ESCF-TPSS: The SCF energy of the molecule at the optimisation level of theory (TPSS-D3/def2-TZVP) chem.pot.: chemical potential in Hartrees calculated as explained in the methods section. ESCF-PW6B95: The gas-phase single-point energy at the PW6B95-D3/def2-TZVPD//TPSS-D3/def2-TZVP level of theory in Hartrees Gsolv: The COSMO-RS solvation free energy of each species in DCM in kcal/mol i-freq.: The imaginary frequency for a transition state in cm-1 3a 21 ESCF-TPSS=-516.7065176398; chem.pot.=0.126685; ESCF-PW6B95=-517.25876874215; i-freq=None; Gsolv=-8.73554323 C -0.7727728 0.9955640 -0.3395492 C -0.8455174 -0.3168184 0.1503459 C -2.1012029 -0.8890743 0.3978050 C -3.2660503 -0.1697556 0.1389737 C -3.1877867 1.1365328 -0.3528945 C -1.9398862 1.7193315 -0.5854083 C 0.3702555 -1.1393892 0.4607101 O 0.3401304 -2.0502807 1.3009567 N 1.4944670 -0.8345981 -0.2445924 C 2.7715610 -1.5090690 -0.0174634 C 3.7783030 -0.6155432 0.5634028 C 4.6057072 0.1298638 1.0318362 H 0.1894157 1.4747981 -0.5004475 H -2.1471977 -1.9005659 0.7897345 H -4.2350043 -0.6252429 0.3231829 H -4.0957526 1.7004639 -0.5480748 H -1.8739160 2.7400338 -0.9513562 H 1.4582435 -0.1190655 -0.9590367 H 3.1413456 -1.9188273 -0.9641599 H 2.5713261 -2.3453839 0.6590665 H 5.3363811 0.7862285 1.4519186 3a-Cl 22 ESCF-TPSS=-977.1163162596; chem.pot.=0.123510; ESCF-PW6B95=-977.93726083621; i-freq=None; Gsolv=-58.74809594 C -2.3836119 -1.2536426 0.2065932 C -1.2811697 -0.4300002 -0.0649669 C -1.4591562 0.9618703 -0.0991883 C -2.7200070 1.5120559 0.1354820 C -3.8127740 0.6855601 0.4082996 C -3.6408258 -0.7012042 0.4440989 H -2.2345286 -2.3289141 0.2276784 H -0.6256910 1.6299088 -0.3102631 H -2.8470783 2.5909532 0.1038692 H -4.7925123 1.1192502 0.5912659 H -4.4861017 -1.3505072 0.6565566 C 0.0393736 -1.1063664 -0.3167346 N 1.1305911 -0.3148830 -0.4332284 O 0.1146202 -2.3454634 -0.4190655 C 2.4480210 -0.8845861 -0.7000007 C 3.1327276 -1.3556978 0.5117991 H 3.0473187 -0.1016265 -1.1754513 H 2.3406050 -1.7184062 -1.4016399 C 3.7025585 -1.7326826 1.5086554 H 1.1108776 0.7119427 -0.3232733 Cl 1.7050928 2.8082057 -0.3946472 H 4.1988364 -2.0654109 2.3936892 4a 21 ESCF-TPSS=-516.7340722873; chem.pot.=0.129368; ESCF-PW6B95=-517.29037437291; i-freq=None; Gsolv=-6.41036918 C -2.8033449 -0.5531937 0.5534972 N -1.4237545 -0.9258079 0.9084112 C -0.6535653 -0.1952490 0.1930065 O -1.2683376 0.7009284 -0.6758547 C -2.6462334 0.5265688 -0.4977725 C -3.5317303 1.2421084 -1.1882716 C 0.8121492 -0.1911661 0.1810028 C 1.5099281 -1.0683551 1.0284503 C 2.9013151 -1.0765703 1.0292611 C 3.6102061 -0.2124028 0.1872285 C 2.9203363 0.6607051 -0.6564456 C 1.5257262 0.6745108 -0.6626931 H -3.3372773 -0.1958157 1.4418639 H -3.3441873 -1.4284033 0.1746726 H -3.2208262 1.9858510 -1.9138131 H -4.5918618 1.0832518 -1.0272167 H 0.9508715 -1.7347988 1.6778169 H 3.4361722 -1.7565776 1.6861261 H 4.6966611 -0.2210351 0.1900504 H 3.4678013 1.3325598 -1.3112635 H 0.9898515 1.3528913 -1.3179567 4a-HCl 23 ESCF-TPSS=-977.6067249499; chem.pot.=0.139110; ESCF-PW6B95=-978.47298326955; i-freq=None; Gsolv=-21.04989070 C -2.5101160 0.8660808 -0.0193138 C -1.1282490 1.0205350 -0.0168853 C -0.3017661 -0.1185161 0.0031001 H -0.6872555 2.0112696 -0.0304436 C -0.8663500 -1.4076490 0.0205935 C -2.2497222 -1.5460184 0.0178511 H -0.2301674 -2.2907775 0.0360840 C -3.0714034 -0.4143804 -0.0020249 H -2.6888118 -2.5387454 0.0312829 H -4.1514218 -0.5308254 -0.0039232 H -3.1501430 1.7427583 -0.0346811 C 1.1388705 0.0477680 0.0052139 O 1.6451411 1.2915595 -0.0124311 N 2.0624490 -0.8722357 0.0224689 C 3.4020067 -0.2754228 0.0176112 C 3.0632567 1.1953070 -0.0064548 H 3.9587891 -0.6010850 -0.8661368 H 3.9528383 -0.5733766 0.9147658 C 3.8085032 2.2905858 -0.0214123 H 4.8885124 2.2039112 -0.0167497 H 3.3597914 3.2770005 -0.0382771 Cl 1.8356224 -3.8592003 0.0671620 H 1.9149354 -1.9352232 0.0383202 3H2O-Cl 10 ESCF-TPSS=-689.8534762145; chem.pot.=0.400862E-01; ESCF-PW6B95=-690.34330525176; i-freq=None; Gsolv=-51.72688193 Cl 0.1760840 0.2908008 1.9511950 O 1.4008107 -0.2367967 -0.9777543 H 0.8043120 -1.0100534 -1.0311438 H 1.2953213 0.0250349 -0.0326982 O -1.0636936 -1.7585545 -0.1960181 H -1.4840638 -0.9831961 -0.6186231 H -0.7133677 -1.3604508 0.6356309 O -1.2397901 1.1762901 -0.7995463 H -0.3912316 0.9738643 -1.2417748 H -0.9847202 1.1077040 0.1506930 1a 50 ESCF-TPSS=-1650.2742028457; chem.pot.=0.342367; ESCF-PW6B95=-1651.82123119064; i-freq=None; Gsolv=-23.99646361 C 1.5154145 0.4219572 1.7501842 C 2.1471263 0.3299310 2.9483663 N 2.8077960 -0.8894432 2.9632536 H 2.1910866 1.0146582 3.7802800 C 2.6150468 -1.5599240 1.7938779 N 1.8125089 -0.7429136 1.0532864 H 0.8901476 1.1927427 1.3293447 C 3.6653188 -1.3556880 4.0571484 C 5.0701194 -0.7345419 3.9968088 H 3.7212747 -2.4437022 3.9788344 H 3.1851329 -1.0931690 5.0034367 N 5.7799653 -1.0751139 2.7752262 H 5.6414551 -1.0952364 4.8570298 H 5.0045577 0.3545163 4.0475947 C 5.8364448 -0.2391888 1.7012291 H 6.1974915 -1.9939853 2.7067698 O 5.3538550 0.9029361 1.7324314 Au 3.3660464 -3.3171759 1.2234270 Cl 4.2854424 -5.3312695 0.5497254 C 1.2950572 -1.0815939 -0.2521158 C 0.0082280 -1.6383263 -0.3285566 C -0.4866253 -1.9555560 -1.5947700 C 0.2654797 -1.7341857 -2.7567261 C 1.5434621 -1.1840364 -2.6295593 C 2.0873918 -0.8499868 -1.3824110 H -1.4814722 -2.3892881 -1.6750346 H 2.1406517 -1.0079846 -3.5220457 C -0.2916696 -2.1034740 -4.1111621 H 0.3266593 -1.6995395 -4.9178210 H -0.3310965 -3.1935990 -4.2282309 H -1.3130421 -1.7263978 -4.2334607 C -0.7988765 -1.9046156 0.9178168 H -1.0324911 -0.9755745 1.4507370 H -1.7389778 -2.4019170 0.6674284 H -0.2411123 -2.5435327 1.6125594 C 3.4896469 -0.3101887 -1.2734609 H 3.5965171 0.4134606 -0.4609510 H 4.1909190 -1.1265325 -1.0634752 H 3.7969920 0.1614246 -2.2105906 C 6.5206721 -0.7656778 0.4752570 C 6.6792021 -2.1342595 0.2127536 C 7.2562980 -2.5597567 -0.9834168 C 7.6945251 -1.6231141 -1.9218481 C 7.5466674 -0.2569991 -1.6631187 C 6.9555259 0.1678151 -0.4758880 H 6.3141986 -2.8859253 0.9069044 H 7.3490840 -3.6230286 -1.1847908 H 8.1427620 -1.9559911 -2.8540287 H 7.8842101 0.4750241 -2.3916124 H 6.8116686 1.2243098 -0.2722001 1a-TS1 71 ESCF-TPSS=-2166.9777782997; chem.pot.=0.493799; ESCF-PW6B95=-2169.08828515064; i-freq=-95.56; Gsolv=-28.44562749 Cl 0.0389529 -0.5319241 -0.3661224 Au 2.4298981 0.1833934 -0.3375394 C 3.4135421 1.9172137 0.0087959 N 4.6605040 2.3031481 -0.3869230 C 4.9154179 3.6190853 -0.0164738 C 3.8038487 4.0626877 0.6256931 N 2.9003572 3.0111820 0.6397929 C 1.5457358 3.0720043 1.1990781 C 0.5393319 3.7244582 0.2369621 N 0.4968428 3.0710989 -1.0611022 C 1.1132201 3.6083557 -2.1511451 C 3.9565533 -1.6541039 -0.9214969 C 3.0052174 -2.4192479 -0.9640605 C 1.8826643 -3.3620767 -1.0426066 N 0.9555630 -3.0298777 -2.1185490 C 1.1522350 -3.4588205 -3.3939595 O 2.0658855 -4.2392301 -3.7010462 O 1.6594868 4.7225732 -2.1083844 H 3.5750648 5.0214398 1.0631259 H 5.8521231 4.1033208 -0.2410944 H 1.5837395 3.6379730 2.1334174 H 1.2509496 2.0434359 1.4187485 H 0.7985675 4.7704271 0.0639183 H -0.4498871 3.6774747 0.7028473 H 0.1356037 2.1223128 -1.0970320 H 0.3553735 -2.2281600 -1.9242173 H 2.2691014 -4.3713361 -1.2136568 H 1.3277553 -3.3514534 -0.0996694 H 4.9297242 -1.2083378 -0.9598450 C 5.6057003 1.4193383 -1.0240090 C 5.5501704 1.2479918 -2.4120468 C 6.4623260 0.3561140 -2.9902563 C 7.3950305 -0.3486934 -2.2236076 C 7.4095032 -0.1478044 -0.8358295 C 6.5215793 0.7325367 -0.2111638 H 6.4327433 0.2052848 -4.0671449 H 8.1215547 -0.6959750 -0.2224049 C 8.3580947 -1.3181510 -2.8657639 H 8.2533572 -1.3182103 -3.9541103 H 9.3945296 -1.0621483 -2.6176894 H 8.1800687 -2.3380732 -2.5045756 C 4.5154151 1.9554587 -3.2455704 H 4.7206524 1.8300123 -4.3110941 H 3.5196758 1.5466054 -3.0409915 H 4.4706885 3.0253262 -3.0186345 C 6.5102833 0.9029739 1.2871814 H 7.2974190 0.3024330 1.7489428 H 6.6590260 1.9499444 1.5735627 H 5.5444730 0.5894228 1.7018856 C 0.1857433 -2.9313367 -4.4123323 C -1.0910529 -2.4564004 -4.0755459 C -1.9357822 -1.9542459 -5.0653666 C -1.5112080 -1.9141295 -6.3955446 C -0.2431982 -2.3927104 -6.7374562 C 0.5973575 -2.9071614 -5.7522523 H -1.4394657 -2.4900091 -3.0471068 H -2.9243886 -1.5929328 -4.7971168 H -2.1667116 -1.5123072 -7.1631231 H 0.0903588 -2.3614541 -7.7708886 H 1.5853797 -3.2815714 -6.0021035 C 1.0925268 2.8086797 -3.4215412 C 1.5460292 3.4479609 -4.5847600 C 1.6002061 2.7632767 -5.7964112 C 1.2072993 1.4236100 -5.8592722 C 0.7554743 0.7794188 -4.7064314 C 0.6939881 1.4655381 -3.4940315 H 1.8627618 4.4837437 -4.5165548 H 1.9533008 3.2715842 -6.6895030 H 1.2538302 0.8824652 -6.8005290 H 0.4523032 -0.2610286 -4.7496788 H 0.3572031 0.9253695 -2.6131015 1a-B 71 ESCF-TPSS=-2166.9896591880; chem.pot.=0.495813; ESCF-PW6B95=-2169.09738902818; i-freq=None; Gsolv=-26.83613664 C -5.9877526 -0.4092594 -2.0738576 C -4.9613993 0.1226427 -2.7898495 N -3.7935377 -0.4592984 -2.3113757 H -4.9596476 0.8387176 -3.5957880 N -5.4190833 -1.3036873 -1.1764131 H -7.0518922 -0.2428531 -2.1223127 C -4.0640323 -1.3429784 -1.3184311 C -6.0962818 -2.2090484 -0.2764564 C -6.2934892 -1.8254246 1.0558590 C -6.8206265 -2.7807800 1.9295857 C -5.8999805 -0.4500017 1.5321747 C -7.1351081 -4.0770343 1.5026544 H -6.9672316 -2.5112633 2.9737872 C -6.9478163 -4.4042010 0.1556087 C -7.6086245 -5.1193705 2.4861914 C -6.4198527 -3.4856565 -0.7561605 H -7.1844881 -5.4078062 -0.1897889 C -6.1499958 -3.8626949 -2.1891864 Au -2.8838514 -2.5923043 -0.1510747 Cl -2.0117595 -4.1276708 -2.0542143 H -4.8282163 -0.2807501 1.3725039 H -6.1160953 -0.3329899 2.5969527 H -6.4345310 0.3325865 0.9816881 H -6.5996856 -4.8275406 -2.4292090 H -5.0707911 -3.9381085 -2.3714532 H -6.5415822 -3.1143139 -2.8851124 H -8.1840606 -4.6696376 3.3015079 H -6.7439506 -5.6317582 2.9271148 H -8.2246124 -5.8790385 1.9955955 C -2.4557682 -0.2827365 -2.8846863 C -2.3942401 -0.7711555 -4.3405858 H -1.7781159 -0.8590706 -2.2511923 H -2.1729132 0.7725544 -2.8370901 N -2.9562456 -2.1032488 -4.5038816 H -1.3441168 -0.7569589 -4.6547744 H -2.9588273 -0.1062417 -4.9971182 C -4.0320662 -2.3332716 -5.3054218 O -4.5824005 -1.4347324 -5.9640638 C -4.5277751 -3.7479691 -5.3685136 H -2.6418387 -2.8361437 -3.8610786 C -5.8648582 -3.9537544 -5.7366915 C -6.3855621 -5.2432685 -5.8134740 H -6.4859090 -3.0890289 -5.9496466 C -5.5678163 -6.3443713 -5.5424342 H -7.4270682 -5.3917319 -6.0851863 C -4.2305284 -6.1476101 -5.1914460 H -5.9706060 -7.3516489 -5.6086579 C -3.7121101 -4.8559532 -5.1002798 H -3.5884209 -7.0001244 -4.9882581 H -2.6694996 -4.7213736 -4.8317140 C -2.5985115 -2.5777459 1.9536941 C -2.0660917 -3.6314981 1.5187255 C -1.4922516 -5.0015840 1.5172612 N -2.3592792 -5.9117142 0.7702659 H -0.5079276 -4.9972033 1.0436973 H -1.3988305 -5.3647449 2.5435896 C -3.5041295 -6.3962823 1.3380322 H -2.3089248 -5.8101000 -0.2418394 O -3.7049318 -6.3283098 2.5587134 C -4.4941605 -7.0461500 0.4172709 C -5.4778298 -7.8592029 0.9984043 C -6.4543717 -8.4623442 0.2099795 H -5.4658089 -8.0003067 2.0744934 C -6.4618789 -8.2550212 -1.1726358 H -7.2114331 -9.0902339 0.6715566 C -5.4900289 -7.4406950 -1.7571401 H -7.2261128 -8.7199043 -1.7896962 C -4.5101242 -6.8369033 -0.9697421 H -5.5014628 -7.2572011 -2.8271673 H -3.7940787 -6.1730541 -1.4486984 H -2.9186460 -1.8558986 2.6833180 1a-TS2 71 ESCF-TPSS=-2166.9848522208; chem.pot.=0.495135; ESCF-PW6B95=-2169.09223848638; i-freq=-27.48; Gsolv=-28.87514986 C -1.8939895 0.0719834 1.4140337 Au 0.0914190 -0.3840612 0.6789292 Cl 1.5201652 -2.7150930 2.0270312 C 2.3919442 1.8026300 -2.0943994 C 3.4367192 1.1258919 -1.5479985 N 2.9131633 0.2834205 -0.5776461 H 4.4930107 1.1574396 -1.7637891 N 1.2538685 1.3563090 -1.4419463 H 2.3502910 2.5404027 -2.8793299 C 1.5642152 0.4212320 -0.4955893 C -0.0979352 1.8122863 -1.6697657 C -0.5313645 2.9654591 -1.0003663 C -1.8676262 3.3413305 -1.1644661 C 0.4058446 3.7535861 -0.1208936 C -2.7482226 2.6040990 -1.9661877 H -2.2303031 4.2254952 -0.6438207 C -2.2657392 1.4647794 -2.6192425 C -4.1828378 3.0438820 -2.1373004 C -0.9385461 1.0441883 -2.4862024 H -2.9402396 0.8772189 -3.2385666 C -0.4460438 -0.2132281 -3.1560583 H 0.9417313 3.1027444 0.5779778 H -0.1452302 4.5037421 0.4517198 H 1.1643855 4.2725020 -0.7194350 H -0.2719210 -1.0032327 -2.4162063 H 0.5021448 -0.0462392 -3.6780752 H -1.1816855 -0.5818759 -3.8746302 H -4.2597887 3.8126153 -2.9169326 H -4.5771275 3.4757658 -1.2117857 H -4.8216536 2.2061112 -2.4322544 C 3.7350382 -0.5911074 0.2698623 C 4.1088398 0.0659599 1.6076442 H 3.1681815 -1.5077052 0.4518328 H 4.6405975 -0.8305373 -0.2920210 N 2.9533003 0.1960489 2.4810821 H 4.5327650 1.0603543 1.4536310 H 4.8601295 -0.5682094 2.0907784 C 2.3536332 1.3872830 2.7453229 C 1.0686390 1.3160068 3.5216599 H 2.4249673 -0.6681004 2.6327072 C 0.6626438 0.1794000 4.2382011 C -0.5588354 0.1716653 4.9098743 H 1.2868916 -0.7079430 4.2764200 C -1.3907132 1.2923555 4.8700473 H -0.8627596 -0.7137817 5.4611431 C -0.9903635 2.4296551 4.1635640 C 0.2354481 2.4429764 3.5015381 H -1.6334615 3.3049175 4.1295232 H 0.5627349 3.3211957 2.9550278 C -1.7488184 -1.1322182 1.6722862 C -1.9386067 -2.5680985 1.9783765 N -1.3974429 -3.3978385 0.9023782 H -1.4088052 -2.8238008 2.8983268 H -3.0073023 -2.7613865 2.1036189 C -1.9580302 -3.3319368 -0.3443611 H -0.3890654 -3.5424466 0.9894834 O -3.1259301 -2.9555963 -0.5119018 C -1.0845478 -3.7156459 -1.4995038 C 0.3157396 -3.6369578 -1.4419854 C 1.0787422 -3.9022936 -2.5794039 H 0.8212963 -3.3346819 -0.5268279 C 0.4544820 -4.2561365 -3.7770935 H 2.1613817 -3.8235951 -2.5310430 C -0.9403890 -4.3386678 -3.8383261 H 1.0510822 -4.4618618 -4.6617293 C -1.7051472 -4.0618010 -2.7080963 H -1.4290658 -4.6121191 -4.7694048 H -2.7896024 -4.1001860 -2.7461169 H -2.3464822 1.2796771 5.3868680 O 2.8215239 2.4748417 2.3690455 H -2.2757626 1.0697046 1.3176098 1a-C 71 ESCF-TPSS=-2166.9872034154; chem.pot.=0.493577; ESCF-PW6B95=-2169.09453913290; i-freq=None; Gsolv=-30.16718529 C -2.1168873 -0.6910418 1.9282321 Au -0.2879551 -0.7360667 0.7323798 Cl 1.4077128 -3.2413212 2.6276270 C 2.0821169 1.2274852 -2.1270901 C 3.0385390 0.3677421 -1.6862438 N 2.4560651 -0.4220223 -0.7076642 H 4.0685334 0.2418923 -1.9801396 N 0.9343027 0.9422847 -1.4044711 H 2.1050593 1.9972868 -2.8814017 C 1.1582109 -0.0716880 -0.5210271 C -0.3448208 1.5986612 -1.5595884 C -0.5741749 2.7888458 -0.8541450 C -1.8262720 3.3919114 -0.9999915 C 0.4761849 3.3687757 0.0580397 C -2.8220236 2.8382102 -1.8143911 H -2.0287870 4.3136110 -0.4580855 C -2.5473110 1.6450678 -2.4909029 C -4.1559079 3.5284211 -1.9738004 C -1.3108281 1.0001360 -2.3792129 H -3.3152053 1.1963448 -3.1177203 C -1.0500774 -0.3120025 -3.0732129 H 0.6909532 2.6881750 0.8889733 H 0.1413154 4.3227797 0.4723306 H 1.4242248 3.5303484 -0.4657851 H -1.0645027 -1.1361322 -2.3504896 H -0.0712091 -0.3266762 -3.5635315 H -1.8198485 -0.5105124 -3.8230910 H -4.0892709 4.3255215 -2.7253558 H -4.4768120 3.9904828 -1.0345613 H -4.9290506 2.8268047 -2.3006828 C 3.1859997 -1.4374210 0.0621098 C 3.8834763 -0.8380290 1.2914425 H 2.4687293 -2.1925177 0.3877791 H 3.9173680 -1.8945090 -0.6083152 N 2.9137115 -0.3825131 2.2727126 H 4.5184846 0.0049382 1.0124618 H 4.5033483 -1.6208496 1.7399039 C 2.6018002 0.9270520 2.4458874 C 1.4681070 1.2336316 3.3864039 H 2.3233605 -1.1242199 2.6608531 C 0.6274627 0.2536360 3.9377958 C -0.4343283 0.6232713 4.7636354 H 0.7758284 -0.8036524 3.7272991 C -0.6664054 1.9693062 5.0547118 H -1.0847977 -0.1440078 5.1741806 C 0.1726836 2.9494214 4.5170346 C 1.2300342 2.5823069 3.6874525 H 0.0008825 3.9983725 4.7426917 H 1.8824658 3.3322974 3.2515498 C -1.9206569 -1.8969055 1.7466221 C -1.9093939 -3.3785684 1.7286898 N -1.0350384 -3.9361231 0.7067612 H -1.5337443 -3.7224576 2.6955581 H -2.9375842 -3.7259008 1.5905259 C -1.2751901 -3.6742611 -0.6116177 H -0.0749924 -4.0603370 1.0397096 O -2.3675876 -3.2261963 -0.9903795 C -0.1594899 -3.9464922 -1.5749221 C 1.1665416 -4.1632619 -1.1709963 C 2.1710573 -4.3339321 -2.1229128 H 1.4361022 -4.1812605 -0.1174234 C 1.8623187 -4.2986338 -3.4845814 H 3.1963320 -4.4913283 -1.7999505 C 0.5416544 -4.0914676 -3.8933012 H 2.6474685 -4.4314970 -4.2239307 C -0.4612224 -3.9129570 -2.9438351 H 0.2963857 -4.0646776 -4.9513477 H -1.4882361 -3.7329011 -3.2453507 H -1.4954331 2.2528367 5.6976311 O 3.2159707 1.8391124 1.8666511 H -2.5058822 0.2659637 2.2161444 2a 54 ESCF-TPSS=-2124.9481668604; chem.pot.=0.365367; ESCF-PW6B95=-2126.85805905485; i-freq=None; Gsolv=-30.03866757 C -3.7911060 -0.0134978 0.9408242 C -3.1562646 -0.6405398 -0.0825779 N -4.0449840 -0.6740882 -1.1477778 H -2.1658444 -1.0620670 -0.1499170 N -5.0535521 0.3312022 0.4734447 H -3.4744862 0.2142854 1.9458149 C -5.2187481 -0.0664820 -0.8198197 Au -6.8354721 0.2225133 -1.9502230 C -6.0762214 0.9952794 1.2476250 C -6.1337664 2.3952894 1.2276814 C -7.1305560 3.0092292 1.9929856 C -8.0476802 2.2666001 2.7457007 C -7.9537832 0.8700484 2.7276398 C -6.9733928 0.2082844 1.9820161 H -8.6608082 0.2783457 3.3056607 H -7.1909770 4.0957705 1.9967877 C -5.1802083 3.2032154 0.3859357 H -5.2956312 4.2706008 0.5905523 H -5.3676724 3.0339356 -0.6804064 H -4.1378008 2.9212430 0.5655242 C -6.8965523 -1.2975319 1.9459311 H -5.9071766 -1.6564331 2.2517167 H -7.0738446 -1.6673060 0.9286760 H -7.6448574 -1.7376543 2.6094257 C -9.1350415 2.9569058 3.5347198 H -9.4503257 2.3514595 4.3900709 H -10.0177458 3.1253544 2.9045039 H -8.8008524 3.9328979 3.9003667 C -3.7227489 -1.1770695 -2.4838928 C -2.9699854 -0.1277417 -3.3142674 H -4.6655041 -1.4446348 -2.9661451 H -3.1105532 -2.0763002 -2.3789690 N -3.7723195 1.0871342 -3.4626039 H -2.7243918 -0.5542476 -4.2923506 H -2.0377226 0.1395702 -2.8109649 S -3.2041731 2.5674833 -3.0396004 H -4.4735694 1.1084214 -4.1970374 Cl -8.7073269 0.5617256 -3.2660116 O -4.3415717 3.4641068 -3.1486906 O -2.4959251 2.3924166 -1.7830368 C -2.0063185 3.0532553 -4.2627385 C -2.4417052 3.6480313 -5.4526470 C -1.5059232 3.9905504 -6.4228830 C -0.1350911 3.7489947 -6.2297433 C 0.2737120 3.1521448 -5.0301076 C -0.6502413 2.8027797 -4.0447734 H -3.4972900 3.8489427 -5.6073070 H -1.8435315 4.4585472 -7.3444742 H 1.3303371 2.9627795 -4.8582005 H -0.3221355 2.3550898 -3.1123044 C 0.8666910 4.1415166 -7.2871304 H 0.5964896 3.7138993 -8.2592420 H 0.8922965 5.2312219 -7.4084062 H 1.8730886 3.8031151 -7.0263409 2a-TS1 75 ESCF-TPSS=-2641.6534702070; chem.pot.=0.517464; ESCF-PW6B95=-2644.13156488848; i-freq=-83.80; Gsolv=-32.23791528 C 1.9662965 1.6946842 1.4445863 Au 1.4217239 -0.6311357 1.1244265 Cl -0.3094720 -1.3205316 2.8222374 C 3.2230527 -1.8094588 -2.5201411 C 2.5764765 -2.9619652 -2.2043445 N 2.0056525 -2.7744959 -0.9534216 H 2.4802471 -3.8901584 -2.7452760 N 3.0250856 -0.9407364 -1.4541574 H 3.8059565 -1.5314173 -3.3835229 C 2.2692127 -1.5230165 -0.4782971 C 3.5439862 0.4014980 -1.3570191 C 4.7332088 0.6071101 -0.6455341 C 5.1965989 1.9225084 -0.5248948 C 5.4611724 -0.5430692 0.0031823 C 4.5088029 3.0014109 -1.0938539 H 6.1132531 2.1057461 0.0317262 C 3.3212556 2.7452246 -1.7898301 C 5.0411227 4.4090814 -0.9720286 C 2.8123044 1.4504637 -1.9313798 H 2.7638902 3.5750370 -2.2194555 C 1.4977034 1.1945371 -2.6211649 H 4.8496706 -0.9825383 0.8005269 H 6.4063220 -0.2064840 0.4358848 H 5.6715463 -1.3401681 -0.7185357 H 1.5986274 0.4540936 -3.4222155 H 1.1028929 2.1189584 -3.0501130 H 0.7652420 0.7990357 -1.9091436 H 4.2258068 5.1318042 -0.8660407 H 5.6092344 4.6838329 -1.8699833 H 5.7102244 4.5071209 -0.1120570 C 1.2036187 -3.7786393 -0.2477831 C -0.2849601 -3.7542895 -0.6285893 H 1.3194896 -3.5872332 0.8219263 H 1.6191416 -4.7630641 -0.4778671 N -0.9431091 -2.5242247 -0.1970468 H -0.7675135 -4.6128609 -0.1485136 H -0.4091620 -3.8483948 -1.7091844 S -1.4874673 -1.3580492 -1.1935684 O -1.1090655 -0.0729083 -0.6128035 C -3.2599088 -1.4207529 -1.1056769 H -0.8408536 -2.2295523 0.7844581 C -3.8803241 -1.0947577 0.1063123 C -5.2662039 -1.0949064 0.1781057 H -3.2849473 -0.8337749 0.9769756 C -6.0516477 -1.4063761 -0.9450987 H -5.7494329 -0.8285860 1.1142299 C -5.4053181 -1.7363341 -2.1411622 C -4.0113596 -1.7477295 -2.2311729 H -5.9959184 -1.9792318 -3.0211155 H -3.5154223 -1.9934728 -3.1645026 C 0.8690916 1.8546259 1.9615306 C -0.4465634 2.0513060 2.5615057 N -1.5039421 1.9576030 1.5526744 H -0.5961029 1.3004459 3.3489878 H -0.5098173 3.0429848 3.0212344 C -2.6738570 2.6281311 1.7192240 H -1.4189796 1.2316481 0.8413704 O -2.8848007 3.3553308 2.7047604 C -3.7040097 2.4504676 0.6444217 C -5.0537663 2.5702898 1.0039644 C -6.0528469 2.4100866 0.0465940 H -5.3040049 2.7798600 2.0396998 C -5.7118316 2.1458456 -1.2830770 H -7.0973229 2.4859114 0.3365180 C -4.3693448 2.0464171 -1.6506604 H -6.4908545 2.0138816 -2.0289734 C -3.3675719 2.1946198 -0.6918658 H -4.0999376 1.8434410 -2.6831450 H -2.3274840 2.1131730 -0.9888830 H 2.9408838 1.8574115 1.0290886 C -7.5559124 -1.3511793 -0.8577352 H -8.0231073 -1.7117128 -1.7782424 H -7.9246403 -1.9535491 -0.0199518 H -7.8886676 -0.3198616 -0.6856504 O -1.0725344 -1.6861286 -2.5478258 2a-TS1b 75 ESCF-TPSS=-2641.6523442864; chem.pot.=0.517669; ESCF-PW6B95=-2644.13095422585; i-freq=-98.24; Gsolv=-31.98371180 C -2.0951881 2.1266941 0.3041525 Au -1.2295205 0.3589917 -1.1564292 Cl 0.4303368 1.2185751 -2.8345492 C -2.9114609 -3.2258372 0.3813231 C -2.0872834 -3.7323609 -0.5720930 N -1.5133233 -2.6509146 -1.2232034 H -1.8635797 -4.7514814 -0.8451263 N -2.8121038 -1.8422460 0.2962683 H -3.5583659 -3.7083982 1.0962494 C -1.9461149 -1.4727240 -0.6903105 C -3.5563670 -0.9019179 1.0970136 C -4.7336726 -0.3596785 0.5617716 C -5.4257194 0.5784985 1.3352335 C -5.2166348 -0.7510528 -0.8119684 C -4.9722070 0.9679780 2.6020279 H -6.3388442 1.0149303 0.9360312 C -3.7950176 0.3940600 3.0957747 C -5.7161607 2.0113754 3.4007710 C -3.0610573 -0.5415350 2.3577102 H -3.4266183 0.6898356 4.0758324 C -1.7565842 -1.0914937 2.8716513 H -6.1751644 -0.2756276 -1.0333088 H -5.3375712 -1.8369253 -0.8970564 H -4.4910802 -0.4459646 -1.5754168 H -0.9228479 -0.6989998 2.2792340 H -1.7121227 -2.1820359 2.7901599 H -1.6068237 -0.8099881 3.9170445 H -6.7839188 2.0075426 3.1616457 H -5.3295055 3.0134039 3.1745985 H -5.5962742 1.8471713 4.4759819 C -0.5346676 -2.7552441 -2.3082548 C 0.9107720 -2.9205046 -1.8167959 H -0.6256895 -1.8480071 -2.9111330 H -0.8041885 -3.6177933 -2.9234809 N 1.4353099 -1.7487505 -1.1104463 H 1.5421004 -3.1060472 -2.6922774 H 0.9902687 -3.7805609 -1.1491998 S 1.4832976 -1.6337411 0.5266002 O 1.0923967 -0.2857284 0.9059545 C 3.2001091 -1.8122475 0.9626905 H 1.3505352 -0.8439930 -1.5799741 C 3.6845358 -1.0904857 2.0552651 C 5.0089479 -1.2604776 2.4474959 H 3.0392349 -0.3880546 2.5715986 C 5.8634954 -2.1352110 1.7623189 H 5.3906545 -0.6852726 3.2871090 C 5.3502033 -2.8508895 0.6713276 C 4.0257274 -2.6969401 0.2679321 H 5.9976533 -3.5307494 0.1228563 H 3.6487197 -3.2450295 -0.5899970 C -1.1165783 2.8046867 0.0295344 C 0.0137818 3.6983988 -0.2521230 N 1.2938336 3.0113952 -0.3475551 H -0.1756336 4.2264017 -1.1930827 H 0.0913303 4.4386628 0.5507660 C 2.2191010 3.0344496 0.6439824 H 1.3982062 2.4045538 -1.1600938 O 2.0542157 3.6821353 1.6913617 C 3.4906902 2.2761145 0.3826838 C 3.6470817 1.3661391 -0.6729688 C 4.8617216 0.7108977 -0.8658442 H 2.8235143 1.1445089 -1.3463110 C 5.9378747 0.9622697 -0.0132001 H 4.9627755 -0.0062334 -1.6751507 C 5.7902549 1.8652506 1.0420694 H 6.8822761 0.4468546 -0.1634456 C 4.5725819 2.5119623 1.2421611 H 6.6217494 2.0584644 1.7143666 H 4.4417875 3.2121082 2.0614836 H -3.0001088 1.7257516 0.7122789 C 7.3127269 -2.2604346 2.1611751 H 7.4265258 -2.2524549 3.2499939 H 7.7574532 -3.1791337 1.7679713 H 7.8897651 -1.4135883 1.7669070 O 0.7728069 -2.7857302 1.0682279 2a-TS1c 75 ESCF-TPSS=-2641.6432261265; chem.pot.=0.515688; ESCF-PW6B95=-2644.11703064699; i-freq=-86.25; Gsolv=-35.33161807 C -2.2281992 1.5316336 0.2385903 Au 0.0094280 0.8951138 0.9959428 Cl -0.0215999 -1.2849303 2.1677216 C 2.5275291 3.7432420 -0.8994489 C 3.4590776 2.9289885 -0.3394800 N 2.7711903 1.9778319 0.3988271 H 4.5363797 2.9476426 -0.3892988 N 1.2876988 3.2649012 -0.4931808 H 2.6254193 4.6162519 -1.5244020 C 1.4240593 2.1635794 0.3015228 C 0.0227707 3.8919288 -0.7854135 C -0.5987876 4.6341611 0.2326263 C -1.8438659 5.2040542 -0.0466468 C 0.0322874 4.7864417 1.5936379 C -2.4633553 5.0526212 -1.2937559 H -2.3455477 5.7716345 0.7341821 C -1.8030522 4.3115252 -2.2791929 C -3.8046962 5.6883596 -1.5687308 C -0.5536174 3.7199381 -2.0513819 H -2.2756209 4.1722947 -3.2492054 C 0.1267312 2.9170993 -3.1305241 H -0.0238614 3.8435926 2.1508953 H -0.4826720 5.5591257 2.1697844 H 1.0918153 5.0531327 1.5164137 H 0.6410608 2.0454627 -2.7194168 H 0.8777923 3.5249526 -3.6510148 H -0.6032813 2.5827998 -3.8726114 H -3.6815425 6.7478575 -1.8271338 H -4.4527868 5.6389078 -0.6879169 H -4.3118198 5.1976253 -2.4045213 C 3.4165253 0.9299841 1.1976605 C 3.8070822 -0.3285208 0.4148257 H 2.7228388 0.6693293 2.0013832 H 4.3165070 1.3628211 1.6425573 N 2.6549738 -1.1355182 -0.0336811 H 4.4185861 -0.9481316 1.0791467 H 4.4203407 -0.0750648 -0.4549189 S 2.2612758 -1.0716613 -1.6433968 O 1.9765299 0.2800300 -2.1184091 C 0.7568914 -2.0044864 -1.6264766 H 1.8216810 -1.0741861 0.5682973 C -0.4653002 -1.3373048 -1.7324840 C -1.6422159 -2.0796258 -1.7151073 H -0.4889701 -0.2571207 -1.8268313 C -1.6159446 -3.4770843 -1.5927413 H -2.5916003 -1.5580277 -1.8070218 C -0.3732672 -4.1189089 -1.4861438 C 0.8150176 -3.3937998 -1.5024239 H -0.3358970 -5.2010343 -1.3926819 H 1.7737318 -3.8965568 -1.4257223 C -2.6758633 0.5711586 0.8473378 C -3.2752831 -0.5759939 1.5324417 N -4.3357550 -1.1998707 0.7419689 H -3.6859407 -0.2457244 2.4927417 H -2.5007643 -1.3250747 1.7314994 C -5.5745915 -0.6454263 0.6333656 H -4.1475755 -2.1008798 0.3246971 O -5.8769551 0.3931591 1.2357894 C -6.5466433 -1.3665871 -0.2498841 C -6.1413405 -2.0945771 -1.3775099 C -7.0863257 -2.7313919 -2.1818611 H -5.0928626 -2.1356942 -1.6577557 C -8.4433927 -2.6513669 -1.8614158 H -6.7642108 -3.2815836 -3.0614816 C -8.8541664 -1.9190597 -0.7432210 H -9.1793010 -3.1507902 -2.4853947 C -7.9117657 -1.2716293 0.0531899 H -9.9096050 -1.8516532 -0.4948250 H -8.2182490 -0.6919870 0.9187890 H -2.1142264 2.4193778 -0.3486378 C -2.8952215 -4.2770975 -1.5881455 H -2.6933500 -5.3480041 -1.5061301 H -3.5372215 -3.9979369 -0.7438298 H -3.4686665 -4.1033749 -2.5058334 O 3.3107720 -1.7918210 -2.3579248 2a-B 75 ESCF-TPSS=-2641.6652342452; chem.pot.=0.519485; ESCF-PW6B95=-2644.14216426531; i-freq=None; Gsolv=-30.18458783 C -3.9209876 1.2794091 -0.7140678 C -2.5974034 1.0408359 -0.5292349 N -2.4660015 -0.3122593 -0.2538536 H -1.7470234 1.7038266 -0.5568385 N -4.5659880 0.0606222 -0.5551683 H -4.4603355 2.1889625 -0.9238956 C -3.6734417 -0.9385244 -0.2806201 C -5.9984789 -0.1232622 -0.5642774 C -6.6558952 -0.2532735 0.6691098 C -8.0355715 -0.4771948 0.6508347 C -5.9013425 -0.1845562 1.9731185 C -8.7538653 -0.5651435 -0.5475605 H -8.5594673 -0.5891275 1.5979163 C -8.0577466 -0.4197545 -1.7526933 C -10.2476057 -0.7860209 -0.5367983 C -6.6760130 -0.1953292 -1.7889761 H -8.5981082 -0.4931063 -2.6943212 C -5.9476443 -0.0622225 -3.1009372 Au -4.2582443 -2.9450377 -0.1877783 Cl -2.1775025 -4.2100861 0.6622054 H -5.2185218 0.6715474 1.9959187 H -5.2931747 -1.0858817 2.1166867 H -6.5952059 -0.1014172 2.8132442 H -6.6034797 -0.3350127 -3.9315793 H -5.0551093 -0.6926904 -3.1252763 H -5.6078023 0.9684064 -3.2602587 H -10.5462751 -1.4317091 0.2951301 H -10.5882105 -1.2397735 -1.4723586 H -10.7759504 0.1686885 -0.4183632 C -1.1841709 -0.9586219 0.0481109 C -0.3743749 -1.3756258 -1.1844452 H -1.4021129 -1.8327814 0.6629300 H -0.5900000 -0.2544075 0.6366287 N -1.0259601 -2.4194681 -2.0068580 H 0.5826258 -1.7699821 -0.8277232 H -0.1575680 -0.5150570 -1.8237323 S -1.6856411 -1.9145549 -3.4468077 O -2.7734559 -0.9559720 -3.2707379 C -2.3670994 -3.4215392 -4.0729777 H -1.6494585 -3.0337055 -1.4712245 C -1.5923441 -4.2436266 -4.8929013 C -2.1661924 -5.3937249 -5.4289149 H -0.5628113 -3.9800848 -5.1116280 C -3.4941855 -5.7422547 -5.1474516 H -1.5670837 -6.0398570 -6.0644376 C -4.2445020 -4.9047864 -4.3058694 C -3.6957228 -3.7424084 -3.7770193 H -5.2699946 -5.1687271 -4.0619523 H -4.2868435 -3.0860499 -3.1472940 C -6.2140536 -3.5558126 -0.7376766 C -5.5776003 -4.6104186 -0.4739909 C -5.3539309 -6.0691272 -0.3151314 N -4.0465000 -6.4633075 -0.8220368 H -5.4369215 -6.3262375 0.7472462 H -6.1101226 -6.6303844 -0.8707630 C -3.8949867 -7.2877241 -1.8906246 H -3.2470913 -5.9732594 -0.4185492 O -4.8543946 -7.8765883 -2.4173528 C -2.4959649 -7.4614741 -2.4047731 C -1.4675067 -6.5451090 -2.1435907 C -0.2025277 -6.7309170 -2.6981406 H -1.6473421 -5.6649100 -1.5332417 C 0.0506377 -7.8348635 -3.5146953 H 0.5802106 -6.0026825 -2.5049663 C -0.9699640 -8.7531033 -3.7779958 H 1.0362597 -7.9756150 -3.9500944 C -2.2362845 -8.5647592 -3.2292543 H -0.7789282 -9.6125237 -4.4148698 H -3.0424220 -9.2610900 -3.4376746 H -7.0392984 -2.9312886 -1.0338678 C -4.1150107 -6.9847386 -5.7305172 H -4.8770019 -6.7201842 -6.4744365 H -3.3633415 -7.6118508 -6.2170397 H -4.6044506 -7.5666889 -4.9425836 O -0.5639316 -1.4782684 -4.2713894 2a-TS2 75 ESCF-TPSS=-2641.6627494034; chem.pot.=0.518207; ESCF-PW6B95=-2644.13389324403; i-freq=-12.39; Gsolv=-33.21367167 C -0.0297827 2.8252486 2.8730960 C 1.1459765 2.2541979 2.5009044 N 0.8407886 0.9992857 1.9958813 H 2.1566149 2.6280306 2.5399734 N -1.0266879 1.9048849 2.5779000 H -0.2509813 3.7854954 3.3104606 C -0.4980976 0.7753699 2.0353271 C -2.4465103 2.1108050 2.7400502 C -3.0503935 1.7414005 3.9481489 C -4.4300378 1.9362318 4.0643446 C -2.2430675 1.1267085 5.0639396 C -5.1878179 2.4759981 3.0182080 H -4.9229245 1.6540277 4.9925556 C -4.5397354 2.8144460 1.8241724 C -6.6717514 2.7054676 3.1818850 C -3.1625321 2.6384697 1.6562032 H -5.1198428 3.2192226 0.9973680 C -2.4743051 2.9674654 0.3549425 Au -1.5411299 -0.9104435 1.5242351 Cl -1.2556839 -0.4036107 -1.3470263 H -1.4116050 1.7751539 5.3622249 H -1.8071542 0.1725066 4.7427916 H -2.8705440 0.9442174 5.9396378 H -3.1842859 3.3956909 -0.3567403 H -2.0353489 2.0668099 -0.0918145 H -1.6568459 3.6822354 0.5018686 H -7.1035720 1.9981490 3.8967709 H -7.1975888 2.6023879 2.2276831 H -6.8654011 3.7178222 3.5590519 C 1.7944846 0.1191701 1.3109555 C 2.3838526 0.8063410 0.0744913 H 1.2404984 -0.7797499 1.0297470 H 2.5964383 -0.1602323 1.9983040 N 1.2990171 1.4251976 -0.6989633 H 2.9391270 0.0521978 -0.4986347 H 3.0783743 1.5970364 0.3669104 S 1.6802193 2.3666718 -1.9877361 O 0.4258438 2.9170240 -2.4704334 C 2.3252765 1.2833266 -3.2453289 H 0.4809840 0.8176741 -0.9023225 C 3.7015607 1.1911041 -3.4545604 C 4.1861228 0.3019064 -4.4158549 H 4.3806065 1.8133737 -2.8809178 C 3.3161876 -0.5015460 -5.1637001 H 5.2579394 0.2326410 -4.5835132 C 1.9342507 -0.3907402 -4.9294279 C 1.4331241 0.4908830 -3.9783458 H 1.2426554 -1.0077708 -5.4978543 H 0.3653169 0.5601984 -3.7946017 C -2.8034585 -2.4837063 2.2969383 C -2.5046651 -2.8474461 1.1458863 C -2.3336083 -3.6144354 -0.1125723 N -0.9950737 -3.4665794 -0.6700437 H -2.5318566 -4.6680967 0.1021726 H -3.0525782 -3.2563816 -0.8532251 C 0.0687073 -4.0421341 -0.0376528 H -0.8674839 -2.5808532 -1.1716682 O -0.0888453 -4.8907029 0.8531028 C 1.4368824 -3.6114577 -0.4817817 C 2.5361009 -4.1774839 0.1811694 C 3.8363175 -3.8126640 -0.1612653 H 2.3508530 -4.9021829 0.9678718 C 4.0548106 -2.8780989 -1.1771359 H 4.6786475 -4.2572233 0.3614615 C 2.9664573 -2.3110146 -1.8436185 H 5.0677785 -2.5920773 -1.4474280 C 1.6640514 -2.6699473 -1.4985931 H 3.1292360 -1.5845383 -2.6335269 H 0.8406579 -2.1973275 -2.0254840 C 3.8408347 -1.4820713 -6.1823466 H 3.6339787 -2.5109888 -5.8627657 H 3.3525500 -1.3402892 -7.1528143 H 4.9208139 -1.3776380 -6.3167924 O 2.7584130 3.2503563 -1.5669859 H -3.2011764 -2.4607021 3.2938989 2a-C 75 ESCF-TPSS=-2641.6652044260; chem.pot.=0.517285; ESCF-PW6B95=-2644.13656808737; i-freq=None; Gsolv=-34.33320858 C -3.5238477 -1.7123723 1.3262787 C -2.4528556 -2.3342497 0.7608211 N -2.9361991 -3.1070012 -0.2814186 H -1.4038779 -2.3031085 1.0096219 N -4.6382339 -2.1235350 0.6135618 H -3.5968672 -1.0336878 2.1606286 C -4.2856425 -2.9824880 -0.3824579 C -5.9990353 -1.6919217 0.8406532 C -6.8333777 -2.4882738 1.6352234 C -8.1523880 -2.0574709 1.8129561 C -6.3438323 -3.7812965 2.2361533 C -8.6323402 -0.8843938 1.2201218 H -8.8209022 -2.6606444 2.4238554 C -7.7618001 -0.1304106 0.4234995 C -10.0538016 -0.4285593 1.4493405 C -6.4340750 -0.5146144 0.2157245 H -8.1252804 0.7755796 -0.0572647 C -5.5105821 0.2889580 -0.6654361 Au -5.5408181 -3.7751041 -1.7536529 Cl -3.2925231 -6.0345707 -4.0645651 H -7.0624167 -4.1621990 2.9660994 H -5.3769997 -3.6521551 2.7347553 H -6.2135942 -4.5441875 1.4584225 H -4.6659385 0.6914825 -0.0937505 H -6.0464071 1.1264951 -1.1185732 H -5.0861710 -0.3264631 -1.4665900 H -10.1000605 0.2781868 2.2878690 H -10.7071306 -1.2724593 1.6904718 H -10.4524908 0.0823489 0.5672184 C -2.0888555 -3.8928578 -1.1881748 C -1.7530494 -3.1271560 -2.4736960 H -2.6144147 -4.8172054 -1.4369429 H -1.1758082 -4.1445416 -0.6462972 N -2.9575730 -3.0209719 -3.2984426 H -0.9661999 -3.6758962 -3.0042046 H -1.3899327 -2.1239782 -2.2387141 S -3.3268615 -1.6700127 -4.1347727 O -4.6625428 -1.8874229 -4.6689128 C -2.1967712 -1.5784375 -5.5069112 H -3.2276340 -3.9175834 -3.7549430 C -1.0622423 -0.7684749 -5.4241641 C -0.1504343 -0.7642472 -6.4793652 H -0.9009010 -0.1480361 -4.5486016 C -0.3524426 -1.5587583 -7.6163979 H 0.7323029 -0.1324770 -6.4161257 C -1.4996254 -2.3668715 -7.6716154 C -2.4206552 -2.3839399 -6.6285769 H -1.6724772 -2.9932551 -8.5433316 H -3.3019292 -3.0160583 -6.6797543 C -6.8730056 -4.1890663 -3.4261160 C -6.7425192 -5.2802816 -2.8586880 C -6.6749393 -6.6912486 -2.4124008 N -5.3651836 -7.0151221 -1.8620958 H -7.4282551 -6.8717849 -1.6415275 H -6.8865491 -7.3254839 -3.2792941 C -5.1590918 -6.9290686 -0.5137026 H -4.5736609 -6.8297445 -2.5039167 O -6.0866760 -6.7947194 0.2994001 C -3.7299626 -6.9871177 -0.0688728 C -3.4095011 -6.3898057 1.1586730 C -2.0899853 -6.3573848 1.6033846 H -4.2053592 -5.9412254 1.7439684 C -1.0796170 -6.9433787 0.8346784 H -1.8479156 -5.8748225 2.5462615 C -1.3952418 -7.5577180 -0.3793982 H -0.0499047 -6.9211330 1.1810858 C -2.7131728 -7.5750438 -0.8357362 H -0.6140076 -8.0199446 -0.9759912 H -2.9419432 -8.0447626 -1.7866255 H -7.1170973 -3.3935473 -4.1036627 C 0.6242025 -1.5290078 -8.7660231 H 0.6725214 -2.4997349 -9.2690561 H 0.3135609 -0.7860746 -9.5120090 H 1.6283535 -1.2579632 -8.4265969 O -3.0608735 -0.5339444 -3.2637217 2a-TS3 75 ESCF-TPSS=-2641.6545382625; chem.pot.=0.518505; ESCF-PW6B95=-2644.11753698324; i-freq=-187.24; Gsolv=-36.70251640 C -2.1371787 -0.7220014 0.4266468 O -2.8883660 -2.0199341 2.0421248 C 2.0352065 3.2315620 -3.1670223 C 2.0005734 2.0619168 -3.8568392 N 1.0763430 1.2452616 -3.2218371 H 2.5362901 1.7425666 -4.7367601 C 0.5436721 1.8714004 -2.1411150 N 1.1333652 3.1002656 -2.1187065 H 2.5954520 4.1384554 -3.3269978 C 0.8269477 4.1173847 -1.1402579 C 1.7684725 4.4064873 -0.1416876 C 1.4236878 5.3703747 0.8120716 C 3.1187816 3.7348657 -0.0974626 C 0.1956768 6.0384301 0.7802481 H 2.1378782 5.6012829 1.6000529 C -0.6988837 5.7391158 -0.2536389 C -0.1649539 7.0457135 1.8460588 C -0.4066216 4.7825976 -1.2300489 H -1.6486976 6.2673068 -0.3084496 C -1.3878347 4.4919210 -2.3391114 C 0.7773089 -0.1328234 -3.6315665 C 1.7477683 -1.1606738 -3.0419009 H 0.8254847 -0.1667202 -4.7231476 H -0.2450887 -0.3527704 -3.3173375 N 1.5265470 -1.3500213 -1.5907538 H 2.7797658 -0.8621381 -3.2488671 H 1.5708486 -2.1209286 -3.5349913 S 2.7587681 -0.8989726 -0.5755425 H 1.2233363 -2.3233648 -1.3674178 O 3.1932079 0.4260191 -1.0031808 C 1.9040737 -0.7897853 0.9732182 C 1.5501574 -1.9649049 1.6420812 C 0.8479415 -1.8707547 2.8393241 H 1.8043857 -2.9337869 1.2225637 C 0.4849430 -0.6263492 3.3768521 H 0.5677988 -2.7806842 3.3619904 C 0.8820207 0.5347840 2.7010961 C 1.5863616 0.4626822 1.5003797 H 0.6254908 1.5094783 3.1086270 H 1.8887592 1.3623434 0.9775339 Au -0.7399179 1.1293082 -0.7636705 C -1.9276325 -4.8974032 4.9653816 C -1.1216872 -5.9826927 4.6102211 C -0.6686177 -6.1162683 3.2946341 H -0.8459213 -6.7224376 5.3566907 C -1.0167245 -5.1699465 2.3330819 H -0.0406383 -6.9578056 3.0169324 C -1.8211752 -4.0753630 2.6885318 H -0.6456853 -5.2857797 1.3177405 C -2.2756147 -3.9467909 4.0090687 H -2.2801727 -4.7909491 5.9872705 H -2.8912055 -3.0927191 4.2720582 C -2.1786938 -3.0101663 1.7186905 N -1.7259296 -3.0746383 0.4568569 C -2.0819526 -1.9463549 -0.3867118 H -3.0528629 -2.1057892 -0.8729796 H -1.3164567 -1.8445348 -1.1615205 C -2.0057347 0.4761465 0.7833807 Cl 0.6065977 -4.3749571 -1.1141339 H -0.8849343 4.4158220 -3.3090035 H -2.1408257 5.2821284 -2.3966421 H -1.9034804 3.5394090 -2.1676202 H 3.5228021 3.7578402 0.9184049 H 3.8301967 4.2594074 -0.7482592 H 3.0742650 2.6975530 -0.4378224 H -0.8427592 7.8109274 1.4552971 H 0.7270318 7.5382953 2.2451982 H -0.6728104 6.5515330 2.6843337 H -0.9779627 -3.7000279 0.1041297 H -2.2863980 1.1025036 1.6154465 O 3.7761408 -1.9393089 -0.4566099 C -0.3554443 -0.5514487 4.6256658 H -0.1007591 -1.3528334 5.3261681 H -0.2395018 0.4117720 5.1307147 H -1.4144916 -0.6708593 4.3626583 2a-D 75 ESCF-TPSS=-2641.6765579554; chem.pot.=0.521288; ESCF-PW6B95=-2644.13836680876; i-freq=None; Gsolv=-39.95939495 C -2.8395020 3.3231836 -1.2660155 C -1.5841026 3.6961373 -1.6315652 N -0.7051909 2.8480500 -0.9687346 H -1.2383885 4.4759349 -2.2917629 C -1.3770427 1.9498664 -0.1952620 N -2.6930493 2.2557729 -0.3908757 H -3.8073585 3.7090036 -1.5430467 C -3.7681140 1.5156625 0.2319170 C -4.2302434 1.9264959 1.4875422 C -5.2456727 1.1676425 2.0812752 C -3.6284677 3.1195135 2.1864607 C -5.7871647 0.0380999 1.4575504 H -5.6149182 1.4644637 3.0607563 C -5.2861814 -0.3373326 0.2032958 C -6.8812379 -0.7675928 2.1140727 C -4.2721124 0.3856293 -0.4291057 H -5.6787231 -1.2283144 -0.2821618 C -3.6960517 -0.0555072 -1.7501213 C 0.7610337 2.8873011 -1.1134319 C 1.3075797 1.5691397 -1.6556163 H 1.2070925 3.0856361 -0.1361073 H 0.9931589 3.7137149 -1.7869829 N 0.6720704 1.2620649 -2.9526421 H 1.1287000 0.7725329 -0.9185084 H 2.3829623 1.6683212 -1.8146531 S 1.0749333 -0.1815074 -3.6825099 H -0.3453568 1.3546560 -2.9317747 O 2.5267540 -0.2133322 -3.7212330 C 0.5167022 -1.4869004 -2.6162526 C 1.3477794 -1.9508839 -1.5914742 C 0.8826778 -2.9522367 -0.7435004 H 2.3462881 -1.5439494 -1.4709288 C -0.3951455 -3.5054746 -0.9053036 H 1.5242119 -3.3108425 0.0567198 C -1.2130143 -3.0137360 -1.9330618 C -0.7682142 -2.0099839 -2.7889040 H -2.2087272 -3.4275223 -2.0720655 H -1.4008270 -1.6473086 -3.5926304 Au -0.7593889 0.4061774 0.9925513 C -1.0236677 -6.8860462 5.3418068 C -2.1727799 -7.6825192 5.3450825 C -3.3233590 -7.2636180 4.6696428 H -2.1715937 -8.6312242 5.8742618 C -3.3348118 -6.0499097 3.9903869 H -4.2139190 -7.8846292 4.6725662 C -2.1785692 -5.2485580 3.9873125 H -4.2318358 -5.7307648 3.4627366 C -1.0206930 -5.6707248 4.6653659 H -0.1311131 -7.2130940 5.8662424 H -0.1325642 -5.0480806 4.6579347 C -2.1650287 -3.9788736 3.2786899 O -1.0557848 -3.2461463 3.2828181 N -3.1394849 -3.4390723 2.5920477 C -2.7271729 -2.1585662 2.0099164 C -1.2865111 -2.0645038 2.4555922 H -3.3534886 -1.3459930 2.3926756 H -2.8317517 -2.1834977 0.9205489 C -0.3282236 -1.1846694 2.1940697 Cl -5.8458037 -4.5007774 1.8018966 H -3.7668953 0.7338953 -2.5069971 H -4.2151059 -0.9410553 -2.1240824 H -2.6340331 -0.3030066 -1.6346750 H -3.7089899 4.0250773 1.5743822 H -2.5617661 2.9540737 2.3808331 H -4.1301644 3.3010309 3.1399604 H -7.8316775 -0.6294996 1.5832317 H -7.0277125 -0.4609573 3.1539776 H -6.6459019 -1.8385110 2.0884717 H -4.0947681 -3.8648205 2.3927290 H 0.6481263 -1.3807541 2.6414343 O 0.2922917 -0.2219422 -4.9056843 C -0.8632493 -4.6335814 -0.0217553 H -0.3726431 -4.5992402 0.9547308 H -1.9481970 -4.6106612 0.1188029 H -0.6178252 -5.5999838 -0.4796951 2a-E 96 ESCF-TPSS=-3158.4280355651; chem.pot.=0.674237; ESCF-PW6B95=-3161.44861222907; i-freq=None; Gsolv=-45.72872884 C 5.1577708 -1.8574474 -1.4552282 C 4.0882855 -2.4430107 -2.0560153 N 4.6779111 -0.7200768 -0.8164425 H 6.1997223 -2.1330464 -1.4260921 C 3.3350961 -0.5777578 -1.0040218 N 2.9876390 -1.6454185 -1.7762632 H 4.0114180 -3.3373392 -2.6542895 C 5.4738624 0.2059484 -0.0463119 Au 2.1019913 0.8594875 -0.2372175 C 5.5522835 0.0286791 1.3412303 C 6.3251787 0.9412113 2.0663954 C 4.8107239 -1.0920037 2.0263539 C 6.9956115 1.9995914 1.4423103 H 6.4026698 0.8208726 3.1451106 C 6.8832370 2.1378309 0.0535922 C 7.7964370 2.9913121 2.2525018 C 6.1224270 1.2522580 -0.7155661 H 7.3963231 2.9572634 -0.4457761 C 5.9824491 1.4255973 -2.2072935 H 3.7273162 -0.9593045 1.9153505 H 5.0482770 -1.1165711 3.0925379 H 5.0626909 -2.0652277 1.5903765 H 6.3584891 0.5503300 -2.7493773 H 6.5358296 2.3044887 -2.5464860 H 4.9289675 1.5488385 -2.4852133 H 8.1714822 2.5388006 3.1754511 H 7.1723751 3.8494367 2.5334657 H 8.6463181 3.3763318 1.6803839 C 1.6068874 -1.9569280 -2.1615313 C 0.8806822 -2.6661125 -1.0095599 N -0.4898344 -2.9817943 -1.4305561 S -1.2313165 -4.3266622 -0.8211241 H -1.1556275 -2.1794723 -1.4311773 O -2.4678809 -4.4715742 -1.5710209 O -0.2377905 -5.3908997 -0.8261261 C -1.6585480 -3.9726366 0.8674858 C -0.6569405 -3.9713952 1.8449037 C -0.9816772 -3.6079695 3.1483029 H 0.3592271 -4.2561949 1.5908088 C -2.2935857 -3.2535358 3.4986901 H -0.2019233 -3.5938799 3.9057815 C -3.2805735 -3.2822731 2.5049156 C -2.9733375 -3.6334863 1.1925240 H -4.3017618 -3.0071776 2.7547881 H -3.7392579 -3.6393694 0.4242849 C -2.6351171 -2.8659303 4.9151495 H -1.7906479 -2.3686960 5.4017193 H -2.8839654 -3.7553210 5.5081995 H -3.4978266 -2.1942144 4.9409255 C 0.7632902 2.1763203 0.5580927 C -0.3951503 2.4179566 -0.0425917 H 0.8743479 2.5958320 1.5604035 O -1.4755967 3.1278678 0.6335965 C -2.5663500 3.0320960 -0.1194133 N -2.3546238 2.4358575 -1.2642884 C -0.9576403 2.0113051 -1.3847061 H -0.4791647 2.5211936 -2.2273942 H -0.9148419 0.9296202 -1.5508378 C -3.8336837 3.5253837 0.3936025 C -5.0161515 3.3378750 -0.3443052 C -6.2275032 3.7696197 0.1854962 H -4.9896082 2.8555209 -1.3196088 C -6.2681620 4.3836378 1.4412198 H -7.1426624 3.6239346 -0.3802957 C -5.0918715 4.5702916 2.1736669 H -7.2182929 4.7150850 1.8505701 C -3.8741354 4.1425602 1.6557669 H -5.1259540 5.0453747 3.1493570 H -2.9584383 4.2728008 2.2220922 C -2.9323504 -0.2160029 0.9386230 C -3.8461899 0.2889783 1.8781771 C -3.4042531 0.6630649 3.1442874 H -4.8921300 0.3907526 1.6105855 C -2.0560361 0.5302115 3.4850352 C -1.1457562 0.0285275 2.5522694 H -4.1124914 1.0602943 3.8654207 H -1.7155289 0.8173189 4.4759153 C -1.5794482 -0.3386533 1.2847098 H -0.0953356 -0.0680968 2.8080416 H -0.8730265 -0.7172538 0.5553857 C -3.3801871 -0.6304132 -0.3912031 N -2.6540200 -1.0260339 -1.3752142 O -4.7414316 -0.6044246 -0.6033915 C -4.9466943 -1.0984654 -1.9047122 C -3.5732128 -1.3156788 -2.4944583 H -3.3807327 -0.6121355 -3.3141368 H -3.4191065 -2.3379748 -2.8532710 C -6.1729306 -1.2865192 -2.3803386 H -7.0524957 -1.0505686 -1.7916900 H -6.3047019 -1.6659782 -3.3867501 H -3.0497522 2.3138487 -2.0607731 Cl -4.1111664 2.0889884 -3.6880211 H 1.3944842 -3.6019336 -0.7782642 H 0.9033255 -2.0250720 -0.1170443 H 1.6314956 -2.5949095 -3.0465475 H 1.1098775 -1.0174091 -2.4159467 2a-TS4 96 ESCF-TPSS=-3158.4182125942; chem.pot.=0.671212; ESCF-PW6B95=-3161.43951899344; i-freq=-976.06; Gsolv=-44.05052133 H -1.3902934 3.0953279 0.1732847 N -0.6733915 4.0383846 0.5466723 C 2.7113452 -4.8785789 0.3641051 C 3.1681160 -4.0417587 1.3310271 N 1.3878229 -4.5246743 0.1332094 H 3.1912269 -5.6814649 -0.1723002 C 1.0026665 -3.4846384 0.9317946 N 2.1135313 -3.2048120 1.6703755 H 4.1338333 -3.9691086 1.8062818 C 0.5310870 -5.1237940 -0.8606595 Au -0.8191946 -2.5531405 0.8450051 C 0.4525301 -4.5210685 -2.1235815 C -0.3813434 -5.1208416 -3.0732757 C 1.2135988 -3.2566347 -2.4308682 C -1.1200388 -6.2739215 -2.7848931 H -0.4556688 -4.6719010 -4.0619126 C -1.0124559 -6.8364053 -1.5071454 C -2.0396602 -6.8811249 -3.8183596 C -0.1920632 -6.2754941 -0.5237629 H -1.5830038 -7.7313990 -1.2663267 C -0.1040070 -6.8686410 0.8602819 H 1.1253155 -3.0011573 -3.4899844 H 2.2757383 -3.3511668 -2.1806849 H 0.8271653 -2.4188372 -1.8386665 H 0.9198097 -7.1791088 1.0988039 H -0.7577185 -7.7399195 0.9488098 H -0.4009224 -6.1311332 1.6152432 H -1.7083524 -6.6422538 -4.8335850 H -3.0592439 -6.4914546 -3.7020122 H -2.0904229 -7.9696366 -3.7139897 C 2.2392135 -2.0761552 2.5965168 C 2.8904686 -0.8628866 1.9221603 N 1.9839074 -0.3482914 0.8874960 S 2.5154984 0.1769078 -0.5598662 H 1.2031657 0.1908162 1.2939856 O 3.6270119 -0.6742279 -0.9617406 O 1.3558494 0.2704094 -1.4371755 C 3.1284431 1.8415696 -0.3579366 C 3.8017711 2.4326827 -1.4309412 C 4.2033176 3.7623787 -1.3336683 H 3.9948191 1.8660286 -2.3368021 C 3.9495320 4.5145438 -0.1777660 H 4.7073204 4.2284765 -2.1764708 C 3.2890619 3.8911842 0.8894051 C 2.8684304 2.5648475 0.8077190 H 3.0790427 4.4556606 1.7949086 H 2.3191685 2.1201345 1.6357727 C 4.3582920 5.9631756 -0.0831248 H 3.5098740 6.5816636 0.2307590 H 4.7230459 6.3368323 -1.0439120 H 5.1529341 6.0980223 0.6606562 C -2.6037779 -1.5686359 0.6381664 C -2.5907423 -0.2645932 0.3762489 H -3.5845306 -2.0476218 0.6934747 O -3.7980423 0.5269858 0.1753966 C -3.4030004 1.7972543 -0.0326804 N -2.1213411 1.9961550 -0.0346062 C -1.4545450 0.7114945 0.2291156 H -0.8640116 0.7991596 1.1524932 H -0.7774170 0.4543349 -0.5906519 C -4.4363465 2.8151500 -0.2255994 C -5.7816721 2.5181137 0.0440927 C -6.7564840 3.4992371 -0.1248974 H -6.0539038 1.5268009 0.3907264 C -6.3986803 4.7761822 -0.5645878 H -7.7958477 3.2673924 0.0878407 C -5.0600582 5.0731161 -0.8406525 H -7.1612705 5.5384995 -0.6965985 C -4.0812445 4.0983477 -0.6746007 H -4.7814333 6.0623593 -1.1914497 H -3.0460888 4.3254758 -0.9091709 C 0.5600867 4.6510260 -1.5083532 C 1.1631204 5.7326334 -2.1723703 C 1.5856985 5.5829773 -3.4890384 H 1.2951360 6.6774169 -1.6561329 C 1.4232029 4.3576732 -4.1424132 C 0.8354086 3.2779661 -3.4781822 H 2.0495238 6.4186269 -4.0042705 H 1.7659993 4.2411489 -5.1665963 C 0.4004474 3.4205928 -2.1652978 H 0.7341116 2.3175124 -3.9733498 H -0.0146352 2.5674395 -1.6425419 C 0.1441430 4.7892537 -0.1206374 O 0.6793604 5.8051565 0.5978949 C 0.1932949 5.6890478 1.9241451 C -0.7216082 4.4900489 1.9460542 H -1.7486899 4.7425504 2.2290144 H -0.3613703 3.6787437 2.5963000 C 0.5896213 6.5410478 2.8609075 H 1.2815352 7.3448406 2.6368674 H 0.2187227 6.4348266 3.8733681 Cl 0.4326586 1.2799331 3.1837941 H 3.0730245 -0.0972640 2.6841705 H 3.8361930 -1.1424950 1.4537814 H 2.8425625 -2.3956359 3.4502890 H 1.2374844 -1.8149320 2.9444479 2a-F 73 ESCF-TPSS=-2180.7947705956; chem.pot.=0.509655; ESCF-PW6B95=-2182.93763152089; i-freq=None; Gsolv=-30.53986296 C -1.7403681 3.7721715 0.2687774 C -0.5312776 3.3940871 -0.2226124 N -0.6225147 2.0420925 -0.5136803 H 0.3735038 3.9566318 -0.3900670 C -1.8560552 1.5509424 -0.2060357 N -2.5377902 2.6335038 0.2695055 H -2.1070269 4.7279279 0.6069167 C -3.9305456 2.5904920 0.6460697 C -4.2700208 2.5066283 2.0027206 C -5.6302603 2.4589446 2.3281959 C -3.2096013 2.4596988 3.0728196 C -6.6271033 2.4901313 1.3472622 H -5.9138854 2.3903398 3.3766385 C -6.2400286 2.5778960 0.0046247 C -8.0873641 2.4013737 1.7234866 C -4.8949394 2.6280685 -0.3723327 H -7.0025275 2.6083793 -0.7713514 C -4.4942457 2.7044975 -1.8244721 C 0.4534915 1.2339877 -1.1015956 C 1.0031140 0.1703014 -0.1504231 H 1.2439638 1.9175960 -1.4162825 H 0.0499599 0.7320193 -1.9856494 N 1.7861084 0.7294405 0.9684655 H 1.6491464 -0.5026903 -0.7195714 H 0.1663991 -0.4260463 0.2353328 S 1.1730064 0.6489573 2.5089603 H 2.7688331 0.4667141 0.9674449 O -0.0302267 1.4594752 2.5414137 C 0.6785394 -1.0366747 2.7889192 C -0.6778981 -1.3595929 2.8415218 C -1.0547793 -2.6877624 3.0393382 H -1.4251799 -0.5846490 2.7144044 C -0.0976333 -3.6993641 3.1771064 H -2.1111604 -2.9388534 3.0587623 C 1.2627479 -3.3487349 3.1108646 C 1.6578236 -2.0298115 2.9196001 H 2.0202906 -4.1226191 3.2054048 H 2.7119312 -1.7720494 2.8746487 Au -2.4928412 -0.3955212 -0.2303708 C -2.8082538 -8.8523349 0.6798556 C -1.6593083 -9.6454604 0.6482831 C -0.4149864 -9.0606383 0.3875493 H -1.7309470 -10.7149441 0.8264863 C -0.3200473 -7.6909893 0.1597702 H 0.4806571 -9.6751982 0.3640527 C -1.4732182 -6.8896416 0.1893160 H 0.6402091 -7.2253230 -0.0391155 C -2.7191700 -7.4788332 0.4522592 H -3.7758822 -9.3027156 0.8826480 H -3.6107280 -6.8611733 0.4783501 C -1.3531967 -5.4438942 -0.0384566 O -2.5191099 -4.7173316 0.0556941 N -0.2729530 -4.8002834 -0.2953208 C -0.6562946 -3.3822903 -0.4017134 C -2.1531635 -3.3510566 -0.1640677 H -0.3799060 -2.9874052 -1.3870831 H -0.1118596 -2.7967889 0.3502990 C -3.0420148 -2.3553138 -0.1116542 H -5.3731754 2.8415443 -2.4593106 H -3.9829969 1.7840377 -2.1314538 H -3.8003587 3.5335148 -2.0040548 H -2.4395591 1.7208575 2.8343265 H -3.6529414 2.2149607 4.0414262 H -2.6971461 3.4248525 3.1660638 H -8.4368348 1.3625046 1.6650434 H -8.7082768 2.9945825 1.0444715 H -8.2557942 2.7507631 2.7466352 H -4.0733641 -2.6584339 0.0934185 O 2.3007051 0.9713968 3.3719279 C -0.5081936 -5.1333779 3.3947597 H -0.3786902 -5.4140072 4.4476395 H -1.5576852 -5.2887225 3.1304058 H 0.1053326 -5.8115562 2.7939863 2a-TS5 75 ESCF-TPSS=-2641.6455898811; chem.pot.=0.512367; ESCF-PW6B95=-2644.11712949320; i-freq=-366.16; Gsolv=-32.80300877 H -0.8490090 -1.6419900 0.3161569 Cl -0.7740161 -2.6787884 -0.7520215 C -0.8662377 -0.6489527 1.5331108 Au -0.0388256 0.7549272 0.2561743 C 0.8397507 2.0767003 -1.0197336 N 0.8167774 2.0653555 -2.3820556 C 1.6236266 3.0664157 -2.9047570 C 2.1548069 3.7338724 -1.8474378 N 1.6632577 3.1157695 -0.7034713 C 0.1385585 1.0410942 -3.1789088 C 1.0694991 -0.1351522 -3.5073062 N 1.5284467 -0.7765088 -2.2752186 S 3.0887138 -1.2210864 -2.0557129 O 3.1856175 -1.6365720 -0.6671295 C 3.3733346 -2.6555622 -3.0711260 C 2.9086922 -3.9017210 -2.6332067 C 3.0865588 -5.0163150 -3.4450878 C 3.7219480 -4.9128244 -4.6947392 C 4.1756608 -3.6544123 -5.1092291 C 4.0051343 -2.5240914 -4.3080159 C -2.1935137 -0.7464131 1.7810862 O -2.7084599 -1.4815974 2.8458438 C -4.0993316 -1.4585255 2.7031141 N -4.5572642 -0.7974563 1.7077195 C -3.3893147 -0.2462145 1.0072747 C -4.8570608 -2.1960745 3.7162952 C -6.2608880 -2.2065278 3.6524079 C -6.9957130 -2.9042959 4.6056535 C -6.3404594 -3.5972369 5.6298229 C -4.9456556 -3.5891543 5.6963530 C -4.2021309 -2.8919989 4.7445158 C 1.9872541 3.4908307 0.6520390 C 1.2106068 4.4718895 1.2814544 C 1.5402043 4.8127795 2.5972537 C 2.6031984 4.2012594 3.2719853 C 3.3415143 3.2158643 2.6055468 C 3.0515024 2.8389519 1.2904514 C 0.0421640 5.1101474 0.5724314 C 3.8246283 1.7474519 0.5955351 C 2.9600422 4.6088069 4.6819990 H 3.1894271 0.8709056 0.4233261 H -3.1185644 -2.8867964 4.7952085 H 1.7405950 3.2137711 -3.9669238 H 2.8215534 4.5797199 -1.7982363 H -0.2182093 1.5000136 -4.1041656 H -0.7220301 0.6959646 -2.6008594 H 1.9461529 0.2266491 -4.0498516 H 0.5303602 -0.8426305 -4.1481129 H 4.3681143 -1.5542074 -4.6322393 H 2.4190866 -3.9932344 -1.6682809 H 2.7300403 -5.9849424 -3.1030020 H 4.6740236 -3.5538834 -6.0702536 H 0.8608793 -1.3888218 -1.7920954 H 4.1612874 2.7207217 3.1223678 H 0.9464653 5.5687296 3.1074571 H 0.3593176 5.6166445 -0.3464407 H -0.4475657 5.8427796 1.2185343 H -0.6952340 4.3515463 0.2839264 H 4.1850941 2.0684216 -0.3874617 H 4.6818788 1.4380283 1.1987221 H 2.0977391 5.0380813 5.2010657 H 3.7544238 5.3662656 4.6742587 H 3.3270268 3.7548005 5.2601688 H -0.2321505 -1.1503733 2.2702948 H -3.3639830 -0.5889254 -0.0355266 H -3.4384854 0.8490608 0.9868607 H -6.7594226 -1.6662897 2.8536618 H -8.0806396 -2.9098600 4.5522855 H -6.9171026 -4.1416392 6.3724821 H -4.4344462 -4.1269251 6.4896259 O 3.9153850 -0.1418688 -2.5720507 C 3.9105482 -6.1350026 -5.5590764 H 4.5168409 -6.8870903 -5.0405708 H 2.9453546 -6.6007094 -5.7900131 H 4.4062125 -5.8832948 -6.5005528 2a-G 75 ESCF-TPSS=-2641.6861823327; chem.pot.=0.521585; ESCF-PW6B95=-2644.14835253696; i-freq=None; Gsolv=-39.39439247 C -2.1754792 -1.9575906 -4.9830613 C -2.7861350 -0.7435628 -5.0317587 N -2.7654583 -0.2276065 -3.7451201 H -3.2392745 -0.2110765 -5.8530467 C -2.1473559 -1.0857112 -2.8918364 N -1.7890016 -2.1523858 -3.6646187 H -1.9931497 -2.6961383 -5.7468796 C -3.3333305 1.0760761 -3.3689548 C -2.2950504 2.2021324 -3.3548554 H -3.7837647 0.9766879 -2.3775020 H -4.1139312 1.3087807 -4.0961066 N -1.4147670 2.0348529 -2.1887343 H -2.8340133 3.1564561 -3.3137110 H -1.6860119 2.1844881 -4.2607966 S 0.0877082 2.7000391 -2.1713209 H -1.9284928 2.1241734 -1.2850455 O 0.1270348 3.9588757 -1.4361210 Au -1.7359133 -0.8389048 -0.9205431 C -2.0215136 -1.4611997 1.3546792 C -1.1025860 -0.4509401 1.1481203 H -0.0426711 -0.6727803 1.2210561 O -1.6206535 -2.7707765 1.4813852 H -1.4360996 0.5713341 1.3004364 C -2.8108754 -3.5245998 1.5796536 N -3.8899853 -2.8485065 1.6655686 C -3.5029877 -1.4310323 1.6673878 H -3.6667242 -1.0073619 2.6680945 H -4.0810733 -0.8294290 0.9619012 Cl -3.5243743 1.8997670 0.1710171 C 1.0105234 1.5077155 -1.2281311 C 1.2468464 0.2482900 -1.7899536 C 1.9753353 -0.6944582 -1.0752860 C 2.4795815 -0.3997664 0.2027652 C 2.2362198 0.8709906 0.7397775 C 1.5013510 1.8276770 0.0354087 H 0.8657687 0.0229561 -2.7792097 H 2.1481868 -1.6760802 -1.5082946 H 2.6192014 1.1179453 1.7265705 H 1.3119697 2.8078720 0.4598063 C -2.6333705 -4.9741510 1.5522862 C -1.3572568 -5.5463994 1.6705026 C -1.2117332 -6.9317178 1.6320219 C -2.3293371 -7.7503979 1.4581535 C -3.6017183 -7.1814196 1.3336761 C -3.7576144 -5.8000204 1.3864924 H -0.4879530 -4.9085451 1.7869459 H -0.2237565 -7.3717857 1.7272182 H -2.2110632 -8.8295245 1.4168147 H -4.4711180 -7.8170967 1.1937070 H -4.7393376 -5.3477339 1.2874729 C -1.1182346 -3.3220393 -3.1471926 C -1.8595173 -4.2348849 -2.3801844 C -1.1815795 -5.3381424 -1.8558500 C 0.1866334 -5.5365272 -2.0722564 C 0.8772627 -4.6153652 -2.8658591 C 0.2438397 -3.5003972 -3.4249597 H -1.7375250 -6.0565005 -1.2584011 H 1.9380331 -4.7639227 -3.0585300 C -3.3344330 -4.0454825 -2.1263758 H -3.7685654 -4.9578851 -1.7108946 H -3.5096085 -3.2306988 -1.4138378 H -3.8696960 -3.7878978 -3.0465147 C 0.9053631 -6.7061288 -1.4442577 H 1.7380032 -7.0439271 -2.0690288 H 1.3188350 -6.4201350 -0.4684893 H 0.2256101 -7.5469162 -1.2780071 C 1.0090454 -2.5546120 -4.3179569 H 2.0707392 -2.5500382 -4.0574520 H 0.9266943 -2.8631721 -5.3675019 H 0.6279720 -1.5324194 -4.2553514 O 0.5675477 2.6824147 -3.5497075 C 3.2355725 -1.4462237 0.9828590 H 2.5509759 -2.2282484 1.3362225 H 3.9900848 -1.9349413 0.3573236 H 3.7307244 -1.0125356 1.8556789 2a-C-Cl 74 ESCF-TPSS=-2181.2339888633; chem.pot.=0.519955; ESCF-PW6B95=-2183.34157964937; i-freq=None; Gsolv=-54.98037553 C -3.5598554 0.3435252 -1.0714356 C -2.9703198 0.4248479 -2.2956963 N -2.4551142 -0.8280468 -2.5778412 H -2.8615437 1.2552246 -2.9753204 N -3.3967386 -0.9608674 -0.6369117 H -4.0585733 1.0874829 -0.4715947 C -2.7212901 -1.6943323 -1.5653930 C -3.8788772 -1.5042019 0.6150608 C -2.9535226 -1.7791919 1.6332784 C -3.4425809 -2.3641105 2.8054099 C -1.4851044 -1.4612802 1.4865664 C -4.7994147 -2.6634027 2.9722340 H -2.7421421 -2.5882658 3.6074442 C -5.6868772 -2.3312154 1.9443076 C -5.2916914 -3.3522941 4.2215745 C -5.2528667 -1.7484643 0.7510754 H -6.7453163 -2.5487572 2.0604508 C -6.2337200 -1.4038486 -0.3401655 Au -2.2490557 -3.6575212 -1.4208114 H -0.9997885 -1.4525782 2.4657015 H -1.3290950 -0.4879437 1.0101223 H -0.9768300 -2.2100376 0.8662630 H -5.9194742 -1.8079891 -1.3064052 H -6.3274690 -0.3177305 -0.4597316 H -7.2200455 -1.8048609 -0.0995055 H -5.1481801 -4.4372550 4.1381260 H -6.3587635 -3.1711863 4.3800804 H -4.7418942 -3.0152477 5.1060537 C -1.7883367 -1.1867081 -3.8342280 C -2.7839300 -1.6635746 -4.8988127 H -1.0590567 -1.9682061 -3.6128535 H -1.2582618 -0.3027507 -4.1952653 N -3.4086967 -2.9366055 -4.5044661 H -2.2561587 -1.7850529 -5.8484275 H -3.5650092 -0.9113126 -5.0355477 S -5.0512286 -3.0570531 -4.3924105 O -5.2930498 -4.4098353 -3.9033030 C -5.7275144 -2.9425255 -6.0260982 H -2.9819305 -3.7776846 -4.8850519 C -5.7264496 -4.0723632 -6.8527147 C -6.2204764 -3.9619700 -8.1475185 H -5.3589133 -5.0239834 -6.4815176 C -6.7145068 -2.7405145 -8.6369125 H -6.2308260 -4.8399931 -8.7883768 C -6.7081396 -1.6277453 -7.7852682 C -6.2173403 -1.7170322 -6.4832476 H -7.0993760 -0.6779944 -8.1403989 H -6.2313531 -0.8543989 -5.8253283 C -1.2256304 -5.5170513 -0.9542214 C -2.2973021 -5.8735838 -1.4595924 C -3.4839490 -6.5740543 -2.0009848 N -4.7377567 -6.0029542 -1.5442768 H -3.4659942 -6.5296043 -3.0925843 H -3.4114627 -7.6207438 -1.6863704 C -5.1696592 -6.2091326 -0.2673724 H -5.1836626 -5.3414526 -2.1736027 O -4.5117489 -6.9061719 0.5173566 C -6.4725961 -5.5816504 0.1243236 C -6.8668096 -5.7051394 1.4641743 C -8.0740659 -5.1651910 1.8991376 H -6.2093101 -6.2267260 2.1521531 C -8.9052399 -4.4951266 0.9971980 H -8.3655299 -5.2618200 2.9410882 C -8.5205983 -4.3680631 -0.3395248 H -9.8479911 -4.0727950 1.3337372 C -7.3105174 -4.9059094 -0.7757425 H -9.1627659 -3.8490491 -1.0452252 H -7.0432244 -4.7956479 -1.8229714 H -0.2611775 -5.4976035 -0.4821035 C -7.2273063 -2.6348600 -10.0506386 H -6.3897569 -2.6329802 -10.7595465 H -7.8645948 -3.4888025 -10.3022091 H -7.7975954 -1.7140774 -10.1994705 O -5.4919687 -1.8994989 -3.6379855 2a-TS3-Cl 74 ESCF-TPSS=-2181.2201205380; chem.pot.=0.519771; ESCF-PW6B95=-2183.32647978028; i-freq=-194.00; Gsolv=-52.64625244 C 0.5409911 2.1183731 -0.1896090 O 2.4894993 3.0323357 -0.2973503 C -4.2159746 -2.5420299 0.0410874 C -3.2243397 -3.3699557 -0.3839396 N -2.1633192 -2.5627290 -0.7679189 H -3.1806964 -4.4454574 -0.4537366 C -2.4687676 -1.2484986 -0.5887125 N -3.7352200 -1.2472119 -0.0903655 H -5.2057012 -2.7480872 0.4158788 C -4.4442244 -0.0414163 0.2755281 C -5.3227442 0.5301839 -0.6540401 C -5.9889214 1.6989396 -0.2740036 C -5.5256157 -0.0841365 -2.0165411 C -5.7902610 2.2877305 0.9807396 H -6.6777083 2.1605292 -0.9783447 C -4.8994759 1.6797589 1.8731806 C -6.4993071 3.5683201 1.3507699 C -4.2090952 0.5100363 1.5421530 H -4.7362622 2.1244228 2.8525209 C -3.2385788 -0.1262042 2.5062323 C -0.8556764 -3.0608869 -1.2186243 C 0.0539741 -3.4318614 -0.0445351 H -0.3984072 -2.2728613 -1.8198526 H -1.0253358 -3.9379006 -1.8466277 N 0.3275581 -2.2419334 0.7816930 H 1.0031441 -3.7876814 -0.4548243 H -0.3815869 -4.2389139 0.5535621 S 1.7774045 -2.1239643 1.5682326 H -0.4251962 -1.9593151 1.4069572 O 2.2154771 -3.3805047 2.1566088 C 2.8895497 -1.7190223 0.2507471 C 2.4833001 -0.8625024 -0.7772478 C 3.4063110 -0.4718383 -1.7396189 H 1.4581212 -0.5100789 -0.8186230 C 4.7364808 -0.9194893 -1.6927385 H 3.0920176 0.2003617 -2.5337756 C 5.1157835 -1.7787348 -0.6524271 C 4.2043170 -2.1863158 0.3188971 H 6.1421577 -2.1306641 -0.5956657 H 4.5077253 -2.8513654 1.1205977 Au -1.3009583 0.3783512 -0.8915772 C 6.4390428 0.9538103 1.5396627 C 7.2215726 1.4732882 0.5054319 C 6.6361841 2.2647576 -0.4865393 H 8.2865039 1.2614062 0.4729938 C 5.2706616 2.5298265 -0.4501831 H 7.2435280 2.6669555 -1.2918517 C 4.4796028 2.0066430 0.5837635 H 4.8003173 3.1304370 -1.2219028 C 5.0733764 1.2206070 1.5833881 H 6.8921688 0.3392057 2.3115516 H 4.4854021 0.8139447 2.4007456 C 3.0264675 2.2798330 0.5583150 N 2.2076794 1.6993937 1.4588014 C 0.7928439 1.9756526 1.2547259 H 0.4933938 2.8969882 1.7687478 H 0.2134436 1.1441479 1.6626078 C -0.0279362 1.9988108 -1.3085056 H -3.2353022 0.4067251 3.4594880 H -2.2188564 -0.1034820 2.1005602 H -3.4879389 -1.1762525 2.6951932 H -5.9415844 -1.0954663 -1.9417047 H -4.5732635 -0.1652597 -2.5537844 H -6.2087115 0.5238479 -2.6139506 H -5.9231508 4.4370813 1.0074047 H -6.6179507 3.6571770 2.4347133 H -7.4872788 3.6233140 0.8835526 H 2.4584026 0.8880730 2.0164620 H 0.1045639 2.4051749 -2.3008708 O 1.6111237 -0.9749956 2.4614282 C 5.7242228 -0.4986048 -2.7494820 H 5.5608472 0.5416296 -3.0461977 H 6.7527351 -0.6045238 -2.3946041 H 5.6098819 -1.1204903 -3.6464206 2a-D-Cl 74 ESCF-TPSS=-2181.2404839354; chem.pot.=0.522351; ESCF-PW6B95=-2183.34900866415; i-freq=None; Gsolv=-54.90970703 C -1.9021769 3.6015870 -1.2716033 C -0.5491176 3.5526301 -1.1574149 N -0.2618319 2.5829778 -0.2054603 H 0.2245560 4.1172407 -1.6537029 C -1.4007840 2.0117095 0.2730397 N -2.4057970 2.6535010 -0.3898397 H -2.5453334 4.2161916 -1.8808260 C -3.8003805 2.3276400 -0.2029140 C -4.5398741 3.0478064 0.7453085 C -5.8790135 2.6923592 0.9275645 C -3.8977185 4.1407977 1.5622410 C -6.4716827 1.6523385 0.2001246 H -6.4698194 3.2360645 1.6621192 C -5.6906399 0.9562449 -0.7284908 C -7.9266970 1.3038613 0.4069488 C -4.3464154 1.2757359 -0.9504113 H -6.1346594 0.1403746 -1.2956717 C -3.5067766 0.5002274 -1.9327813 C 1.0867517 2.1215777 0.1277711 C 1.5765465 1.0458300 -0.8521887 H 1.0572493 1.7288983 1.1466246 H 1.7639300 2.9785290 0.0998209 N 0.7263487 -0.1449518 -0.7655087 H 2.6216712 0.8066550 -0.6253578 H 1.5194958 1.4250087 -1.8752074 S 0.2498396 -0.9776643 -2.1003677 H 0.8614279 -0.7446368 0.0448624 O -0.1850687 0.0110075 -3.0711330 C 1.6817263 -1.7951958 -2.7643959 C 2.0702962 -3.0348876 -2.2458277 C 3.2243414 -3.6423282 -2.7318661 H 1.4723721 -3.5176234 -1.4790204 C 4.0029504 -3.0327919 -3.7290481 H 3.5255047 -4.6074152 -2.3320097 C 3.5919390 -1.7890207 -4.2291005 C 2.4383409 -1.1656970 -3.7562337 H 4.1798247 -1.3007557 -5.0022767 H 2.1221985 -0.2085896 -4.1580789 Au -1.6747226 0.3997906 1.5008771 C -5.0235874 -7.8473731 1.9809011 C -4.6741619 -8.2435772 3.2761409 C -3.9777896 -7.3716528 4.1180214 H -4.9463825 -9.2339559 3.6289058 C -3.6271191 -6.1024111 3.6708863 H -3.7083964 -7.6819691 5.1226064 C -3.9768450 -5.7020765 2.3684835 H -3.0862833 -5.4209466 4.3184326 C -4.6784270 -6.5811842 1.5235694 H -5.5651311 -8.5261104 1.3297643 H -4.9588472 -6.2863573 0.5167718 C -3.6040896 -4.3750594 1.9123419 O -2.9694861 -3.5534216 2.7224237 N -3.8242101 -3.8470888 0.7269714 C -3.3102065 -2.4730968 0.6331738 C -2.6980093 -2.2984354 2.0060503 H -4.1325069 -1.7747516 0.4434222 H -2.5732205 -2.3898388 -0.1714805 C -2.0317603 -1.3016837 2.5720057 H -4.1032253 -0.2716436 -2.4256713 H -2.6618044 0.0180046 -1.4291585 H -3.0786328 1.1528557 -2.7012188 H -3.0766460 3.7377572 2.1673769 H -4.6278265 4.6016768 2.2318320 H -3.4727780 4.9224643 0.9224870 H -8.1681779 0.3316801 -0.0325250 H -8.5744384 2.0552116 -0.0619118 H -8.1784689 1.2771856 1.4725544 H -4.2929385 -4.3256857 -0.0321592 H -1.7032347 -1.4665306 3.6004390 O -0.6632858 -1.9978154 -1.6075899 C 5.2340910 -3.7162422 -4.2690324 H 5.7443285 -4.2879409 -3.4877435 H 4.9595410 -4.4197599 -5.0654928 H 5.9363749 -2.9926289 -4.6926594 2a-E-Cl 95 ESCF-TPSS=-2698.0006855607; chem.pot.=0.678947; ESCF-PW6B95=-2700.67513426058; i-freq=None; Gsolv=-56.31292171 C 1.9899067 4.9597813 -0.5535072 C 2.3814001 4.4200580 -1.7374671 N 0.7967383 4.3345029 -0.2141841 H 2.4351450 5.7200470 0.0678692 C 0.4337796 3.4163303 -1.1541429 N 1.4195199 3.4855409 -2.0918561 H 3.2409311 4.6196892 -2.3576531 C 0.0153880 4.6110671 0.9683142 Au -1.1137438 2.0846753 -0.9909381 C 0.3845410 4.0066178 2.1758671 C -0.4007220 4.2809096 3.3017791 C 1.5680310 3.0769967 2.2564883 C -1.5152695 5.1232693 3.2383949 H -0.1340998 3.8182962 4.2500725 C -1.8463579 5.7025576 2.0065704 C -2.3387302 5.4175974 4.4699895 C -1.0943345 5.4617981 0.8539211 H -2.7125441 6.3578301 1.9386762 C -1.4732338 6.0764722 -0.4702920 H 2.4992513 3.5910439 1.9909053 H 1.4606392 2.2336210 1.5662553 H 1.6729790 2.6880872 3.2715502 H -1.7925511 5.3021223 -1.1781559 H -0.6241755 6.5987762 -0.9253783 H -2.2922683 6.7885737 -0.3433515 H -2.0720094 4.7500171 5.2943068 H -3.4089000 5.3055960 4.2642185 H -2.1786199 6.4498337 4.8053135 C 1.4484909 2.7079049 -3.3398815 C 1.4941392 1.1978382 -3.1028742 N 2.7194852 0.7775552 -2.4073213 S 2.6248615 -0.1938179 -1.0707112 O 4.0061461 -0.4569015 -0.7068404 O 1.7057297 0.4558239 -0.1533935 C 1.8624030 -1.7351128 -1.5375322 C 0.4752365 -1.7873432 -1.7106560 C -0.1243832 -2.9952875 -2.0557152 H -0.1347864 -0.9009516 -1.5635641 C 0.6359970 -4.1614618 -2.2250079 H -1.2027496 -3.0333867 -2.1912341 C 2.0254494 -4.0817795 -2.0479814 C 2.6440352 -2.8794776 -1.7114895 H 2.6308150 -4.9770220 -2.1580144 H 3.7174507 -2.8310090 -1.5613323 C -0.0202160 -5.4669877 -2.5986828 H 0.4897677 -6.3129666 -2.1265720 H 0.0251414 -5.6221252 -3.6838446 H -1.0751644 -5.4810943 -2.3073923 C -2.5132568 0.6062334 -0.8416675 C -2.3588851 -0.4292282 -0.0277550 H -3.3760018 0.5501475 -1.5102072 O -3.2507429 -1.5995304 -0.1119620 C -2.6665585 -2.5924763 0.5362240 N -1.5883295 -2.2346378 1.1912272 C -1.3468563 -0.7891205 1.0347347 H -0.3167651 -0.5920417 0.7259935 H -1.5314250 -0.2800793 1.9882999 C -3.2067501 -3.9386641 0.4366060 C -3.9783485 -4.2904323 -0.6844392 C -4.4474602 -5.5938625 -0.8122476 H -4.1866183 -3.5500663 -1.4499188 C -4.1636293 -6.5407437 0.1766343 H -5.0328984 -5.8729273 -1.6826860 C -3.4122037 -6.1856046 1.3011129 H -4.5342263 -7.5564223 0.0741522 C -2.9307674 -4.8877597 1.4354293 H -3.2076268 -6.9193138 2.0745217 H -2.3632648 -4.6038347 2.3161355 C 2.1768071 -2.4631892 2.3931136 C 1.3508101 -1.6488362 3.1869909 C 1.8334259 -0.4422621 3.6791133 H 0.3473216 -1.9799085 3.4363905 C 3.1414887 -0.0413109 3.3889746 C 3.9656560 -0.8503168 2.6070415 H 1.1936098 0.1832823 4.2943964 H 3.5169949 0.9026090 3.7727885 C 3.4901188 -2.0611791 2.1105917 H 4.9758197 -0.5327685 2.3694272 H 4.1223166 -2.6830465 1.4869079 C 1.6550471 -3.7206322 1.8644721 N 0.4187582 -4.0653959 1.7589353 O 2.5812053 -4.6404804 1.4336539 C 1.8549524 -5.7519645 0.9719891 C 0.3958912 -5.4267343 1.1949677 H -0.0836875 -6.1184737 1.8965978 H -0.1835448 -5.4426770 0.2662756 C 2.4680973 -6.8148528 0.4618109 H 3.5481414 -6.8625718 0.3811899 H 1.8811803 -7.6581465 0.1170187 H -0.8686835 -2.9279318 1.5455363 H 3.4922279 0.5020224 -3.0098556 H 0.6323338 0.9235218 -2.4868538 H 1.4007781 0.6857171 -4.0656605 H 2.3208012 3.0415852 -3.9049027 H 0.5497802 2.9444500 -3.9168834 2a-TS4-Cl 95 ESCF-TPSS=-2697.9942039308; chem.pot.=0.675548; ESCF-PW6B95=-2700.66630606020; i-freq=-1041.76; Gsolv=-56.49704582 H -0.7448187 -3.1072427 1.4678335 N 0.2033534 -3.9141203 1.6303113 H 3.8806180 0.5993269 -2.5316811 C 1.9512919 4.9793133 -0.2950163 C 2.4989409 4.4631410 -1.4261561 N 0.7426743 4.3195437 -0.1090435 H 2.2964713 5.7445834 0.3814506 C 0.5210454 3.4024403 -1.0938743 N 1.6124732 3.5084959 -1.9027331 H 3.4221119 4.6917502 -1.9349620 C -0.1781638 4.5579686 0.9770188 Au -1.0036149 2.0331508 -1.1386819 C 0.0892427 3.9805409 2.2246471 C -0.8281090 4.2141459 3.2550188 C 1.3052212 3.1172422 2.4436143 C -1.9744781 4.9920890 3.0619016 H -0.6419601 3.7699778 4.2309919 C -2.1998703 5.5468519 1.7960195 C -2.9376699 5.2495042 4.1965391 C -1.3132894 5.3453174 0.7344724 H -3.0886736 6.1517128 1.6274185 C -1.5788609 5.9359703 -0.6276837 H 2.2313248 3.6760314 2.2656860 H 1.3116902 2.2600180 1.7621275 H 1.3248921 2.7489065 3.4716219 H -1.7955312 5.1448652 -1.3558864 H -0.7081783 6.4872770 -1.0000881 H -2.4330253 6.6165425 -0.5917184 H -2.8139423 4.5136668 4.9965354 H -3.9755668 5.2167864 3.8491894 H -2.7686290 6.2443986 4.6278361 C 1.8200222 2.7368427 -3.1367645 C 1.8914629 1.2293589 -2.8905824 N 3.0292189 0.8554780 -2.0358785 S 2.7848139 -0.1269297 -0.7254940 O 4.1146432 -0.3745836 -0.1948711 O 1.7518116 0.5005816 0.0780259 C 2.1105721 -1.6705414 -1.3049730 C 0.7474811 -1.7501665 -1.6057015 C 0.2202701 -2.9532796 -2.0687318 H 0.0996335 -0.8888533 -1.4722818 C 1.0308778 -4.0851140 -2.2343503 H -0.8400814 -3.0121545 -2.3023596 C 2.3952038 -3.9801017 -1.9199821 C 2.9414575 -2.7832601 -1.4630639 H 3.0369154 -4.8506680 -2.0245282 H 3.9951157 -2.7139233 -1.2131728 C 0.4577434 -5.3841348 -2.7432898 H 0.8641419 -6.2371288 -2.1892859 H 0.7178608 -5.5307530 -3.7987079 H -0.6334870 -5.3979529 -2.6644672 C -2.3835251 0.5291304 -1.1668251 C -2.3345961 -0.4890072 -0.3137714 H -3.1425825 0.4471224 -1.9494943 O -3.1871236 -1.6634648 -0.4761596 C -2.6669961 -2.6216080 0.3039044 N -1.6888085 -2.2574930 1.0799032 C -1.4717715 -0.8077723 0.8846037 H -0.4145080 -0.5839901 0.7168613 H -1.7911696 -0.2692515 1.7865678 C -3.1954715 -3.9787582 0.1796692 C -3.7390043 -4.4114805 -1.0407088 C -4.1818780 -5.7252565 -1.1712037 H -3.7955630 -3.7239676 -1.8786940 C -4.0999637 -6.6041196 -0.0871520 H -4.5906653 -6.0645459 -2.1181236 C -3.5780303 -6.1685269 1.1344568 H -4.4503383 -7.6268659 -0.1918341 C -3.1246717 -4.8594160 1.2711242 H -3.5313598 -6.8470807 1.9808764 H -2.7363661 -4.5081820 2.2226242 C 1.8724597 -2.3654371 2.5801880 C 0.9518219 -1.5500684 3.2626411 C 1.3843154 -0.3691922 3.8511647 H -0.0851726 -1.8568628 3.3543823 C 2.7298114 0.0028435 3.7665895 C 3.6454740 -0.8079493 3.0948234 H 0.6754925 0.2589106 4.3815831 H 3.0646475 0.9280117 4.2260629 C 3.2240351 -1.9942499 2.5038087 H 4.6858813 -0.5098438 3.0184177 H 3.9267053 -2.6185702 1.9635513 C 1.4204182 -3.5949000 1.9526209 O 2.3455534 -4.5389603 1.6636402 C 1.6695614 -5.6245725 1.0577126 C 0.2049439 -5.2608805 1.0367634 H -0.4074600 -5.9422429 1.6353029 H -0.2092459 -5.2268460 0.0248545 C 2.3349477 -6.6941634 0.6437154 H 3.4106424 -6.7678327 0.7532958 H 1.7971148 -7.5165294 0.1871259 H 0.9658517 0.9212489 -2.3940663 H 1.9472858 0.7146199 -3.8548480 H 2.7416201 3.1031602 -3.5930919 H 0.9893252 2.9408692 -3.8185033 2a-F-Cl 95 ESCF-TPSS=-2697.9949932102; chem.pot.=0.678101; ESCF-PW6B95=-2700.67069053948; i-freq=None; Gsolv=-56.81545530 C -4.0953764 1.5235954 0.3029438 C -3.3668303 1.3028288 -0.8211592 N -4.4058130 0.2738868 0.8281806 H -4.4323267 2.4374187 0.7648468 C -3.8918338 -0.7271869 0.0529693 N -3.2573222 -0.0726779 -0.9611442 H -2.9297806 1.9893441 -1.5289484 C -5.1453592 0.0507568 2.0462496 Au -3.9785904 -2.7594928 0.3751415 C -4.5519591 0.4182574 3.2674831 C -5.2750706 0.1795374 4.4385808 C -3.1720745 1.0255054 3.3301372 C -6.5383819 -0.4250665 4.4197940 H -4.8271455 0.4530340 5.3919318 C -7.0920324 -0.7664553 3.1831465 C -7.2730110 -0.7072357 5.7085765 C -6.4228617 -0.5251563 1.9758144 H -8.0808259 -1.2189012 3.1475778 C -7.0779380 -0.8769430 0.6629523 H -2.4807379 0.5252607 2.6466674 H -2.7749958 0.9566369 4.3461884 H -3.1907674 2.0854761 3.0499742 H -8.1647382 -0.9032007 0.7784913 H -6.7506933 -1.8639491 0.3130679 H -6.8237955 -0.1562524 -0.1198923 H -6.7284518 -1.4427187 6.3136837 H -8.2753828 -1.0995324 5.5163191 H -7.3666099 0.2010654 6.3140865 C -2.4896532 -0.7509178 -2.0082991 C -1.0191663 -0.9703985 -1.6259659 N -0.8830704 -1.7710551 -0.3946780 S -0.3124974 -1.0867356 0.9869456 H -1.6928242 -2.3691939 -0.1704360 O -0.5152231 0.3517098 1.0154474 O -0.8818894 -1.8969999 2.0677510 C 1.4293768 -1.4026719 0.9358932 C 1.8811802 -2.6955270 0.6445605 C 3.2440450 -2.9594664 0.6793029 H 1.1753242 -3.4762677 0.3783320 C 4.1714223 -1.9508364 0.9982975 H 3.5979335 -3.9610341 0.4479073 C 3.6907013 -0.6658607 1.2790265 C 2.3244929 -0.3817674 1.2522073 H 4.3918436 0.1281283 1.5220430 H 1.9596285 0.6161391 1.4714526 C 5.6478162 -2.2547877 1.0232178 H 5.8629546 -3.0741938 1.7186365 H 6.2290980 -1.3803356 1.3267157 H 5.9929825 -2.5721654 0.0321506 C -4.0246833 -4.7676348 0.7159752 C -3.0100330 -5.5936048 0.4395365 H -4.9024871 -5.2359981 1.1705260 O -3.0653201 -6.9871896 0.7176104 C -1.8473077 -7.5051881 0.3209588 N -0.9997036 -6.6885631 -0.1897003 C -1.6430532 -5.3666791 -0.1750058 H -1.7029033 -4.9601353 -1.1921443 H -1.0384535 -4.6692457 0.4201042 C -1.6483732 -8.9373229 0.5640277 C -2.6514417 -9.7126367 1.1650039 C -2.4222513 -11.0615530 1.4353570 H -3.6003688 -9.2561856 1.4258989 C -1.1958366 -11.6443308 1.1087055 H -3.2010550 -11.6569457 1.9033426 C -0.1952351 -10.8741715 0.5052046 H -1.0183160 -12.6945936 1.3229808 C -0.4178326 -9.5278366 0.2336627 H 0.7594429 -11.3257128 0.2505327 H 0.3548666 -8.9179324 -0.2236224 C -1.4071080 -5.5656257 3.4728312 C -1.5252566 -6.9581672 3.6404884 C -0.4171246 -7.7711676 3.4361302 H -2.4805285 -7.3910241 3.9146495 C 0.8035878 -7.2082646 3.0560044 C 0.9241025 -5.8245776 2.8921600 H -0.5094640 -8.8456696 3.5544760 H 1.6635823 -7.8486381 2.8847585 C -0.1716495 -4.9985071 3.1043217 H 1.8765232 -5.3912063 2.6032048 H -0.0667861 -3.9250654 2.9866617 C -2.5624371 -4.7254934 3.6985363 N -2.6595876 -3.4243124 3.5720861 O -3.6958431 -5.2765638 4.1383016 C -4.6821575 -4.2560775 4.2478949 C -4.0055383 -2.9538401 3.9096074 H -3.9672795 -2.2565646 4.7506195 H -4.4585035 -2.4524661 3.0455462 C -5.9254812 -4.5583516 4.5867570 H -6.2228037 -5.5790316 4.7958941 H -6.6667102 -3.7709170 4.6539109 H -1.9638911 -2.8314403 3.1005659 H -0.5252534 -1.4948104 -2.4495579 H -0.5157342 -0.0120146 -1.4766290 H -2.5404173 -0.1519051 -2.9200462 H -2.9786694 -1.7103100 -2.1965376 2a-TS5-Cl 95 ESCF-TPSS=-2697.9768691468; chem.pot.=0.672112; ESCF-PW6B95=-2700.64648258870; i-freq=-1293.69; Gsolv=-57.26366948 H -0.6752957 -0.6815990 1.1925632 C -1.2471000 0.5559107 1.4123061 C 2.0613049 2.1578273 -3.6400983 C 2.8387997 2.9404773 -2.8453980 N 1.0904118 1.6034394 -2.8162783 H 2.1009959 1.9516889 -4.6974710 C 1.2489617 2.0191904 -1.5265782 N 2.3191736 2.8536801 -1.5619300 H 3.7014737 3.5458693 -3.0725629 C 0.0160525 0.7258484 -3.2229686 Au 0.0789683 1.3464244 -0.0121499 C -1.2512850 1.2843814 -3.4537485 C -2.2923780 0.4138497 -3.7836022 C -1.4883248 2.7677426 -3.3177108 C -2.0972152 -0.9706984 -3.8725420 H -3.2841824 0.8264659 -3.9570708 C -0.8136839 -1.4783004 -3.6509931 C -3.2553502 -1.8862352 -4.1885104 C 0.2670575 -0.6476390 -3.3298428 H -0.6419483 -2.5498643 -3.7269619 C 1.6452716 -1.2131576 -3.1064861 H -2.5002457 3.0261801 -3.6384261 H -0.7739595 3.3436894 -3.9161724 H -1.3638616 3.0866435 -2.2751762 H 2.3102364 -0.9593878 -3.9413725 H 1.6051532 -2.3016402 -3.0255638 H 2.1072693 -0.8115786 -2.2007648 H -3.7365322 -1.6000043 -5.1305220 H -4.0184474 -1.8299109 -3.4029245 H -2.9283124 -2.9262734 -4.2703320 C 2.8953737 3.5000486 -0.3784967 C 3.7613975 2.5276510 0.4291215 N 4.8554336 1.9986805 -0.3975942 S 5.1301860 0.3736914 -0.4863913 H 5.7187023 2.5373448 -0.3977244 O 3.8212810 -0.2472253 -0.5996735 O 6.1338325 0.2029892 -1.5218487 C 5.8358551 -0.1494297 1.0584287 C 4.9914884 -0.4735671 2.1250398 C 5.5472419 -0.8523172 3.3440981 H 3.9150852 -0.4408667 1.9973882 C 6.9382773 -0.9142808 3.5190885 H 4.8901634 -1.1123338 4.1702412 C 7.7627736 -0.5885431 2.4314311 C 7.2245696 -0.2040202 1.2054641 H 8.8427598 -0.6443267 2.5421931 H 7.8708997 0.0353561 0.3672260 C 7.5319107 -1.3030227 4.8496758 H 8.5148443 -1.7665500 4.7250424 H 6.8793675 -1.9973221 5.3873764 H 7.6617139 -0.4147573 5.4812352 C -2.5480769 0.4612608 1.0025444 H -1.1271086 0.7336082 2.4848647 O -3.6089350 0.4984038 1.8692170 C -4.7705843 0.2664007 1.0919889 N -4.5741885 0.1232819 -0.1608824 C -3.1337817 0.2620935 -0.3749040 H -2.9265704 1.1194918 -1.0249999 H -2.7203770 -0.6196669 -0.8784933 C -6.0256102 0.1941506 1.8338055 C -6.0595834 0.3874766 3.2240448 C -7.2715439 0.2976265 3.9072387 H -5.1444068 0.6065437 3.7634585 C -8.4496404 0.0149033 3.2128249 H -7.2951868 0.4482634 4.9824780 C -8.4174416 -0.1792385 1.8271115 H -9.3920819 -0.0553542 3.7484822 C -7.2131540 -0.0913404 1.1374203 H -9.3334044 -0.4001012 1.2869609 H -7.1758979 -0.2424120 0.0632351 C -1.8992978 -3.1956396 0.1719766 C -2.8331285 -2.8131590 1.1508426 C -4.1810151 -3.1030696 0.9675988 H -2.4934658 -2.3120648 2.0517105 C -4.6032588 -3.7672483 -0.1874924 C -3.6738456 -4.1583630 -1.1549587 H -4.9030353 -2.8143881 1.7251058 H -5.6574009 -3.9852665 -0.3310385 C -2.3207702 -3.8832459 -0.9770885 H -4.0049026 -4.6762398 -2.0496698 H -1.5942479 -4.1791461 -1.7262561 C -0.4967461 -2.8490836 0.3526045 N -0.0310202 -1.8630304 1.0523789 O 0.4382954 -3.6102927 -0.2696686 C 1.7046575 -3.0588084 0.0579382 C 1.4356574 -1.8614210 0.9368818 H 1.7741831 -0.9241421 0.4788015 H 1.8923231 -1.9508086 1.9274125 C 2.8228537 -3.6062778 -0.3964800 H 2.8077299 -4.4885031 -1.0259376 H 3.7746066 -3.1511030 -0.1509693 H 4.1501566 3.0390663 1.3154332 H 3.1395571 1.6898886 0.7541655 H 2.0753420 3.8619706 0.2466898 H 3.4802860 4.3556749 -0.7217257 2a-G-Cl 74 ESCF-TPSS=-2181.2583917615; chem.pot.=0.523257; ESCF-PW6B95=-2183.37211451049; i-freq=None; Gsolv=-52.19250420 C -1.7257591 -2.8185761 -2.4461755 C -0.5762265 -2.3651800 -3.0115155 N 0.1494906 -1.7518097 -1.9994797 H -0.2035938 -2.4290343 -4.0211008 C -0.5271576 -1.8118723 -0.8207901 N -1.6747382 -2.4809837 -1.1019069 H -2.5622075 -3.3511654 -2.8702669 C -2.7510035 -2.7446553 -0.1409237 C -3.7986970 -1.6237746 -0.1206375 C 1.4885485 -1.2206011 -2.1387687 C 2.5617278 -2.1166713 -2.0301533 C 3.8518783 -1.6031979 -2.1893152 C 2.3322919 -3.5782225 -1.7351222 C 4.0781528 -0.2463632 -2.4448502 H 4.6988156 -2.2816484 -2.1105186 C 2.9769543 0.6138450 -2.5122806 C 5.4755410 0.2733236 -2.6730181 C 1.6654228 0.1511678 -2.3665025 H 3.1386084 1.6761326 -2.6820539 C 0.4940011 1.0952457 -2.4406888 H 1.7794545 -3.7048316 -0.7966359 H 3.2847987 -4.1062847 -1.6493278 H 1.7425532 -4.0592536 -2.5238994 H -0.0572771 1.1150651 -1.4948786 H -0.2249761 0.7855000 -3.2057878 H 0.8332491 2.1093532 -2.6642835 H 6.2156855 -0.3287739 -2.1387747 H 5.5699647 1.3110954 -2.3425410 H 5.7245748 0.2386342 -3.7414474 Au 0.0403914 -0.8957471 0.8932953 C 0.5200779 -0.0097207 2.8322250 C 1.2395827 0.9077205 2.0825840 H 1.0630602 -0.7547181 3.4079187 H -0.4429742 0.3145279 3.2177996 O 2.5687424 0.7548708 1.8628855 C 2.9778400 1.8831017 1.0882282 N 2.0571385 2.7275869 0.8413546 C 0.8429683 2.2490714 1.5017465 H -0.0033636 2.1916142 0.8120244 H 0.5596543 2.9372322 2.3097860 C 4.3925781 1.9206483 0.7403135 C 5.2431800 0.8453895 1.0418183 C 6.6002263 0.9300038 0.7373920 H 4.8442242 -0.0476726 1.5100546 C 7.1140945 2.0788339 0.1330934 H 7.2561594 0.0967052 0.9706728 C 6.2655193 3.1467671 -0.1788974 H 8.1728885 2.1417252 -0.1010514 C 4.9096988 3.0717591 0.1206908 H 6.6638699 4.0382938 -0.6539700 H 4.2440657 3.8974363 -0.1098709 H -4.6266040 -1.9228900 0.5281385 H -4.1923850 -1.4667074 -1.1279050 N -3.2131027 -0.3703813 0.3665049 H -2.2937491 -2.8561242 0.8444691 H -3.2236693 -3.6897613 -0.4181936 S -3.0877734 0.9621318 -0.5920988 H -3.3299034 -0.1546615 1.3521051 O -2.2096275 1.8719926 0.1280112 O -2.7469349 0.4718701 -1.9151953 C -4.6930945 1.7153330 -0.6845133 C -5.5541213 1.3740210 -1.7308200 C -6.8319204 1.9298503 -1.7668437 C -7.2639151 2.8232025 -0.7764223 C -6.3771714 3.1489708 0.2630111 C -5.0982813 2.6034743 0.3176470 H -5.2236802 0.6955620 -2.5105659 H -7.5017094 1.6675879 -2.5818329 C -8.6359496 3.4457738 -0.8386308 H -6.6921201 3.8426002 1.0386213 H -4.4179503 2.8687832 1.1207678 H -9.3148615 2.8504620 -1.4555611 H -8.5779602 4.4499298 -1.2776803 H -9.0677069 3.5507608 0.1616147 5a 49 ESCF-TPSS=-1520.8079961582; chem.pot.=0.338980; ESCF-PW6B95=-1522.22638453497; i-freq=None; Gsolv=-22.90613847 C -2.3431818 2.6049696 0.0748786 C -1.0501586 3.0205905 0.1042568 N -0.2616928 1.8802436 -0.0014327 H -0.6178369 4.0046006 0.1887879 C -1.0332916 0.7617322 -0.0960755 N -2.3149945 1.2201954 -0.0479607 H -3.2707216 3.1519480 0.1282156 C -3.4743008 0.3624511 -0.1189148 C 1.1819550 1.8578060 -0.0134261 C -4.0030911 -0.1473542 1.0721091 C -5.1239055 -0.9800954 0.9753279 C -3.3672488 0.1667178 2.4031784 C -5.6983979 -1.3020398 -0.2584753 H -5.5518642 -1.3900010 1.8877384 C -5.1253796 -0.7751120 -1.4238560 C -6.9065820 -2.2046338 -0.3418206 C -4.0071329 0.0605633 -1.3802807 H -5.5548924 -1.0249092 -2.3919967 C -3.3724638 0.5966567 -2.6390929 H -2.3403145 -0.2170405 2.4387322 H -3.9342709 -0.2885475 3.2185365 H -3.3145729 1.2473344 2.5778677 H -7.2273469 -2.5302630 0.6515947 H -6.6863105 -3.0957972 -0.9411304 H -7.7463981 -1.6896275 -0.8229477 H -3.9431156 0.2909134 -3.5191132 H -2.3474045 0.2202011 -2.7427344 H -3.3148117 1.6909498 -2.6250022 C 1.8416050 1.9323128 -1.2453375 C 3.2408121 1.9008263 -1.2300614 C 1.0692847 2.0110691 -2.5384321 C 3.9625754 1.7935273 -0.0369342 H 3.7760340 1.9553608 -2.1756983 C 3.2556133 1.7114205 1.1704215 C 5.4725668 1.7580631 -0.0421886 C 1.8597220 1.7387151 1.2082878 H 3.8030021 1.6169520 2.1061845 C 1.1020191 1.6137969 2.5064794 H 1.7918231 1.5578529 3.3518247 H 0.4820906 0.7088923 2.5043562 H 0.4300061 2.4654077 2.6624024 H 0.3817009 2.8643552 -2.5441540 H 0.4641912 1.1071501 -2.6800326 H 1.7488871 2.1077268 -3.3883751 H 5.8671022 1.8264602 -1.0597789 H 5.8418303 0.8291228 0.4078709 H 5.8848633 2.5884134 0.5431329 Au -0.4201026 -1.1229477 -0.2697391 Cl 0.2961010 -3.3103099 -0.4735125 5a-TS1 70 ESCF-TPSS=-2037.5080685925; chem.pot.=0.489272; ESCF-PW6B95=-2039.49026531626; i-freq=-39.02; Gsolv=-26.46718875 C -1.7067481 2.8518722 -0.2962909 C -0.4091316 3.2427585 -0.1850175 N 0.3705710 2.1488633 -0.5481665 H 0.0302944 4.1806505 0.1143215 C -0.4084703 1.0872722 -0.8816537 N -1.6901301 1.5293884 -0.7214344 H -2.6289019 3.3803969 -0.1147126 C -2.8395288 0.6727946 -0.9126470 C 1.8113024 2.0880737 -0.5314077 C -3.2655343 -0.1184568 0.1631105 C -4.3344693 -0.9893799 -0.0600980 C -2.5597077 -0.0685815 1.4934302 C -4.9589297 -1.0867208 -1.3086989 H -4.6732494 -1.6221506 0.7579146 C -4.5054602 -0.2688167 -2.3492002 C -6.0651619 -2.0889352 -1.5375579 C -3.4381589 0.6185703 -2.1769073 H -4.9801458 -0.3336086 -3.3262548 C -2.9181113 1.4545770 -3.3192977 H -2.4898623 0.9546444 1.8787743 H -1.5365550 -0.4500874 1.3921029 H -3.0805666 -0.6836074 2.2310921 H -6.6920431 -1.8048656 -2.3880794 H -6.7008287 -2.1902539 -0.6519937 H -5.6411614 -3.0785696 -1.7518255 H -3.5182543 1.2945997 -4.2183076 H -1.8778000 1.1896713 -3.5450790 H -2.9340573 2.5231745 -3.0768983 C 2.5100236 2.3846821 -1.7058248 C 3.9056143 2.2948901 -1.6628293 C 1.7777375 2.7408200 -2.9750687 C 4.5825856 1.9137138 -0.4993467 H 4.4732997 2.5196352 -2.5634731 C 3.8354409 1.6026093 0.6436680 C 6.0899503 1.8288339 -0.4682957 C 2.4417974 1.6795607 0.6517021 H 4.3429566 1.2641580 1.5430288 C 1.6377059 1.2989576 1.8689783 H 2.2940714 0.9550297 2.6704970 H 0.9398112 0.4880369 1.6296167 H 1.0405546 2.1415956 2.2367686 H 1.0933177 3.5830450 -2.8233816 H 1.1736024 1.8906531 -3.3156429 H 2.4822203 3.0041357 -3.7676460 H 6.4183550 0.8609048 -0.0732055 H 6.5085971 2.6042999 0.1851022 H 6.5165484 1.9597807 -1.4667462 Au 0.0324396 -0.7843406 -1.3878328 Cl -0.7937832 -3.2195362 -1.4928087 C 2.6217427 -1.7922430 -2.2773302 C 1.9416396 -1.5314128 -3.2458214 C 3.3630007 -2.1033679 -1.0568804 N 2.4448350 -2.4622966 0.0271906 H 3.9322647 -1.2298339 -0.7215413 H 4.0781814 -2.9134721 -1.2513962 C 2.7112151 -2.1036738 1.3133952 H 1.5923871 -2.9588236 -0.2207903 O 3.7821878 -1.5602508 1.6221241 C 1.6486389 -2.3817978 2.3363775 C 0.3313801 -2.7353310 2.0086137 C -0.6106961 -2.9421851 3.0160866 H 0.0104133 -2.8270220 0.9733832 C -0.2507699 -2.7993175 4.3574772 H -1.6296368 -3.2077164 2.7490355 C 1.0596325 -2.4423664 4.6899820 H -0.9877591 -2.9598413 5.1397135 C 2.0017329 -2.2324021 3.6854188 H 1.3449189 -2.3260149 5.7320621 H 3.0201504 -1.9445855 3.9269210 H 1.4180188 -1.3363886 -4.1558769 5a-B 70 ESCF-TPSS=-2037.5208432294; chem.pot.=0.492699; ESCF-PW6B95=-2039.49828427912; i-freq=None; Gsolv=-26.07206477 C -4.2201592 1.0759539 0.6113595 C -3.0488730 1.2716743 1.2722009 N -2.1095789 0.4464158 0.6638480 H -2.7964904 1.9110109 2.1029243 C -2.6653149 -0.2602692 -0.3584737 N -3.9651677 0.1346930 -0.3837056 H -5.1973129 1.5113619 0.7463431 C -4.9244650 -0.3496717 -1.3464579 C -0.7092418 0.3254498 0.9986227 C -5.8128694 -1.3623775 -0.9628296 C -6.7236549 -1.8178856 -1.9220821 C -5.7635727 -1.9581767 0.4212963 C -6.7520867 -1.2964324 -3.2204626 H -7.4230797 -2.6047190 -1.6468241 C -5.8430344 -0.2858405 -3.5564726 C -7.7208881 -1.8326695 -4.2478545 C -4.9148317 0.2055412 -2.6336963 H -5.8556145 0.1334230 -4.5606953 C -3.9279241 1.2821791 -3.0119477 H -4.7772566 -2.4002830 0.6063797 H -6.5210985 -2.7384508 0.5297583 H -5.9376397 -1.1991278 1.1926059 H -7.2437600 -2.6135467 -4.8540388 H -8.0517997 -1.0437111 -4.9307617 H -8.6007934 -2.2747355 -3.7709208 H -2.9073070 0.8808282 -3.0223789 H -3.9408879 2.1081471 -2.2920577 H -4.1536859 1.6805198 -4.0041423 C 0.2140344 1.0953078 0.2763985 C 1.5700777 0.9005356 0.5484432 C -0.2447798 2.0650341 -0.7837985 C 2.0037290 -0.0325147 1.4987818 H 2.3047123 1.4812553 -0.0061693 C 1.0451225 -0.7665518 2.2035862 C 3.4777097 -0.2694874 1.7231486 C -0.3249953 -0.6090580 1.9678799 H 1.3687426 -1.5020474 2.9359675 C -1.3486130 -1.4482074 2.6888666 H -1.8438694 -2.1287488 1.9845617 H -2.1249755 -0.8281076 3.1506569 H -0.8714140 -2.0464487 3.4683842 H -0.7455660 1.5296690 -1.5997232 H 0.6044632 2.6133693 -1.1987132 H -0.9647695 2.7878171 -0.3837042 H 3.6598448 -0.7581930 2.6843587 H 4.0415373 0.6687238 1.6907110 H 3.8781685 -0.9241950 0.9390962 Au -1.6136913 -1.6412121 -1.4897142 Cl -2.4334152 -3.7281177 -0.2169941 C -0.2023629 -2.5452652 -2.7937436 C -0.2738038 -1.3254460 -3.1019444 C 0.3247859 -3.9326403 -2.7236885 N 0.6248508 -4.2971200 -1.3400101 H 1.2402389 -4.0139675 -3.3147081 H -0.4192236 -4.6327321 -3.1122371 C 1.8076723 -3.9300168 -0.7657359 H -0.2008790 -4.4248067 -0.7530334 O 2.7595274 -3.5113642 -1.4414898 C 1.9215901 -4.0992183 0.7225865 C 0.8238633 -4.3363566 1.5635081 C 1.0096044 -4.4688473 2.9392005 H -0.1878833 -4.3868316 1.1689922 C 2.2876041 -4.3607238 3.4919077 H 0.1514066 -4.6455283 3.5814416 C 3.3838411 -4.1143386 2.6607249 H 2.4277038 -4.4609905 4.5648687 C 3.2002234 -3.9845396 1.2862998 H 4.3799571 -4.0214840 3.0846912 H 4.0409876 -3.7878150 0.6286772 H -0.0272699 -0.4289021 -3.6424641 5a-TS2 70 ESCF-TPSS=-2037.5159635855; chem.pot.=0.492190; ESCF-PW6B95=-2039.49081992566; i-freq=-11.45; Gsolv=-29.40432618 C -1.9227228 -3.1964001 0.5091054 C -0.5667039 -3.2808130 0.5565556 N -0.0903494 -1.9799317 0.6568812 H 0.0975299 -4.1296114 0.5298909 C -1.1164733 -1.0876925 0.6665927 N -2.2413302 -1.8449949 0.5761115 H -2.6837463 -3.9568368 0.4383749 C -3.5798117 -1.3023871 0.5956891 C 1.2991506 -1.5927825 0.7559293 C -4.2173122 -1.0430071 -0.6240827 C -5.5088573 -0.5081159 -0.5707615 C -3.5206542 -1.2964088 -1.9358926 C -6.1484543 -0.2393983 0.6447529 H -6.0228190 -0.2909001 -1.5048845 C -5.4655780 -0.5101330 1.8367863 C -7.5561959 0.3071825 0.6711204 C -4.1738766 -1.0444330 1.8384918 H -5.9466548 -0.2987788 2.7896924 C -3.4368263 -1.3154002 3.1266577 H -2.6432592 -0.6438017 -2.0337124 H -4.1954037 -1.0980144 -2.7724684 H -3.1721144 -2.3328529 -2.0101723 H -8.2853375 -0.5120843 0.7180080 H -7.7718229 0.8901774 -0.2294463 H -7.7185994 0.9426453 1.5473665 H -3.0959145 -2.3555948 3.1810544 H -4.0796264 -1.1163628 3.9874901 H -2.5458453 -0.6804796 3.2042388 C 1.8395214 -1.3744133 2.0316171 C 3.1756710 -0.9743872 2.1036572 C 1.0019107 -1.5454147 3.2745177 C 3.9543307 -0.7948537 0.9530957 H 3.6173350 -0.7968416 3.0823539 C 3.3720399 -1.0329048 -0.2953905 C 5.3850340 -0.3262798 1.0649652 C 2.0367299 -1.4316917 -0.4230660 H 3.9622172 -0.8872522 -1.1968680 C 1.4030671 -1.6408214 -1.7740068 H 2.1589068 -1.5916340 -2.5607202 H 0.6534846 -0.8613224 -1.9661765 H 0.8961588 -2.6102059 -1.8358962 H 0.5395384 -2.5382910 3.3134637 H 0.1888728 -0.8094080 3.2964634 H 1.6124187 -1.4117912 4.1708608 H 5.4176995 0.7483748 1.2831767 H 5.9307050 -0.4916061 0.1322073 H 5.9086475 -0.8424366 1.8767985 Au -0.9280215 0.9331479 0.8144022 Cl -0.8848402 1.3538029 -2.1859261 C -0.4119163 3.0600314 1.0312787 C -1.2042861 2.7622726 1.9399863 C 0.5194295 3.8137801 0.1618462 N 1.3465668 2.9727117 -0.6827899 H 1.1839269 4.4008007 0.8039601 H -0.0722029 4.5019635 -0.4541195 C 2.7022983 3.0215771 -0.6364815 H 0.8314109 2.3662200 -1.3357493 O 3.3141823 3.7176014 0.1924617 C 3.4400234 2.2042483 -1.6597358 C 2.8106151 1.5548526 -2.7323881 C 3.5659933 0.8316664 -3.6550528 H 1.7316746 1.5948700 -2.8605025 C 4.9531209 0.7435079 -3.5173378 H 3.0676584 0.3332665 -4.4819659 C 5.5857272 1.3893097 -2.4514491 H 5.5373509 0.1759462 -4.2367775 C 4.8335143 2.1185749 -1.5333333 H 6.6641732 1.3232075 -2.3366075 H 5.3115370 2.6272524 -0.7025127 H -1.8446792 2.7931620 2.8008267 5a-C 70 ESCF-TPSS=-2037.5143630332; chem.pot.=0.490858; ESCF-PW6B95=-2039.48796556305; i-freq=None; Gsolv=-30.94131871 C -3.5707952 1.8742293 0.0614334 C -2.3377992 1.9034590 0.6323970 N -1.6444154 0.8017621 0.1430336 H -1.8902272 2.5913186 1.3315803 C -2.4198761 0.0906784 -0.7144807 N -3.6029941 0.7533172 -0.7616999 H -4.4194644 2.5319749 0.1581349 C -4.7248502 0.3172123 -1.5606542 C -0.2963667 0.4168477 0.4962215 C -5.6406045 -0.5788312 -0.9912242 C -6.7082892 -0.9957200 -1.7914974 C -5.4555362 -1.0955113 0.4124817 C -6.8623169 -0.5502308 -3.1103705 H -7.4346487 -1.6893209 -1.3727661 C -5.9172248 0.3393185 -3.6336906 C -8.0119600 -1.0436369 -3.9567538 C -4.8312367 0.7882414 -2.8749827 H -6.0233136 0.6924528 -4.6573629 C -3.7992013 1.7248273 -3.4525864 H -4.5756292 -1.7512640 0.4684458 H -6.3309675 -1.6690437 0.7274367 H -5.3026026 -0.2762916 1.1241813 H -8.9428366 -1.0728158 -3.3807764 H -7.8170883 -2.0630185 -4.3133352 H -8.1628865 -0.4055300 -4.8322670 H -3.7163268 2.6441692 -2.8618597 H -4.0565387 1.9957495 -4.4792122 H -2.8083543 1.2542560 -3.4568534 C 0.7512728 0.7935685 -0.3555209 C 2.0406083 0.3810044 -0.0092015 C 0.4906241 1.5968577 -1.6058386 C 2.2886329 -0.3703194 1.1463855 H 2.8702527 0.6550267 -0.6579225 C 1.2104773 -0.7086706 1.9708365 C 3.6842149 -0.8446094 1.4691464 C -0.1017873 -0.3390204 1.6594112 H 1.3880432 -1.2977902 2.8669907 C -1.2657426 -0.7814948 2.5081124 H -0.9096095 -1.2505317 3.4281214 H -1.8703396 -1.5173927 1.9603062 H -1.9186866 0.0573239 2.7731129 H -0.0554920 2.5201608 -1.3815905 H -0.1204412 1.0247154 -2.3149161 H 1.4306050 1.8603540 -2.0966005 H 3.8871819 -1.7845715 0.9406162 H 3.8010303 -1.0357525 2.5398518 H 4.4362595 -0.1133079 1.1559720 Au -1.8952149 -1.5950892 -1.6981933 Cl -2.6988634 -3.7622553 0.5315524 C -0.7340729 -3.3666330 -2.4052058 C -1.7084844 -3.2247252 -3.1499596 C 0.5326529 -3.7273285 -1.7567942 N 0.4101755 -3.8317929 -0.3085743 H 1.2940957 -2.9781576 -2.0040894 H 0.8638427 -4.6790654 -2.1965393 C 1.5530216 -3.9643126 0.4107652 H -0.5392153 -3.8359415 0.0984666 O 2.6601833 -3.9758143 -0.1590501 C 1.4435051 -4.0850864 1.9011812 C 0.2226860 -4.0933647 2.5909497 C 0.2072871 -4.1660533 3.9835524 H -0.7243542 -4.0279676 2.0586979 C 1.4038947 -4.2311581 4.7013547 H -0.7439343 -4.1651922 4.5090421 C 2.6231391 -4.2330515 4.0175647 H 1.3870124 -4.2815894 5.7868602 C 2.6413383 -4.1640464 2.6264904 H 3.5578486 -4.2859749 4.5691798 H 3.5800126 -4.1577676 2.0821914 H -2.4629100 -3.3447599 -3.9034069 5a-TS3 70 ESCF-TPSS=-2037.5014319336; chem.pot.=0.490604; ESCF-PW6B95=-2039.46362383289; i-freq=-164.12; Gsolv=-37.58834458 O 2.0786998 -3.4961611 1.5280627 C 1.0007769 -1.4926285 1.0267036 C -2.8614257 3.2485287 -0.7440886 C -1.8933906 4.1949225 -0.8756373 N -0.6908051 3.5904661 -0.5239341 H -1.9411557 5.2273407 -1.1824435 C -0.8910823 2.2935534 -0.1772162 N -2.2282926 2.0899888 -0.3140423 H -3.9252860 3.2875732 -0.9143686 C -2.8398923 0.8078426 -0.0419429 C 0.6071437 4.2247844 -0.5264769 C -3.2787590 0.5400218 1.2609816 C -3.7881808 -0.7375495 1.5182335 C -3.1623907 1.5759731 2.3514112 C -3.8535366 -1.7189871 0.5229561 H -4.1223219 -0.9738219 2.5264820 C -3.4018697 -1.4029328 -0.7656160 C -4.3816816 -3.1014129 0.8167971 C -2.8848138 -0.1418250 -1.0730061 H -3.4023125 -2.1753987 -1.5303923 C -2.3479204 0.1692135 -2.4480282 H -2.1118962 1.8408736 2.5244867 H -3.5791685 1.1973405 3.2875694 H -3.6889982 2.4996689 2.0862257 H -4.3589666 -3.3162782 1.8895191 H -3.7897355 -3.8527509 0.2821357 H -5.4210724 -3.1970717 0.4771516 H -2.4748795 -0.6897688 -3.1102964 H -1.2792308 0.4126462 -2.4018898 H -2.8571922 1.0320833 -2.8920812 C 1.3811298 4.1555959 -1.6912783 C 2.6392498 4.7670503 -1.6645149 C 0.8854122 3.4264724 -2.9151613 C 3.1170692 5.4213836 -0.5237682 H 3.2606098 4.7246554 -2.5565631 C 2.3099812 5.4510426 0.6209910 C 4.4675365 6.0971317 -0.5270351 C 1.0459505 4.8559281 0.6457141 H 2.6739038 5.9445790 1.5198057 C 0.1929102 4.8671693 1.8898319 H 0.6850229 5.4263344 2.6888352 H 0.0102843 3.8456929 2.2450547 H -0.7857333 5.3222667 1.6999791 H 0.7422177 2.3605167 -2.7001472 H 1.6018637 3.5180822 -3.7346539 H -0.0799878 3.8200333 -3.2524199 H 5.0868282 5.7421582 -1.3557095 H 5.0016879 5.9161151 0.4115141 H 4.3535367 7.1833050 -0.6339844 Au 0.4176214 0.8765759 0.4229941 Cl -1.8981492 -4.5288945 -1.8275594 C 1.8231650 -0.5506061 1.0835188 C -0.1647375 -2.3772310 0.8671528 N 0.2348080 -3.6420924 0.2706712 H -0.9081253 -1.9095239 0.2134188 H -0.6262430 -2.5296757 1.8521793 C 1.4010127 -4.1583015 0.7032339 H -0.3942194 -4.0500285 -0.4537923 C 1.8606904 -5.4804838 0.1946530 C 1.0579323 -6.3019182 -0.6123356 C 1.5458017 -7.5314147 -1.0533311 H 0.0561717 -5.9919958 -0.9038118 C 2.8296812 -7.9509824 -0.6952954 H 0.9203139 -8.1631517 -1.6778171 C 3.6309385 -7.1356181 0.1094201 H 3.2047313 -8.9101187 -1.0420698 C 3.1486894 -5.9067996 0.5537050 H 4.6300128 -7.4578882 0.3891396 H 3.7598223 -5.2631900 1.1786631 H 2.8402669 -0.3141120 1.3509338 5a-D 70 ESCF-TPSS=-2037.5314796644; chem.pot.=0.493232; ESCF-PW6B95=-2039.49968391383; i-freq=None; Gsolv=-35.61747676 C -2.3166473 3.0008675 -0.5406357 C -0.9976303 3.3294432 -0.5497747 N -0.2914718 2.1475374 -0.3489465 H -0.4989943 4.2768754 -0.6779264 C -1.1349810 1.0870708 -0.2142859 N -2.3810295 1.6280503 -0.3352751 H -3.2027150 3.6038451 -0.6589518 C -3.5850397 0.8355033 -0.2360604 C 1.1454315 2.0312596 -0.2864605 C -4.1691352 0.6637652 1.0243228 C -5.3164988 -0.1339876 1.1022873 C -3.5592834 1.2871835 2.2549466 C -5.8677423 -0.7487290 -0.0271691 H -5.7855575 -0.2826197 2.0727694 C -5.2385168 -0.5573928 -1.2652835 C -7.1013680 -1.6111066 0.0783757 C -4.0913608 0.2291205 -1.3950729 H -5.6432873 -1.0442625 -2.1502022 C -3.3934045 0.3901217 -2.7223189 H -2.5446188 0.9031207 2.4170020 H -4.1598798 1.0618888 3.1394148 H -3.4801099 2.3758365 2.1572072 H -7.4670196 -1.6519491 1.1086217 H -6.8943551 -2.6349803 -0.2589556 H -7.9050718 -1.2172417 -0.5554599 H -3.9559922 -0.1060920 -3.5166622 H -2.3888406 -0.0493147 -2.6816002 H -3.2724854 1.4463635 -2.9879123 C 1.8522310 1.8103992 -1.4738847 C 3.2444671 1.6945338 -1.3850642 C 1.1328974 1.6743918 -2.7927134 C 3.9150671 1.7876434 -0.1612739 H 3.8147173 1.5213519 -2.2954203 C 3.1620180 1.9964216 1.0021144 C 5.4185476 1.6623804 -0.0866547 C 1.7709985 2.1192653 0.9653905 H 3.6682298 2.0603018 1.9633441 C 0.9622297 2.3112346 2.2240851 H 1.6172669 2.3981673 3.0941950 H 0.2874560 1.4608153 2.3807403 H 0.3388115 3.2106707 2.1665083 H 0.4395385 0.8250436 -2.7673642 H 1.8449616 1.5162715 -3.6062117 H 0.5398696 2.5676242 -3.0196840 H 5.8492149 1.4643411 -1.0721687 H 5.7098964 0.8477423 0.5865021 H 5.8676265 2.5828659 0.3049710 Au -0.7662999 -0.8960989 0.0732858 Cl -6.4622960 -5.2178816 -1.1227396 C -1.5979950 -3.7165947 0.1614805 C -0.5571403 -2.9089441 0.3337435 C -3.0389223 -3.4676057 -0.2273622 N -3.5818939 -4.8303892 -0.2533202 H -3.1409050 -3.0003928 -1.2115872 H -3.5811006 -2.8561970 0.5014206 C -2.6670455 -5.7079497 0.0696593 H -4.5852778 -5.0348047 -0.5340516 O -1.4862389 -5.1610059 0.3381629 C -2.8130107 -7.1532668 0.1581888 C -4.0492375 -7.7641024 -0.1191347 C -4.1643345 -9.1474652 -0.0280977 H -4.9115005 -7.1644527 -0.4057249 C -3.0605844 -9.9244991 0.3368781 H -5.1176188 -9.6210247 -0.2422607 C -1.8318088 -9.3172282 0.6125991 H -3.1579875 -11.0042582 0.4062493 C -1.7025729 -7.9349680 0.5247583 H -0.9753511 -9.9214895 0.8956803 H -0.7518177 -7.4579728 0.7369381 H 0.3796675 -3.3946043 0.6169017 5a-E 91 ESCF-TPSS=-2554.2854064817; chem.pot.=0.648652; ESCF-PW6B95=-2556.81728944650; i-freq=None; Gsolv=-37.87465960 C 4.1600230 2.1639397 -1.3954532 C 4.8929598 1.0278283 -1.2562968 N 4.0932813 0.1181071 -0.5707242 H 5.8943402 0.7829258 -1.5721252 C 2.8760804 0.6586979 -0.2755114 N 2.9316902 1.9180890 -0.7937196 H 4.3913942 3.1096087 -1.8589777 Au 1.2536425 -0.0936579 0.7076783 C 4.4354369 -1.2516979 -0.2769094 C 4.4394220 -2.1776169 -1.3291998 C 4.7066245 -3.5151158 -1.0150018 C 4.1466286 -1.7603501 -2.7502475 C 4.9638210 -3.9273333 0.2956721 H 4.6972979 -4.2518836 -1.8155246 C 4.9710942 -2.9621920 1.3106261 C 5.2140606 -5.3811756 0.6190254 C 4.7103238 -1.6145197 1.0506284 H 5.1825774 -3.2646646 2.3344208 C 4.7126536 -0.5947786 2.1622784 H 5.0001816 -1.2339938 -3.1934468 H 3.2876053 -1.0825735 -2.7996690 H 3.9335691 -2.6358325 -3.3684567 H 5.2442321 0.3163530 1.8679689 H 5.1875793 -1.0053517 3.0569439 H 3.6874874 -0.3005450 2.4198549 H 6.1507192 -5.5056207 1.1740693 H 5.2678866 -5.9864378 -0.2902038 H 4.4097353 -5.7819578 1.2481670 C 1.8137779 2.8306212 -0.7224357 C 1.7501809 3.7295211 0.3487793 C 0.6357399 4.5725106 0.4204797 C 2.8245146 3.7519664 1.4073341 C -0.3889040 4.5254782 -0.5315158 H 0.5627923 5.2746866 1.2485228 C -0.2856442 3.5994566 -1.5784271 C 0.8069417 2.7356981 -1.6950193 C -1.5813528 5.4455158 -0.4384900 H -1.0847664 3.5373638 -2.3144189 C 0.8768916 1.7040564 -2.7929798 H -1.5342766 6.2160414 -1.2186685 H -1.6139184 5.9507932 0.5315068 H -2.5177705 4.8919413 -0.5777445 H 3.8082161 3.9736757 0.9778774 H 2.8996716 2.7741256 1.8987063 H 2.6019830 4.5054862 2.1666762 H 0.1060339 1.8917994 -3.5450078 H 0.7236194 0.6948044 -2.3880780 H 1.8533382 1.7093849 -3.2897369 C -0.4532715 -0.7257411 1.6251939 C -1.5752598 -0.0313851 1.4791533 H -0.5286137 -1.6461753 2.2073525 O -2.8428415 -0.4860486 2.0428019 C -3.8056698 0.3090489 1.5888263 N -3.3603616 1.2916726 0.8494755 C -1.8988403 1.2457807 0.7393699 H -1.4570007 2.1377747 1.1968066 H -1.5972912 1.2119399 -0.3105362 C -5.1883043 0.0127432 1.9293666 C -6.2284543 0.8320090 1.4568801 C -7.5461503 0.5094539 1.7640338 H -6.0100552 1.7052075 0.8444729 C -7.8337499 -0.6193543 2.5376800 H -8.3515767 1.1384165 1.3969906 C -6.7986394 -1.4321451 3.0096544 H -8.8653453 -0.8664324 2.7721005 C -5.4766183 -1.1213545 2.7084195 H -7.0230506 -2.3088194 3.6096069 H -4.6688506 -1.7519266 3.0638399 N -0.1248190 -1.9112839 -2.1139666 C -1.1836825 -2.2056526 -1.4578621 O -1.0802502 -3.2377037 -0.5297152 C 0.2546713 -3.6520710 -0.5650540 C 0.7137384 -4.6076183 0.2405795 H 0.0727838 -5.1072101 0.9585356 H 1.7590095 -4.8899910 0.1880624 C 0.9336220 -2.8019716 -1.6159754 H 1.3527760 -3.3953695 -2.4367088 H 1.7454848 -2.2054959 -1.1833310 C -2.5011558 -1.5759196 -1.5708879 C -3.6255880 -2.1295478 -0.9396287 C -4.8695898 -1.5118210 -1.0663242 C -4.9956185 -0.3296375 -1.7973468 H -3.5215832 -3.0352600 -0.3518711 H -5.7363769 -1.9429556 -0.5740828 C -3.8757105 0.2300214 -2.4205619 H -5.9563447 0.1715983 -1.8643728 C -2.6367468 -0.3945302 -2.3202955 H -3.9735706 1.1675061 -2.9579576 H -1.7597849 0.0276724 -2.8004875 Cl -4.8578092 3.4361871 -0.6952105 H -3.9442060 2.0175307 0.3415654 5a-TS4 91 ESCF-TPSS=-2554.2649135455; chem.pot.=0.643366; ESCF-PW6B95=-2556.78082854890; i-freq=-969.59; Gsolv=-46.08957632 H 0.6056981 -3.8286971 0.4237018 N -0.0652039 -4.7909233 0.8324940 C -3.2788614 3.8899946 0.2531126 C -2.5370230 5.0287712 0.2493769 N -1.2137585 4.6400590 0.0643475 H -2.8169841 6.0639062 0.3624889 C -1.1076029 3.2860183 -0.0476879 N -2.3905675 2.8374273 0.0701144 H -4.3388613 3.7299738 0.3694142 Au 0.5362595 2.0924426 -0.2312929 C -0.0821981 5.5326500 0.0073623 C 0.2816617 6.0760625 -1.2305997 C 1.3826515 6.9389438 -1.2599933 C -0.4740510 5.7197406 -2.4866149 C 2.1066254 7.2489144 -0.1033254 H 1.6819348 7.3745075 -2.2112366 C 1.7099043 6.6732126 1.1103588 C 3.3098728 8.1602180 -0.1638516 C 0.6167413 5.8059047 1.1912219 H 2.2656528 6.9013003 2.0177776 C 0.2140861 5.1635116 2.4949523 H -1.5342150 5.9855690 -2.4059651 H -0.4260326 4.6397230 -2.6710181 H -0.0522935 6.2383012 -3.3509829 H 0.8353018 5.5313443 3.3150461 H 0.3261319 4.0739956 2.4354131 H -0.8358589 5.3661757 2.7343187 H 3.2952941 8.7774521 -1.0669890 H 4.2369688 7.5729820 -0.1747556 H 3.3512074 8.8194457 0.7094100 C -2.7381047 1.4371797 -0.0053584 C -2.5842844 0.6392002 1.1364764 C -2.8953907 -0.7197970 1.0219611 C -2.0815931 1.2070955 2.4398556 C -3.3534617 -1.2696591 -0.1794865 H -2.7298345 -1.3613482 1.8847241 C -3.4737079 -0.4380414 -1.2996823 C -3.1640127 0.9237504 -1.2383594 C -3.7236043 -2.7306864 -0.2609929 H -3.8031908 -0.8588467 -2.2480426 C -3.2447315 1.8046533 -2.4608749 H -3.1696517 -3.3160316 0.4787000 H -3.5220465 -3.1400183 -1.2552538 H -4.7928287 -2.8707980 -0.0563117 H -1.1511798 1.7657688 2.2874528 H -1.8811035 0.3977555 3.1462097 H -2.8115896 1.9008400 2.8756226 H -3.5533113 1.2239965 -3.3337497 H -2.2703014 2.2608876 -2.6734572 H -3.9597332 2.6238099 -2.3220131 C 2.1083656 0.8013628 -0.3480770 C 1.9555203 -0.5089428 -0.1644970 H 3.1316265 1.1268482 -0.5549645 O 3.0839753 -1.4183708 -0.2602724 C 2.6002273 -2.6656897 -0.1344037 N 1.3216760 -2.7542411 0.0654357 C 0.7630409 -1.3898750 0.1377908 H 0.3408492 -1.2341289 1.1409953 H -0.0466525 -1.2666195 -0.5898218 C 3.5543231 -3.7718524 -0.2368940 C 3.1023773 -5.0869541 -0.4346585 C 4.0163004 -6.1329063 -0.5189125 H 2.0420223 -5.2903674 -0.5379964 C 5.3864367 -5.8774203 -0.4073585 H 3.6608193 -7.1467747 -0.6768407 C 5.8408409 -4.5700450 -0.2171394 H 6.0978835 -6.6957013 -0.4727029 C 4.9317801 -3.5176857 -0.1352246 H 6.9046827 -4.3695988 -0.1316825 H 5.2807629 -2.5018717 0.0167899 C -1.0148813 -5.4428549 0.2396858 O -1.6525543 -6.3383197 1.0297522 C -1.0587146 -6.2658711 2.3178437 C -1.5041100 -7.0336227 3.3044872 H -2.3197129 -7.7316392 3.1543623 H -1.0469507 -6.9625540 4.2842820 C 0.0241185 -5.2226217 2.2358497 H 1.0216196 -5.6241636 2.4449309 H -0.1562562 -4.3469531 2.8848323 C -1.4688870 -5.3130763 -1.1389312 C -2.5905987 -6.0376477 -1.5756947 C -3.0517082 -5.8790665 -2.8795798 C -2.4017255 -5.0024836 -3.7519812 H -3.1013588 -6.7067794 -0.8920925 H -3.9222713 -6.4352971 -3.2133706 C -1.2796311 -4.2868938 -3.3220131 H -2.7678880 -4.8764048 -4.7667493 C -0.8102613 -4.4405303 -2.0224672 H -0.7719090 -3.6076494 -3.9998185 H 0.0602376 -3.8803506 -1.6964260 Cl -0.5227323 -2.0986593 3.5200040 5a-F 68 ESCF-TPSS=-1576.6502655323; chem.pot.=0.482229; ESCF-PW6B95=-1578.29821085330; i-freq=None; Gsolv=-26.26203413 C -2.3232728 3.0066479 -0.4324036 C -1.0094084 3.3541156 -0.4198090 N -0.2850931 2.1701436 -0.3123370 H -0.5251131 4.3159300 -0.4758584 C -1.1111394 1.0876975 -0.2569610 N -2.3659446 1.6209925 -0.3322740 H -3.2183147 3.6040547 -0.5018181 C -3.5507603 0.7962472 -0.3033041 C 1.1531163 2.0732355 -0.2628218 C -4.1138507 0.4750845 0.9388065 C -5.2217471 -0.3777569 0.9460208 C -3.5113304 0.9933527 2.2204246 C -5.7513082 -0.9081142 -0.2360005 H -5.6679734 -0.6490417 1.9006612 C -5.1606188 -0.5513862 -1.4536169 C -6.8937375 -1.8940868 -0.1936313 C -4.0512075 0.2976394 -1.5130859 H -5.5588424 -0.9586700 -2.3807641 C -3.3824866 0.6280062 -2.8237235 H -2.4906848 0.6101946 2.3427326 H -4.1051652 0.6778482 3.0816274 H -3.4480923 2.0873053 2.2223328 H -7.5441641 -1.7144836 0.6679839 H -6.5037683 -2.9170147 -0.1075613 H -7.4969261 -1.8456956 -1.1054816 H -3.9339395 0.1908755 -3.6596271 H -2.3589436 0.2335288 -2.8383182 H -3.3136370 1.7104735 -2.9795679 C 1.8592382 1.9556047 -1.4661198 C 3.2527887 1.8558848 -1.3913456 C 1.1349302 1.9047778 -2.7883105 C 3.9275129 1.8664699 -0.1654807 H 3.8214836 1.7592677 -2.3140500 C 3.1762452 1.9684098 1.0123441 C 5.4347642 1.7849679 -0.1102848 C 1.7824864 2.0711149 0.9894419 H 3.6854330 1.9602205 1.9740587 C 0.9757558 2.1435775 2.2618256 H 1.6325133 2.1706830 3.1346196 H 0.3175869 1.2703073 2.3480541 H 0.3353452 3.0327590 2.2801618 H 0.4581810 1.0423628 -2.8225035 H 1.8448967 1.8219131 -3.6147485 H 0.5232784 2.8006474 -2.9446855 H 5.8436682 1.3685667 -1.0355898 H 5.7667150 1.1647365 0.7287460 H 5.8698496 2.7830726 0.0280769 Au -0.7273522 -0.9098355 -0.0935475 C -1.5859840 -3.7300505 0.0945665 C -0.5138486 -2.9307637 0.0701452 C -3.0750567 -3.4489047 0.0197352 N -3.7253732 -4.7686112 0.0994312 H -3.3586230 -2.9431012 -0.9111454 H -3.4206626 -2.8071882 0.8392479 C -2.7775319 -5.6280203 0.2009976 O -1.4838714 -5.1519242 0.2099891 C -2.9289958 -7.0854957 0.3106344 C -4.2160656 -7.6483701 0.3006914 C -4.3768549 -9.0270211 0.4037189 H -5.0770627 -6.9930199 0.2116753 C -3.2574637 -9.8590457 0.5179466 H -5.3750037 -9.4560279 0.3954873 C -1.9761245 -9.3040027 0.5284385 H -3.3854124 -10.9350795 0.5985756 C -1.8086193 -7.9227774 0.4252331 H -1.1046327 -9.9466179 0.6170445 H -0.8134417 -7.4908311 0.4331357 H 0.4544041 -3.4346458 0.1440279 5a-TS5 70 ESCF-TPSS=-2037.5031141942; chem.pot.=0.486928; ESCF-PW6B95=-2039.47931101997; i-freq=-506.57; Gsolv=-28.43469947 H 1.4714652 -0.8264639 -1.5660534 C 1.5598583 -1.0556205 -0.0754829 Cl 1.5119352 -0.6661207 -3.0814571 C -2.9331039 3.2739897 0.1217441 C -1.9532587 4.2128253 0.2006610 N -0.7424972 3.5262305 0.2234352 H -1.9983462 5.2896110 0.2350552 C -0.9419665 2.1815225 0.1616764 N -2.2963103 2.0387873 0.0983053 H -4.0064311 3.3654412 0.0743136 C -2.9277020 0.7442918 -0.0140368 C 0.5662330 4.1322622 0.2684906 C -3.3363329 0.0937068 1.1576837 C -3.8895137 -1.1842832 1.0290356 C -3.1422252 0.7350480 2.5088937 C -4.0304226 -1.8040586 -0.2184500 H -4.2038291 -1.7120766 1.9271322 C -3.6143092 -1.1113444 -1.3609239 C -4.5627121 -3.2128783 -0.3248010 C -3.0478217 0.1648623 -1.2850964 H -3.7121740 -1.5824845 -2.3367898 C -2.5296207 0.8624978 -2.5175672 H -3.6693178 1.6933119 2.5786675 H -2.0793191 0.9370910 2.6887808 H -3.5093798 0.0802331 3.3027165 H -5.2286162 -3.4519371 0.5098754 H -3.7324409 -3.9312007 -0.3051482 H -5.1062731 -3.3632096 -1.2626978 H -2.8976082 0.3705920 -3.4213527 H -1.4323842 0.8313902 -2.5346358 H -2.8273267 1.9158333 -2.5444023 C 1.2900674 4.2536659 -0.9248771 C 2.5615651 4.8337552 -0.8503068 C 0.7385884 3.7495056 -2.2354701 C 3.1025563 5.2755459 0.3616181 H 3.1429220 4.9370795 -1.7642441 C 2.3456927 5.1191638 1.5299591 C 4.4659948 5.9235069 0.4108727 C 1.0713454 4.5463388 1.5089829 H 2.7598566 5.4413057 2.4833220 C 0.2769806 4.3488180 2.7765131 H 0.8581869 4.6620831 3.6470882 H 0.0019700 3.2949505 2.9022329 H -0.6551850 4.9253485 2.7602939 H 0.7509849 2.6524496 -2.2611396 H 1.3382374 4.1180200 -3.0714641 H -0.2999137 4.0646237 -2.3831042 H 5.0582212 5.6688717 -0.4728844 H 5.0189778 5.6132953 1.3035443 H 4.3719648 7.0164077 0.4473517 Au 0.3620469 0.6365575 0.0698986 C 0.9624917 -2.2717968 -0.0012809 C -0.4554212 -2.6849732 -0.3114014 N -0.4675955 -4.1461668 -0.1736813 H -0.7437673 -2.3845554 -1.3275012 H -1.1820613 -2.2278268 0.3706254 C 0.7183282 -4.4840247 0.1655687 O 1.6460938 -3.4405851 0.3016857 C 1.2283877 -5.8299116 0.4330112 C 0.3563245 -6.9268180 0.3259325 C 0.8226837 -8.2135316 0.5753163 H -0.6787194 -6.7550511 0.0472073 C 2.1597886 -8.4196442 0.9335258 H 0.1452899 -9.0585056 0.4910527 C 3.0290202 -7.3320682 1.0409264 H 2.5211572 -9.4257019 1.1276204 C 2.5691474 -6.0391605 0.7920811 H 4.0673793 -7.4892805 1.3182442 H 3.2446049 -5.1943996 0.8745167 H 2.6256352 -1.0468666 0.1666128 5a-G 70 ESCF-TPSS=-2037.5301277822; chem.pot.=0.493061; ESCF-PW6B95=-2039.50022240395; i-freq=None; Gsolv=-33.50367559 C -2.1099571 2.4138533 0.0692352 C -0.7732769 2.6546273 0.1020597 N -0.1446833 1.4194525 0.0063960 H -0.2137697 3.5729096 0.1810413 C -1.0600771 0.4128737 -0.0791772 N -2.2676258 1.0381600 -0.0425392 H -2.9573503 3.0791031 0.1124587 C -3.5478105 0.3746703 -0.1514348 C 1.2853302 1.2390355 -0.0936938 C -4.2522878 0.0762770 1.0196042 C -5.5006316 -0.5344364 0.8795163 C -3.6537494 0.3328214 2.3772204 C -6.0264937 -0.8601946 -0.3737410 H -6.0623185 -0.7847075 1.7767571 C -5.2783593 -0.5520396 -1.5161664 C -7.3520308 -1.5745232 -0.4889986 C -4.0293797 0.0696024 -1.4309518 H -5.6746631 -0.7993190 -2.4991552 C -3.2239346 0.3853870 -2.6677071 H -2.8470369 -0.3908179 2.5476501 H -4.4038842 0.1987376 3.1606784 H -3.2350976 1.3413621 2.4626088 H -8.0335976 -1.2802117 0.3153580 H -7.2056015 -2.6599805 -0.4152390 H -7.8344495 -1.3693350 -1.4497337 H -3.8082110 0.1841533 -3.5689959 H -2.3138869 -0.2260581 -2.7051205 H -2.9080233 1.4347067 -2.6858677 C 1.8745158 1.3885899 -1.3579783 C 3.2630065 1.2702838 -1.4411824 C 1.0323552 1.6476221 -2.5824534 C 4.0492116 1.0079429 -0.3119915 H 3.7415244 1.3893322 -2.4113671 C 3.4135452 0.8358692 0.9211549 C 5.5501277 0.9067278 -0.4388447 C 2.0244160 0.9449319 1.0578080 H 4.0095307 0.6080717 1.8019006 C 1.3497371 0.7366149 2.3903510 H 2.0915657 0.5640767 3.1737422 H 0.6797840 -0.1308919 2.3538216 H 0.7397080 1.6024585 2.6712138 H 0.2888921 0.8524248 -2.7146938 H 1.6578558 1.6895601 -3.4772118 H 0.4823972 2.5922453 -2.5013670 H 5.9577999 1.7824116 -0.9564272 H 5.8318085 0.0225424 -1.0231696 H 6.0265655 0.8277664 0.5414274 Au -0.6415390 -1.5611805 -0.1643354 Cl -2.9371641 -3.1218772 1.4267479 C 0.6447522 -3.5102075 0.6151271 C -0.0858317 -3.6675570 -0.5467964 C 0.2888765 -3.7612613 2.0609179 N 1.4683117 -3.3109275 2.8038481 H 0.1290629 -4.8344938 2.2326528 H -0.6403449 -3.2567812 2.3543619 C 2.3582717 -3.0126505 1.9410217 O 1.9702080 -3.1660837 0.5863812 C 3.7235348 -2.5454807 2.1610828 C 4.0994966 -2.1269880 3.4485863 C 5.3975866 -1.6857092 3.6833227 H 3.3656493 -2.1451965 4.2481500 C 6.3333782 -1.6723922 2.6432015 H 5.6823948 -1.3526913 4.6771463 C 5.9628932 -2.0943125 1.3649957 H 7.3476859 -1.3308716 2.8296361 C 4.6594964 -2.5193977 1.1162722 H 6.6877577 -2.0828330 0.5568398 H 4.3671497 -2.8318019 0.1196537 H 0.4370471 -3.6951550 -1.4989457 H -1.0449930 -4.1695100 -0.4598535 5a-C-Cl 69 ESCF-TPSS=-1577.0898874715; chem.pot.=0.495149; ESCF-PW6B95=-1578.70708337949; i-freq=None; Gsolv=-47.31640738 C -2.9946924 1.7196088 -0.6905485 C -2.5336165 1.9185011 -1.9562569 N -1.4188646 1.1081696 -2.1052044 H -2.8861450 2.5547609 -2.7520629 C -1.1769782 0.4091514 -0.9648248 N -2.1508332 0.7932173 -0.0976596 H -3.8321497 2.1461799 -0.1621155 C -2.2219194 0.3403288 1.2742216 C -0.5816943 1.0226041 -3.2806833 C -1.6894911 1.1703540 2.2687470 C -1.7340433 0.7023525 3.5856050 C -1.0582385 2.4971702 1.9306701 C -2.2799591 -0.5437011 3.9074507 H -1.3132440 1.3220156 4.3734516 C -2.8095546 -1.3318404 2.8773564 C -2.2811616 -1.0425936 5.3323969 C -2.7934439 -0.9105946 1.5449865 H -3.2489933 -2.2986017 3.1142677 C -3.3596587 -1.7714377 0.4426781 H -1.7279285 3.1266983 1.3351622 H -0.1389828 2.3429214 1.3530588 H -0.7990696 3.0369737 2.8436202 H -2.0566536 -0.2355461 6.0349980 H -1.5223162 -1.8239203 5.4658383 H -3.2496173 -1.4797485 5.5979080 H -4.0548943 -1.2072327 -0.1884693 H -3.8892146 -2.6305438 0.8607596 H -2.5626682 -2.1464902 -0.2110690 C -0.9644944 0.1590457 -4.3150108 C -0.1247511 0.0812725 -5.4299738 C -2.2185225 -0.6731938 -4.2128959 C 1.0552667 0.8299807 -5.5175296 H -0.3970966 -0.5857634 -6.2449678 C 1.3998983 1.6677961 -4.4500372 C 1.9263662 0.7537921 -6.7483133 C 0.5952842 1.7828765 -3.3122347 H 2.3202858 2.2459104 -4.5002151 C 0.9898961 2.6683382 -2.1559588 H 1.2391404 2.0719320 -1.2699837 H 0.1739858 3.3429055 -1.8731032 H 1.8618361 3.2722758 -2.4183948 H -2.3225208 -1.3201231 -5.0868801 H -3.1127999 -0.0435978 -4.1433497 H -2.1969723 -1.3039513 -3.3160294 H 2.9747765 0.9519066 -6.5051574 H 1.6107384 1.5024210 -7.4862143 H 1.8556284 -0.2287982 -7.2245603 Au 0.2862096 -0.9578289 -0.6808207 C 2.1633171 -2.0160952 -0.1777400 C 1.3858962 -2.8305093 -0.6925446 C 3.2792899 -1.3039293 0.4862359 N 2.9288668 -0.8487025 1.8205259 H 3.5719845 -0.4416676 -0.1184764 H 4.1239578 -1.9954496 0.5534347 C 2.2997770 0.3458473 2.0156296 H 3.1290199 -1.4576960 2.6031115 O 2.0581169 1.1070714 1.0669136 C 1.9390673 0.6813466 3.4266539 C 1.8683345 2.0342798 3.7840299 C 1.5209960 2.3996453 5.0824470 H 2.0885357 2.7875431 3.0341611 C 1.2275222 1.4160873 6.0316771 H 1.4749925 3.4501916 5.3545215 C 1.2833269 0.0663989 5.6775902 H 0.9484189 1.7013373 7.0421347 C 1.6401825 -0.3018426 4.3813073 H 1.0364591 -0.6994506 6.4067932 H 1.6440165 -1.3548029 4.1121521 H 0.9345890 -3.7210223 -1.0888261 5a-TS3-Cl 69 ESCF-TPSS=-1577.0727399836; chem.pot.=0.495928; ESCF-PW6B95=-1578.68635720848; i-freq=-171.06; Gsolv=-48.78804629 O 2.2662031 -3.6994571 0.7159004 C 1.4112661 -1.6531360 0.8508593 C -2.9196431 2.7157208 -0.6798351 C -2.1074472 3.8063089 -0.6499524 N -0.8238930 3.3452331 -0.3773781 H -2.3151675 4.8541667 -0.7956190 C -0.8192380 1.9963352 -0.2373860 N -2.1124253 1.6138667 -0.4271828 H -3.9789451 2.6200188 -0.8563007 C -2.5246484 0.2300463 -0.3533919 C 0.3600504 4.1651172 -0.2531891 C -2.9802684 -0.2680571 0.8753315 C -3.3055902 -1.6280259 0.9393703 C -3.0743036 0.6209941 2.0897993 C -3.1765700 -2.4697008 -0.1731533 H -3.6558783 -2.0381891 1.8841597 C -2.7118146 -1.9259724 -1.3760913 C -3.5469791 -3.9317192 -0.0828268 C -2.3796451 -0.5727252 -1.4937598 H -2.5969401 -2.5699478 -2.2451283 C -1.8503260 -0.0049828 -2.7861578 H -2.0936179 1.0463636 2.3359331 H -3.4324961 0.0567488 2.9535779 H -3.7560150 1.4612198 1.9180602 H -3.3942254 -4.3222728 0.9291196 H -2.9676918 -4.5337298 -0.7904349 H -4.6070708 -4.0759001 -0.3251216 H -1.8983128 -0.7506507 -3.5827232 H -0.8051592 0.3084536 -2.6708538 H -2.4198684 0.8772122 -3.0978221 C 1.1408007 4.3882790 -1.3946387 C 2.2873237 5.1744733 -1.2446220 C 0.7686004 3.7833658 -2.7255801 C 2.6512516 5.7200852 -0.0076086 H 2.9119837 5.3602783 -2.1157667 C 1.8443821 5.4559496 1.1059177 C 3.8763338 6.5934489 0.1189767 C 0.6882156 4.6758646 1.0093437 H 2.1224884 5.8615153 2.0764030 C -0.1608217 4.3712980 2.2185054 H 0.2357745 4.8736332 3.1036589 H -0.1837770 3.2924088 2.4151520 H -1.1974299 4.6954311 2.0722705 H 0.7892438 2.6878421 -2.6748743 H 1.4664067 4.1038193 -3.5024270 H -0.2438782 4.0735512 -3.0280080 H 4.6347335 6.3226479 -0.6217991 H 4.3170003 6.5158785 1.1175257 H 3.6138623 7.6463459 -0.0456543 Au 0.6754091 0.6889816 0.1250296 C 2.1679852 -0.7779786 0.3582184 C 0.2614046 -2.2903088 1.5157811 N 0.0569259 -3.6208749 0.9638390 H -0.6418932 -1.6969897 1.3450615 H 0.4497633 -2.3350769 2.5964349 C 1.1699357 -4.2987170 0.6104607 H -0.8760418 -4.0058681 0.9113471 C 1.0583508 -5.6827851 0.0916403 C -0.1074418 -6.4505437 0.2423807 C -0.1621939 -7.7441523 -0.2710595 H -0.9684882 -6.0647051 0.7813895 C 0.9429722 -8.2795248 -0.9384047 H -1.0638255 -8.3360021 -0.1455159 C 2.1075554 -7.5210358 -1.0858551 H 0.8972121 -9.2881631 -1.3389009 C 2.1682881 -6.2289656 -0.5702211 H 2.9670869 -7.9370034 -1.6029392 H 3.0657484 -5.6286594 -0.6795481 H 3.1856424 -0.6776026 0.0126996 5a-D-Cl 69 ESCF-TPSS=-1577.0984362806; chem.pot.=0.496339; ESCF-PW6B95=-1578.71121757526; i-freq=None; Gsolv=-51.41824544 C -2.3234707 3.0013435 -0.4463591 C -1.0089558 3.3480888 -0.4313745 N -0.2848136 2.1653417 -0.3220047 H -0.5245716 4.3098522 -0.4866105 C -1.1121468 1.0866478 -0.2675956 N -2.3668083 1.6162613 -0.3455671 H -3.2179457 3.5992391 -0.5178165 C -3.5515442 0.7907514 -0.3175867 C 1.1544551 2.0663720 -0.2663502 C -4.1185418 0.4750958 0.9229073 C -5.2324623 -0.3731321 0.9276874 C -3.5234399 0.9985298 2.2057206 C -5.7643835 -0.8972789 -0.2547129 H -5.6856776 -0.6365513 1.8810465 C -5.1617002 -0.5533842 -1.4721912 C -6.9514122 -1.8308406 -0.2257666 C -4.0482751 0.2888221 -1.5295088 H -5.5598052 -0.9585323 -2.4004117 C -3.3749426 0.6163618 -2.8383550 H -2.4953025 0.6361515 2.3271740 H -4.1105695 0.6697410 3.0663470 H -3.4824315 2.0934340 2.2107682 H -7.2961347 -2.0035272 0.7974418 H -6.6966944 -2.8005535 -0.6713827 H -7.7868085 -1.4225514 -0.8060523 H -3.9244522 0.1795215 -3.6754618 H -2.3512464 0.2224113 -2.8510501 H -3.3059965 1.6986370 -2.9941460 C 1.8641048 1.9410968 -1.4659390 C 3.2579487 1.8415782 -1.3837791 C 1.1477048 1.8901465 -2.7925001 C 3.9270746 1.8594452 -0.1557039 H 3.8309967 1.7436564 -2.3034533 C 3.1708318 1.9738413 1.0187469 C 5.4324177 1.7562934 -0.0885087 C 1.7780219 2.0761480 0.9895558 H 3.6761950 1.9796463 1.9824483 C 0.9669741 2.1678841 2.2581443 H 1.6211626 2.2025832 3.1324152 H 0.3040044 1.2993949 2.3551868 H 0.3316663 3.0608407 2.2640017 H 0.4677168 1.0304379 -2.8315195 H 1.8627618 1.8029304 -3.6139086 H 0.5414418 2.7885251 -2.9551435 H 5.8661096 1.6298551 -1.0843280 H 5.7386287 0.9058000 0.5315337 H 5.8646684 2.6578399 0.3616172 Au -0.7315277 -0.9081856 -0.1028411 C -1.6027325 -3.7056791 0.0798699 C -0.5252531 -2.9322876 0.0611936 C -3.0843385 -3.4053451 -0.0020068 N -3.6510742 -4.7583719 0.0872238 H -3.3729110 -2.9312110 -0.9449968 H -3.4415380 -2.7854380 0.8257772 C -2.7147269 -5.6785875 0.1953574 H -4.6431126 -4.9595887 0.0647430 O -1.5022337 -5.1660181 0.1996792 C -2.8989592 -7.1137710 0.3035666 C -4.1894901 -7.6739544 0.3074852 C -4.3417276 -9.0512488 0.4116627 H -5.0730472 -7.0472053 0.2310350 C -3.2154274 -9.8747801 0.5121214 H -5.3367741 -9.4845183 0.4149141 C -1.9321037 -9.3207057 0.5088148 H -3.3397895 -10.9505847 0.5933173 C -1.7676596 -7.9439095 0.4050395 H -1.0603994 -9.9625892 0.5870759 H -0.7749624 -7.5072052 0.4017089 H 0.4349002 -3.4466826 0.1394163 5a-E-Cl 90 ESCF-TPSS=-2093.8570736686; chem.pot.=0.650452; ESCF-PW6B95=-2096.03528729082; i-freq=None; Gsolv=-54.34335182 C -2.4864647 2.0678279 1.9516851 C -2.7875915 3.1921948 1.2495496 N -3.8160158 2.8537852 0.3760484 H -2.3746778 4.1876492 1.2856575 C -4.1670021 1.5459961 0.5130607 N -3.3384197 1.0727300 1.4874509 H -1.7584261 1.8834915 2.7254454 C -3.3888932 -0.2933010 1.9531254 C -4.4448245 3.7513475 -0.5635864 C -2.6153666 -1.2580057 1.2958684 C -2.7016117 -2.5778655 1.7530204 C -1.7514251 -0.8915233 0.1156140 C -3.5336234 -2.9347600 2.8195549 H -2.1064190 -3.3420247 1.2586986 C -4.2982541 -1.9369928 3.4372262 C -3.6310214 -4.3682475 3.2850285 C -4.2446126 -0.6045513 3.0193418 H -4.9538904 -2.2004454 4.2646994 C -5.0958450 0.4589352 3.6660194 H -5.7905327 0.8905297 2.9350853 H -4.4842500 1.2811115 4.0542004 H -5.6769768 0.0399980 4.4907914 H -1.1725291 -1.7546861 -0.2201120 H -1.0586786 -0.0789334 0.3600490 H -2.3731591 -0.5457139 -0.7198565 H -3.6654352 -4.4286896 4.3773445 H -2.7827929 -4.9603765 2.9320431 H -4.5494250 -4.8341936 2.9063736 C -5.5584194 4.4892583 -0.1421528 C -6.1546620 5.3458834 -1.0727026 C -6.1068961 4.3383127 1.2549664 C -5.6689879 5.4670747 -2.3802396 C -4.5631866 4.6962350 -2.7586922 H -7.0231531 5.9266367 -0.7687327 C -6.3113323 6.4247200 -3.3554185 C -3.9317129 3.8257553 -1.8648962 H -4.1840181 4.7681860 -3.7760325 C -2.7602784 2.9747992 -2.2880366 H -6.9604191 5.0028329 1.4080712 H -5.3476476 4.5696957 2.0106778 H -6.4339331 3.3064686 1.4317004 H -3.0108441 1.9095253 -2.2130480 H -1.8882466 3.1469050 -1.6469583 H -2.4787806 3.1922382 -3.3210646 H -6.1987892 6.0756795 -4.3864409 H -5.8405897 7.4139683 -3.2879736 H -7.3772133 6.5517486 -3.1426086 Au -5.5534813 0.4158634 -0.4616858 C -6.8661816 -0.8515449 -1.3758548 C -6.7706348 -2.1596873 -1.1729608 H -7.6607905 -0.5284900 -2.0519710 O -7.6644879 -3.1122266 -1.8358023 C -7.2759664 -4.3366401 -1.5215275 N -6.2568379 -4.3635701 -0.6955381 C -5.8302350 -3.0032933 -0.3402468 H -4.7781754 -2.8497669 -0.5995987 H -5.9458853 -2.8382127 0.7363361 H -5.8017147 -5.2312084 -0.2970907 C -7.9697345 -5.4786087 -2.0950113 C -7.4259393 -6.7709086 -1.9840946 C -8.1032704 -7.8522721 -2.5359657 H -6.4721133 -6.9265964 -1.4889474 C -9.3207849 -7.6543225 -3.1954793 H -7.6810889 -8.8492925 -2.4579352 C -9.8600814 -6.3698995 -3.3107964 H -9.8471591 -8.5023580 -3.6236482 C -9.1884400 -5.2795898 -2.7670162 H -10.8040025 -6.2188300 -3.8250557 H -9.6025230 -4.2804910 -2.8505229 N -4.9378562 -6.5346998 0.4450220 C -3.6644298 -6.6592041 0.5934479 O -3.2505423 -7.5502608 1.5504068 C -4.4167346 -8.0883647 2.1302482 C -5.5809943 -7.4557233 1.4005156 H -6.2468297 -6.9004685 2.0703114 H -6.1892817 -8.1934306 0.8644114 C -4.3461970 -8.9719183 3.1194411 H -3.3932397 -9.3090910 3.5114262 H -5.2580729 -9.3707268 3.5483339 C -2.6129747 -5.9310514 -0.1161997 C -2.9240930 -5.2021044 -1.2760352 C -1.9394268 -4.4572329 -1.9163433 H -3.9286105 -5.2366080 -1.6844045 C -0.6350069 -4.4395773 -1.4118715 H -2.1858622 -3.8948818 -2.8118299 C -0.3162579 -5.1777532 -0.2698647 H 0.1318655 -3.8555690 -1.9123723 C -1.2983464 -5.9250219 0.3777101 H 0.6967279 -5.1682254 0.1206889 H -1.0544960 -6.4901061 1.2709069 5a-TS4-Cl 90 ESCF-TPSS=-2093.8495885223; chem.pot.=0.647855; ESCF-PW6B95=-2096.02283146923; i-freq=-889.83; Gsolv=-55.76557286 N 0.3029433 -4.9410339 0.2425587 H -0.4988262 -4.0173593 0.1374853 C 3.2208345 3.5070653 0.4184432 C 2.5532378 4.6483315 0.1038964 N 1.2067184 4.3104065 0.0127263 H 2.9009846 5.6554364 -0.0621294 C 1.0124426 2.9861335 0.2621761 N 2.2640117 2.5025545 0.5097369 H 4.2690944 3.3162894 0.5841637 C 2.5140857 1.1183287 0.8351721 C 0.1357118 5.2228475 -0.3089448 C 2.7599514 0.2149671 -0.2057463 C 2.9847753 -1.1230992 0.1377827 C 2.7426323 0.6627971 -1.6453376 C 2.9543067 -1.5567310 1.4669007 H 3.1844499 -1.8394921 -0.6555840 C 2.6880208 -0.6194036 2.4731061 C 3.1824629 -3.0077437 1.8193468 C 2.4630159 0.7282869 2.1813192 H 2.6544509 -0.9433790 3.5113609 C 2.1457780 1.7269255 3.2655018 H 1.1442711 2.1483822 3.1157743 H 2.8525455 2.5643144 3.2583572 H 2.1793406 1.2531025 4.2493117 H 3.0283005 -0.1575694 -2.3073999 H 3.4248362 1.5027442 -1.8153752 H 1.7373230 1.0009869 -1.9265526 H 3.8693573 -3.1066780 2.6660307 H 3.5985253 -3.5621265 0.9739245 H 2.2400603 -3.4862504 2.1146022 C -0.5158610 5.8875017 0.7378712 C -1.5557281 6.7594992 0.4007539 C -0.1258649 5.6433616 2.1744107 C -1.9431157 6.9659262 -0.9287416 C -1.2722771 6.2658237 -1.9387359 H -2.0788634 7.2839053 1.1978203 C -3.0476204 7.9385662 -1.2675672 C -0.2261818 5.3830929 -1.6526802 H -1.5731697 6.4033436 -2.9753658 C 0.4700644 4.6058976 -2.7420257 H -0.7229123 6.2635724 2.8470866 H 0.9334148 5.8664417 2.3453491 H -0.2812592 4.5911235 2.4421374 H 0.3302878 3.5278880 -2.5949939 H 1.5497270 4.7942120 -2.7408893 H 0.0727312 4.8762545 -3.7232125 H -3.5654143 7.6463338 -2.1862573 H -2.6380463 8.9447394 -1.4245393 H -3.7806227 8.0038003 -0.4576252 Au -0.6833063 1.8557796 0.2676328 C -2.2824006 0.5876742 0.2721139 C -2.0810647 -0.7275222 0.2564877 H -3.3255115 0.9132369 0.2788046 O -3.1739866 -1.6817187 0.2288495 C -2.6303088 -2.9048143 0.1147370 N -1.3319932 -2.9458164 0.0991547 C -0.8234608 -1.5684906 0.2300312 H -0.1684003 -1.3182301 -0.6114216 H -0.2299740 -1.4728204 1.1471590 C -3.5398202 -4.0468623 0.0213120 C -3.0816689 -5.2774741 -0.4781696 C -3.9469241 -6.3648979 -0.5486070 H -2.0622502 -5.3757045 -0.8373950 C -5.2723815 -6.2341883 -0.1223898 H -3.5915417 -7.3117878 -0.9437829 C -5.7339954 -5.0092433 0.3659887 H -5.9456937 -7.0846948 -0.1779586 C -4.8751916 -3.9147120 0.4351875 H -6.7641931 -4.9061484 0.6931511 H -5.2285866 -2.9627334 0.8171914 C 1.4090377 -5.1030658 -0.4199922 O 2.2110935 -6.0730931 0.0652668 C 1.5758453 -6.6231675 1.2094076 C 0.2559888 -5.9031295 1.3552919 H 0.1613813 -5.3747922 2.3091185 H -0.6050972 -6.5710169 1.2447479 C 2.1619910 -7.5839002 1.9091007 H 3.1331110 -7.9746737 1.6279499 H 1.6638508 -7.9926497 2.7802250 C 1.8719330 -4.3509918 -1.5763286 C 0.9816035 -3.5290674 -2.2893558 C 1.4471944 -2.7706696 -3.3571553 H -0.0694240 -3.4969020 -2.0216313 C 2.7956415 -2.8297782 -3.7235379 H 0.7592829 -2.1363120 -3.9070826 C 3.6795668 -3.6581240 -3.0268009 H 3.1561125 -2.2326765 -4.5559642 C 3.2234288 -4.4225464 -1.9569368 H 4.7251353 -3.7051185 -3.3142883 H 3.9081503 -5.0589229 -1.4068587 5a-F-Cl 90 ESCF-TPSS=-2093.8506606310; chem.pot.=0.650784; ESCF-PW6B95=-2096.02207869943; i-freq=None; Gsolv=-57.11345542 N 0.3414525 -4.9886118 0.2730992 H -0.3875732 -4.1739932 0.1557554 C 3.2389769 3.4845784 0.4289960 C 2.5796946 4.6302620 0.1135095 N 1.2315013 4.3004902 0.0164791 H 2.9342212 5.6355096 -0.0494798 C 1.0275308 2.9768378 0.2631793 N 2.2755132 2.4856541 0.5150188 H 4.2853550 3.2871322 0.5988136 C 2.5185495 1.1000774 0.8390676 C 0.1675677 5.2199829 -0.3080291 C 2.7700582 0.1984506 -0.2018825 C 2.9935349 -1.1401266 0.1406429 C 2.7602869 0.6489585 -1.6406574 C 2.9559176 -1.5758082 1.4687492 H 3.1997420 -1.8546940 -0.6527382 C 2.6824569 -0.6406715 2.4749657 C 3.1857738 -3.0267921 1.8205998 C 2.4589197 0.7074264 2.1841336 H 2.6426652 -0.9665145 3.5124163 C 2.1352194 1.7042396 3.2680416 H 1.1354264 2.1272409 3.1115363 H 2.8431355 2.5407129 3.2675888 H 2.1610137 1.2284209 4.2511363 H 3.0586219 -0.1673454 -2.3021771 H 3.4360874 1.4953336 -1.8038950 H 1.7540809 0.9785644 -1.9287592 H 3.8709329 -3.1254747 2.6687021 H 3.6058307 -3.5794834 0.9758402 H 2.2435974 -3.5067571 2.1145245 C -0.4871096 5.8838708 0.7373571 C -1.5201082 6.7628753 0.3973622 C -0.1079596 5.6310246 2.1752716 C -1.8980051 6.9768548 -0.9336846 C -1.2246637 6.2772066 -1.9423022 H -2.0455429 7.2867041 1.1933084 C -2.9952270 7.9567506 -1.2753314 C -0.1852276 5.3875965 -1.6532483 H -1.5184904 6.4203465 -2.9802051 C 0.5131205 4.6102792 -2.7411524 H -0.7042082 6.2532724 2.8467952 H 0.9520275 5.8447765 2.3535919 H -0.2735088 4.5789215 2.4374370 H 0.3689827 3.5325051 -2.5966909 H 1.5934255 4.7948862 -2.7348916 H 0.1210613 4.8840056 -3.7235394 H -3.5064737 7.6730210 -2.2003266 H -2.5799434 8.9621577 -1.4219145 H -3.7348517 8.0197869 -0.4712334 Au -0.6794179 1.8627461 0.2640714 C -2.2944110 0.6156461 0.2659526 C -2.1128809 -0.7040816 0.2489984 H -3.3328694 0.9566835 0.2721905 O -3.2120347 -1.6413248 0.2208735 C -2.6689030 -2.8756901 0.1053809 N -1.3766835 -2.9400617 0.0908325 C -0.8661424 -1.5621652 0.2237299 H -0.2042753 -1.3135934 -0.6135762 H -0.2720191 -1.4696866 1.1414114 C -3.5971710 -4.0063074 0.0127737 C -3.1496054 -5.2479176 -0.4678087 C -4.0253971 -6.3272698 -0.5361557 H -2.1271485 -5.3591320 -0.8145011 C -5.3541959 -6.1780439 -0.1262379 H -3.6759309 -7.2823801 -0.9170101 C -5.8062644 -4.9425310 0.3432676 H -6.0364442 -7.0215958 -0.1798318 C -4.9352124 -3.8566292 0.4100526 H -6.8388888 -4.8238574 0.6576930 H -5.2827205 -2.8967397 0.7774644 C 1.4420412 -5.1372995 -0.4130285 O 2.2333818 -6.1088606 0.0596168 C 1.6075835 -6.6707745 1.2092296 C 0.2903692 -5.9521700 1.3814530 H 0.2105027 -5.4275657 2.3380909 H -0.5737778 -6.6154592 1.2715191 C 2.2031596 -7.6385978 1.8883656 H 3.1700065 -8.0251700 1.5877949 H 1.7175308 -8.0573537 2.7617472 C 1.8829650 -4.3738093 -1.5645141 C 0.9850539 -3.5271560 -2.2398123 C 1.4346352 -2.7633232 -3.3097676 H -0.0567595 -3.4781298 -1.9390237 C 2.7718509 -2.8402195 -3.7128936 H 0.7436481 -2.1097695 -3.8323548 C 3.6624777 -3.6906058 -3.0511970 H 3.1192686 -2.2379661 -4.5471021 C 3.2239920 -4.4622248 -1.9802927 H 4.6988788 -3.7488774 -3.3677843 H 3.9124783 -5.1164982 -1.4566069 5a-TS5-Cl 90 ESCF-TPSS=-2093.8337391446; chem.pot.=0.646248; ESCF-PW6B95=-2096.00904223104; i-freq=-1356.73; Gsolv=-52.95030795 H -1.1796116 -1.4147840 0.3193188 C -1.2832748 -0.9124641 -0.9686823 C 3.0695488 2.9318644 1.3521241 C 3.8938159 2.5392028 0.3443709 N 3.2033768 1.5779348 -0.3878120 H 4.8912222 2.8500712 0.0776772 C 1.9696465 1.3608666 0.1391351 N 1.8970474 2.2000858 1.2105428 H 3.2032611 3.6523890 2.1429933 C 0.7374311 2.2296757 2.0713374 C 3.7190882 0.8388455 -1.5159346 C 0.6909348 1.3385344 3.1517338 C -0.4749530 1.3184257 3.9228615 C 1.8406580 0.4073092 3.4411836 C -1.5675280 2.1429141 3.6287507 H -0.5373458 0.6280863 4.7609167 C -1.4746860 3.0153111 2.5372015 C -2.8155161 2.0985156 4.4775621 C -0.3280603 3.0769406 1.7392940 H -2.3200799 3.6535935 2.2888816 C -0.2537397 3.9827639 0.5362005 H -1.1744092 4.5609891 0.4302481 H -0.1026434 3.3973800 -0.3795090 H 0.5877790 4.6802926 0.6125982 H 2.0553909 -0.2226206 2.5701002 H 1.6079517 -0.2419191 4.2882526 H 2.7576588 0.9612370 3.6710283 H -2.9203697 1.1298822 4.9760755 H -3.7111121 2.2827110 3.8758731 H -2.7789708 2.8691879 5.2576498 C 3.3294694 1.2150886 -2.8073741 C 3.8154530 0.4510550 -3.8734986 C 2.4059572 2.3853777 -3.0378143 C 4.6563938 -0.6494477 -3.6711058 C 5.0143528 -0.9873211 -2.3604250 H 3.5252812 0.7227795 -4.8863469 C 5.1870435 -1.4406253 -4.8428105 C 4.5578060 -0.2546521 -1.2615049 H 5.6584983 -1.8467464 -2.1860345 C 4.9303012 -0.6363815 0.1489434 H 2.7563925 3.2804741 -2.5121981 H 1.3988808 2.1638827 -2.6628006 H 2.3325608 2.6135667 -4.1037820 H 5.5399720 -1.5423437 0.1538911 H 4.0345154 -0.8224023 0.7518670 H 5.4964701 0.1607055 0.6438531 H 4.4937954 -1.4100117 -5.6888364 H 5.3604320 -2.4859883 -4.5690942 H 6.1441659 -1.0258089 -5.1840611 Au 0.4359051 0.1770614 -0.4437940 C -2.4588055 -0.2236173 -1.0228944 H -1.2378788 -1.7664382 -1.6506226 O -3.5180727 -0.6215241 -1.7990214 C -4.5918007 0.2445713 -1.4890156 N -4.3302190 1.1659062 -0.6433806 C -2.9172028 1.0153420 -0.2897870 H -2.7779907 0.9437676 0.7947735 H -2.3528499 1.8973584 -0.6167779 C -5.8519242 -0.0380932 -2.1708132 C -6.9603707 0.7927067 -1.9301075 C -8.1713111 0.5341225 -2.5631157 H -6.8590374 1.6311280 -1.2482017 C -8.2888046 -0.5506637 -3.4395628 H -9.0260654 1.1771961 -2.3751746 C -7.1890851 -1.3764985 -3.6820285 H -9.2364300 -0.7498809 -3.9319233 C -5.9712848 -1.1249794 -3.0518316 H -7.2786475 -2.2182107 -4.3623664 H -5.1177515 -1.7675329 -3.2391474 N -1.1740084 -1.9836176 1.5557782 C -0.1617694 -2.5037286 2.1749411 O -0.3089260 -2.6018323 3.5242876 C -1.5895379 -2.0965524 3.8442824 C -2.2017271 -1.6258645 2.5458751 H -2.3612496 -0.5414269 2.5427024 H -3.1504721 -2.1190544 2.3143457 C -2.0293161 -2.0971362 5.0957944 H -1.4231253 -2.4807126 5.9083704 H -3.0156056 -1.7071160 5.3175889 C 1.0890520 -2.9780643 1.6015655 C 1.2042378 -3.1551586 0.2115796 C 2.4091244 -3.5852189 -0.3343898 H 0.3490432 -2.9857187 -0.4312002 C 3.4990271 -3.8511336 0.4980522 H 2.4959348 -3.7178547 -1.4081407 C 3.3865959 -3.6836295 1.8811472 H 4.4375705 -4.1893030 0.0687583 C 2.1874881 -3.2480582 2.4365882 H 4.2355922 -3.8879621 2.5260912 H 2.0987642 -3.1094768 3.5086315 5a-G-Cl 69 ESCF-TPSS=-1577.1150688901; chem.pot.=0.495593; ESCF-PW6B95=-1578.73204054135; i-freq=None; Gsolv=-47.19849039 C -2.8054716 2.2793453 0.0015783 C -1.4604637 2.0787188 0.0223445 N -1.2620103 0.7082587 0.1424666 H -0.6346664 2.7692880 -0.0367170 C -2.4508680 0.0568648 0.1975550 N -3.3974378 1.0273320 0.1123992 H -3.3914770 3.1807073 -0.0791688 C -4.8168507 0.7503091 0.1169790 C -5.4605310 0.5597257 -1.1139467 C -6.8286252 0.2794285 -1.0864333 C -7.5395285 0.1883017 0.1165140 C -6.8517798 0.3832016 1.3185320 C -5.4807705 0.6588313 1.3471751 C -4.7416600 0.8228297 2.6517275 C -4.6997322 0.6414353 -2.4140441 H -7.3496621 0.1229915 -2.0286672 C -9.0088922 -0.1528144 0.1095926 H -7.3895803 0.3069109 2.2605525 H -9.5328134 0.3676739 -0.6985700 H -9.4828115 0.1056860 1.0605216 H -9.1431446 -1.2295711 -0.0511399 H -4.0086754 0.0171698 2.7853149 H -5.4373816 0.7924585 3.4931252 H -4.1912756 1.7694008 2.6877665 H -3.8255869 -0.0200960 -2.4006219 H -4.3327834 1.6581045 -2.5978357 H -5.3386888 0.3520537 -3.2514153 C 0.0171787 0.0376257 0.2043086 C 0.5905809 -0.4167054 -0.9893536 C 1.8253897 -1.0688522 -0.9011806 C -0.1040701 -0.2219409 -2.3142012 C 2.4680085 -1.2686631 0.3253132 H 2.2932149 -1.4288436 -1.8149107 C 1.8493297 -0.8000726 1.4921049 C 3.7915094 -1.9918428 0.3987429 C 0.6171570 -0.1427368 1.4587590 H 2.3357606 -0.9513270 2.4535057 C -0.0504745 0.3461453 2.7201015 H -1.0704587 -0.7404233 -2.3279748 H 0.5070061 -0.6143783 -3.1300823 H -0.3030740 0.8378934 -2.5093200 H 0.5313294 0.0592443 3.5989110 H -1.0578734 -0.0752888 2.8195221 H -0.1554525 1.4373298 2.7178853 H 4.2362929 -2.1071699 -0.5935561 H 3.6605363 -2.9922611 0.8295336 H 4.4992202 -1.4529647 1.0377699 Au -2.8080656 -1.9213348 0.4101567 C -3.0303845 -4.0766459 0.7112430 C -4.3760281 -3.7583978 0.8069821 H -2.4788748 -4.3092738 1.6187239 H -2.6946774 -4.5415910 -0.2117790 O -4.9568376 -3.4768432 2.0005862 C -6.3278285 -3.1903239 1.7181144 N -6.6717363 -3.3459440 0.5024962 C -5.4834280 -3.7837803 -0.2287885 H -5.2904834 -3.1356198 -1.0878882 H -5.6186122 -4.8055567 -0.6072567 C -7.1141388 -2.7336619 2.8556877 C -6.4909037 -2.3383600 4.0500961 C -7.2595541 -1.8324010 5.0963767 H -5.4133823 -2.4104148 4.1501507 C -8.6456820 -1.7264399 4.9612362 H -6.7754884 -1.5182103 6.0162008 C -9.2689408 -2.1333207 3.7761719 H -9.2417137 -1.3305742 5.7785027 C -8.5096376 -2.6355735 2.7256207 H -10.3473390 -2.0572227 3.6740194 H -8.9811994 -2.9507616 1.8009921