0.002259 0.009038 0.010505 0.008788 -0.011876 -0.000246 -0.001862 0.006948 -0.000959 0.002885 0.004712 0.002168 0.000361 -0.009939 0.002704 -0.000031 0.004613 -0.003806 -0.000587 0.006254 -0.002463 0.000815 -0.023658 -0.001991 -0.001110 0.025852 -0.010068 -0.000633 0.010075 0.004371 0.001125 -0.006628 -0.007300 0.004105 0.001211 0.005031 -0.001517 0.002991 0.001024 -0.001398 0.000125 -0.003374 -0.005277 -0.000760 0.001379 0.003102 -0.000888 0.001905 0.002916 0.002435 -0.004851 -0.003016 -0.002973 0.003058 0.001862 -0.000878 0.001667 0.001043 -0.002506 0.008391 0.003626 -0.000759 -0.010509 -0.004193 0.003075 -0.004091 -0.001914 0.001178 0.009380 -0.000630 -0.002045 -0.004647 -0.000120 -0.002287 -0.004972 -0.000287 0.001283 -0.007650 -0.001793 -0.002266 0.006939 0.000293 -0.001106 0.002781 0.000523 0.002019 -0.000730 -0.005987 -0.000809 -0.000493 0.001478 -0.000028 0.002375 0.003833 0.006689 0.008859 0.000533 -0.002871 -0.003346 0.001432 -0.002098 -0.001812 -0.001380 0.005511 0.005156 -0.008302 -0.000945 -0.003468 0.004704 -0.002533 -0.001259 0.005280 -0.002342 -0.007678 -0.002135 0.003050 0.004032 0.001611 0.000366 0.004268 0.001829 0.002576 -0.004000 -0.001865 -0.000350 0.001599 0.000491 -0.002375 0.001956 0.001251 -0.005374 -0.005890 -0.011074 0.007179 0.000836 0.005387 0.001016 0.002377 0.004576 -0.005551 0.002098 0.006442 0.003297 0.002818 -0.001538 0.004162 -0.002431 -0.000246 0.002387 0.005443 0.005018 -0.002260 -0.001448 -0.001212 0.004032 -0.002480 -0.003832 Table VIII-A Cartesian coordinates of the GFP chromophore surrounded by 27 QM water molecules at I-twisted conical intersection. See Figure 3 of the accompanying paper. Normalized "Gradient Difference" and "Nonadiabatic Coupling" vectors are also reported. H 0.9410 2.4738 -1.2557 C 0.9500 1.5330 -0.6556 C 2.1915 0.9814 -0.3480 C 2.3082 -0.2225 0.4308 C 3.5333 -0.7436 0.7549 C 4.7212 -0.0822 0.3151 O 5.8877 -0.6165 0.6928 C 4.6350 1.0923 -0.4957 C 3.4071 1.6119 -0.7972 H 1.3701 -0.7112 0.7658 H 3.6339 -1.6688 1.3411 H 6.6422 -0.0791 0.3695 H 5.5732 1.5523 -0.8550 H 3.3238 2.5434 -1.3893 C -0.2985 0.9274 -0.3346 N -1.1088 1.2502 0.7884 C -2.2578 0.6179 0.6020 H -3.1103 0.6150 1.2904 N -2.2709 -0.0977 -0.6097 H -3.0166 -0.6353 -0.9591 C -1.0325 0.1295 -1.2470 O -0.6959 -0.3406 -2.3879 O 7.8160 0.1379 -1.2803 H 8.4256 0.7751 -1.6632 H 7.3745 -0.2552 -2.0443 O 0.1317 0.3457 3.2565 H -0.2926 0.6608 2.4440 H 0.2637 -0.5898 3.1012 O -2.2479 0.0430 -4.6779 H -1.6843 0.2876 -3.9359 H -2.3318 -0.9115 -4.6105 O -5.9499 1.2077 0.6859 H -6.0074 0.2501 0.7488 H -6.1398 1.4038 -0.2388 O -4.1418 1.8224 -3.3336 H -3.6150 1.1220 -3.7323 H -3.5039 2.3393 -2.8309 O -6.5962 1.3517 -2.2251 H -5.6836 1.1092 -2.4167 H -6.8018 2.0309 -2.8670 O -7.1399 -0.9972 -0.5871 H -7.9216 -1.4966 -0.8338 H -7.0605 -0.3495 -1.2968 O -2.5550 0.0583 4.1247 H -1.6334 0.3255 4.2025 H -2.6244 -0.7057 4.7070 O -2.0551 -2.5611 4.0136 H -1.3492 -2.3992 3.3783 H -1.9807 -3.4959 4.2154 O -0.4396 3.7072 2.1139 H -1.0204 3.7581 2.8806 H -0.6037 2.8212 1.7696 O 0.4952 -2.4828 2.5566 H 0.1568 -2.4844 1.6538 H 1.2357 -3.0940 2.5404 O 0.4868 -3.3084 -0.0723 H -0.4539 -3.4589 -0.2360 H 0.7955 -2.9232 -0.8943 O 1.2982 -1.9456 -2.7634 H 0.6656 -1.5680 -2.1412 H 1.4476 -1.2373 -3.3904 O -1.9231 3.5942 -2.3231 H -2.3165 3.6213 -1.4407 H -2.0042 4.4959 -2.6406 O -2.5691 2.9161 3.9076 H -2.9065 2.0734 4.2217 H -3.2346 3.2130 3.2800 O -4.6918 3.4334 1.9545 H -4.8070 2.5786 1.5309 H -5.5351 3.8752 1.8492 O -1.6590 -2.6656 -3.5972 H -1.6013 -1.9146 -2.9916 H -0.7442 -2.9267 -3.7131 O -2.2828 -3.6773 -0.9960 H -2.4613 -3.5805 -1.9369 H -2.9945 -3.1854 -0.5738 O 5.5667 -3.3988 -0.3512 H 5.7566 -2.6622 0.2353 H 6.4372 -3.6604 -0.6725 O 6.0295 -0.3268 -3.4832 H 6.1162 -0.7634 -4.3316 H 5.3122 -0.8012 -3.0545 O -4.5424 -1.9042 -0.2809 H -4.6938 -1.6051 0.6226 H -5.4160 -2.1236 -0.6085 O -4.3554 -1.3965 2.5877 H -3.5673 -1.9103 2.7829 H -4.1900 -0.5492 3.0064 O -2.5340 4.6141 0.2960 H -1.6649 4.4922 0.6900 H -3.1162 4.0878 0.8568 O 8.3287 -2.7165 -0.6603 H 9.2124 -3.0799 -0.5439 H 8.4850 -1.7791 -0.8098 O 3.9921 -2.1511 -2.3793 H 3.1200 -2.5637 -2.3539 H 4.5765 -2.8174 -2.0098 O 1.9515 2.4311 2.9037 H 1.4566 1.7938 3.4246 H 1.3427 3.1659 2.7810 O 4.7635 2.6529 2.3840 H 4.8061 3.1545 3.1995 H 3.8224 2.4866 2.2815 Normalized Energy Difference Gradient -0.028314 0.060320 0.173246 0.133473 0.079211 -0.009771 0.030612 -0.118030 -0.127168 -0.081570 0.082032 -0.061198 0.135340 0.010169 -0.001476 -0.205022 0.102355 -0.083057 0.161085 -0.074423 0.046983 0.084663 -0.110286 0.089822 -0.143673 0.016053 -0.016912 0.028262 0.003638 0.002531 -0.001418 0.011106 -0.005016 -0.036641 -0.004678 0.006800 -0.010515 -0.003018 0.006701 0.000803 -0.017587 0.006487 0.114431 0.230813 0.288079 0.124564 0.158779 -0.212698 -0.121740 -0.103017 -0.087276 -0.021423 -0.023242 0.034284 -0.116486 0.065189 0.020488 -0.029915 -0.027943 -0.004580 0.039897 -0.485210 -0.292891 -0.111424 0.156604 0.223874 0.021740 -0.005129 -0.007210 -0.005986 0.000522 -0.001701 -0.006003 0.004969 0.006695 -0.037430 0.003919 -0.000516 0.030712 -0.006777 0.022580 0.017749 -0.003985 -0.002286 0.000939 0.005336 0.017288 -0.008421 0.000993 -0.027085 0.000103 -0.005753 -0.008162 0.021356 -0.005467 -0.005481 -0.011184 -0.000686 0.002298 -0.010115 0.002472 -0.000154 0.005807 -0.010362 0.012770 -0.003824 0.006594 -0.008182 -0.000942 0.009073 -0.008380 0.010740 -0.002710 0.004837 -0.008730 0.001166 -0.003041 -0.003842 0.001697 -0.002091 0.010167 0.001281 -0.002989 -0.002570 -0.001133 0.002060 -0.004733 -0.000259 0.000085 0.000922 -0.003421 -0.018708 0.005058 0.003278 0.007106 -0.001537 -0.000452 0.004798 -0.006064 0.004490 -0.011709 0.006860 -0.003109 0.005128 0.001357 -0.000840 0.004324 -0.025453 -0.000012 -0.010746 0.005642 -0.000461 0.004465 0.020342 0.018380 0.015270 -0.028085 -0.003189 -0.001970 0.016106 -0.000115 0.005849 0.010874 0.006072 0.000196 -0.022012 0.002694 -0.000748 0.011348 -0.006712 -0.000618 0.013659 -0.003773 0.002527 -0.052817 -0.005972 -0.006439 0.054407 -0.016243 0.001734 0.023056 0.008946 0.004190 -0.014385 -0.020315 0.011761 0.001958 0.013959 -0.002751 0.007516 0.002315 -0.004036 -0.000505 -0.007203 -0.011367 -0.001537 0.002846 0.006879 -0.001437 0.003982 0.006786 0.005622 -0.011143 -0.008040 -0.007110 0.007222 0.005149 -0.002217 0.003788 0.002671 -0.006664 0.021641 0.010182 -0.004798 -0.030400 -0.014813 0.008091 -0.009207 -0.004093 0.001673 0.020831 -0.002511 -0.004773 -0.010776 0.000250 -0.004670 -0.011411 -0.000283 0.003768 -0.019221 -0.004116 -0.006144 0.016875 0.000360 -0.002913 0.006898 0.001262 0.005216 -0.001256 -0.014836 -0.001946 -0.001322 0.003724 -0.000572 0.005314 0.009938 0.015109 0.022293 -0.000364 -0.005888 -0.008216 0.004274 -0.004707 -0.004647 -0.002921 0.011230 0.011823 -0.018676 -0.001517 -0.007872 0.010279 -0.005201 -0.003061 0.011756 -0.005859 -0.020069 -0.006919 0.008541 0.009763 0.005124 0.000841 0.010528 0.005126 0.006447 -0.009447 -0.004242 -0.000830 0.003825 0.001071 -0.005758 0.004488 0.002872 -0.011930 -0.014267 -0.027599 0.016042 0.002299 0.012864 0.002003 0.006182 0.011308 -0.006557 0.007647 0.019583 0.006844 0.004747 -0.005784 0.008500 -0.006509 -0.003523 0.008481 0.012141 0.011586 -0.003278 -0.000635 0.000921 -0.000882 -0.008583 -0.012091 Nonadiabatic coupling (orthogonalized to energy difference gradient) -0.019012 -0.217740 -0.305389 0.091834 -0.108092 -0.045566 0.037119 0.192804 0.332309 -0.019045 0.030528 -0.020999 0.049614 0.000344 -0.012331 -0.082200 0.059173 -0.018683 0.067406 -0.033757 0.017935 0.037546 -0.071451 0.011200 -0.070304 0.012603 0.007403 0.011000 -0.000340 -0.001871 -0.000193 0.001582 -0.004666 -0.015053 -0.001860 0.002384 -0.004090 -0.003530 -0.000690 -0.000130 -0.001643 0.010076 0.014737 0.290310 0.106549 0.215587 -0.310534 0.169394 -0.035927 -0.048666 -0.035853 -0.033546 0.044675 -0.015340 0.014507 -0.134130 0.075880 -0.017339 -0.003598 -0.002315 -0.251275 0.308443 -0.412220 -0.015627 -0.004106 0.143032 0.008885 -0.002530 -0.003169 -0.002495 0.000350 -0.000603 -0.002325 0.002242 0.002840 -0.014440 0.000401 0.000084 0.009978 -0.000827 0.007926 0.007207 -0.001753 0.000082 0.001431 0.002432 0.008132 -0.005440 0.001919 -0.015070 0.000066 -0.002950 -0.003426 0.008700 -0.002504 -0.001886 -0.004655 -0.000134 0.000774 -0.004030 0.001138 -0.000190 0.002175 -0.004845 0.004691 -0.001916 0.003467 -0.002845 0.000123 0.003970 -0.002981 0.004297 -0.001284 0.001986 -0.003411 0.000608 -0.001201 -0.001546 0.000753 -0.000820 0.004305 0.000328 -0.001202 -0.001099 -0.000430 0.000853 -0.001930 0.000024 0.000010 0.000792 -0.001796 -0.008688 0.001938 0.001583 0.003456 -0.000800 -0.000118 0.002309 -0.002397 0.002187 -0.005462 0.002768 -0.001595 0.002580 0.000516 -0.000466 0.002011 -0.010386 -0.002191 -0.006057 0.002108 -0.000144 0.002259 0.009038 0.010505 0.008788 -0.011876 -0.000246 -0.001862 0.006948 -0.000959 0.002885 0.004712 0.002168 0.000361 -0.009939 0.002704 -0.000031 0.004613 -0.003806 -0.000587 0.006254 -0.002463 0.000815 -0.023658 -0.001991 -0.001110 0.025852 -0.010068 -0.000633 0.010075 0.004371 0.001125 -0.006628 -0.007300 0.004105 0.001211 0.005031 -0.001517 0.002991 0.001024 -0.001398 0.000125 -0.003374 -0.005277 -0.000760 0.001379 0.003102 -0.000888 0.001905 0.002916 0.002435 -0.004851 -0.003016 -0.002973 0.003058 0.001862 -0.000878 0.001667 0.001043 -0.002506 0.008391 0.003626 -0.000759 -0.010509 -0.004193 0.003075 -0.004091 -0.001914 0.001178 0.009380 -0.000630 -0.002045 -0.004647 -0.000120 -0.002287 -0.004972 -0.000287 0.001283 -0.007650 -0.001793 -0.002266 0.006939 0.000293 -0.001106 0.002781 0.000523 0.002019 -0.000730 -0.005987 -0.000809 -0.000493 0.001478 -0.000028 0.002375 0.003833 0.006689 0.008859 0.000533 -0.002871 -0.003346 0.001432 -0.002098 -0.001812 -0.001380 0.005511 0.005156 -0.008302 -0.000945 -0.003468 0.004704 -0.002533 -0.001259 0.005280 -0.002342 -0.007678 -0.002135 0.003050 0.004032 0.001611 0.000366 0.004268 0.001829 0.002576 -0.004000 -0.001865 -0.000350 0.001599 0.000491 -0.002375 0.001956 0.001251 -0.005374 -0.005890 -0.011074 0.007179 0.000836 0.005387 0.001016 0.002377 0.004576 -0.005551 0.002098 0.006442 0.003297 0.002818 -0.001538 0.004162 -0.002431 -0.000246 0.002387 0.005443 0.005018 -0.002260 -0.001448 -0.001212 0.004032 -0.002480 -0.003832 Table VIII-B Cartesian coordinates of the GFP chromophore surrounded by 27 MM water molecules at I-twisted conical intersection. See Figure 3 of the accompanying paper. Normalized "Gradient Difference" and "Nonadiabatic Coupling" vectors are also reported. ----- QM ------ H 0.9266 2.4542 -1.2803 C 0.9800 1.5094 -0.7066 C 2.2099 0.9692 -0.3647 C 2.3109 -0.2190 0.4248 C 3.5391 -0.7616 0.7483 C 4.7156 -0.1299 0.2818 O 5.8876 -0.7481 0.5937 C 4.6524 1.0553 -0.4811 C 3.4237 1.6040 -0.7911 H 1.3823 -0.6990 0.7646 H 3.6183 -1.6729 1.3576 H 6.6348 -0.2905 0.1429 H 5.5832 1.5468 -0.8017 H 3.3602 2.5439 -1.3598 C -0.2771 0.9230 -0.3585 N -1.0279 1.2317 0.7741 C -2.2381 0.6420 0.6107 H -3.0772 0.7237 1.3223 N -2.3194 -0.0845 -0.5691 H -3.0847 -0.6843 -0.8207 C -1.0778 0.0428 -1.2209 O -0.7757 -0.5374 -2.3157 ----- MM ------ O 7.8227 -0.0834 -1.2944 H 8.3682 0.6771 -1.6592 H 7.1726 -0.2303 -2.0861 O 0.0097 0.3692 3.0501 H -0.3516 0.7318 2.1429 H 0.1957 -0.6115 2.8402 O -2.2725 0.0783 -4.2781 H -1.5993 -0.0639 -3.4993 H -2.4017 -0.9035 -4.4701 O -5.7150 1.3326 0.6053 H -6.0834 0.3919 0.6697 H -5.9653 1.4651 -0.3755 O -4.0985 1.6497 -3.0783 H -3.4374 1.1013 -3.6417 H -3.4250 2.3778 -2.8051 O -6.4726 1.2727 -2.0501 H -5.5187 1.3672 -2.4537 H -6.9031 1.8799 -2.7259 O -6.8789 -0.9979 -0.6440 H -7.7743 -1.3851 -0.8813 H -6.7962 -0.2059 -1.2924 O -2.5166 0.1993 4.1064 H -1.5367 0.3965 3.8871 H -2.3839 -0.8031 4.2280 O -2.1022 -2.5025 3.7611 H -1.1941 -2.4665 3.2805 H -2.0427 -3.4039 4.2023 O -0.4827 3.4276 1.9693 H -1.1573 3.3096 2.7357 H -0.6954 2.5210 1.4688 O 0.3051 -2.3476 2.5332 H 0.2681 -2.5929 1.5263 H 1.1524 -2.8532 2.7311 O 0.3208 -2.9586 -0.0294 H -0.6164 -3.2508 -0.3401 H 0.7351 -2.6989 -0.9232 O 1.2919 -1.8586 -2.4478 H 0.4293 -1.2487 -2.3596 H 1.6916 -1.3190 -3.1958 O -2.3592 3.5334 -2.2747 H -2.4268 3.7924 -1.2796 H -1.9520 4.3787 -2.6252 O -2.5130 2.9069 3.6421 H -2.6798 1.9656 3.9944 H -3.3528 3.0938 3.0919 O -4.5475 3.3423 1.8961 H -4.9806 2.5452 1.4028 H -5.3727 3.8929 2.0557 O -1.6572 -2.5953 -3.3922 H -1.3063 -1.7323 -2.9031 H -0.7840 -3.0115 -3.6636 O -2.1835 -3.4595 -0.8642 H -2.1975 -3.2969 -1.8715 H -3.0882 -3.0512 -0.6166 O 5.5044 -3.2242 -0.4808 H 5.5995 -2.4068 0.1175 H 6.5103 -3.3290 -0.6296 O 6.0962 -0.4897 -3.2696 H 5.9766 -0.6402 -4.2542 H 5.3075 -1.0714 -2.9479 O -4.3936 -1.9983 -0.2342 H -4.4181 -1.8627 0.7846 H -5.3678 -1.7446 -0.4218 O -4.2401 -1.4332 2.3982 H -3.5153 -1.9961 2.8455 H -4.1766 -0.6573 3.0423 O -2.4779 4.2943 0.2750 H -1.6670 4.1765 0.8838 H -3.2259 4.0263 0.9121 O 8.1769 -2.7562 -0.7363 H 9.1539 -2.9643 -0.6607 H 8.1423 -1.7554 -0.9349 O 4.0934 -2.0762 -2.4807 H 3.1155 -2.2394 -2.2611 H 4.5436 -2.6600 -1.7650 O 1.9010 2.4058 2.8470 H 1.3098 1.6233 3.1188 H 1.1321 2.9940 2.5199 O 4.5440 2.6522 2.3985 H 4.6907 3.1861 3.2296 H 3.5323 2.5020 2.4822 Normalized Energy Difference Gradient -0.0201255 0.0634142 0.1667930 0.0606544 0.0645803 -0.0264415 0.0678377 -0.1483329 -0.0927143 -0.0500467 0.1037310 -0.0765446 0.0697345 0.0091968 -0.0033435 -0.1263168 0.0904908 -0.0674151 0.1124085 -0.0592481 0.0288447 0.0372892 -0.0853789 0.0773462 -0.1158487 -0.0163038 -0.0072794 0.0246550 0.0056192 0.0021903 0.0007118 0.0077502 -0.0038652 -0.0307039 -0.0044507 0.0069546 -0.0065749 -0.0048540 0.0021270 -0.0005504 -0.0133048 0.0045249 0.1404649 0.2487985 0.3095543 0.1308520 0.1025949 -0.2744644 -0.1470530 -0.0729837 -0.0431680 -0.0257827 -0.0181032 0.0313092 -0.0845535 0.0579863 0.0011701 -0.0334828 -0.0251545 -0.0071832 0.0107206 -0.4823235 -0.2453081 -0.1128739 0.1783219 0.2426403 0.0316310 -0.0013787 -0.0203737 -0.0108938 -0.0013968 0.0062919 -0.0116113 0.0025185 0.0134250 -0.0587379 0.0002026 -0.0304081 0.0447127 0.0059537 0.0477313 0.0315650 -0.0046777 0.0102158 0.0150926 -0.0088209 0.0554997 -0.0249437 0.0149507 -0.0699996 -0.0066779 -0.0046350 -0.0228250 0.0330066 -0.0085257 -0.0052511 -0.0144753 -0.0001065 0.0026858 -0.0141479 0.0042118 -0.0010247 0.0224359 -0.0167644 0.0256207 -0.0105951 0.0078006 -0.0173349 -0.0088200 0.0145967 -0.0144102 0.0183947 -0.0048632 0.0073505 -0.0111413 0.0040196 -0.0066276 -0.0062802 0.0025868 -0.0032809 0.0182977 0.0051307 0.0010311 -0.0062565 -0.0019449 -0.0004959 -0.0097891 -0.0009448 -0.0019566 -0.0054837 0.0020782 -0.0345823 0.0095855 -0.0000405 0.0187829 0.0034684 -0.0040879 0.0137831 -0.0088541 0.0133311 -0.0181463 0.0093987 -0.0075458 0.0093734 0.0038034 -0.0043920 0.0054208 -0.0490845 -0.0263436 -0.0091952 0.0136115 0.0125305 0.0099544 0.0406406 0.0408881 0.0248691 -0.0424651 0.0048323 -0.0075136 0.0265601 -0.0042820 0.0063792 0.0163165 0.0037819 -0.0018937 -0.0541212 0.0196186 -0.0171269 0.0155607 -0.0197371 0.0067174 0.0336631 -0.0087666 0.0091259 -0.0826420 0.0030954 -0.0093681 0.0994096 -0.0309837 -0.0106261 0.0320852 0.0068634 0.0053481 -0.0044846 -0.0414726 0.0221236 0.0013936 0.0252730 -0.0069146 0.0067822 0.0124527 -0.0055615 -0.0067866 -0.0174661 -0.0238219 0.0022733 0.0060169 0.0146052 -0.0011856 0.0107326 0.0117690 0.0142183 -0.0228645 -0.0141298 -0.0131819 0.0109267 0.0066033 -0.0046809 0.0071160 0.0041242 0.0024598 0.0470116 0.0326779 -0.0145028 -0.0648677 -0.0440379 0.0081717 -0.0171889 -0.0115367 -0.0009843 0.0414169 -0.0036498 -0.0017786 -0.0220594 -0.0029630 -0.0056373 -0.0203140 0.0016164 0.0031027 -0.0371188 -0.0103713 -0.0052267 0.0329981 0.0033043 -0.0045551 0.0137215 0.0042671 0.0088690 -0.0085532 -0.0272511 -0.0013168 0.0032765 0.0098969 -0.0018946 0.0083528 0.0165267 0.0309891 0.0316130 -0.0038053 -0.0138482 -0.0145028 0.0064572 -0.0133131 -0.0084818 0.0000970 0.0187721 0.0207767 -0.0249541 -0.0033340 -0.0105546 0.0122820 -0.0085620 -0.0063450 0.0154103 -0.0069219 -0.0416995 -0.0044922 0.0116167 0.0203064 0.0050229 -0.0021057 0.0189842 0.0049442 0.0149709 -0.0155095 -0.0061608 -0.0055798 0.0048259 0.0016003 -0.0114675 0.0073635 0.0054806 -0.0127789 -0.0268063 -0.0297320 0.0142629 0.0136010 0.0137300 0.0037114 0.0163156 0.0123566 -0.0331239 0.0095087 0.0306309 0.0234103 -0.0002345 -0.0091120 0.0214484 -0.0023169 -0.0116069 0.0032692 0.0238848 0.0307119 0.0001056 -0.0075104 -0.0102540 0.0037883 -0.0114087 -0.0187734 Nonadiabatic coupling (orthogonalized to energy difference gradient) -0.0180144 -0.2029288 -0.2945643 0.0831792 -0.1019418 -0.0686807 0.0516469 0.1759562 0.3437655 -0.0044360 0.0491404 -0.0257372 0.0276295 -0.0030325 -0.0134566 -0.0583442 0.0636450 -0.0199839 0.0549345 -0.0244349 0.0138782 0.0264778 -0.0701741 0.0087442 -0.0693296 0.0052380 0.0177811 0.0148083 -0.0016013 -0.0031136 -0.0000089 0.0013795 -0.0046161 -0.0132294 -0.0017646 0.0003964 -0.0036080 -0.0027983 -0.0000042 0.0002455 -0.0029408 0.0083000 0.0420452 0.3096975 0.1332313 0.2022585 -0.3318907 0.1481099 -0.0208484 -0.0260205 -0.0085118 -0.0269488 0.0443146 -0.0127065 0.0246363 -0.1366737 0.0594772 -0.0167081 -0.0051142 -0.0030218 -0.2836767 0.2749620 -0.4224860 -0.0081063 -0.0131091 0.1419992 -0.0014779 0.0000647 0.0009521 0.0005091 0.0000653 -0.0002942 0.0005424 -0.0001179 -0.0006272 0.0027444 -0.0000095 0.0014209 -0.0020893 -0.0002778 -0.0022305 -0.0014750 0.0002189 -0.0004778 -0.0007053 0.0004119 -0.0025928 0.0011657 -0.0006983 0.0032709 0.0003121 0.0002169 0.0010665 -0.0015426 0.0003985 0.0002449 0.0006766 0.0000047 -0.0001252 0.0006609 -0.0001973 0.0000481 -0.0010485 0.0007831 -0.0011973 0.0004947 -0.0003645 0.0008100 0.0004122 -0.0006817 0.0006733 -0.0008595 0.0002276 -0.0003430 0.0005210 -0.0001875 0.0003093 0.0002937 -0.0001212 0.0001537 -0.0008549 -0.0002395 -0.0000482 0.0002919 0.0000910 0.0000236 0.0004572 0.0000444 0.0000914 0.0002564 -0.0000975 0.0016156 -0.0004480 0.0000017 -0.0008777 -0.0001618 0.0001908 -0.0006435 0.0004139 -0.0006227 0.0008479 -0.0004386 0.0003528 -0.0004384 -0.0001782 0.0002056 -0.0002535 0.0022940 0.0012310 0.0004294 -0.0006356 -0.0005856 -0.0004651 -0.0018986 -0.0019106 -0.0011624 0.0019842 -0.0002260 0.0003505 -0.0012413 0.0002000 -0.0002977 -0.0007620 -0.0001767 0.0000885 0.0025290 -0.0009162 0.0008001 -0.0007273 0.0009222 -0.0003141 -0.0015724 0.0004094 -0.0004264 0.0038615 -0.0001449 0.0004380 -0.0046446 0.0014473 0.0004963 -0.0014991 -0.0003208 -0.0002495 0.0002095 0.0019383 -0.0010343 -0.0000652 -0.0011808 0.0003233 -0.0003164 -0.0005822 0.0002598 0.0003171 0.0008162 0.0011130 -0.0001064 -0.0002816 -0.0006821 0.0000553 -0.0005010 -0.0005496 -0.0006645 0.0010685 0.0006604 0.0006159 -0.0005101 -0.0003087 0.0002190 -0.0003322 -0.0001928 -0.0001148 -0.0021969 -0.0015263 0.0006772 0.0030307 0.0020580 -0.0003819 0.0008033 0.0005391 0.0000464 -0.0019351 0.0001708 0.0000834 0.0010307 0.0001381 0.0002638 0.0009492 -0.0000756 -0.0001447 0.0017340 0.0004846 0.0002443 -0.0015422 -0.0001546 0.0002131 -0.0006413 -0.0001995 -0.0004144 0.0003991 0.0012737 0.0000615 -0.0001530 -0.0004625 0.0000882 -0.0003900 -0.0007722 -0.0014477 -0.0014774 0.0001775 0.0006468 0.0006772 -0.0003020 0.0006221 0.0003958 -0.0000046 -0.0008770 -0.0009709 0.0011655 0.0001555 0.0004930 -0.0005739 0.0004005 0.0002961 -0.0007199 0.0003231 0.0019484 0.0002102 -0.0005428 -0.0009485 -0.0002342 0.0000982 -0.0008866 -0.0002311 -0.0006992 0.0007248 0.0002880 0.0002613 -0.0002260 -0.0000745 0.0005361 -0.0003441 -0.0002563 0.0005972 0.0012526 0.0013890 -0.0006660 -0.0006358 -0.0006417 -0.0001730 -0.0007623 -0.0005773 0.0015481 -0.0004443 -0.0014313 -0.0010939 0.0000108 0.0004256 -0.0010021 0.0001081 0.0005417 -0.0001532 -0.0011159 -0.0014348 -0.0000050 0.0003505 0.0004792 -0.0001767 0.0005329 0.0008776 Table IX-A Cartesian coordinates of the PYP chromophore surrounded by one QM and 50 MM water molecules. S0 trans minimum. See Table 2 of the accompanying paper. E(S0)=101.276692; E(S1)=101.129458; E(S2)=-101.121718 ----- QM ------ C 1.3794 -0.6280 -0.2104 C 1.4175 -0.4040 1.1752 C 2.6293 -0.4173 1.8610 C 3.8098 -0.6270 1.1299 C 3.7845 -0.8767 -0.2491 C 2.5619 -0.9028 -0.9112 O 4.9968 -0.5418 1.8287 H 0.4773 -0.2782 1.7392 H 2.6584 -0.2872 2.9516 H 4.7192 -1.0505 -0.7956 H 2.5277 -1.1326 -1.9854 H 5.7228 -0.8716 1.2647 C 0.1255 -0.5439 -0.9409 C -0.8120 0.3650 -0.5814 C -2.0943 0.4837 -1.2589 O -3.0355 1.0889 -0.5154 O -2.3833 0.1163 -2.4189 C -4.3594 1.2034 -1.0513 H -4.8458 0.2033 -1.0009 H -4.8447 1.9340 -0.3598 H -4.3305 1.5865 -2.0955 H -0.6752 1.0418 0.2763 H -0.0055 -1.2268 -1.7968 O 6.7279 -2.6748 1.5649 H 6.3545 -3.0604 2.3646 H 7.5861 -2.3348 1.8353 ----- MM ------ O 1.4779 2.5056 1.6971 H 1.6288 1.5454 1.3945 H 1.9200 3.0494 0.9486 O -1.4956 -3.7289 -3.2288 H -2.2864 -3.4166 -2.6577 H -1.3347 -4.5995 -2.7180 O -1.6384 0.8004 2.7089 H -1.0958 1.0523 3.5348 H -1.6239 1.7172 2.2622 O 4.9434 1.9646 2.6195 H 5.0135 2.3323 1.6666 H 4.9221 0.9845 2.3045 O -0.9227 -5.8343 -1.5405 H 0.1015 -5.7578 -1.4666 H -1.0172 -6.8348 -1.5896 O 0.9595 -3.7978 0.8146 H -0.0317 -3.6704 0.6010 H 1.1568 -4.4626 0.0638 O -4.0936 3.1150 -4.1055 H -3.1357 3.3938 -3.8845 H -4.5654 3.6549 -3.3796 O 2.5739 3.9210 -0.3371 H 2.8323 3.3169 -1.1265 H 3.5261 4.1059 -0.0495 O 3.1827 2.1223 -2.2417 H 3.5808 1.3666 -2.8063 H 2.2732 2.1912 -2.7113 O 0.0141 1.6161 4.7662 H 0.3008 0.6666 5.0310 H 0.9614 1.9858 4.6758 O 3.7615 -3.5686 3.1537 H 4.3055 -2.9717 3.7719 H 2.8092 -3.3913 3.4670 O -0.4841 0.1334 -4.1789 H -0.9113 -0.6128 -4.7455 H -1.2648 0.1130 -3.4940 O -1.7044 -3.8491 0.1893 H -1.5456 -4.6834 -0.3808 H -2.4013 -3.4301 -0.4330 O 1.3014 -3.5545 -3.2180 H 0.3007 -3.5036 -3.3910 H 1.6096 -2.7354 -3.7556 O 0.6250 2.3791 -3.2261 H 0.2457 1.5194 -3.6464 H -0.1111 2.9923 -3.5755 O -4.4126 -1.0855 -3.3974 H -3.5793 -0.5681 -3.0413 H -4.4898 -0.5529 -4.2627 O 3.7181 -4.1169 0.5031 H 2.7714 -3.7649 0.6252 H 3.8885 -4.0484 1.5134 O 1.7131 -5.3323 -1.2923 H 1.7021 -4.6700 -2.0873 H 2.6875 -5.2637 -1.0186 O -1.6114 -2.0095 -5.3153 H -1.5987 -2.6965 -4.5542 H -1.7857 -2.5886 -6.1148 O 5.2932 -1.4863 4.2486 H 4.6265 -0.9542 4.8280 H 5.0807 -1.1064 3.3157 O 3.4074 -0.0266 5.4351 H 3.1549 0.9155 5.1386 H 2.4630 -0.4021 5.5453 O -5.1071 1.1089 2.4192 H -5.9500 1.4750 1.9792 H -4.5905 1.9775 2.5773 O -3.5058 -0.9726 2.0660 H -4.1729 -0.2077 2.2678 H -2.7489 -0.2994 2.2745 O -3.6673 3.4419 2.6281 H -2.7553 3.4858 2.1614 H -3.2278 3.4346 3.5575 O 4.9908 2.3796 -0.0966 H 4.4075 2.1807 -0.9068 H 5.7621 1.7724 -0.4061 O -3.5405 -2.9139 -1.6053 H -3.9462 -2.3199 -2.3386 H -4.2595 -2.6861 -0.9099 O -2.1860 3.2425 4.8971 H -1.3491 2.6533 4.8762 H -2.1830 3.5523 5.8501 O -5.4713 4.2342 0.7244 H -6.1787 3.5612 1.0091 H -4.7934 4.0895 1.4781 O 4.3051 0.1262 -3.7688 H 4.9734 -0.5175 -3.3312 H 4.8978 0.4583 -4.5106 O 6.3029 -1.5313 -2.7921 H 6.8709 -2.1350 -3.3611 H 6.1199 -2.2339 -2.0539 O 1.9212 -1.2326 -4.4355 H 1.1246 -0.5967 -4.4403 H 2.7419 -0.6521 -4.2812 O 1.0000 -2.9400 3.3683 H -0.0160 -3.0108 3.3033 H 1.1061 -3.2373 2.3915 O 0.8443 -0.9303 5.1931 H -0.0536 -1.3551 5.4621 H 1.0184 -1.6884 4.5239 O -1.7373 -2.9094 2.7751 H -2.4235 -2.1896 2.5215 H -1.7629 -3.3661 1.8600 O -3.3442 6.0406 -2.4661 H -3.6077 6.9368 -2.1016 H -4.1736 5.4728 -2.2651 O -1.5500 -2.1306 5.3937 H -2.4600 -2.2116 5.8066 H -1.6931 -2.4903 4.4474 O 2.6478 2.2649 4.1208 H 2.1790 2.4972 3.2401 H 3.5877 2.3142 3.7169 O 6.7800 0.5759 -0.9332 H 6.8218 -0.1722 -1.6185 H 7.4951 0.3405 -0.2365 O 5.9377 -3.2948 -0.8414 H 5.0789 -3.7010 -0.4549 H 6.3296 -3.1075 0.0945 O -0.0816 3.6935 -0.9191 H 0.8441 4.0434 -0.6613 H 0.2494 3.0825 -1.6685 O -1.1787 3.2552 1.5513 H -0.1954 3.1381 1.8012 H -0.9743 3.5162 0.5831 O -1.6807 4.0487 -3.1255 H -1.2519 4.0692 -2.2005 H -2.2190 4.9138 -2.9807 O -5.2034 0.9497 -5.1471 H -5.1284 1.2061 -6.1157 H -4.7494 1.7928 -4.7522 O -7.1740 2.0280 0.8269 H -7.4062 2.3576 -0.1096 H -7.3566 1.0506 0.5720 O -6.7869 0.2057 -3.0205 H -6.4592 0.5456 -3.9275 H -6.0104 -0.4595 -3.0240 O -5.3811 4.3319 -1.9468 H -6.2330 3.7677 -1.9573 H -5.3618 4.3881 -0.9163 O -5.2394 -2.1502 0.3789 H -4.5543 -1.6664 0.9787 H -5.6600 -2.7217 1.0929 O -7.3308 -0.4169 -0.3249 H -7.3073 -0.3551 -1.3386 H -6.6075 -1.1035 -0.1202 O -7.5132 2.5700 -1.8697 H -8.4233 2.7033 -2.2769 H -7.2555 1.6672 -2.2854 O 8.4380 0.0774 1.1642 H 9.3668 0.4054 1.3558 H 8.0101 0.2550 2.0836 O 7.2593 0.5010 3.5354 H 6.5746 1.2503 3.5082 H 6.7793 -0.1866 4.1072 Table IX-B Cartesian coordinates of the PYP chromophore surrounded by one QM and 50 MM water molecules. S0 cis minimum. See Table 2 of the accompanying paper. E(S0)=-101.283489; E(S1)=101.143790; E(S2)=-101.130528 ----- QM ------ C -0.2691 -3.5803 -2.6707 C -1.0064 -2.8147 -0.5255 C -0.6495 -2.6446 0.8815 C -0.1397 -1.5422 1.4778 C 0.1049 -0.2244 0.9289 C 0.1027 0.0455 -0.4469 C 0.2489 1.3434 -0.9187 C 0.3841 2.3949 0.0073 C 0.4498 2.1409 1.3886 C 0.3142 0.8318 1.8363 O 0.0284 -3.3023 -1.2905 O -2.0724 -2.6442 -1.1071 O 0.4303 3.6672 -0.5132 H -0.5531 -2.6305 -3.1850 H 0.6907 -4.0000 -3.0633 H -1.1061 -4.3204 -2.7316 H -0.8699 -3.5498 1.4808 H 0.0608 -1.6282 2.5661 H -0.0143 -0.7680 -1.1789 H 0.2706 1.5528 -1.9983 H 0.6233 2.9705 2.0918 H 0.3698 0.6239 2.9165 H 0.5334 4.3062 0.2198 O 2.5442 4.6216 1.5851 H 1.7674 5.2051 1.5846 H 2.6237 4.3215 2.5090 ----- MM ------ O -3.4639 0.8185 -2.7216 H -3.3973 1.4858 -1.9617 H -2.6216 1.0755 -3.2441 O 3.3864 -1.0510 2.9285 H 2.6182 -1.5394 3.3939 H 3.9112 -0.8133 3.7719 O -2.9172 -0.7797 3.2167 H -2.6491 -0.0894 2.5273 H -3.8056 -0.9885 2.7600 O -1.2511 3.9628 -2.4321 H -0.5197 4.4227 -2.9903 H -0.5744 3.8487 -1.6493 O 2.8348 -4.3283 -3.6353 H 3.0126 -3.6612 -2.8885 H 2.6062 -3.6844 -4.3982 O 4.5056 -0.1919 5.3017 H 4.5752 0.7295 4.8313 H 5.4072 -0.1921 5.7466 O 0.7269 1.9515 5.3363 H 1.3999 1.2372 5.6196 H -0.0185 1.2716 5.4932 O 0.9497 -5.4467 0.2092 H 0.6588 -4.6667 -0.3780 H 0.7058 -6.2176 -0.4162 O -1.2408 1.7084 -4.0098 H -0.2219 1.7705 -4.1153 H -1.3193 2.6168 -3.5496 O 1.4745 1.9522 -3.9745 H 2.3734 2.0838 -3.4928 H 1.6248 0.9324 -3.9432 O -0.7217 -3.7078 -6.1176 H -0.6252 -3.0834 -6.9127 H -1.5504 -3.2897 -5.6809 O -3.5438 1.2284 1.1070 H -3.2971 1.8893 1.8516 H -3.4222 1.8414 0.3034 O 0.6302 5.6888 4.0461 H 0.3299 5.9215 3.0992 H -0.2029 5.2615 4.4485 O 2.5370 -2.3862 -1.6093 H 2.8917 -2.6085 -0.6596 H 1.5871 -2.7068 -1.3897 O 1.8807 -0.4742 5.9742 H 1.7974 -1.3243 5.4091 H 2.8992 -0.3911 5.9020 O 4.0042 1.1782 1.3937 H 3.6968 0.3524 1.9122 H 4.0236 0.6790 0.4914 O 1.9444 -0.6591 -3.6592 H 2.1893 -1.2741 -2.8845 H 1.8867 -1.3636 -4.3977 O 1.7178 -2.6677 -5.4846 H 1.5116 -2.1416 -6.3374 H 0.8540 -3.2016 -5.6137 O 1.8961 -4.6636 2.5800 H 2.1796 -5.5699 2.9094 H 1.4759 -4.9703 1.6869 O 2.4492 3.7303 4.1474 H 1.8173 3.0810 4.6204 H 1.8830 4.5782 4.2734 O 4.5717 2.0547 3.9336 H 4.4790 1.8888 2.9295 H 3.8792 2.8035 4.0304 O 3.1954 -2.8702 0.8920 H 2.8181 -3.5528 1.5447 H 3.4081 -2.1247 1.5577 O 0.0673 5.7936 1.3559 H -0.9104 5.4870 1.2472 H 0.1626 6.3148 0.4741 O -2.3378 4.6415 1.0918 H -2.7306 4.0981 0.3310 H -2.6156 4.0544 1.8790 O -2.3805 -4.4336 3.0720 H -2.3853 -5.3572 2.6597 H -3.1949 -4.0965 2.5585 O -1.2446 -2.4292 4.4840 H -1.6576 -3.2811 4.0806 H -1.9158 -1.8184 3.9909 O -2.8247 -2.5807 -4.7388 H -3.6265 -2.1669 -4.2538 H -3.0071 -3.5119 -4.3313 O -4.5250 -3.8302 1.4293 H -4.6056 -3.4766 0.4691 H -4.9070 -2.9551 1.7813 O 1.0033 4.6908 -3.6606 H 1.2621 3.7497 -3.9557 H 1.8069 4.9426 -3.0836 O 1.5906 -6.6586 -3.8756 H 2.3159 -7.1233 -4.3951 H 2.0942 -5.7657 -3.7382 O 0.1724 -7.2905 -1.6454 H 0.6799 -7.0338 -2.5015 H 0.1198 -8.2843 -1.7879 O -4.8360 -1.3369 -3.3895 H -5.6442 -0.9175 -3.8151 H -4.3099 -0.4895 -3.1123 O 1.4678 -2.5173 4.2300 H 1.6023 -3.3753 3.6829 H 0.4518 -2.5882 4.3604 O -4.9696 -1.0535 1.4475 H -4.5889 -0.1233 1.2412 H -4.9611 -1.4099 0.4874 O -3.4545 -6.3047 1.1677 H -4.1951 -6.9679 1.3120 H -3.9642 -5.4145 1.2035 O 3.7786 2.2378 -2.6296 H 3.7231 2.6766 -1.6995 H 4.7315 2.4538 -2.8664 O 3.7335 3.4065 -0.2124 H 3.8913 2.6178 0.4233 H 3.2373 3.9328 0.5541 O 3.8912 -0.0190 -0.9762 H 3.4648 -0.8915 -1.2723 H 3.7298 0.6005 -1.7651 O -1.1824 3.8695 5.0452 H -1.8423 3.3410 5.6099 H -0.3726 3.2629 5.2038 O -2.8246 2.8744 3.1273 H -3.0513 2.3229 3.9572 H -2.1486 3.4055 3.6832 O -0.8897 -0.1676 5.9714 H -1.1008 -1.0590 5.5112 H 0.0377 -0.4354 6.3007 O -3.1021 -5.0185 -3.6832 H -2.4361 -5.6250 -4.1686 H -2.9447 -5.3949 -2.7434 O -4.6071 -2.3999 -0.8780 H -4.8080 -2.1401 -1.8469 H -3.5837 -2.4844 -1.0212 O -2.2681 -6.0274 -1.3035 H -2.6284 -6.2050 -0.3660 H -1.4004 -6.5591 -1.3470 O -0.9545 -6.1728 -4.8974 H -0.8103 -5.3554 -5.4918 H -0.0098 -6.4119 -4.6086 O 0.3298 -1.4302 -7.5057 H -0.3195 -0.9630 -6.8495 H 0.3324 -0.7604 -8.2534 O -1.3765 -0.4477 -5.7466 H -1.9929 -1.1293 -5.3010 H -1.4212 0.3555 -5.1179 O -2.8519 1.6820 5.6327 H -3.6391 1.2622 6.0956 H -2.1651 0.9295 5.7668 O -3.3205 3.0767 -1.0082 H -4.0670 3.6061 -1.4316 H -2.5334 3.4341 -1.5756 O 2.9198 5.4389 -1.8252 H 3.1591 4.6464 -1.2176 H 3.7654 5.9711 -1.7116 O 0.5580 6.6734 -1.1465 H 0.1826 6.8428 -2.0626 H 1.4512 6.2424 -1.3931 Table IX-C Cartesian coordinates of the PYP chromophore surrounded by one QM and 50 MM water molecules. S1 cis minimum. See Table 2 of the accompanying paper. E(S0)=-101.275498; E(S1)=101.150713; E(S2)=-101.129826 ----- QM ------ C -0.2665 -3.5804 -2.6776 C -0.9983 -2.8146 -0.5357 C -0.6539 -2.6382 0.8742 C -0.2009 -1.5069 1.4756 C 0.0808 -0.2458 0.9509 C 0.0301 0.0459 -0.4308 C 0.2583 1.3563 -0.9178 C 0.4158 2.4135 0.0354 C 0.5864 2.1314 1.4272 C 0.4141 0.7945 1.8616 O 0.0359 -3.3061 -1.2965 O -2.0678 -2.6554 -1.1162 O 0.3886 3.6793 -0.4581 H -0.5537 -2.6291 -3.1862 H 0.6935 -3.9966 -3.0742 H -1.1025 -4.3219 -2.7376 H -0.8902 -3.5336 1.4823 H -0.0861 -1.5972 2.5808 H -0.1835 -0.7395 -1.1684 H 0.3483 1.5537 -1.9914 H 0.8786 2.9269 2.1240 H 0.5394 0.5674 2.9298 H 0.4755 4.3181 0.2830 O 2.5833 4.6753 1.5874 H 1.7911 5.2371 1.5805 H 2.6618 4.3759 2.5115 ----- MM ------ O -3.4561 0.8056 -2.7219 H -3.3861 1.4717 -1.9613 H -2.6129 1.0584 -3.2447 O 3.3868 -1.0392 2.9218 H 2.6180 -1.5281 3.3864 H 3.9122 -0.8024 3.7649 O -2.9604 -0.7809 3.2414 H -2.7200 -0.0666 2.5652 H -3.8412 -1.0049 2.7757 O -1.2611 3.9409 -2.4365 H -0.5264 4.4030 -2.9884 H -0.6010 3.8304 -1.6438 O 2.8320 -4.3264 -3.6411 H 3.0147 -3.6573 -2.8974 H 2.6027 -3.6836 -4.4049 O 4.5133 -0.1864 5.2915 H 4.5839 0.7372 4.8254 H 5.4147 -0.1886 5.7364 O 0.7471 1.9530 5.3566 H 1.4182 1.2393 5.6452 H -0.0001 1.2713 5.4965 O 0.9561 -5.4508 0.2108 H 0.6677 -4.6706 -0.3767 H 0.7095 -6.2221 -0.4131 O -1.2336 1.6892 -4.0182 H -0.2144 1.7557 -4.1156 H -1.3173 2.5934 -3.5506 O 1.4827 1.9541 -3.9702 H 2.3798 2.0858 -3.4852 H 1.6347 0.9342 -3.9453 O -0.7253 -3.7192 -6.1174 H -0.6240 -3.0949 -6.9126 H -1.5564 -3.2994 -5.6863 O -3.5209 1.2092 1.1269 H -3.2759 1.8844 1.8591 H -3.3973 1.8128 0.3164 O 0.6312 5.6861 4.0481 H 0.3287 5.9147 3.1010 H -0.1980 5.2519 4.4511 O 2.5355 -2.3770 -1.6156 H 2.8842 -2.5980 -0.6636 H 1.5853 -2.6988 -1.3991 O 1.8938 -0.4820 5.9794 H 1.8054 -1.3276 5.4080 H 2.9115 -0.3966 5.8999 O 4.0616 1.1826 1.3884 H 3.7368 0.3621 1.9042 H 4.0685 0.6853 0.4850 O 1.9514 -0.6567 -3.6718 H 2.1912 -1.2686 -2.8930 H 1.8906 -1.3624 -4.4071 O 1.7125 -2.6691 -5.4920 H 1.5065 -2.1492 -6.3478 H 0.8495 -3.2047 -5.6181 O 1.8947 -4.6602 2.5813 H 2.1812 -5.5646 2.9133 H 1.4767 -4.9704 1.6884 O 2.4526 3.7317 4.1367 H 1.8294 3.0813 4.6199 H 1.8801 4.5757 4.2651 O 4.5857 2.0666 3.9332 H 4.5098 1.9002 2.9276 H 3.8873 2.8107 4.0228 O 3.1748 -2.8580 0.8902 H 2.8009 -3.5432 1.5443 H 3.3962 -2.1152 1.5557 O 0.0652 5.7948 1.3597 H -0.9163 5.4974 1.2580 H 0.1582 6.3209 0.4805 O -2.3423 4.6467 1.0922 H -2.7279 4.0914 0.3367 H -2.6121 4.0593 1.8821 O -2.3806 -4.4320 3.0588 H -2.3853 -5.3557 2.6479 H -3.1976 -4.0981 2.5472 O -1.2528 -2.4251 4.4711 H -1.6607 -3.2788 4.0665 H -1.9414 -1.8188 3.9981 O -2.8318 -2.5863 -4.7494 H -3.6333 -2.1707 -4.2643 H -3.0134 -3.5155 -4.3362 O -4.5315 -3.8347 1.4244 H -4.6047 -3.4811 0.4635 H -4.9202 -2.9614 1.7736 O 1.0002 4.6852 -3.6413 H 1.2628 3.7471 -3.9434 H 1.8083 4.9424 -3.0736 O 1.5901 -6.6603 -3.8703 H 2.3143 -7.1267 -4.3897 H 2.0937 -5.7668 -3.7369 O 0.1703 -7.2933 -1.6415 H 0.6789 -7.0364 -2.4965 H 0.1123 -8.2864 -1.7877 O -4.8387 -1.3423 -3.3945 H -5.6472 -0.9190 -3.8141 H -4.3092 -0.4973 -3.1158 O 1.4629 -2.5066 4.2177 H 1.5976 -3.3659 3.6723 H 0.4467 -2.5784 4.3444 O -4.9808 -1.0599 1.4363 H -4.5880 -0.1340 1.2356 H -4.9645 -1.4184 0.4768 O -3.4598 -6.3076 1.1657 H -4.1996 -6.9721 1.3076 H -3.9710 -5.4181 1.2013 O 3.7810 2.2450 -2.6169 H 3.7288 2.6861 -1.6878 H 4.7358 2.4529 -2.8526 O 3.7519 3.4243 -0.2037 H 3.9122 2.6345 0.4295 H 3.2654 3.9609 0.5612 O 3.9032 -0.0193 -0.9777 H 3.4687 -0.8867 -1.2768 H 3.7314 0.6087 -1.7576 O -1.1702 3.8604 5.0521 H -1.8325 3.3312 5.6115 H -0.3591 3.2566 5.2146 O -2.8154 2.8772 3.1290 H -3.0463 2.3323 3.9623 H -2.1285 3.3996 3.6794 O -0.8775 -0.1701 5.9623 H -1.0917 -1.0596 5.5001 H 0.0469 -0.4416 6.2964 O -3.1052 -5.0177 -3.6797 H -2.4394 -5.6262 -4.1627 H -2.9493 -5.3940 -2.7397 O -4.6004 -2.4079 -0.8843 H -4.8013 -2.1491 -1.8534 H -3.5771 -2.4956 -1.0277 O -2.2699 -6.0279 -1.3029 H -2.6317 -6.2072 -0.3661 H -1.4027 -6.5610 -1.3454 O -0.9576 -6.1783 -4.8864 H -0.8144 -5.3634 -5.4859 H -0.0121 -6.4166 -4.6007 O 0.3117 -1.4592 -7.5245 H -0.3304 -0.9822 -6.8682 H 0.3025 -0.8045 -8.2852 O -1.3787 -0.4584 -5.7609 H -1.9979 -1.1368 -5.3139 H -1.4167 0.3442 -5.1307 O -2.8478 1.6741 5.6277 H -3.6352 1.2423 6.0793 H -2.1565 0.9255 5.7595 O -3.3230 3.0560 -0.9978 H -4.0755 3.5814 -1.4159 H -2.5409 3.4119 -1.5721 O 2.9221 5.4486 -1.8179 H 3.1740 4.6606 -1.2095 H 3.7640 5.9886 -1.7127 O 0.5509 6.6710 -1.1433 H 0.1723 6.8243 -2.0624 H 1.4489 6.2480 -1.3875 Table IX-D Cartesian coordinates of the PYP chromophore surrounded by one QM and 50 MM water molecules. S1 twisted minimum. See Table 2 of the accompanying paper. E(S0)=-101.201492; E(S1)=-101.201492; E(S2)=-101.114856 ----- QM ------ C 1.7285 -0.5950 -0.4927 C 1.3335 0.0393 0.7133 C 2.2267 0.8304 1.4184 C 3.5121 1.0325 0.8850 C 3.8876 0.5060 -0.3627 C 3.0078 -0.3230 -1.0389 O 4.4097 1.7244 1.6691 H 0.3213 -0.1348 1.1114 H 1.9428 1.2683 2.3829 H 4.8846 0.7262 -0.7664 H 3.3086 -0.7887 -1.9906 H 5.2026 1.9344 1.1372 C 0.9231 -1.6114 -1.0479 C -0.3929 -1.8782 -0.5893 C -1.5311 -1.1732 -1.1278 O -2.5707 -1.0323 -0.2783 O -1.6957 -0.7547 -2.2985 C -3.7506 -0.3853 -0.7738 H -4.2054 -0.9960 -1.5867 H -4.4077 -0.3548 0.1285 H -3.4966 0.6346 -1.1445 H -0.5462 -2.3881 0.3788 H 1.3736 -2.2933 -1.7903 O 6.9435 0.7537 0.9270 H 6.8073 -0.0442 1.4512 H 7.5236 1.3011 1.4653 ----- MM ------ O -0.0110 -3.6065 -4.7446 H -0.7023 -3.8323 -4.0188 H 0.1930 -4.5423 -5.0538 O -1.5746 -1.1659 2.6568 H -1.1409 -0.8630 3.5281 H -1.8971 -0.2460 2.3709 O 3.2355 3.4332 3.2482 H 3.0800 4.0542 2.4523 H 3.6708 2.7326 2.6270 O 2.6325 -4.3060 -0.1782 H 1.7513 -4.5472 -0.6253 H 3.2691 -4.1262 -0.9582 O -4.9402 1.6892 -3.4171 H -4.1509 2.2125 -3.0432 H -5.5910 1.8268 -2.6418 O 0.3103 4.8155 1.2997 H 0.1849 5.6672 0.7778 H 1.3261 4.7195 1.1540 O 1.9699 3.3950 -1.4870 H 2.5489 2.9339 -2.1890 H 1.0443 3.1826 -1.8720 O -0.3846 -0.0259 4.8541 H 0.3677 -0.7247 4.8018 H 0.2074 0.8084 4.8722 O 4.9216 -1.9726 1.7652 H 5.1212 -1.3873 2.5715 H 4.0115 -2.3620 2.0061 O -0.3975 0.5914 -4.0132 H -0.7411 0.0017 -4.7725 H -0.8995 0.0443 -3.2777 O -0.0427 -4.4412 -0.9674 H -0.6972 -4.5474 -1.7401 H -0.1843 -3.4028 -0.8683 O 2.5249 -2.6179 -4.0828 H 1.5946 -2.8852 -4.3953 H 2.4831 -1.6006 -4.2375 O -0.4988 2.7241 -2.3542 H -0.4822 1.9924 -3.0737 H -1.4945 2.9721 -2.3835 O -3.2124 -1.9769 -3.9652 H -2.6660 -1.3978 -3.2944 H -2.6764 -1.6685 -4.7774 O 5.9509 -2.0176 -0.7690 H 5.2923 -2.6410 -1.2297 H 5.5870 -2.0606 0.1894 O 4.2183 -3.6152 -2.2902 H 3.5788 -3.2105 -2.9927 H 4.8629 -4.0677 -2.9146 O -1.1962 -1.3743 -5.7602 H -0.6749 -2.1973 -5.4368 H -1.0089 -1.3786 -6.7480 O 5.3501 0.1640 3.5688 H 4.5813 0.1508 4.2563 H 4.8999 0.7350 2.8434 O 3.1796 0.2853 5.0682 H 2.4536 0.9980 5.1075 H 2.6144 -0.5627 4.9688 O -4.8806 -2.2221 2.3310 H -5.7316 -2.0178 1.8129 H -4.7503 -1.3274 2.8044 O -2.5878 -3.4482 1.7015 H -3.5123 -3.1012 2.0023 H -2.1868 -2.5640 2.0558 O -4.4917 0.3297 3.3076 H -3.6476 0.7938 2.9623 H -4.0930 0.2513 4.2533 O 2.9061 4.4956 0.7290 H 2.5636 4.0576 -0.1440 H 3.8624 4.4589 0.3493 O -1.9639 -4.1567 -2.9254 H -2.5597 -3.4401 -3.3522 H -2.5912 -4.3458 -2.1339 O -2.9976 0.1972 5.5405 H -1.9994 0.1269 5.3148 H -2.9946 -0.0787 6.5043 O -6.1761 1.0955 1.3250 H -6.5407 0.1511 1.1579 H -5.7199 0.8590 2.2132 O 3.6034 2.3337 -3.4442 H 4.5451 2.3279 -3.0368 H 3.7576 3.0006 -4.1803 O 6.1906 2.5036 -2.5427 H 7.0205 2.7554 -3.0516 H 6.5542 1.5916 -2.2147 O 2.2529 0.0490 -4.2741 H 1.2874 0.3711 -4.1714 H 2.7587 0.8777 -3.9593 O 2.3469 -3.0643 2.1543 H 1.4789 -3.5982 2.1660 H 2.6009 -3.5238 1.2669 O 1.5837 -1.8201 4.4598 H 1.1713 -2.7375 4.6781 H 1.9699 -2.1879 3.5832 O -0.0754 -4.4980 1.8868 H -1.0560 -4.1966 1.8704 H 0.0012 -4.7565 0.9047 O -5.4996 4.4129 -1.1938 H -5.1213 4.0757 -0.3147 H -6.1787 3.6742 -1.3525 O 0.4551 -4.2637 4.5575 H 0.2607 -5.1425 4.9983 H 0.2144 -4.4430 3.5795 O 1.2288 2.1929 4.6578 H 0.4600 2.7542 4.2813 H 1.9910 2.7479 4.2524 O 5.3350 4.0443 -0.3426 H 5.7030 3.5511 -1.1531 H 6.1157 4.0462 0.3216 O 7.1978 0.2463 -1.5991 H 6.8286 -0.6997 -1.4498 H 7.1856 0.4516 -0.5865 O -0.8112 2.4672 0.3374 H -0.3267 3.3280 0.5883 H -0.6278 2.4814 -0.6684 O -2.2602 1.5407 2.3114 H -1.7507 2.1958 2.9111 H -1.6709 1.7941 1.4965 O -3.1502 3.2324 -1.9622 H -3.3172 3.0101 -0.9787 H -3.8772 3.9497 -1.9593 O -5.9418 0.0882 -5.2861 H -6.0390 0.7110 -6.0648 H -5.5153 0.7270 -4.5961 O -6.8747 -1.4075 0.5506 H -7.3759 -1.0983 -0.2834 H -6.5130 -2.2160 0.0226 O -5.8692 -1.9065 -3.5176 H -5.9865 -1.2383 -4.2935 H -4.8679 -1.9917 -3.7328 O -6.6606 1.8619 -1.2804 H -7.1567 1.0086 -1.5501 H -6.5924 1.6635 -0.2803 O -3.4289 -4.4600 -0.6659 H -3.0773 -3.9862 0.1782 H -3.6516 -5.3337 -0.2172 O -5.8653 -3.2271 -1.1095 H -5.8836 -2.9083 -2.0793 H -4.9694 -3.7053 -1.0336 O -7.6859 -0.5913 -1.9523 H -8.5068 -0.7810 -2.5022 H -6.9927 -1.0939 -2.5203 O 7.1574 3.9227 1.6769 H 7.8455 4.5495 2.0509 H 6.7381 3.5875 2.5551 O 6.0232 2.9757 3.9157 H 5.0627 3.2689 4.0621 H 5.9847 1.9943 4.1665 O -0.7821 3.5982 3.4554 H -1.2528 4.3718 3.8940 H -0.3677 4.0718 2.6409 O -4.1395 2.7756 0.6140 H -3.4641 2.4101 1.2801 H -4.9383 2.2001 0.8945 Table IX-E Cartesian coordinates of the PYP chromophore surrounded by one QM and 50 MM water molecules. S0-S1 twisted conical intersection. See Table 2 of the accompanying paper. E(S0)=E(S1)=-101.201492 ----- QM ------ C 1.4199 0.1601 -0.1920 C 1.3809 0.1626 1.2260 C 2.5371 0.1475 1.9657 C 3.8448 0.1896 1.3238 C 3.8546 0.2080 -0.1307 C 2.6828 0.1668 -0.8443 O 4.9004 0.1925 1.9990 H 0.4105 0.1521 1.7491 H 2.5121 0.1035 3.0618 H 4.8336 0.2460 -0.6218 H 2.7126 0.1331 -1.9450 H 6.9328 -0.3746 2.9314 C 0.2429 0.1466 -0.9910 C -1.0125 0.2284 -0.4773 C -2.1991 0.2764 -1.3189 O -3.3426 0.2911 -0.6054 O -2.2722 0.3256 -2.5666 C -4.5806 0.3390 -1.3169 H -4.7452 -0.6451 -1.8120 H -5.3287 0.5203 -0.5082 H -4.5724 1.1640 -2.0643 H -1.2187 0.2719 0.6028 H 0.3888 0.0734 -2.0855 O 6.9539 0.1046 3.8358 H 6.3010 0.8922 3.9011 H 6.9236 -0.5348 4.6409 ----- MM ------ O 7.1457 -2.4848 1.1649 H 6.2755 -2.6963 1.6318 H 7.7897 -3.1507 1.5486 O -0.6042 -2.7222 -4.4312 H -1.4769 -2.7718 -3.9001 H -0.2840 -3.6600 -4.1825 O -1.9666 -0.6245 2.8476 H -1.4773 -0.5408 3.7363 H -2.0126 0.3808 2.6697 O 0.2904 -5.1142 -3.3734 H 1.2652 -4.8473 -3.1660 H 0.4426 -6.0467 -3.7177 O 1.5059 -3.1380 -0.5039 H 0.5211 -3.2739 -0.7387 H 1.8933 -3.6059 -1.3225 O -4.4335 3.3906 -3.3086 H -3.5882 3.7771 -2.8845 H -5.0550 3.5141 -2.5074 O 1.6396 3.9458 1.2767 H 1.9498 3.8670 0.3004 H 2.6178 3.8294 1.5437 O 2.6374 3.5088 -1.2003 H 3.1923 3.0263 -1.9127 H 1.7483 3.5111 -1.7130 O -0.4935 0.0096 5.0978 H 0.0299 -0.8700 5.0180 H 0.3310 0.6124 5.1564 O 4.1156 -3.9244 1.7673 H 4.3795 -3.2818 2.5245 H 3.1339 -3.9694 2.0341 O -0.4792 1.4495 -4.0570 H -0.6562 0.8257 -4.8567 H -1.2114 0.9951 -3.4756 O -0.9949 -3.9503 -1.2494 H -0.6114 -4.5317 -1.9986 H -1.7365 -3.5297 -1.8179 O 2.0827 -1.9691 -4.0894 H 1.0962 -2.0590 -4.3170 H 2.2145 -0.9663 -4.2667 O 0.1441 3.3795 -2.3035 H -0.0620 2.6901 -3.0392 H -0.7120 3.9244 -2.4140 O -3.8799 -0.7946 -4.2346 H -3.2123 -0.3065 -3.6002 H -4.0747 0.0252 -4.8064 O 4.3451 -3.0621 -0.7679 H 3.4447 -2.6417 -0.5597 H 4.3915 -3.5416 0.1406 O 2.7117 -4.1691 -2.7490 H 2.6289 -3.3173 -3.3295 H 3.5860 -3.9461 -2.2747 O -0.8846 -0.4559 -5.8929 H -0.8198 -1.3359 -5.3702 H -0.7781 -0.7753 -6.8370 O 4.7847 -1.9938 3.4676 H 4.2270 -1.6375 4.2532 H 4.8250 -1.1071 2.9452 O 3.1559 -0.8709 5.3113 H 2.7135 0.0407 5.3792 H 2.3282 -1.4618 5.1966 O -5.4300 -0.8136 2.1319 H -6.3042 -0.4909 1.7234 H -5.0933 0.0304 2.6012 O -3.3865 -2.3292 1.3790 H -4.2178 -1.8094 1.7069 H -2.8068 -1.6706 1.9264 O -4.4344 1.5245 3.1978 H -3.5194 1.8170 2.8416 H -4.0407 1.3668 4.1331 O 4.3229 3.4189 1.0674 H 3.9133 3.4406 0.1346 H 5.2277 3.0960 0.6937 O -2.8854 -2.9232 -2.9033 H -3.3333 -2.2097 -3.4928 H -3.6446 -3.0222 -2.2237 O -2.9845 1.0845 5.4703 H -2.0391 0.7092 5.3506 H -3.1209 0.9442 6.4529 O -6.2353 2.4706 1.3644 H -6.8245 1.6416 1.3487 H -5.5927 2.2262 2.1233 O 4.1857 2.2816 -3.1219 H 4.9536 1.6784 -2.8078 H 4.7365 2.9323 -3.6547 O 6.4757 0.8580 -2.4729 H 7.1800 0.5978 -3.1407 H 6.4533 -0.0711 -2.0151 O 2.2041 0.7126 -4.3643 H 1.2949 1.1662 -4.3046 H 2.8682 1.3720 -3.9638 O 1.4022 -3.3804 2.1675 H 0.4415 -3.6949 2.0215 H 1.5216 -3.1569 1.1725 O 0.9122 -2.2482 4.6006 H 0.1587 -2.9477 4.6369 H 1.2306 -2.6246 3.7003 O -1.2219 -3.9551 1.4826 H -2.0607 -3.3651 1.4350 H -1.1480 -4.0761 0.4686 O -4.5289 5.6685 -0.7146 H -5.0728 6.3207 -0.1823 H -5.1872 4.8930 -0.8386 O -1.1215 -3.9813 4.2250 H -2.0047 -4.3477 4.5252 H -1.1893 -4.0557 3.2076 O 1.7448 1.6033 4.9538 H 1.1376 2.2922 4.5029 H 2.5894 2.0458 4.5708 O 6.5139 2.5305 -0.1905 H 6.6026 1.9157 -0.9950 H 7.2932 2.2306 0.4022 O 6.5300 -1.5389 -1.3368 H 5.7112 -2.1490 -1.2495 H 6.9002 -1.8167 -0.4241 O -0.8294 3.3922 0.2942 H 0.0426 3.6933 0.7357 H -0.4082 3.1619 -0.6063 O -1.8761 2.0714 2.4301 H -1.1487 2.5184 2.9915 H -1.6285 2.5462 1.5554 O -2.3933 4.4288 -1.7590 H -2.0308 4.1496 -0.8489 H -3.1257 5.0541 -1.3965 O -5.0785 1.5650 -5.1073 H -5.0040 2.1588 -5.9147 H -4.8014 2.2759 -4.4062 O -7.5691 0.1450 0.6156 H -7.7934 0.7052 -0.2052 H -7.5189 -0.7115 0.0541 O -6.5801 -0.2472 -3.6946 H -6.2396 0.4954 -4.3116 H -5.7296 -0.7697 -3.8941 O -6.0818 3.4740 -1.0933 H -6.7827 2.7917 -1.3876 H -6.0996 3.1641 -0.1077 O -4.6915 -3.1110 -0.8568 H -4.1616 -2.7200 -0.0645 H -4.9590 -3.9662 -0.3986 O -7.1060 -1.7450 -1.2870 H -7.0508 -1.4046 -2.2406 H -6.2463 -2.2821 -1.1818 O -7.7902 1.4215 -1.8635 H -8.6844 1.5391 -2.3087 H -7.3490 0.7703 -2.5215 O 8.5505 1.8095 1.5002 H 9.5446 1.9285 1.4389 H 8.3668 1.4214 2.4097 O 3.7736 2.9465 3.7257 H 4.0423 2.8745 2.7415 H 4.3467 3.7297 3.9790 O 0.2622 3.4360 3.5431 H 0.0963 4.3781 3.8538 H 0.8289 3.6154 2.7040 Table IX-F Cartesian coordinates of the PYP chromophore surrounded by one QM and 50 MM water molecules. S0-S1 O-H stretch conical intersection. See Table 2 of the accompanying paper. E(S0)=E(S1)=-101.096927 ----- QM ------ C 1.4199 0.1601 -0.1920 C 1.3809 0.1626 1.2260 C 2.5371 0.1475 1.9657 C 3.8448 0.1896 1.3238 C 3.8546 0.2080 -0.1307 C 2.6828 0.1668 -0.8443 O 4.9004 0.1925 1.9990 H 0.4105 0.1521 1.7491 H 2.5121 0.1035 3.0618 H 4.8336 0.2460 -0.6218 H 2.7126 0.1331 -1.9450 H 6.9328 -0.3746 2.9314 C 0.2429 0.1466 -0.9910 C -1.0125 0.2284 -0.4773 C -2.1991 0.2764 -1.3189 O -3.3426 0.2911 -0.6054 O -2.2722 0.3256 -2.5666 C -4.5806 0.3390 -1.3169 H -4.7452 -0.6451 -1.8120 H -5.3287 0.5203 -0.5082 H -4.5724 1.1640 -2.0643 H -1.2187 0.2719 0.6028 H 0.3888 0.0734 -2.0855 O 6.9539 0.1046 3.8358 H 6.3010 0.8922 3.9011 H 6.9236 -0.5348 4.6409 ----- MM ------ O 7.1457 -2.4848 1.1649 H 6.2755 -2.6963 1.6318 H 7.7897 -3.1507 1.5486 O -0.6042 -2.7222 -4.4312 H -1.4769 -2.7718 -3.9001 H -0.2840 -3.6600 -4.1825 O -1.9666 -0.6245 2.8476 H -1.4773 -0.5408 3.7363 H -2.0126 0.3808 2.6697 O 0.2904 -5.1142 -3.3734 H 1.2652 -4.8473 -3.1660 H 0.4426 -6.0467 -3.7177 O 1.5059 -3.1380 -0.5039 H 0.5211 -3.2739 -0.7387 H 1.8933 -3.6059 -1.3225 O -4.4335 3.3906 -3.3086 H -3.5882 3.7771 -2.8845 H -5.0550 3.5141 -2.5074 O 1.6396 3.9458 1.2767 H 1.9498 3.8670 0.3004 H 2.6178 3.8294 1.5437 O 2.6374 3.5088 -1.2003 H 3.1923 3.0263 -1.9127 H 1.7483 3.5111 -1.7130 O -0.4935 0.0096 5.0978 H 0.0299 -0.8700 5.0180 H 0.3310 0.6124 5.1564 O 4.1156 -3.9244 1.7673 H 4.3795 -3.2818 2.5245 H 3.1339 -3.9694 2.0341 O -0.4792 1.4495 -4.0570 H -0.6562 0.8257 -4.8567 H -1.2114 0.9951 -3.4756 O -0.9949 -3.9503 -1.2494 H -0.6114 -4.5317 -1.9986 H -1.7365 -3.5297 -1.8179 O 2.0827 -1.9691 -4.0894 H 1.0962 -2.0590 -4.3170 H 2.2145 -0.9663 -4.2667 O 0.1441 3.3795 -2.3035 H -0.0620 2.6901 -3.0392 H -0.7120 3.9244 -2.4140 O -3.8799 -0.7946 -4.2346 H -3.2123 -0.3065 -3.6002 H -4.0747 0.0252 -4.8064 O 4.3451 -3.0621 -0.7679 H 3.4447 -2.6417 -0.5597 H 4.3915 -3.5416 0.1406 O 2.7117 -4.1691 -2.7490 H 2.6289 -3.3173 -3.3295 H 3.5860 -3.9461 -2.2747 O -0.8846 -0.4559 -5.8929 H -0.8198 -1.3359 -5.3702 H -0.7781 -0.7753 -6.8370 O 4.7847 -1.9938 3.4676 H 4.2270 -1.6375 4.2532 H 4.8250 -1.1071 2.9452 O 3.1559 -0.8709 5.3113 H 2.7135 0.0407 5.3792 H 2.3282 -1.4618 5.1966 O -5.4300 -0.8136 2.1319 H -6.3042 -0.4909 1.7234 H -5.0933 0.0304 2.6012 O -3.3865 -2.3292 1.3790 H -4.2178 -1.8094 1.7069 H -2.8068 -1.6706 1.9264 O -4.4344 1.5245 3.1978 H -3.5194 1.8170 2.8416 H -4.0407 1.3668 4.1331 O 4.3229 3.4189 1.0674 H 3.9133 3.4406 0.1346 H 5.2277 3.0960 0.6937 O -2.8854 -2.9232 -2.9033 H -3.3333 -2.2097 -3.4928 H -3.6446 -3.0222 -2.2237 O -2.9845 1.0845 5.4703 H -2.0391 0.7092 5.3506 H -3.1209 0.9442 6.4529 O -6.2353 2.4706 1.3644 H -6.8245 1.6416 1.3487 H -5.5927 2.2262 2.1233 O 4.1857 2.2816 -3.1219 H 4.9536 1.6784 -2.8078 H 4.7365 2.9323 -3.6547 O 6.4757 0.8580 -2.4729 H 7.1800 0.5978 -3.1407 H 6.4533 -0.0711 -2.0151 O 2.2041 0.7126 -4.3643 H 1.2949 1.1662 -4.3046 H 2.8682 1.3720 -3.9638 O 1.4022 -3.3804 2.1675 H 0.4415 -3.6949 2.0215 H 1.5216 -3.1569 1.1725 O 0.9122 -2.2482 4.6006 H 0.1587 -2.9477 4.6369 H 1.2306 -2.6246 3.7003 O -1.2219 -3.9551 1.4826 H -2.0607 -3.3651 1.4350 H -1.1480 -4.0761 0.4686 O -4.5289 5.6685 -0.7146 H -5.0728 6.3207 -0.1823 H -5.1872 4.8930 -0.8386 O -1.1215 -3.9813 4.2250 H -2.0047 -4.3477 4.5252 H -1.1893 -4.0557 3.2076 O 1.7448 1.6033 4.9538 H 1.1376 2.2922 4.5029 H 2.5894 2.0458 4.5708 O 6.5139 2.5305 -0.1905 H 6.6026 1.9157 -0.9950 H 7.2932 2.2306 0.4022 O 6.5300 -1.5389 -1.3368 H 5.7112 -2.1490 -1.2495 H 6.9002 -1.8167 -0.4241 O -0.8294 3.3922 0.2942 H 0.0426 3.6933 0.7357 H -0.4082 3.1619 -0.6063 O -1.8761 2.0714 2.4301 H -1.1487 2.5184 2.9915 H -1.6285 2.5462 1.5554 O -2.3933 4.4288 -1.7590 H -2.0308 4.1496 -0.8489 H -3.1257 5.0541 -1.3965 O -5.0785 1.5650 -5.1073 H -5.0040 2.1588 -5.9147 H -4.8014 2.2759 -4.4062 O -7.5691 0.1450 0.6156 H -7.7934 0.7052 -0.2052 H -7.5189 -0.7115 0.0541 O -6.5801 -0.2472 -3.6946 H -6.2396 0.4954 -4.3116 H -5.7296 -0.7697 -3.8941 O -6.0818 3.4740 -1.0933 H -6.7827 2.7917 -1.3876 H -6.0996 3.1641 -0.1077 O -4.6915 -3.1110 -0.8568 H -4.1616 -2.7200 -0.0645 H -4.9590 -3.9662 -0.3986 O -7.1060 -1.7450 -1.2870 H -7.0508 -1.4046 -2.2406 H -6.2463 -2.2821 -1.1818 O -7.7902 1.4215 -1.8635 H -8.6844 1.5391 -2.3087 H -7.3490 0.7703 -2.5215 O 8.5505 1.8095 1.5002 H 9.5446 1.9285 1.4389 H 8.3668 1.4214 2.4097 O 3.7736 2.9465 3.7257 H 4.0423 2.8745 2.7415 H 4.3467 3.7297 3.9790 O 0.2622 3.4360 3.5431 H 0.0963 4.3781 3.8538 H 0.8289 3.6154 2.7040 Table X-A Cartesian coordinates of the Retinal surrounded by 57 MM water molecules. S0 minimum. See Table 3 of the accompanying paper. E(S0)=-69.263316; E(S1)=-69.157698; E(S2)=-69.145350 ----- QM ------ C -3.3188 -0.6792 -5.4537 N -3.1559 -0.8738 -4.0097 H -2.3565 -0.5361 -5.9711 H -3.8089 -1.5591 -5.8949 H -3.9456 0.2047 -5.6401 C -1.9860 -0.6774 -3.4077 H -3.9622 -1.1323 -3.4792 C -1.8305 -0.7641 -2.0020 H -1.0945 -0.4151 -4.0250 C -0.6135 -0.5825 -1.4055 H -2.7122 -0.9700 -1.3741 C -0.5405 -0.6124 0.0346 C 0.6273 -0.3659 -2.1840 C 0.5240 -0.1099 0.7131 H -1.3963 -1.0364 0.5796 H 1.3112 0.3243 -1.6626 H 1.1517 -1.3257 -2.3042 H 0.4327 0.0369 -3.1909 C 0.6113 -0.1819 2.1411 H 1.3567 0.3683 0.1592 C 1.6651 0.3073 2.8434 H -0.2173 -0.6695 2.6758 C 1.6893 0.1463 4.2844 C 2.8005 1.0048 2.1928 C 2.7361 0.4919 5.0521 H 0.7928 -0.2900 4.7456 H 2.6819 1.0688 1.0982 H 2.8905 2.0312 2.5730 H 3.7523 0.4914 2.3849 H 2.7168 0.3639 6.1302 H 3.6514 0.9372 4.6709 ----- MM ------ O 3.6009 -1.2643 -0.5527 H 3.8522 -0.3253 -0.6285 H 3.7379 -1.4326 -1.5026 O 1.7800 -3.5184 -3.1471 H 1.3923 -3.8504 -2.3101 H 0.9608 -3.7453 -3.6305 O 1.4257 0.5536 -6.3439 H 1.8911 0.8226 -7.1446 H 2.2192 0.5078 -5.7620 O 3.7861 -1.8380 -3.2754 H 4.2959 -2.6361 -3.4625 H 2.9829 -2.4233 -3.2572 O 2.0493 2.4040 7.6578 H 2.4301 3.1171 7.0911 H 1.2366 2.7054 7.1803 O -2.1840 1.4510 3.4425 H -2.3843 1.8354 4.3231 H -1.9942 0.5960 3.8868 O -5.2279 0.5459 -0.4825 H -4.5555 0.4098 0.2370 H -5.8065 0.8795 0.2138 O -1.9285 -1.0403 4.4964 H -1.3041 -1.7825 4.7034 H -2.2421 -1.5741 3.7344 O 0.7018 -5.1899 3.8657 H 1.5868 -4.8704 4.1771 H 0.9263 -6.1148 4.0150 O 1.0234 -0.1915 7.8875 H 1.3426 0.7320 7.9049 H 0.0987 0.0377 7.6869 O 2.0239 2.5292 -3.3005 H 1.1962 2.4792 -3.8152 H 2.5169 1.8653 -3.8153 O -0.2602 -2.9458 5.1773 H 0.5228 -2.8906 5.7603 H -0.0092 -3.8033 4.7842 O -1.6959 -0.1617 7.0433 H -1.7700 -0.5108 6.1265 H -1.9832 -0.9870 7.4504 O -1.6332 0.6544 -8.2498 H -2.5733 0.9530 -8.2691 H -1.3891 1.5487 -7.9404 O 2.8766 -4.0676 4.8057 H 2.7414 -3.4614 5.5585 H 3.4144 -3.4633 4.2545 O -0.8671 3.1047 1.7203 H -1.3376 2.3970 2.2129 H -0.9420 3.6498 2.5239 O -1.2308 3.1312 -7.1314 H -2.0636 3.3585 -6.6435 H -1.2710 3.9569 -7.6269 O -2.5369 2.1909 6.0351 H -2.2503 1.3927 6.5341 H -3.2361 2.4421 6.6486 O -3.3200 3.6371 -5.6192 H -4.1895 3.2028 -5.6951 H -3.1913 3.4858 -4.6664 O -2.5219 -2.2943 2.1367 H -2.9702 -2.7306 1.3825 H -1.7178 -2.8439 1.9951 O 4.0083 -2.2025 3.1511 H 4.8633 -1.7279 3.2294 H 3.5652 -1.3637 3.3429 O -0.8063 2.9826 -1.0299 H -0.9483 3.0402 -0.0630 H 0.1593 2.9839 -0.9121 O -0.2095 -3.7078 1.8062 H 0.0289 -4.3189 2.5396 H 0.7083 -3.3677 1.7856 O -0.0412 -1.6873 -5.8751 H -0.3925 -1.8223 -6.7789 H 0.5012 -0.9104 -6.1186 O -3.6604 0.1516 1.5540 H -3.2686 -0.6922 1.8544 H -3.1608 0.6932 2.1989 O 2.4078 -3.0856 1.0683 H 3.0689 -2.9206 1.7716 H 2.8659 -2.4135 0.5110 O 0.6572 -4.1306 -0.7545 H 1.4251 -3.8556 -0.2092 H 0.1755 -4.0941 0.0961 O 0.0132 3.1758 6.1545 H 0.0278 3.7197 5.3422 H -0.9262 2.9373 6.0519 O 3.4532 0.4866 -4.5854 H 3.5024 -0.3619 -4.0842 H 4.4141 0.5603 -4.5726 O -2.4450 2.6608 -3.1294 H -1.6060 2.4979 -3.6048 H -1.9045 2.8573 -2.3251 O -0.6929 -3.7750 -4.3325 H -0.4108 -3.0216 -4.9024 H -1.3087 -3.9810 -5.0726 O -4.9234 1.5541 -2.9721 H -4.9411 1.3196 -2.0174 H -4.0593 2.0217 -2.8997 O 1.8740 -2.5293 6.8926 H 1.6056 -1.6249 7.1833 H 2.0440 -2.7665 7.8103 O -0.2631 2.0395 -4.8357 H -0.5802 2.4989 -5.6439 H 0.2516 1.4557 -5.4329 O 2.0156 2.9052 -0.6774 H 2.0379 2.8862 -1.6658 H 2.8270 2.3581 -0.7176 O -1.8190 -4.2210 -1.8993 H -0.9000 -4.3100 -1.5756 H -1.4818 -4.1543 -2.8181 O -3.6227 -3.3899 -0.1715 H -3.8949 -4.3149 -0.1409 H -2.9294 -3.6447 -0.8336 O -6.0568 -2.3573 -4.3923 H -6.5654 -1.5251 -4.2990 H -5.8182 -2.3123 -3.4429 O -5.0737 -1.7835 -1.9242 H -4.6710 -2.3356 -1.2235 H -5.2239 -1.0151 -1.3370 O 1.6709 4.1484 1.7038 H 0.8190 3.6789 1.5830 H 1.8804 3.8167 0.8010 O 5.8712 -0.2949 3.6678 H 6.0134 -0.3587 4.6396 H 5.8368 0.6762 3.7924 O 4.5718 1.5051 8.0312 H 4.3701 1.5020 8.9747 H 3.6367 1.7642 7.8541 O -0.0138 4.7094 3.8715 H 0.0026 5.6605 4.0246 H 0.7306 4.6699 3.2427 O -1.3415 -1.9617 -8.2695 H -1.2615 -2.0000 -9.2287 H -1.4735 -0.9793 -8.2971 O 5.8799 3.2070 6.3097 H 5.5079 2.5638 6.9503 H 6.6679 3.4157 6.8236 O -2.3946 -3.7546 -6.4355 H -3.3384 -3.6869 -6.6651 H -2.0689 -3.2260 -7.1905 O -7.0722 0.1291 -3.8894 H -6.4026 0.6234 -3.3767 H -7.8611 0.4113 -3.4145 O 5.6956 2.4112 3.7107 H 5.8643 2.7377 4.6205 H 5.0319 3.1184 3.5673 O 3.8194 4.3680 3.3040 H 3.0323 4.2088 2.7325 H 4.0339 5.1767 2.8247 O 6.0398 1.2342 1.2320 H 6.2231 0.4521 1.7781 H 6.0458 1.7864 2.0385 O 4.3661 1.4058 -0.8124 H 5.1058 1.8124 -1.2770 H 4.9478 1.3354 -0.0133 O -5.1732 -3.3350 -6.6929 H -5.6628 -4.1581 -6.5848 H -5.5106 -2.9943 -5.8264 O -5.5041 1.9122 -5.6088 H -5.3541 1.8270 -4.6448 H -6.3136 1.3834 -5.5488 O 3.3055 4.0864 5.9908 H 4.2675 3.9680 6.0905 H 3.3851 4.2398 5.0310 O 5.9876 -0.1680 6.3586 H 5.4309 0.3745 6.9521 H 6.4011 -0.6968 7.0464 O -5.5672 -1.0033 -8.1039 H -6.1709 -1.3707 -8.7550 H -5.3841 -1.8493 -7.6481 O -4.1993 1.3337 -8.0154 H -4.7477 0.5275 -8.1315 H -4.7503 1.6664 -7.2852 Table X-B Cartesian coordinates of the Retinal surrounded by 57 MM water molecules. S0-S1 13-14 twisted conical intersection. See Table 3 of the accompanying paper. E(S0)=E(S1)=-69.222282 ----- QM ------ C -3.2658 -0.8061 -5.9949 N -3.4748 -0.7993 -4.5472 H -2.2882 -1.2302 -6.2702 H -4.0476 -1.4087 -6.4785 H -3.3193 0.2210 -6.3824 C -2.4403 -0.9434 -3.6629 H -4.4029 -0.6739 -4.2079 C -2.6604 -0.9726 -2.3026 H -1.4243 -1.0374 -4.0784 C -1.5974 -1.1435 -1.3397 H -3.6686 -0.8663 -1.8723 C -0.9666 -0.0465 -0.7875 C -1.2935 -2.5324 -0.9448 C 0.0633 -0.1720 0.1461 H -1.2990 0.9584 -1.0904 H -1.0460 -3.1366 -1.8295 H -0.4467 -2.6020 -0.2426 H -2.1690 -2.9939 -0.4663 C 0.6272 0.9400 0.7903 H 0.4359 -1.1871 0.3784 C 1.6916 0.8566 1.6688 H 0.1856 1.9292 0.5884 C 2.1399 2.0604 2.3191 C 2.3745 -0.4284 1.9509 C 3.1617 2.1050 3.1872 H 1.5850 2.9823 2.0868 H 2.7562 -0.8853 1.0277 H 3.2314 -0.2973 2.6338 H 1.6858 -1.1425 2.4240 H 3.4769 3.0215 3.6760 H 3.7393 1.2172 3.4501 ----- MM ------ O -5.8711 -2.5040 -2.6546 H -5.2478 -3.2583 -2.6963 H -5.8000 -2.5468 -1.6774 O 3.3958 0.0024 -1.6820 H 4.1805 -0.2180 -1.1493 H 3.4766 0.9632 -1.5119 O 3.2265 -4.0602 1.2179 H 2.5703 -4.7794 1.1366 H 2.8798 -3.7449 0.3414 O 0.7449 -3.5265 -4.4142 H 1.0380 -2.7197 -3.9246 H 1.6341 -3.8986 -4.3781 O 5.6484 -0.7159 -0.1889 H 5.5534 -1.3957 0.5122 H 6.2119 -1.2665 -0.7448 O -1.4680 -4.8934 -3.6068 H -1.7733 -5.0626 -4.5248 H -0.7127 -4.3726 -3.9592 O 2.9610 3.0245 8.2607 H 3.3260 3.7137 7.6692 H 3.0174 3.5297 9.0762 O -3.9400 3.6895 -3.3984 H -4.3602 4.5233 -3.6349 H -4.5665 3.1386 -3.9223 O -3.5334 0.8686 1.9744 H -3.1878 1.2202 2.8180 H -3.2496 -0.0034 2.3098 O -2.2842 1.2201 4.4356 H -1.4144 1.6690 4.5584 H -2.6349 1.7899 5.1297 O -5.8721 0.2461 -2.8893 H -6.0917 -0.7029 -2.8229 H -5.7550 0.3406 -1.9254 O 1.6348 -1.4648 -2.9997 H 1.2663 -0.6071 -3.3070 H 2.3278 -0.9206 -2.5464 O -2.6373 -1.2786 3.3962 H -2.4380 -0.4977 3.9561 H -1.7200 -1.5958 3.5952 O 3.4350 -2.0839 5.0439 H 2.9259 -2.7848 4.5836 H 2.6073 -1.8750 5.5282 O -0.1930 -1.9924 4.0563 H 0.2631 -1.7129 4.8759 H 0.5143 -2.6367 3.8556 O -3.5664 2.3857 -1.0800 H -3.7934 2.8895 -1.8901 H -2.6796 2.7999 -1.1421 O 5.4569 -2.7028 1.6825 H 4.6078 -3.1813 1.5119 H 5.9205 -3.5462 1.7551 O -4.9920 0.3286 -0.2194 H -4.5716 0.6089 0.6254 H -4.4933 1.1157 -0.5542 O -4.3366 -3.0976 2.4743 H -4.6964 -3.2155 3.3603 H -3.6792 -2.4339 2.7976 O 2.1184 -3.3759 -1.0446 H 1.5153 -4.0858 -1.3633 H 1.9106 -2.7274 -1.7441 O 4.5204 0.3610 5.9825 H 4.2198 -0.5622 6.0439 H 4.9413 0.1011 5.1401 O -3.9567 -4.4904 -2.5834 H -3.8127 -4.7888 -1.6700 H -3.0260 -4.6472 -2.8541 O -5.5031 2.0534 -4.8355 H -5.7414 1.4232 -4.1132 H -6.1496 1.5382 -5.3792 O 1.9307 1.3033 6.5098 H 2.1952 1.9265 7.2298 H 2.8836 1.1764 6.3331 O 1.1721 -1.2387 6.2740 H 1.3572 -0.2708 6.3369 H 0.8052 -1.2721 7.1654 O -2.3323 -4.9415 -6.1905 H -2.2354 -5.3810 -7.0429 H -1.7706 -4.1763 -6.4731 O -0.6582 -2.9580 -6.6519 H -0.3085 -2.0397 -6.6574 H -0.0425 -3.1331 -5.9117 O 0.3733 -0.5253 -6.1861 H 0.7935 0.1604 -6.7133 H 0.4806 -0.0254 -5.3476 O -1.5628 2.4466 -4.2054 H -2.0529 2.5068 -5.0541 H -2.2802 2.9757 -3.8103 O -6.5169 -2.0555 -5.2770 H -6.4879 -2.2831 -4.3271 H -5.9517 -2.8450 -5.4298 O -7.0306 0.3687 -6.1965 H -7.8176 0.0792 -6.6657 H -6.8511 -0.5456 -5.8666 O -3.2881 2.5932 -6.2887 H -3.6519 2.8777 -7.1316 H -4.1435 2.4002 -5.8490 O -5.2316 -2.3479 -0.0441 H -5.2028 -2.3727 0.9298 H -5.2023 -1.3626 -0.0714 O -3.6575 -4.5575 0.2647 H -3.8656 -4.2155 1.1612 H -4.2576 -3.8250 0.0078 O 0.9783 -5.6450 1.7426 H 0.1324 -5.6263 1.2467 H 0.9658 -6.6082 1.7713 O -1.3822 -5.9951 0.3476 H -1.9842 -6.7473 0.3994 H -2.1606 -5.3900 0.3306 O -1.1135 3.4605 -1.0974 H -0.5354 4.2498 -1.0489 H -0.4306 3.0818 -1.6844 O 0.5892 0.9003 -3.9108 H -0.2119 1.4736 -4.0058 H 0.9334 1.6394 -3.3575 O 1.3511 2.8863 -2.2631 H 1.3970 3.8092 -1.9448 H 2.2437 2.7304 -1.8814 O 5.9168 1.9078 0.4079 H 6.2916 1.6100 1.2618 H 5.8808 0.9736 0.1117 O 1.8562 -3.6974 3.5183 H 1.4193 -4.4766 3.1189 H 2.4341 -3.7306 2.7273 O 3.7380 2.6330 -1.0294 H 3.7313 3.4672 -0.5005 H 4.5946 2.4788 -0.5757 O -0.0888 2.5948 5.1119 H 0.3516 3.3957 5.4898 H 0.6222 2.0923 5.5605 O 0.9316 5.2927 -0.9982 H 1.2092 6.1662 -1.2961 H 1.1818 5.4831 -0.0672 O 3.9522 4.6909 6.3306 H 4.7082 4.0588 6.3143 H 4.4233 5.1651 5.6041 O 5.7578 2.7135 6.4734 H 6.3526 2.4066 7.1626 H 5.2938 1.8592 6.3459 O -1.9762 3.1831 1.5186 H -1.7928 3.2971 0.5675 H -2.6694 2.5139 1.3859 O -0.1454 4.4583 2.9571 H -0.8923 4.0287 2.4760 H -0.2048 3.8106 3.6807 O 1.5635 5.8942 1.5824 H 0.9373 5.3194 2.0966 H 1.3840 6.5972 2.2170 O 3.8184 4.7459 0.5760 H 3.0762 5.2210 1.0014 H 4.4375 4.7894 1.3215 O 5.4396 -0.8639 3.6973 H 4.7583 -1.4477 4.1004 H 5.5219 -1.5082 2.9615 O 6.7361 1.3751 2.9293 H 6.2532 0.5722 3.2295 H 7.4812 1.2315 3.5237 O 5.9601 3.9942 2.2870 H 6.0265 3.5557 1.4188 H 6.2486 3.1516 2.6874 O 0.4031 -5.3528 -1.6561 H -0.2157 -5.6751 -0.9751 H -0.2741 -5.3603 -2.3592 O 1.2834 4.6813 6.0035 H 2.2622 4.6842 6.0870 H 1.1886 5.6189 6.1904 O 5.3030 5.6931 4.2562 H 5.9523 6.3548 4.0032 H 5.5514 5.0687 3.5388 O -4.7262 -4.0467 -5.2118 H -3.9362 -4.4396 -5.6311 H -4.5223 -4.3905 -4.3241 Table X-C Cartesian coordinates of the Retinal surrounded by 57 MM water molecules. S0-S1 11-12 twisted conical intersection. See Table 3 of the accompanying paper. E(S0)=E(S1)=-69.203512 ----- QM ------ C -3.0658 0.0302 -5.1310 N -3.2072 -0.2635 -3.7066 H -2.1000 -0.3220 -5.5226 H -3.8651 -0.4704 -5.6956 H -3.1405 1.1106 -5.3231 C -2.1040 -0.2556 -2.9013 H -4.1186 -0.2912 -3.3103 C -2.1715 -0.5043 -1.5499 H -1.1238 -0.0981 -3.3936 C -1.0067 -0.5370 -0.7469 H -3.1384 -0.6971 -1.0592 C -1.0936 -0.8885 0.5731 C 0.3166 -0.1591 -1.3125 C 0.0797 -0.8588 1.4032 H -2.0424 -1.1648 1.0498 H 0.5918 0.8550 -0.9896 H 1.1102 -0.8433 -0.9791 H 0.3270 -0.1676 -2.4144 C 0.4223 0.3115 2.0444 H 0.6951 -1.7736 1.4723 C 1.6405 0.5234 2.6933 H -0.2851 1.1579 1.9862 C 1.8656 1.8200 3.2534 C 2.6857 -0.5160 2.7602 C 3.0708 2.2143 3.7257 H 1.0176 2.5221 3.2659 H 2.9248 -0.9103 1.7622 H 3.6242 -0.1353 3.1983 H 2.3463 -1.3581 3.3834 H 3.2303 3.2003 4.1539 H 3.9432 1.5569 3.7215 ----- MM ------ O -3.6548 -4.0235 0.5030 H -3.2159 -4.0121 -0.3798 H -3.7497 -4.9824 0.4937 O 3.8923 2.2792 -2.5028 H 4.6339 2.8643 -2.6941 H 4.2191 2.0960 -1.5931 O 4.2735 -4.1793 -1.6669 H 4.8177 -4.5001 -2.3962 H 3.7407 -3.6433 -2.3149 O 6.0213 -0.4064 1.5544 H 5.6687 -1.2134 1.1246 H 6.4950 -0.9790 2.1902 O -1.5584 -3.4064 -4.4506 H -1.0020 -2.7162 -4.8890 H -0.7720 -3.5577 -3.8877 O 2.4968 2.5738 6.9686 H 3.4594 2.5348 6.7804 H 2.4578 3.4756 6.5764 O -3.0585 2.6379 -7.1082 H -3.1922 1.8918 -7.7261 H -3.9386 2.5938 -6.6941 O -0.3614 -1.4177 5.1998 H -0.2809 -0.5007 5.5251 H -1.3397 -1.3552 5.2510 O -1.7224 2.0351 4.7058 H -0.9709 1.6858 5.2325 H -2.1963 2.3035 5.4994 O 1.2204 2.8397 -2.8180 H 2.1957 2.7755 -2.7434 H 1.2888 2.9206 -1.8328 O -3.0877 -1.2985 5.1438 H -3.7396 -1.6616 5.7532 H -3.2818 -1.9042 4.3964 O 4.9595 1.5669 -0.0912 H 5.4422 0.9065 0.4474 H 5.1895 2.2580 0.5591 O 4.7205 -2.6962 4.9580 H 3.7609 -2.6419 5.1996 H 4.4303 -3.2819 4.2252 O -0.9651 -3.4736 3.3519 H -0.5566 -2.9258 4.0436 H -0.1062 -3.6913 2.9271 O -4.7113 -1.5833 -7.5865 H -5.4048 -1.0802 -7.1003 H -4.6159 -2.2408 -6.8754 O 4.1333 -4.0582 2.6646 H 4.4293 -3.5150 1.8960