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-2.8022378545 H -1.4309086426 -0.8330261815 -2.7826440613 H -1.8963312852 0.8753374963 -2.8291187034 H -2.8374913458 -0.3239973612 -3.7305313646 H 0.0107340456 -0.3271784351 -1.4239455282 H -0.3941267497 -0.4069743924 1.9660095926 H 0.4017580945 -0.3874421063 1.9689461559 O 0.0066428529 -2.3958957112 0.3927659493 H 0.0663519727 -2.8019598498 -0.4794358175 73 Mol 14 Formic acid Ir 3.4073829126 0.8075561515 0.1754161651 C 1.4021921940 0.8850898289 -0.0609620544 C 0.7146684315 2.0934157023 -0.2114335107 C -0.6578616617 2.1677088638 -0.4395627615 C -1.3812136671 0.9779980590 -0.5484279541 C -0.7374352906 -0.2576372037 -0.4481462724 C 0.6367859276 -0.2753956872 -0.2202127820 H -1.1371579729 3.1360705954 -0.5403762890 H -2.4522758081 1.0136836080 -0.7248808985 H -1.2794748482 -1.1918229251 -0.5543789405 P 3.0894285397 3.1279925455 0.0209125004 P 2.9014610310 -1.4767252766 0.2078057365 C 2.8506268068 -2.3460031926 1.9042305702 C 3.5938279141 -2.6328343054 -1.1332604645 C 3.2934560048 4.2802639452 1.5245774478 C 3.7554497341 3.9314168880 -1.5721011600 H 3.4117902811 0.8516622350 1.8978300042 C 2.9309445144 3.3485391434 -2.7426986938 H 2.9454203673 2.2569518070 -2.7486610008 H 1.8901125148 3.6804898242 -2.7008092500 H 3.3647716756 3.7034765901 -3.6855082029 C 3.6549908756 5.4662246046 -1.6535014792 H 2.6311891759 5.8208119829 -1.5089914742 H 4.3080357138 5.9712633709 -0.9369743850 H 3.9737103291 5.7820999611 -2.6547366152 C 5.2325713359 3.5079199823 -1.7272974034 H 5.6145986308 3.8825417394 -2.6850305664 H 5.8683194503 3.9255090945 -0.9385093905 H 5.3419153124 2.4210207404 -1.7154097226 C 2.5470035496 5.6254557274 1.3571160110 H 3.0444357944 6.3120802422 0.6737396939 H 1.5205922885 5.4728286407 1.0143118255 H 2.5014381853 6.1199861417 2.3351565615 C 2.6485037846 3.5679126313 2.7357119419 H 1.5847756698 3.3765600460 2.5659326736 H 3.1263785571 2.6154538407 2.9634915823 H 2.7373579069 4.2211894304 3.6121409107 C 4.7861401551 4.5291872074 1.8139208696 H 4.8822637041 5.1364316389 2.7225257742 H 5.3298894405 3.5960435356 1.9887880329 H 5.2830905333 5.0747141323 1.0056150841 C 3.7171525657 -1.8113108736 -2.4362224142 H 2.7570445810 -1.3833520204 -2.7383015710 H 4.4314339407 -0.9928771156 -2.3357524902 H 4.0580312891 -2.4797641362 -3.2366894634 C 2.6690654658 -3.8335996056 -1.4328368408 H 1.6526362951 -3.5026812343 -1.6595921369 H 3.0565013407 -4.3615144391 -2.3129801072 H 2.6204659211 -4.5550989308 -0.6177724787 C 5.0017129129 -3.1157130885 -0.7283118556 H 5.4607643784 -3.6382955855 -1.5764344674 H 5.6578169105 -2.2780464006 -0.4675125235 H 4.9790798063 -3.8161724474 0.1110574882 C 2.3980684756 -3.8182271772 1.8403148260 H 1.4603816017 -3.9327646718 1.2900605215 H 3.1522495773 -4.4716787145 1.3939814020 H 2.2271987336 -4.1772340394 2.8629664745 C 1.8134827924 -1.5754437327 2.7552184969 H 0.8021555803 -1.6950590467 2.3584533017 H 1.8271592332 -1.9818561576 3.7739545208 H 2.0409187057 -0.5086913524 2.8079212048 C 4.2247421270 -2.2634016761 2.5986718069 H 4.1485760114 -2.7219779924 3.5923480008 H 5.0076429061 -2.7988288999 2.0542966867 H 4.5463287025 -1.2300291057 2.7381599012 H 3.4491751882 0.7531614594 -1.4473703119 O 1.4419901481 3.2810422354 -0.1550352979 O 1.2833434385 -1.5106560818 -0.1753218374 O 5.6866835191 0.6318613002 0.1329105148 C 6.3130193746 0.7828304522 1.1871518757 O 5.7762299544 1.0215762053 2.3485793174 H 7.4076640614 0.7219018027 1.2030917209 H 4.7412952984 1.0028821066 2.1906733563 74 Mol 14 Carbonic Acid Ir 3.40490 0.80590 0.16510 C 1.40050 0.88430 -0.06440 C 0.71540 2.09280 -0.22900 C -0.65760 2.16660 -0.45460 C -1.38360 0.97700 -0.54640 C -0.74230 -0.25870 -0.43200 C 0.63250 -0.27670 -0.20730 H -1.13540 3.13460 -0.56650 H -2.45510 1.01270 -0.72050 H -1.28660 -1.19290 -0.52500 P 3.09090 3.12590 0.01050 P 2.89930 -1.47860 0.21330 C 2.87140 -2.34530 1.91210 C 3.57350 -2.63910 -1.13360 C 3.27210 4.27020 1.52230 C 3.78300 3.93870 -1.56760 H 3.44850 0.85040 1.88920 C 2.97670 3.36300 -2.75430 H 2.99210 2.27150 -2.76700 H 1.93490 3.69310 -2.72520 H 3.42360 3.72470 -3.68850 C 3.68620 5.47390 -1.64290 H 2.66070 5.82900 -1.51280 H 4.32820 5.97420 -0.91330 H 4.02100 5.79440 -2.63740 C 5.26150 3.51290 -1.70160 H 5.65950 3.89100 -2.65150 H 5.88520 3.92540 -0.90050 H 5.36640 2.42550 -1.69270 C 2.53070 5.61740 1.35020 H 3.04130 6.30780 0.68030 H 1.51030 5.46870 0.98830 H 2.46850 6.10580 2.33040 C 2.60600 3.55150 2.71830 H 1.54380 3.36690 2.53150 H 3.07650 2.59510 2.94530 H 2.68500 4.19760 3.60100 C 4.76050 4.51330 1.83670 H 4.84420 5.11300 2.75150 H 5.30000 3.57790 2.01280 H 5.27080 5.06460 1.04070 C 3.67250 -1.82250 -2.44150 H 2.70580 -1.39980 -2.72980 H 4.38380 -0.99980 -2.35520 H 4.00370 -2.49200 -3.24520 C 2.64930 -3.84460 -1.41460 H 1.62780 -3.51850 -1.62510 H 3.02400 -4.37330 -2.29990 H 2.61750 -4.56410 -0.59700 C 4.98910 -3.11480 -0.74810 H 5.43970 -3.63640 -1.60150 H 5.64340 -2.27300 -0.49580 H 4.98170 -3.81370 0.09280 C 2.41690 -3.81710 1.85900 H 1.47130 -3.93290 1.32260 H 3.16440 -4.47240 1.40400 H 2.26070 -4.17300 2.88500 C 1.84670 -1.57070 2.77460 H 0.83020 -1.68910 2.39070 H 1.87240 -1.97480 3.79400 H 2.07700 -0.50440 2.82210 C 4.25570 -2.26190 2.58590 H 4.19180 -2.70840 3.58580 H 5.02760 -2.80830 2.03670 H 4.58600 -1.22930 2.70890 H 3.42190 0.75000 -1.45770 O 1.44610 3.27910 -0.19080 O 1.27650 -1.51280 -0.15020 O 5.68920 0.63500 0.12740 C 6.32590 0.80000 1.17980 O 5.80550 1.03350 2.34880 O 7.65920 0.75180 1.20040 H 7.94390 0.58710 0.28790 H 4.77750 1.00230 2.19770 73 Mol 14 bicarbonate Ir 3.3892753062 0.7926704946 0.1942671859 C 1.3882549536 0.8872332737 -0.0947759135 C 0.7248835741 2.0995576943 -0.3189878908 C -0.6443774882 2.1873678516 -0.5697872604 C -1.3919951931 1.0064211893 -0.6182013552 C -0.7747565450 -0.2345042481 -0.4319210548 C 0.5973539261 -0.2652708203 -0.1847373704 H -1.1058315238 3.1576505815 -0.7290097970 H -2.4611481417 1.0528855888 -0.8102302451 H -1.3372158533 -1.1621967424 -0.4848818536 P 3.1160991729 3.0830800932 0.0105933758 P 2.8717941140 -1.4589009840 0.2408403595 C 2.9530631978 -2.3450152001 1.9301801828 C 3.4715252251 -2.6065062510 -1.1541557978 C 3.2214307976 4.2424627245 1.5218378467 C 3.9096433013 3.8953277263 -1.5230640918 H 3.2969251865 0.8319695585 1.8821446153 C 3.1784456372 3.3204698696 -2.7572857766 H 3.1962346101 2.2288951883 -2.7589650621 H 2.1358692850 3.6505296933 -2.7924243298 H 3.6843228935 3.6792355335 -3.6633376478 C 3.8276275199 5.4303036103 -1.6143001114 H 2.7975008284 5.7942031779 -1.5534942046 H 4.4234579471 5.9291503117 -0.8452334395 H 4.2314650830 5.7449832629 -2.5862319193 C 5.3902523256 3.4552527540 -1.5511851410 H 5.8354960144 3.7537408175 -2.5100734702 H 5.9729198986 3.9354116448 -0.7579070141 H 5.4992430750 2.3739486096 -1.4301172015 C 2.5052563937 5.5964063587 1.3123184316 H 3.0510657427 6.2756061779 0.6577823660 H 1.4997871572 5.4546359088 0.9062899351 H 2.4069176839 6.0955364117 2.2855770131 C 2.4874062189 3.5304341112 2.6806564129 H 1.4315152780 3.3662736670 2.4424660583 H 2.9307640958 2.5618561949 2.9112887216 H 2.5393206765 4.1682017877 3.5729165585 C 4.6954034511 4.4604238186 1.9147838192 H 4.7396829110 5.0448191479 2.8436069014 H 5.2161634067 3.5142897205 2.0921195499 H 5.2476398858 5.0210690019 1.1532263945 C 3.3274670372 -1.8235332781 -2.4790680613 H 2.2923673186 -1.5123965010 -2.6534731006 H 3.9501143669 -0.9291985161 -2.4869000226 H 3.6298419649 -2.4803768610 -3.3058623989 C 2.6475904265 -3.9030865960 -1.3102761699 H 1.5763843748 -3.6859269343 -1.3591397361 H 2.9335000623 -4.3931703180 -2.2505864036 H 2.8172362826 -4.6222422976 -0.5093369823 C 4.9660523426 -2.9095514965 -0.9241167936 H 5.3832651805 -3.3927799677 -1.8175073415 H 5.5321594571 -1.9897700527 -0.7388816901 H 5.1241802157 -3.5914267756 -0.0820920008 C 2.5892414530 -3.8419500913 1.9129850913 H 1.6316724338 -4.0284641218 1.4179701451 H 3.3592881619 -4.4530208671 1.4342286203 H 2.5005563615 -4.1944488095 2.9495439544 C 1.9285202783 -1.6303877610 2.8412310466 H 0.9033120663 -1.8089495744 2.5044479010 H 2.0290744864 -2.0265598011 3.8602377632 H 2.1029391441 -0.5527467801 2.8685943116 C 4.3660193043 -2.1719471644 2.5257108165 H 4.3781216017 -2.5915773670 3.5406725343 H 5.1296178701 -2.6986849930 1.9458880099 H 4.6611634765 -1.1234347068 2.5904536876 H 3.5581321855 0.7461485082 -1.4406259727 O 1.4768770722 3.2735577613 -0.3010915940 O 1.2203543792 -1.5073475993 -0.0430503770 O 5.5870022187 0.5644348803 0.1950308375 C 6.4128452639 0.7928546883 1.1721933997 O 5.8316417032 1.1550112901 2.3784263207 O 7.6344325649 0.7153253598 1.1186760949 H 4.8613236730 1.1161558323 2.2221023460 74 TS 9 Carbonic Acid Ir 3.42260 0.80410 0.19240 C 1.41180 0.88730 -0.04620 C 0.73200 2.09850 -0.20660 C -0.64170 2.17680 -0.42840 C -1.36910 0.98820 -0.52360 C -0.73160 -0.25040 -0.41910 C 0.64390 -0.27210 -0.19780 H -1.11900 3.14550 -0.53490 H -2.44100 1.02710 -0.69430 H -1.27930 -1.18210 -0.51740 P 3.11500 3.13050 0.01150 P 2.91220 -1.48370 0.20830 C 2.89590 -2.36770 1.89460 C 3.59280 -2.60650 -1.16190 C 3.33130 4.29050 1.50270 C 3.78890 3.90060 -1.59170 H 3.40410 0.85330 1.97430 C 2.96860 3.29670 -2.75510 H 2.99030 2.20520 -2.75220 H 1.92470 3.61970 -2.71740 H 3.39910 3.64370 -3.70230 C 3.68630 5.43360 -1.69930 H 2.66090 5.78830 -1.56600 H 4.33420 5.95020 -0.98660 H 4.01030 5.73400 -2.70350 C 5.26730 3.47430 -1.73010 H 5.64830 3.81430 -2.70110 H 5.89980 3.92270 -0.95670 H 5.38230 2.38930 -1.67370 C 2.58110 5.63190 1.32620 H 3.05880 6.30190 0.61320 H 1.54510 5.47330 1.01680 H 2.56540 6.14780 2.29380 C 2.69810 3.58570 2.72500 H 1.64910 3.33100 2.54740 H 3.22970 2.67700 3.00260 H 2.73560 4.27270 3.57830 C 4.82680 4.53690 1.78020 H 4.92810 5.15190 2.68290 H 5.36490 3.60210 1.96320 H 5.32080 5.07510 0.96540 C 3.68100 -1.76140 -2.45340 H 2.71200 -1.33400 -2.72790 H 4.39680 -0.94330 -2.35600 H 4.00690 -2.41340 -3.27320 C 2.67910 -3.81500 -1.46300 H 1.65470 -3.49510 -1.66940 H 3.05950 -4.32650 -2.35570 H 2.65360 -4.54700 -0.65630 C 5.01490 -3.07220 -0.78680 H 5.47090 -3.56800 -1.65240 H 5.65700 -2.22760 -0.51440 H 5.01570 -3.79110 0.03700 C 2.45820 -3.84410 1.82000 H 1.51150 -3.96380 1.28640 H 3.21210 -4.48190 1.35140 H 2.31210 -4.21760 2.84120 C 1.86070 -1.61990 2.76940 H 0.84620 -1.74160 2.38150 H 1.88980 -2.04300 3.78080 H 2.07440 -0.55170 2.84470 C 4.28260 -2.27780 2.56490 H 4.22530 -2.74220 3.55700 H 5.05580 -2.80990 2.00410 H 4.61030 -1.24630 2.70470 H 3.43420 0.74520 -1.39910 O 1.46660 3.28320 -0.16730 O 1.28810 -1.50940 -0.15290 O 5.65710 0.64170 0.21690 C 6.21680 0.81700 1.33620 O 5.62760 1.03480 2.43950 O 7.56120 0.77300 1.38470 H 7.85870 0.61150 0.47610 H 4.38070 0.95110 2.13520 73 TS 9 Formic Acid Ir 3.4224202809 0.8058253330 0.2202927760 C 1.4159224814 0.8892142532 -0.0543753851 C 0.7329633051 2.1019122862 -0.1854160593 C -0.6379400724 2.1823854996 -0.4224976531 C -1.3599946024 0.9946207863 -0.5605848397 C -0.7193472947 -0.2443873390 -0.4822139363 C 0.6533725382 -0.2678565121 -0.2443281880 H -1.1173597897 3.1521572396 -0.5071194630 H -2.4297137345 1.0349684332 -0.7440506305 H -1.2628595178 -1.1746469801 -0.6117578784 P 3.1163036143 3.1303947285 0.0245280263 P 2.9150649816 -1.4821893626 0.1860497392 C 2.8562418755 -2.3942992879 1.8570014483 C 3.6281118424 -2.5863824679 -1.1851404151 C 3.3883273788 4.3232647669 1.4801940475 C 3.7391871450 3.8690019517 -1.6145152600 H 3.3298950617 0.8608131574 1.9884960676 C 2.8840525054 3.2422704814 -2.7403681561 H 2.9078211807 2.1511773134 -2.7176016638 H 1.8415063846 3.5657295314 -2.6775567756 H 3.2851393081 3.5721461646 -3.7062967199 C 3.6261408258 5.3996074330 -1.7487743293 H 2.6025947324 5.7516230442 -1.5949010790 H 4.2903568116 5.9341992247 -1.0650245907 H 3.9208197491 5.6815079813 -2.7672542863 C 5.2140735314 3.4456605606 -1.7934733892 H 5.5596590108 3.7645039571 -2.7846026771 H 5.8714679085 3.9136475541 -1.0532621797 H 5.3367920420 2.3627492049 -1.7175525956 C 2.6098371432 5.6498553866 1.3142023721 H 3.0273572375 6.3023237411 0.5490114865 H 1.5579070864 5.4683238926 1.0806288132 H 2.6526038234 6.1961263795 2.2642994690 C 2.8325262443 3.6365085118 2.7489518346 H 1.7877738011 3.3370174504 2.6241990872 H 3.4103510378 2.7576502057 3.0310131799 H 2.8795340501 4.3516031424 3.5786972117 C 4.8919842283 4.5987025873 1.6760400246 H 5.0292893612 5.2250441979 2.5660686996 H 5.4547447981 3.6750206608 1.8403117298 H 5.3347152176 5.1339947438 0.8308490345 C 3.7366262722 -1.7276873242 -2.4660069845 H 2.7716477954 -1.2989568944 -2.7520397758 H 4.4496851491 -0.9101837715 -2.3491682764 H 4.0767881639 -2.3713530068 -3.2865922211 C 2.7253053834 -3.7948365764 -1.5179503548 H 1.7027273845 -3.4769790116 -1.7360034258 H 3.1223831455 -4.2907100149 -2.4121727415 H 2.6910926336 -4.5394116166 -0.7233688074 C 5.0448778014 -3.0503799728 -0.7887559972 H 5.5169632633 -3.5391588215 -1.6497358755 H 5.6807986394 -2.2062792671 -0.5007698025 H 5.0334141662 -3.7753785798 0.0298352155 C 2.4303702315 -3.8719622420 1.7498993449 H 1.4995200510 -3.9898532857 1.1887717589 H 3.2008620329 -4.4985795486 1.2932980595 H 2.2585527343 -4.2606943953 2.7613512256 C 1.7948022662 -1.6646074677 2.7149094717 H 0.7909403243 -1.7884548299 2.3007338579 H 1.8018629988 -2.0995755153 3.7217492853 H 1.9998999357 -0.5959165846 2.8063874272 C 4.2235922089 -2.3061562047 2.5656282523 H 4.1474311079 -2.7998289169 3.5422662172 H 5.0191525955 -2.8102616424 2.0098602525 H 4.5299994318 -1.2739564269 2.7427598277 H 3.5063796498 0.7491847535 -1.3732374153 O 1.4631770113 3.2872963213 -0.0987908442 O 1.3008875576 -1.5039634650 -0.2185761350 O 5.6580590358 0.6482007702 0.3011857224 C 6.1778722591 0.8048827871 1.4323946274 O 5.5446137579 1.0229965188 2.5176847895 H 7.2738419216 0.7499002986 1.5071050019 H 4.3337372390 0.9532012810 2.1900864197 74 Mol 15 Carbonic Acid Ir 3.4042231778 0.8051056644 0.3125498694 C 1.4196657371 0.9115846490 -0.1273955042 C 0.7901354559 2.1341994380 -0.3736476833 C -0.5694829523 2.2351051899 -0.6643443750 C -1.3258889981 1.0603057924 -0.7112554334 C -0.7403558809 -0.1876870490 -0.4785515923 C 0.6229256269 -0.2342467228 -0.1922301480 H -1.0176389569 3.2060119430 -0.8485910968 H -2.3870057639 1.1178465092 -0.9361209068 H -1.3212442184 -1.1033368803 -0.5182926736 P 3.1973976552 3.1126685996 -0.0933450762 P 2.8771117616 -1.4854333423 0.2251721124 C 3.0380826866 -2.6041003730 1.7460535859 C 3.4577444559 -2.3642719701 -1.3541156396 C 3.4913686742 4.3943691244 1.2716513111 C 3.9123480889 3.6861644192 -1.7563968851 H 2.7632734152 0.9636446862 2.0404066955 C 3.1285226909 2.9465566980 -2.8664465098 H 3.1900479746 1.8615750843 -2.7664477733 H 2.0729564329 3.2312622373 -2.8739268087 H 3.5609623753 3.2200008811 -3.8363279192 C 3.7732131603 5.1965973487 -2.0311993445 H 2.7327033684 5.5281372657 -1.9687171928 H 4.3789145332 5.8081994760 -1.3586560191 H 4.1223530317 5.3991236474 -3.0512688052 C 5.3997681264 3.2714022008 -1.8160588462 H 5.7773591661 3.4452412556 -2.8311850516 H 6.0203488219 3.8570369172 -1.1323544920 H 5.5419973039 2.2157939349 -1.5708827645 C 2.6633864461 5.6811934974 1.0595796218 H 2.9658272005 6.2491325663 0.1800640467 H 1.5977957031 5.4560592108 0.9723218550 H 2.8022334606 6.3307577726 1.9323702691 C 3.0423172194 3.7614832369 2.6088046737 H 2.0187278977 3.3758577174 2.5594198690 H 3.7131061894 2.9591761752 2.9212510342 H 3.0642737803 4.5371040825 3.3834168057 C 4.9966057230 4.7165530596 1.3758185234 H 5.1679053133 5.3258790159 2.2713850962 H 5.6008315167 3.8095373051 1.4776486391 H 5.3668060230 5.2854034992 0.5190646020 C 2.7475197595 -1.6772235711 -2.5444178391 H 1.6639858962 -1.8169892197 -2.5035987440 H 2.9531178587 -0.6064831575 -2.5900895652 H 3.1132593412 -2.1303479400 -3.4735931893 C 3.1072866134 -3.8641900929 -1.4207955407 H 2.0341627486 -4.0379270798 -1.2997505646 H 3.3929700581 -4.2458498807 -2.4088162811 H 3.6462444072 -4.4595584892 -0.6802904734 C 4.9852438363 -2.1721641698 -1.4877208194 H 5.3042562288 -2.5311312626 -2.4739417541 H 5.2772907238 -1.1234079274 -1.3911974446 H 5.5410415296 -2.7414528434 -0.7377692889 C 2.0387398929 -3.7819851613 1.7214072682 H 1.0106414225 -3.4266956705 1.6184126303 H 2.2346859524 -4.4975076749 0.9231260757 H 2.1167531102 -4.3230048954 2.6723011723 C 2.7213136634 -1.7443435080 2.9912709854 H 1.7545761528 -1.2373170645 2.9066725232 H 2.6701762031 -2.4056012406 3.8643237715 H 3.4995173093 -1.0024626323 3.1798054523 C 4.4892069439 -3.1135984554 1.8712806958 H 4.6080008993 -3.6119044797 2.8409241150 H 4.7490094663 -3.8406884324 1.0976358870 H 5.2138631463 -2.2940554278 1.8338246082 H 3.7269133590 0.6778654480 -1.2178286447 O 1.5547731852 3.3019328915 -0.3207086962 O 1.2182418953 -1.4758368004 0.0439516913 O 5.5561397354 0.6758136091 0.6408269347 C 5.9884753157 0.7377416199 1.8433571057 O 5.3349541214 0.8683572548 2.8967498012 O 7.3504049434 0.6423432076 1.9195317463 H 7.5499476600 0.7010006896 2.8652008927 H 3.5593499383 0.9281559998 2.2030790394 73 Mol 15 Formic Acid Ir 3.4190747388 0.7863253688 0.2485083353 C 1.4147225790 0.9069654473 -0.0964307783 C 0.7941363221 2.1214275977 -0.3982838464 C -0.5702465573 2.2242823484 -0.6657178181 C -1.3405044188 1.0583821198 -0.6409515683 C -0.7623472872 -0.1842871725 -0.3663896500 C 0.6060246015 -0.2323957134 -0.1061010355 H -1.0104931195 3.1900776619 -0.8911595362 H -2.4053085194 1.1178175634 -0.8467029575 H -1.3515180162 -1.0954313522 -0.3603127669 P 3.2010250810 3.1058288349 -0.1098695932 P 2.8619911800 -1.4984312102 0.2421291465 C 3.0811941359 -2.5692392304 1.7920268026 C 3.3594718386 -2.4378481643 -1.3303482273 C 3.3551842114 4.3531507545 1.3168518813 C 4.0190997039 3.7454180187 -1.6981036781 H 2.9593637363 0.9202179271 2.0178151454 C 3.3185551449 3.0435734274 -2.8845460118 H 3.3830080525 1.9560087214 -2.8179673073 H 2.2636196214 3.3227868120 -2.9514071649 H 3.8137250654 3.3539104013 -3.8123768846 C 3.9061639363 5.2647896117 -1.9301843954 H 2.8666261519 5.6044438652 -1.9292731077 H 4.4683494795 5.8466120298 -1.1959631742 H 4.3281003570 5.4979639172 -2.9155198504 C 5.5077168285 3.3315933824 -1.6637570695 H 5.9636745488 3.5657808568 -2.6335517271 H 6.0690103754 3.8778012980 -0.8995679896 H 5.6330016982 2.2635712695 -1.4694403811 C 2.5677263750 5.6544149184 1.0394526760 H 2.9956355134 6.2556129583 0.2384178077 H 1.5240841714 5.4441255617 0.7935820963 H 2.5835879700 6.2666367555 1.9492568830 C 2.7316224592 3.6997317269 2.5731961598 H 1.7305828417 3.3001921235 2.3808357931 H 3.3645608093 2.9060908332 2.9708671919 H 2.6365169950 4.4659352805 3.3514709806 C 4.8375137752 4.6582356650 1.6120196685 H 4.8970687977 5.2955981523 2.5029446284 H 5.4011393086 3.7452007023 1.8264281594 H 5.3267185363 5.1972831964 0.7957253747 C 2.6038664290 -1.7756061986 -2.5067846808 H 1.5218927737 -1.9017576345 -2.4138619775 H 2.8182807883 -0.7087610504 -2.5902449491 H 2.9229799742 -2.2582388755 -3.4382201191 C 2.9907438853 -3.9344380332 -1.3346645645 H 1.9226037276 -4.0919964696 -1.1596362265 H 3.2271716672 -4.3492614452 -2.3222866208 H 3.5570369499 -4.5132316856 -0.6012267868 C 4.8809773014 -2.2671965184 -1.5388574410 H 5.1504949272 -2.6589392890 -2.5273737119 H 5.1870551085 -1.2195503919 -1.4858542581 H 5.4639066628 -2.8217939745 -0.7982090507 C 2.0729011156 -3.7390445021 1.8457450879 H 1.0440537487 -3.3780147073 1.7753357304 H 2.2298010795 -4.4796951698 1.0621759130 H 2.1871533119 -4.2520359750 2.8084380739 C 2.8185119576 -1.6733237759 3.0244001813 H 1.8544920109 -1.1580867050 2.9617222125 H 2.7951694771 -2.3089220898 3.9173319228 H 3.6078687737 -0.9329946462 3.1652406073 C 4.5321299993 -3.0876120592 1.8723996693 H 4.6903977514 -3.5538868888 2.8523474124 H 4.7510676914 -3.8429454121 1.1132556191 H 5.2602260210 -2.2761422638 1.7732314043 H 3.6118872735 0.6508225186 -1.3067224341 O 1.5734983903 3.2781515253 -0.4374545504 O 1.1975378371 -1.4737189926 0.1467610315 O 5.5890818196 0.5705726316 0.3717914606 C 6.1584355977 0.8304765523 1.4960248270 O 5.6211073576 1.1878721476 2.5549323573 H 7.2588202993 0.7040906201 1.4618026127 H 3.7762007417 1.0052741026 2.0783403350 73 TS 10 Carbonic Acid Ir 3.4300945113 0.8063667808 0.2980269104 C 1.4478443794 0.9150333670 -0.1088502812 C 0.8063281344 2.1416212628 -0.3194055471 C -0.5617939910 2.2460139081 -0.5630446955 C -1.3188719226 1.0715410834 -0.6034099806 C -0.7260760502 -0.1797718377 -0.4114111509 C 0.6456366208 -0.2307695301 -0.1709368210 H -1.0164867552 3.2192629299 -0.7159355440 H -2.3870664584 1.1321624476 -0.7905213778 H -1.3086491276 -1.0944768110 -0.4461434585 P 3.2187489556 3.1152764539 -0.1039843256 P 2.9045454018 -1.4862511298 0.2029297984 C 3.0708463794 -2.6457036877 1.6939064685 C 3.4849244370 -2.3317786188 -1.3968139142 C 3.5738807001 4.4277900311 1.2172261568 C 3.8741802601 3.6524835325 -1.8050971590 H 1.9972763776 1.0539291190 2.4345405283 C 3.0528742700 2.8919872172 -2.8725530696 H 3.1217706399 1.8082678915 -2.7607804537 H 1.9959565031 3.1692585229 -2.8426706705 H 3.4448830551 3.1512706463 -3.8632174058 C 3.7220684301 5.1574796548 -2.1011538741 H 2.6862872790 5.4913001146 -1.9923557146 H 4.3600310612 5.7791914366 -1.4690588375 H 4.0209587348 5.3421698537 -3.1403885099 C 5.3591615967 3.2411905177 -1.9155262592 H 5.7039624547 3.4204138495 -2.9413446229 H 6.0014855920 3.8220521865 -1.2484855615 H 5.5097844904 2.1841368178 -1.6814917603 C 2.7613585559 5.7249369704 1.0108573287 H 3.0665066980 6.2928149813 0.1320492781 H 1.6922011716 5.5140431418 0.9306640142 H 2.9126820191 6.3694201208 1.8855297187 C 3.1600179293 3.8259936813 2.5777307310 H 2.1018813201 3.5491453370 2.5937576581 H 3.7597577462 2.9512698447 2.8372084315 H 3.3132013244 4.5873126234 3.3522337271 C 5.0874285357 4.7246123512 1.2621396428 H 5.2995196961 5.3471786378 2.1396381669 H 5.6796010182 3.8092220954 1.3596016975 H 5.4366558528 5.2719837505 0.3826681323 C 2.7797448745 -1.6181373351 -2.5737914675 H 1.6942323352 -1.7376220733 -2.5271897631 H 3.0018189241 -0.5499151405 -2.6094996662 H 3.1314402402 -2.0635302084 -3.5119705334 C 3.1296876276 -3.8285332972 -1.4937232776 H 2.0573600303 -4.0018821698 -1.3665810135 H 3.4066539959 -4.1904608708 -2.4915981163 H 3.6728208242 -4.4395721764 -0.7694166441 C 5.0126686388 -2.1433772139 -1.5276210457 H 5.3335425588 -2.5015463030 -2.5135437840 H 5.3059100799 -1.0949490736 -1.4296161615 H 5.5665740276 -2.7129244544 -0.7767799777 C 2.0867929635 -3.8350592202 1.6424116638 H 1.0577115595 -3.4923740559 1.5101959658 H 2.3141303011 -4.5522850376 0.8538861563 H 2.1432763031 -4.3708081403 2.5979494434 C 2.7389805142 -1.8153199649 2.9526399926 H 1.7309644832 -1.3929739870 2.9061590646 H 2.7779638479 -2.4798448880 3.8242865101 H 3.4562536859 -1.0071023031 3.1085076094 C 4.5280246599 -3.1388766174 1.8124260154 H 4.6465807498 -3.6639922260 2.7678300680 H 4.8026721741 -3.8397082647 1.0196865171 H 5.2410871249 -2.3085414044 1.8052259541 H 3.7636598959 0.6840587533 -1.1919896701 O 1.5696169906 3.3109967649 -0.2789175830 O 1.2446270989 -1.4778309128 0.0215151557 O 5.5736749801 0.6892630349 0.7165456366 C 5.7975440755 0.7498282232 1.9778826736 O 4.9420561770 0.8605584236 2.8711354086 H 6.8715253605 0.6942632599 2.2478844535 H 2.6796361375 1.0248350864 2.7391224473 73 TS 10 Bicarbonate Ir 3.4222374351 0.8559056559 0.2902916793 C 1.4270185415 0.9431931686 -0.1267086105 C 0.7730198426 2.1665971368 -0.3041396008 C -0.5937833775 2.2592564974 -0.5662770147 C -1.3316052279 1.0721179766 -0.6523930333 C -0.7215720530 -0.1769771531 -0.4858792367 C 0.6490307969 -0.2146640774 -0.2247471637 H -1.0653313965 3.2289454573 -0.6966157453 H -2.3988428247 1.1212078678 -0.8545643662 H -1.2933735021 -1.0980140078 -0.5524269788 P 3.1969328798 3.1168715242 -0.0906491933 P 2.9342194571 -1.4276101010 0.2259462823 C 3.0522143213 -2.5692385230 1.7391190353 C 3.6227799160 -2.2985113809 -1.3184452842 C 3.6523931690 4.3951591732 1.2310186109 C 3.7830994813 3.6906162399 -1.8110365884 H 2.2714388106 1.1005338239 2.2332931280 C 2.9203624227 2.9382903615 -2.8508509406 H 2.9883589467 1.8552884554 -2.7354745537 H 1.8661991912 3.2198507731 -2.7799614000 H 3.2770256511 3.1979246921 -3.8560133518 C 3.6139420572 5.1971072514 -2.0861456892 H 2.5817710606 5.5248515242 -1.9275282407 H 4.2748926677 5.8133874784 -1.4717162515 H 3.8686215016 5.3984011101 -3.1355891272 C 5.2636010082 3.2828268829 -1.9916141185 H 5.5385203448 3.3832429612 -3.0502935145 H 5.9383707328 3.9215714773 -1.4160607835 H 5.4456393050 2.2518160066 -1.6766235446 C 2.8622896095 5.7150793410 1.1187986414 H 3.1041392630 6.2910938280 0.2241234109 H 1.7848027809 5.5280912833 1.1235225975 H 3.1006141474 6.3426797955 1.9876819804 C 3.3427227581 3.7610842060 2.6056648068 H 2.2847779396 3.4977003000 2.7019604945 H 3.9482921459 2.8662044754 2.7855807170 H 3.5730988043 4.5024068607 3.3825190437 C 5.1764914478 4.6359503647 1.1685229447 H 5.4841171035 5.1961936254 2.0606372748 H 5.7258845876 3.6884486416 1.1660295759 H 5.4768238880 5.2228892040 0.2952960076 C 2.9972697762 -1.6070195696 -2.5516907358 H 1.9082269072 -1.7107844895 -2.5644857631 H 3.2381548409 -0.5436849491 -2.5919350102 H 3.3971011399 -2.0792723244 -3.4584704156 C 3.2947071673 -3.7998504656 -1.4320872285 H 2.2162576764 -3.9855660847 -1.3996034619 H 3.6667182054 -4.1713504927 -2.3965352788 H 3.7759445642 -4.3940676454 -0.6521900822 C 5.1572456804 -2.0855797307 -1.3244853949 H 5.5440011654 -2.2838156268 -2.3330514486 H 5.4424326575 -1.0717810082 -1.0219809459 H 5.6618214731 -2.7725100898 -0.6395488971 C 2.0862623034 -3.7713327770 1.6559064945 H 1.0574284692 -3.4408139563 1.4891429869 H 2.3461001903 -4.4866551902 0.8742289112 H 2.1189543572 -4.3074068927 2.6134724214 C 2.6623603219 -1.7279879858 2.9747535792 H 1.6664984919 -1.2840531222 2.8698975874 H 2.6377661641 -2.3946994859 3.8471472320 H 3.3991230511 -0.9383688906 3.1549770710 C 4.5109933236 -3.0405792762 1.9344213938 H 4.5743438485 -3.5686910286 2.8950571411 H 4.8319274818 -3.7441680044 1.1600366680 H 5.2242227532 -2.2094793709 1.9776191336 H 3.8194965329 0.7296257774 -1.1964645945 O 1.5325393677 3.3429152888 -0.2148902315 O 1.2714185126 -1.4554460992 -0.0489934584 O 5.5093603807 0.7076488134 0.6377941266 C 5.7477814695 0.4087303428 1.9433479126 O 4.7842389060 0.6829698500 2.7704494919 O 6.8362341035 -0.1181733549 2.2456114198 H 3.0149245999 1.0003343884 2.4279240651 79 Mol 7b Ir 0.2092186005 -0.6513235059 0.2639881496 P 2.0966206312 -0.4910286817 -1.0152293326 P -1.5737157833 0.0563808483 1.4938806053 O 2.2120242426 1.1496176189 -1.4700011863 C 1.2695829869 1.9765164567 -0.8737010074 C 1.3349724190 3.3482691296 -1.1288097192 H 2.1112554903 3.7454121373 -1.7770401728 C 0.3829404435 4.1840542318 -0.5351337130 H 0.4143716571 5.2551348167 -0.7225482629 C -0.6107426556 3.6546908639 0.2952105449 H -1.3579767795 4.2916277693 0.7607073163 C -0.6277014979 2.2758584053 0.5178804094 C 0.3021561639 1.3860885941 -0.0442720046 O -1.6201636264 1.7528401385 1.3378351522 C 3.8026968287 -0.6332937132 -0.1575863902 C 3.7597917916 0.3883175777 1.0017951154 H 2.8906495181 0.2150779263 1.6432368826 H 3.7083273702 1.4162864372 0.6331154534 H 4.6716627174 0.2841575917 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-0.0394185349 -1.0998807241 H 0.0284817804 -2.3370402885 0.3711721560 O -0.5256012439 -6.1003412560 0.0893284514 H -1.0095704493 -5.8170390436 -0.6962371153 H -0.8539076231 -5.4919287150 0.8025179403 O -1.1751207584 -4.1805715817 1.8870227045 H -0.3308188086 -4.0788290041 2.3878928037 H -1.1023374283 -3.4055196295 1.2931082933 O 1.7024582838 -4.4273677247 0.0801095669 H 1.1878326796 -3.6029530939 -0.0412128988 H 1.0247684309 -5.1341036475 -0.0004664203 O 1.3598619936 -3.4213679114 2.6468427435 H 1.1033637314 -2.5860952918 2.2020342800 H 1.6940754030 -3.9373676660 1.8792751619 79 TS 11 Ir -0.0330372243 0.2358156328 -0.2017141260 P 1.4064205906 0.5881892568 1.5390116708 P -1.4533148672 0.6923063461 -1.9447056651 O 1.5662562216 2.2786148572 1.6524791648 C 0.8507457743 2.9889050402 0.6960573196 C 0.9325606814 4.3830267703 0.7052127980 H 1.5438049472 4.8891300129 1.4466212894 C 0.2115642165 5.0979748481 -0.2562853845 H 0.2639044356 6.1843229500 -0.2663158151 C -0.5745524250 4.4378730287 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