Calculation of Solvbation Free Energies of Charged Solutes Uisng Mixed Cluster/Continuum Models Vyacheslav S. Bryantsev1, Mamadou S. Diallo12, and William A. Goddard III1 1. Materials and Process Similation Center, Beckman Institute 139-74, California Institute of Technology, Pasadena, CA 91125. E-mail:wag@wag.caltech.edu 2. Department of Civil Engineering, Howard University, Washington DC, 20059 Supporting Information Available: Cartesian coordinates and absolute energies for all H(H2O)n+ complexes optimized in the gas phase and in the field of the continuum solvent (COSMO model with water as a solvent) at the B3LYP/6-311++(d,f) level of theory. This material is available free of charge via the Internet at http://pubs.acs.org Initial structures for optimization at the COSMO/B3LYP/6-311G++(d,p) level for n = 6, 10, and 14 were taken from Hodges et al. (ref 63) as the five lowest energy gas-phase minima obtained using basin-hopping simulation algorithm with the empirical model potential of Kozack and Jordan (KJ) (ref 64) and the anisotropic site potential (ASP) of Hodges and Stone (ref 65). H(H2O)2+ E (cosmo,corrected) = -153.367203 a.u. H 1.6090256 0.2750817 0.8141268 O 1.1968688 0.0427023 -0.0305577 H 0.0007431 0.0000822 0.0124897 H 1.5990578 -0.7839242 -0.3355611 O -1.1968330 -0.0427332 -0.0304274 H -1.6094874 -0.2733767 0.8145912 H -1.5999075 0.7826264 -0.3376365 H(H2O)2+ E (gas) = -153.248219 a.u. H 0.0287515964 1.6962087746 0.4874096053 O -0.0552853786 0.8649779846 -0.0024946619 H -1.0718877768 0.2325198258 0.0218380198 H 0.7937133629 0.3992703368 -0.0384126941 O -2.0611124251 -0.4391463694 -0.0446874719 H -2.5427480720 -0.7027774884 0.7531496198 H -2.6690747595 -0.3185686416 -0.7895156014 H(H2O)4+ E (cosmo,corrected) = -306.334628 a.u. O -2.3281640 0.1669908 -0.7531212 H -3.0307130 -0.4825881 -0.6239376 H -2.6755843 1.0055848 -0.4245002 O 1.8189558 0.1638128 -1.6365397 H 1.7269077 1.0215052 -2.0697526 H 2.0237644 -0.4669902 -2.3383221 O 0.5106356 0.1652290 2.3908269 H 0.9793685 -0.4817300 2.9328513 H 0.9702368 1.0043757 2.5242072 O -0.0008807 -0.5496474 -0.0012199 H 0.2281967 -0.2521468 0.9461726 H -0.9356043 -0.2491178 -0.2741116 H 0.7047511 -0.2478689 -0.6717529 H(H2O)4+ E (gas) = -306.237228 a.u. O -1.8668983703 1.2501282190 -4.8196236598 H -1.3505907386 2.0460002541 -4.9927241475 H -2.2053666927 0.9318018435 -5.6640436742 O -4.1996618883 0.5347173586 -1.2124170082 H -5.0921563436 0.2396129069 -1.4252358906 H -4.2551352388 1.0920293791 -0.4273968577 O -0.8382249618 -2.0628319308 -2.1853801597 H -0.0040638770 -2.1485876788 -1.7091800228 H -1.1374384509 -2.9503049258 -2.4130033850 O -2.0106613064 0.1918625736 -2.4936643860 H -1.5803130045 -0.7177328883 -2.3860649180 H -1.9720406380 0.5778268015 -3.4284766315 H -2.8956063803 0.3083066502 -2.0167191166 H(H2O)6+ kj-4 E (cosmo,corrected) = -459.295509 a.u. O -3.4751907 0.8707581 0.1816847 H -3.3849823 1.7398322 -0.2280736 H -4.3166944 0.5172800 -0.1323643 O -0.1494651 -0.5351078 -2.0656598 H -0.0521304 -1.3512021 -2.5700579 H 0.7603583 -0.1720973 -1.9186089 O 2.6382034 0.3288826 1.2712186 H 3.3205795 -0.3140520 1.5035088 H 2.9156029 1.1526361 1.6926445 O 2.2822771 0.4553785 -1.5264822 H 2.4872302 0.5028497 -0.5728754 H 2.5093724 1.3159434 -1.8957808 O 0.0865267 -0.4176583 2.0468765 H 0.1230155 -1.1499774 2.6732095 H 1.0142831 -0.1848377 1.8265208 O -1.4674867 -0.7443833 0.0604094 H -2.2433597 -0.0968102 0.0858379 H -0.9312030 -0.6684577 -0.8256007 H -0.8507276 -0.6223789 0.8688248 H(H2O)6+ kj-4 E (gas) = -459.199553 a.u. O -0.5269764188 1.9809180014 -0.2679849328 H -0.7579665133 2.8945296388 -0.0670655915 H -1.1556494165 1.6643118186 -0.9264700155 O 3.7739877443 1.8377196501 -0.2248595922 H 4.3617207514 1.5423413945 -0.9281227534 H 4.3165529546 2.0660808644 0.5685654922 O 4.1188802847 0.6454977566 4.2727221081 H 4.7639289750 -0.0313165171 4.5170294465 H 3.8822774659 1.0875874487 5.0988196270 O 5.0276825982 2.3384320143 2.0800825877 H 4.8256497947 1.8462280879 2.8919942522 H 5.5928562258 3.0808238950 2.3157551492 O 1.8562474971 -0.1734108699 2.7292477686 H 1.4723022526 -1.0003409313 3.0387266424 H 2.6139212846 0.0435263159 3.3035438065 O 1.6502303902 0.6737325247 0.3055710829 H 0.8270099948 1.2096766822 0.1105564962 H 2.5419603638 1.1592443963 0.0415028084 H 1.6874934804 0.3333116079 1.2563775357 H(H2O)6+ kj-5 E (cosmo,corrected) = -459.295475 a.u. O -2.0756195 -0.5097657 -0.1534787 H -2.5983265 -1.3155781 -0.0677483 H -1.9257194 -0.1608115 0.7606814 O 0.1886283 0.8510900 -3.4883269 H -0.1007400 0.4833841 -4.3324551 H -0.2352833 1.7152929 -3.4182793 O 1.2765162 0.3117983 2.6476356 H 1.4947062 -0.3432661 3.3231865 H 1.7012447 1.1276551 2.9428614 O -1.5212020 0.4459401 2.2960316 H -0.5623888 0.4862722 2.4777954 H -1.8744272 1.3136881 2.5215170 O 2.0425165 -0.3970202 0.0826690 H 2.6861097 -1.1149096 0.1012327 H 1.8312840 -0.1794446 1.0162272 O 0.0556923 -0.7422466 -1.4660022 H 0.0842618 -0.1034129 -2.2495815 H 0.8614457 -0.6110877 -0.8468331 H -0.8309292 -0.6596287 -0.9354129 H(H2O)6+ kj-5 E (gas) = -459.199556 a.u. O 1.3606580982 -1.2013673264 2.4945802219 H 1.6794083553 -0.5767670755 3.1545772541 H 0.8918582061 -1.9392660359 2.9549543166 O 1.6238661402 -0.8716950164 -1.7862204766 H 1.9233998384 -0.1459825503 -2.3454249612 H 2.0874405991 -1.6656782929 -2.0744339591 O -2.8229804262 -3.2810675008 2.5020152408 H -3.4744227231 -2.9945804217 3.1558860392 H -3.1438693686 -4.1309977932 2.1725027380 O -0.0936365384 -3.1916067091 3.5290110968 H -1.0181113347 -3.3394892614 3.2723341068 H 0.2025507451 -3.9611605964 4.0252032228 O -2.1190715424 -1.4431388190 0.4264839681 H -2.8840092390 -0.9907035512 0.0559626523 H -2.4331877885 -2.0525564905 1.1199195584 O 0.2647706288 -0.4666683479 0.3954437678 H 0.7913351844 -0.6635045613 -0.4336009076 H -0.6746462663 -0.8374918851 0.3651775482 H 0.7539634364 -0.7451972538 1.2811234528 H(H2O)6+ asp-3 E (cosmo,corrected) = -459.294503 a.u. O -1.7023162 0.0459169 -1.6472971 H -2.1845732 -0.5987372 -2.1784104 H -2.0426367 -0.0235331 -0.7301838 O 1.3830069 1.8645261 0.0091485 H 1.1792877 1.4159544 0.8548133 H 2.2832339 2.2035382 0.0799260 O -2.2617433 0.0035316 1.0778968 H -2.7591263 -0.7641017 1.3882581 H -2.7785610 0.7684461 1.3625574 O 0.4336112 0.0429163 1.8940922 H 0.6020891 0.0646044 2.8433553 H -0.5389561 0.0355189 1.7882469 O 1.3638624 -1.8781756 0.0941577 H 2.2579101 -2.2308672 0.1749217 H 1.1737513 -1.3889651 0.9199223 O 0.8324976 -0.0400251 -1.5986067 H 1.1161479 0.7866725 -1.0677459 H 1.1065189 -0.8471865 -1.0352168 H -0.1915646 -0.0354710 -1.6923930 H(H2O)6+ asp-3 E (gas) = -459.197088 a.u. O 0.0785307489 -1.1529061523 1.4533348269 H -0.6130612833 -0.8551108834 0.8539292338 H -0.2059960056 -1.0139932950 2.3726440107 O 3.8013811093 -1.0974572405 2.6859613750 H 3.5867929692 -1.4161941115 3.5802576650 H 4.7154197639 -0.7956462478 2.6630621769 O -0.2174466599 -0.9756888854 4.3282420765 H -0.9962370073 -1.4093678488 4.7023359260 H -0.2445280066 -0.0690404763 4.6627208554 O 2.3156705840 -2.3673000232 4.7490322190 H 2.5498114711 -2.4881449469 5.6771660907 H 1.4595651890 -1.8986770811 4.7412278395 O 2.0340014945 -4.3312748491 2.7157353902 H 2.2811349876 -5.2617558369 2.7041944430 H 2.1926090797 -3.9639960885 3.6031538165 O 2.2891257266 -2.3847978289 1.0859822770 H 2.9782483541 -1.8303631617 1.5864498173 H 2.1994936642 -3.2562490906 1.6010684134 H 1.3997908513 -1.8976497346 1.1243602743 H(H2O)6+ kj-2 E (cosmo,corrected) = -459.294493 a.u. O 1.0691809 -2.2696742 0.0063042 H 1.3816807 -2.7611744 -0.7641746 H 1.3477553 -2.7938498 0.7684304 O 1.8924705 0.4221193 0.0669111 H 1.7823619 -0.5500618 0.0561666 H 2.8422751 0.5865766 0.0975080 O -0.0124033 1.3857750 1.8629581 H 0.8384349 1.1770913 1.4267656 H 0.0587548 2.2850728 2.2044555 O 0.1272965 1.3705664 -1.8731814 H 0.9426642 1.1682574 -1.3710023 H 0.2203943 2.2698390 -2.2094207 O -1.6518601 -1.6962728 0.0366837 H -0.7357940 -2.0407974 -0.0293506 H -2.1848267 -2.1829167 -0.6031310 O -1.5952698 0.8376547 -0.0637254 H -1.6912743 -0.1862232 -0.0566673 H -1.0781398 1.1224294 0.7709984 H -1.0166030 1.1094377 -0.8612122 H(H2O)6+ kj-2 E (gas) = -459.197087 a.u. O -1.4682174864 -4.5444973222 -1.0549802901 H -1.5495690067 -5.4974946206 -1.1957149055 H -1.6916165148 -4.4038834035 -0.1248854807 O 1.0654745278 -3.3686442182 -1.9041020322 H 0.2919430281 -3.8373886131 -1.5374906957 H 1.8394413593 -3.7306470474 -1.4561553781 O 0.2033381272 -0.6654040054 -2.0699395088 H 0.7519061629 -1.4248888564 -1.8062407497 H 0.6497341697 0.1528503255 -1.8289973596 O 0.5195208923 -3.2362546345 -4.6880755520 H 1.0001465382 -3.4499124608 -3.8688873512 H 1.0926533537 -3.3909020213 -5.4461138571 O -2.9512911779 -2.8513604005 -2.8697206359 H -2.6351211704 -3.5096258478 -2.2277784720 H -3.9005834506 -2.9511378933 -2.9924008826 O -1.1832513914 -1.4420149371 -4.0651325264 H -1.9576987919 -1.9541191135 -3.6561328998 H -0.6769772998 -0.9780229817 -3.3159164780 H -0.5353013274 -2.1120569123 -4.4701735491 H(H2O)6+ asp-2 E (cosmo,corrected) = -459.294484 a.u. O 1.7169992 1.6352999 -0.0414012 H 2.0489532 0.7149339 0.0263381 H 2.2034439 2.1605730 0.6049811 O -1.3627772 -0.0947741 1.8779216 H -2.2558251 -0.1651260 2.2351794 H -1.1873392 -0.9197713 1.3816882 O 2.2489852 -1.0956632 -0.0044759 H 2.7389396 -1.4121600 0.7652880 H 2.7671773 -1.3838844 -0.7671138 O -1.3765675 0.0127892 -1.8662336 H -2.2702373 -0.0369521 -2.2253317 H -1.1984856 -0.8397088 -1.4198569 O -0.4548609 -1.8917285 -0.0527997 H -0.6298455 -2.8398280 -0.0762011 H 0.5183373 -1.7928497 -0.0457863 O -0.8183382 1.6044614 0.0494438 H 0.2066062 1.6905395 0.0445635 H -1.1063487 1.0817174 -0.7807141 H -1.0963430 1.0380193 0.8529140 H(H2O)6+ asp-2 E (gas) = -459.197092 a.u. O -1.4548150756 0.6367428944 -1.7564213208 H -0.5698135381 0.2340784146 -1.7511397843 H -1.5119490430 1.2995585126 -1.0610900303 O -2.8361482879 -2.8043142251 -3.0698263870 H -3.4256785233 -3.5654195496 -3.0553989133 H -2.0113893589 -3.0413655775 -3.5292311097 O 0.9601309389 -0.8845687432 -2.2129982539 H 1.2749485713 -1.4036650595 -1.4604945929 H 1.7188226805 -0.3538900642 -2.4916556850 O -1.7565004552 -0.3043010383 -5.5568871584 H -1.9303395741 -0.1130977012 -6.4843918328 H -1.1585660072 -1.0693197318 -5.4890990347 O -0.3184630196 -2.4329848763 -4.3362783399 H 0.2542346702 -3.0901684426 -4.7498761891 H 0.2204375825 -1.9900960731 -3.6538067798 O -3.1539950644 -0.2968077468 -3.4214240959 H -2.5583526026 0.1385290775 -2.7246945536 H -2.7114282714 -0.1922468816 -4.3300566288 H -3.1861645972 -1.2955719255 -3.2358118599 H(H2O)6+ kj-1 E (cosmo,corrected) = -459.294479 a.u. O -1.7063319 0.0432795 -1.6434189 H -2.1902817 -0.6026026 -2.1714693 H -2.0419368 -0.0265910 -0.7244228 O 1.3781735 1.8665436 0.0030038 H 1.1800850 1.4182664 0.8501853 H 2.2759099 2.2127501 0.0699393 O -2.2588661 0.0015256 1.0816940 H -2.7515968 -0.7688241 1.3928443 H -2.7786806 0.7636801 1.3683141 O 0.4390657 0.0461540 1.8937700 H 0.6123323 0.0701209 2.8421026 H -0.5338957 0.0389805 1.7925167 O 1.3674538 -1.8773617 0.0940957 H 2.2629903 -2.2266621 0.1728870 H 1.1775477 -1.3884083 0.9199544 O 0.8286255 -0.0418196 -1.6000753 H 1.1137509 0.7866380 -1.0726497 H 1.1057429 -0.8471888 -1.0360039 H -0.1957786 -0.0384293 -1.6910336 H(H2O)6+ kj-1 E (gas) = -459.197089 a.u. O 0.0803909495 -1.1328967007 1.4711391649 H -0.5977060014 -0.7997745228 0.8750642015 H -0.2004854054 -0.9968572230 2.3919593268 O 3.8061430980 -1.0901648917 2.7088391249 H 3.5892647202 -1.4216831977 3.5980100858 H 4.7215673445 -0.7922123344 2.6910191841 O -0.2124003998 -0.9812182783 4.3455237466 H -0.9922877942 -1.4191325522 4.7122650246 H -0.2383235186 -0.0797030543 4.6935986228 O 2.3147463731 -2.3853013614 4.7499960293 H 2.5491592363 -2.5184839125 5.6762316426 H 1.4594901094 -1.9154748001 4.7481253770 O 2.0328535353 -4.3206439937 2.6924738932 H 2.2793048503 -5.2509841957 2.6705865977 H 2.1879833118 -3.9645483110 3.5849250159 O 2.2955538244 -2.3542111725 1.0876807737 H 2.9840062064 -1.8074886977 1.5970685569 H 2.2026115128 -3.2323583044 1.5906435383 H 1.4067426550 -1.8671591566 1.1306338563 H(H2O)6+ asp-1 E (cosmo,corrected) = -459.294439 a.u. O 1.2828127 1.8984687 -0.1210146 H 2.1624712 2.2845290 -0.2081748 H 1.1110563 1.3916437 -0.9400514 O -2.2803108 -0.0476703 -1.0683711 H -2.8103427 -0.7974382 -1.3683988 H -2.7655964 0.7346187 -1.3608224 O -1.7049768 -0.1027105 1.6540893 H -2.0498274 -0.0628736 0.7368671 H -2.2122268 0.5303428 2.1756425 O 1.5931053 -1.7449466 -0.0137658 H 1.3259609 -2.6684589 0.0610868 H 1.2080648 -1.3977439 -0.8440370 O 0.4105800 -0.0748142 -1.8952398 H -0.5609640 -0.0920125 -1.7816086 H 0.5726775 -0.1061104 -2.8454690 O 0.8252935 0.0728379 1.6058464 H 1.1424416 -0.7465262 1.0841274 H 1.0660898 0.8816235 1.0289641 H -0.1977889 0.0299152 1.6976960 H(H2O)6+ asp-1 E (gas) = -459.195480 a.u. O 1.2880708482 3.3772769649 -1.8433864121 H 1.6101608671 3.8078885888 -2.6448395397 H 1.4344225663 2.4159014339 -1.9384973809 O -1.1969643349 2.3985766519 -0.5698207634 H -2.1237317973 2.2368029665 -0.7870083129 H -0.8524616980 2.9899306489 -1.2571684247 O -0.1785028880 3.6690766191 1.7267142621 H -0.8126000859 3.2576415055 1.1115480574 H -0.6478457861 4.2360376505 2.3474990146 O 3.0665156920 1.4844704885 0.7842284053 H 3.5985377587 0.9871063214 1.4136036279 H 2.4921715533 0.8808726555 0.2813612258 O 1.0900041550 0.7006511150 -1.0754684036 H 0.1809655719 0.9100608352 -0.7946250244 H 1.0466989321 -0.1370228578 -1.5525345713 O 2.0976866250 3.8141413662 0.6367776501 H 2.5660767469 2.9222842649 0.8214911064 H 1.8793406896 3.8196685654 -0.3404697879 H 1.2123189653 3.8473644953 1.1531815135 H(H2O)6+ asp-5 E (cosmo,corrected) = -459.294392 a.u. O -1.3296371 1.8870913 -0.0388306 H -2.2137761 2.2648776 -0.1160535 H -1.1410705 1.4237500 -0.8801900 O -0.4168275 0.0240509 -1.8977594 H -0.5813256 0.0392680 -2.8479533 H 0.5547403 0.0086680 -1.7876214 O 1.6825093 0.0235504 1.6625648 H 2.0299958 -0.0200819 0.7463663 H 2.1549318 -0.6382379 2.1811077 O 2.2752140 -0.0237130 -1.0593991 H 2.7693569 -0.8019259 -1.3479335 H 2.8028804 0.7307706 -1.3518595 O -1.4081093 -1.8578070 -0.0885483 H -1.1956747 -1.3785922 -0.9148017 H -2.3100995 -2.1872918 -0.1797896 O -0.8530707 -0.0152601 1.5929755 H -1.1094941 0.8127301 1.0495502 H -1.1375702 -0.8222311 1.0350999 H 0.1695002 -0.0334822 1.6997676 H(H2O)6+ asp-5 E (gas) = -459.197090 a.u. O 0.0645402575 0.0845577556 2.0580115806 H -0.4779407169 0.8650292453 2.2116425311 H 0.3526175358 0.0669943470 1.1284872132 O 1.1933088833 -0.9505703553 -0.3377291184 H 1.2597336860 -0.5326579632 -1.2047443162 H 2.1025510087 -1.1934637981 -0.0795313772 O 2.4681522264 -2.8148266264 3.1681191381 H 3.0686352452 -2.5661514274 2.4449614689 H 2.9607719119 -3.2824777225 3.8498514799 O 3.7509814275 -1.8268860449 0.7710153376 H 4.2240723932 -2.4843440396 0.2432093436 H 4.3911275375 -1.1205439976 0.9324060325 O -0.3498468848 -3.2016337615 0.4454477254 H 0.0264846787 -2.5222420932 -0.1414376285 H -1.0550757040 -3.6684066835 -0.0146921720 O -0.0233216816 -2.3476788628 2.8280041998 H -0.0763035159 -1.3469506821 2.6600228233 H -0.2601965979 -2.7942506440 1.9462293621 H 0.9371663223 -2.5819284343 3.0564995219 H(H2O)6+ asp-4 E (cosmo,corrected) = -459.294368 a.u. O -1.8872912 0.4303089 0.1534693 H -2.8334639 0.5942347 0.2418064 H -1.7741213 -0.5413260 0.1738846 O -0.2156989 1.2806145 -1.9057131 H -1.0078380 1.1116089 -1.3562659 H -0.3200894 2.1606641 -2.2864686 O 1.6530699 -1.6931326 0.0592879 H 2.1772927 -2.2128240 -0.5612143 H 0.7380508 -2.0444963 0.0307177 O -1.0701737 -2.2626669 0.0587823 H -1.3913383 -2.7128093 -0.7330764 H -1.3519169 -2.8202636 0.7955880 O 0.1015255 1.4633962 1.8209774 H 0.0420390 2.3779272 2.1214546 H -0.7681332 1.2323066 1.4362719 O 1.5896193 0.8332885 -0.1559721 H 0.9714710 1.0667406 -0.9360679 H 1.1141527 1.1548430 0.6900067 H 1.6888222 -0.1889565 -0.1060250 H(H2O)6+ asp-4 E (gas) = -459.195371 a.u. O -4.4595097028 -1.0317086713 1.9631580647 H -5.1645607589 -1.1415457860 2.6127378482 H -3.9188284107 -1.8416146068 1.9969924477 O -4.2846842338 -1.2130602280 -0.8105952379 H -4.7277087268 -1.0430160582 0.0437162029 H -4.9466587725 -1.1445340891 -1.5092805428 O -0.5850630554 -1.7510366101 0.1529246443 H 0.2865203464 -2.0776008138 -0.0928781678 H -1.1325638690 -2.4818523836 0.4913567356 O -2.8840307949 -3.2130729834 0.8911158498 H -3.3885648390 -3.1234008896 0.0679506632 H -2.9229726833 -4.1466952908 1.1345318264 O -2.7767050789 1.2121420996 1.5896821046 H -2.7565550027 2.0739601336 2.0171634682 H -3.4236716891 0.6317525950 2.0267960082 O -2.0448654191 0.1698739623 -0.5938528461 H -2.8950422428 -0.2912652718 -0.8554716446 H -2.2558886271 0.7113199262 0.2473665308 H -1.3585418182 -0.5551029273 -0.3614711895 H(H2O)6+ kj-3 E (cosmo,corrected) = -459.294046 a.u. O -2.4379126 0.4437146 1.3403009 H -2.4516885 1.3188739 1.7480031 H -3.1920741 -0.0236481 1.7213171 O 2.1872477 0.4380381 -1.4273691 H 2.4660698 0.4996602 -0.4912283 H 2.9297838 0.0607527 -1.9139870 O 2.4056459 0.4627067 1.3692449 H 2.4001518 1.3450041 1.7618193 H 3.1569456 0.0116390 1.7749654 O -2.1503644 0.4602957 -1.4491392 H -2.8856078 0.1082413 -1.9646303 H -2.4546542 0.5099444 -0.5201025 O -0.0120999 -0.9891487 1.2825738 H 0.7723082 -0.4753008 1.5575252 H -0.8031755 -0.4788442 1.5434809 O 0.0094944 -0.8867179 -1.2457829 H 0.0008096 -1.0258853 -0.2196869 H -0.8316239 -0.3547784 -1.4708683 H 0.8608336 -0.3669129 -1.4604086 H(H2O)6+ kj-3 E (gas) = -459.196188 a.u. O -2.9847198047 -1.1191289642 2.3969530266 H -2.6919487099 -0.2009471176 2.4667698547 H -3.3717775193 -1.3283947936 3.2576632026 O -1.1327817310 -3.9666573691 -2.1785649916 H -0.2705423503 -3.9557110935 -1.7279334996 H -1.0391505825 -4.4345126788 -3.0149863283 O 0.9739013972 -3.6764718908 -0.2288565124 H 1.6416359115 -3.0014057161 -0.4077327844 H 1.4708997780 -4.4581975909 0.0471904704 O -4.4091263937 -1.8441178887 -0.0079160510 H -5.3379220848 -1.6483103682 -0.1701784094 H -4.1498022776 -1.4473260515 0.8417580208 O -1.3652776985 -3.3372628282 1.4557473273 H -0.4597092135 -3.2559609224 1.1122044468 H -1.6263604267 -2.5051981776 1.8849514631 O -2.9779456687 -3.9392040099 -0.3958673845 H -2.3417198170 -3.7712347858 0.4014298574 H -3.6266908714 -3.1634419130 -0.3967549235 H -2.3878698937 -3.9665281225 -1.2167865056 H(H2O)10+ kj-5 E (cosmo,corrected) = -765.218404 a.u. O 2.2958756 0.4040292 0.2281831 H 3.2536829 0.5063066 0.1736604 H 1.9099475 1.1380814 -0.2955406 O 1.1210344 -1.9551769 -0.6874958 H 1.6640958 -1.1914895 -0.4000519 H 0.9600865 -1.8362960 -1.6536375 O -2.2265578 0.1305928 -0.2131173 H -1.9352526 0.8903627 0.3316598 H -1.9564503 0.3496896 -1.1291744 O 0.5320287 -1.3897882 -3.2806773 H -0.0816856 -0.6321145 -3.2008659 H 0.0751267 -2.0517425 -3.8115402 O -0.9513020 2.1683821 1.2227729 H -0.3553470 1.7836744 1.8982500 H -1.4244954 2.8912891 1.6511990 O 0.9619711 0.7228369 2.6560661 H 1.5984655 0.6003626 1.9201299 H 1.4547746 1.1343233 3.3761372 O 0.7016336 2.3348645 -1.0019193 H 1.0781655 3.1782012 -1.2804396 H 0.1185451 2.5301802 -0.2392311 O -0.5198503 -1.5510127 3.0724906 H -0.1087245 -2.2534509 3.5897686 H 0.0952152 -0.7854846 3.0899526 O -1.0009855 0.8515858 -2.6245987 H -0.3742714 1.4924355 -2.2276180 H -1.4861064 1.3325328 -3.3057316 O -1.0357900 -1.9707418 0.6008527 H -0.1377818 -2.0050385 0.0710240 H -0.8455347 -1.8825758 1.5991335 H -1.5668788 -1.1507330 0.2785139 H(H2O)10+ kj-5 E (gas) = -765.118348 a.u. O 4.4948274530 1.7843755764 1.9616609289 H 5.4391347939 1.6160073995 2.0645746268 H 4.3382163101 1.9497234289 1.0085541083 O 2.7738651132 -0.4735270615 2.6384315144 H 3.4580697919 0.2014980011 2.4930861500 H 2.7948679261 -1.0637868682 1.8492965974 O 0.0988632000 1.6315399199 0.7555418779 H 0.4561475513 2.5348257288 0.7158083483 H 0.4739953021 1.1579639049 -0.0099912896 O 2.7474790830 -1.7244081573 0.2584772432 H 2.3244285689 -1.1731848159 -0.4217614923 H 2.6712169133 -2.6448855205 -0.0102716100 O 1.6777810014 4.0785320503 0.7334284445 H 2.0672720869 4.1867215875 1.6265631186 H 1.2682421674 4.9197440802 0.4992347181 O 3.0526218515 3.8394173463 3.1711720528 H 3.6885418448 3.1498401163 2.8795749252 H 3.5760333308 4.5516086861 3.5574131378 O 3.5430100775 2.5260299103 -0.6011198213 H 4.1242530970 2.9401934208 -1.2500540433 H 2.9220205324 3.2207721622 -0.2904275871 O 0.9187016133 2.5825171513 4.5465142104 H 0.7270388171 2.7450076572 5.4752394745 H 1.6880364249 3.1183533239 4.2824941291 O 1.7153487942 0.4473195541 -1.2726440574 H 2.4356333865 1.1063201143 -1.2355828167 H 1.4370801185 0.3884435258 -2.1939018306 O 0.5190558311 0.5162106091 3.0258642030 H 1.4601689192 0.0600816577 2.9029932600 H 0.5985425800 1.2505838078 3.7036671295 H 0.2654016951 0.9361666510 2.1305303068 H(H2O)10+ kj-2 E (cosmo,corrected) = -765.217950 a.u. O 0.0939736 0.0121412 2.1722359 H -0.4056578 -0.7895755 1.9080158 H -0.4834941 0.7673777 1.9357833 O 2.5870827 -2.0247267 -0.2724103 H 1.7471523 -2.1864153 -0.7606864 H 3.3049292 -2.0905584 -0.9128585 O -3.0689639 -0.1606558 -0.0305073 H -2.7090366 -0.9473751 0.4255508 H -4.0236639 -0.2836053 -0.0839670 O -1.1634636 -0.0566836 -2.1557600 H -1.9569044 -0.0607813 -1.5896464 H -0.7336243 0.7975821 -1.9687165 O -1.6512159 1.9143333 1.0982284 H -2.3519351 1.3111908 0.7709510 H -2.0896847 2.5810560 1.6398670 O -1.3710047 -2.0794608 1.0698534 H -1.6075428 -2.8663330 1.5745844 H -0.8770754 -2.3880778 0.2813149 O -0.1557870 2.4445576 -1.1613891 H -0.4095155 3.2257226 -1.6675172 H -0.7130595 2.4482886 -0.3532887 O 0.0753247 -2.3210587 -1.2938843 H -0.3061051 -1.5168069 -1.7234317 H -0.0756894 -3.0550209 -1.9014907 O 2.4546091 2.1200497 -0.4708916 H 2.8688929 2.9239214 -0.1361729 H 1.5421808 2.3623822 -0.7559297 O 2.3797679 0.1180640 1.0909791 H 2.5206746 -0.7318982 0.5392876 H 2.4420944 0.9458707 0.4875539 H 1.4548169 0.0838434 1.5534352 H(H2O)10+ kj-2 E (gas) = -765.122105 a.u. O -0.9011978108 -0.9730540821 3.9684407409 H -0.6771218760 -1.8944582986 3.7372140026 H -1.8674267855 -0.8914698496 3.8664841915 O 2.0357998541 -0.6683232725 1.3415323258 H 1.6208517358 -1.4259460065 0.8780587316 H 2.8862737769 -0.4704241088 0.9384475515 O -3.1316224771 -3.4864670238 2.1937938357 H -2.2424398708 -3.7402451580 2.5192594625 H -3.6659169419 -4.2882274097 2.1627836762 O -1.9948072388 -1.9651625407 0.0010050297 H -2.5685355721 -2.5299401012 0.5438877362 H -2.3659313072 -1.0703267647 0.0684088947 O -3.6721906976 -0.9979005058 3.2451849513 H -3.6863453957 -1.9387557280 2.9636988184 H -4.3583609650 -0.8892660119 3.9141345263 O -0.4378690334 -3.5729025263 2.9041345980 H 0.0597339427 -4.2302638649 3.4041307168 H 0.0397019748 -3.4306920030 2.0560639688 O -3.3289785113 0.4831708891 0.9010928852 H -4.1264839499 0.7690087823 0.4407738973 H -3.6158311458 0.0722268835 1.7436151348 O 0.5012044869 -2.7614540175 0.4197175129 H -0.3894538008 -2.4112544259 0.1449071269 H 0.7940373291 -3.3539941462 -0.2823452294 O -1.1310151662 2.0960036571 1.3471515399 H -1.2595409077 3.0495803689 1.3475479555 H -1.9818764119 1.6606844660 1.1305218790 O 0.5083699889 0.7700570247 2.7935147765 H 1.1668642781 0.2739997438 2.2016921643 H -0.1074674108 1.3508251382 2.2333287774 H -0.0545139743 0.0805401605 3.3181540038 H(H2O)10+ asp-2 E (cosmo,corrected) = -765.217931 a.u. O -2.1768482 0.0066207 0.0798138 H -1.9404128 0.7549923 -0.5073723 H -1.9063933 -0.8014545 -0.4056909 O 0.2652434 -1.9860578 2.6207648 H 0.7603210 -2.1598408 1.7876303 H 0.9027973 -2.0411747 3.3420251 O 0.0374890 -0.2057577 -3.0601867 H -0.4155269 -0.9903916 -2.6910395 H 0.1035801 -0.3456369 -4.0119130 O 2.1539200 -0.0680163 -1.1541498 H 1.5840038 -0.0824152 -1.9444042 H 1.9713067 0.7936979 -0.7365246 O -1.1009606 1.8918703 -1.6803730 H -1.6479786 2.5494357 -2.1258278 H -0.7708269 1.2811248 -2.3728857 O -1.0576061 -2.1078246 -1.3391051 H -0.2698665 -2.4055755 -0.8372697 H -1.5580532 -2.9009437 -1.5642247 O 1.1584374 2.4565518 -0.1924304 H 0.3497061 2.4482221 -0.7485228 H 1.6603781 3.2374345 -0.4560436 O 1.3039580 -2.3154520 0.1206465 H 1.7310634 -1.5163160 -0.2738068 H 1.9147275 -3.0488823 -0.0188649 O 0.4683301 2.1485703 2.4202275 H 0.1388878 2.9554177 2.8331525 H 0.7555574 2.3840443 1.5068811 O -1.0997146 0.1486902 2.3640732 H -1.5609717 0.1007645 1.4385869 H -0.5492606 -0.6998159 2.5243522 H -0.4950808 0.9762785 2.4160574 H(H2O)10+ asp-2 E (gas) = -765.122034 a.u. O -4.1253145743 -0.5480933085 1.7150405603 H -4.3471313034 0.1283004634 1.0491326400 H -3.7922357515 -1.3223121366 1.2222865085 O -0.7404068586 -1.4916705034 3.4861544493 H -0.4041784807 -1.6881585495 2.5864331698 H -0.0926663326 -1.7721729217 4.1393865878 O -3.0617796771 -0.6616439944 -1.9291837926 H -3.0777306586 -1.4749413523 -1.3824514406 H -3.1592382701 -0.9319980017 -2.8493301736 O -0.6951677833 0.3266103616 -0.5765168760 H -1.3702607935 0.1178449380 -1.2426816600 H -0.9215837201 1.2081667248 -0.2374864340 O -4.3372561676 1.3023958826 -0.4718990949 H -5.1920898307 1.6474168940 -0.7554143998 H -4.0365778634 0.6688691977 -1.1590459561 O -2.8707648091 -2.5409934126 0.1222903234 H -1.9211745750 -2.5206907134 0.3785195731 H -3.1584102603 -3.4603574263 0.1649104051 O -2.0764972664 2.7643055266 0.2812000860 H -2.9456292070 2.4311783699 -0.0263752441 H -1.9022861798 3.5821774729 -0.1990638168 O -0.2624553672 -1.8962229414 0.8009682805 H -0.3035441522 -1.0218642494 0.3257285438 H 0.5243968999 -2.3500513913 0.4775305675 O -1.8750294885 2.5273373009 3.0321839845 H -1.9407800598 3.3268658954 3.5635721707 H -1.9217216926 2.7705041218 2.0841535399 O -2.6668399249 0.1753917916 3.6553201952 H -3.3040049424 -0.1200906383 2.8980941135 H -1.8743685558 -0.4585492052 3.6762878163 H -2.3560801746 1.1249032279 3.4763823506 H(H2O)10+ kj-1 E (cosmo,corrected) = -765.217869 a.u. O -0.0179474 2.1766800 0.0970417 H -0.7777170 1.9301421 -0.4703790 H 0.7807938 1.9177804 -0.4095236 O -2.0930443 -0.4631852 2.4791349 H -2.3400414 -0.7591886 1.5721113 H -2.8950981 -0.1274945 2.8961729 O 0.0451976 -2.1508579 -1.1836896 H 0.0365180 -1.5726843 -1.9682637 H -0.8018920 -1.9712844 -0.7364908 O 2.0517366 -0.2858817 2.5554611 H 2.1249930 -0.9271700 3.2716511 H 2.2030080 -0.7727203 1.7130650 O 0.1302078 -0.0094720 -3.0663307 H 0.2434580 -0.0619018 -4.0222107 H 0.9211235 0.4447051 -2.7128144 O -1.9381019 1.0901010 -1.6197065 H -1.3416631 0.7703334 -2.3294772 H -2.6133300 1.6302036 -2.0469200 O 2.0670518 1.0771798 -1.3832737 H 2.3745584 0.2830096 -0.8975009 H 2.8556189 1.5780783 -1.6227069 O -2.4432276 -1.1767047 -0.1216243 H -3.2242607 -1.6891857 -0.3629735 H -2.4608714 -0.3694541 -0.6795121 O 2.3189253 -1.3017964 0.0392839 H 3.0538225 -1.9041036 -0.1273549 H 1.5117220 -1.7280124 -0.3402919 O -0.0851676 1.0910879 2.3832329 H -0.0648518 1.5560376 1.4592966 H -0.9147910 0.4924016 2.4563595 H 0.7633425 0.5320913 2.5081084 H(H2O)10+ kj-1 E (gas) = -765.122025 a.u. O -3.1117278157 1.2836550798 0.0139463162 H -3.6386436957 0.6959644313 -0.5578846081 H -2.4886566401 1.7527921785 -0.5732463446 O -2.3945397973 -2.2845145261 1.7573161777 H -2.5863719735 -2.6023620401 0.8504191418 H -2.7867428394 -2.8932861654 2.3910102996 O -0.5151675080 -1.3460069982 -2.0959169553 H -1.0538393145 -0.9420001930 -2.7955739664 H -1.0976886878 -1.9798933804 -1.6463301197 O 0.4248818102 0.8321301444 1.6931364930 H 1.1571442620 0.8656988342 2.3158123673 H 0.7745371454 0.7272018989 0.7832592676 O -2.2544337680 0.4234903791 -3.5979357910 H -2.2690131828 0.5921619339 -4.5469271826 H -1.8818263306 1.2200840125 -3.1651773093 O -4.2061746257 -0.5523905183 -1.9124289846 H -3.6812960233 -0.2148869082 -2.6706469132 H -5.1351474239 -0.5142988885 -2.1687516926 O -1.1590488771 2.2620548033 -1.8137532134 H -0.3091109439 1.8496179724 -1.5397327850 H -1.0002644343 3.2087945399 -1.9050863587 O -2.8089925221 -2.7654428438 -0.9369936560 H -3.0468112367 -3.6274733182 -1.2977397579 H -3.4486389175 -2.1168911828 -1.2995025864 O 0.9145307201 0.6072213426 -1.0113905076 H 1.8058523225 0.6174580491 -1.3790493474 H 0.4689096408 -0.2093270772 -1.3670843663 O -2.0317045773 0.2316781195 2.0493448153 H -2.5077595738 0.6849418020 1.2526519053 H -2.1831880980 -0.7709748944 2.0014898102 H -1.0400783446 0.4436605794 1.9987002450 H(H2O)10+ asp-4 E (cosmo,corrected) = -765.217829 a.u. O 0.0432706 1.3008655 2.3184404 H -0.1231750 1.9041838 3.0525625 H -0.3368941 1.7263180 1.5110484 O 2.4752916 0.4630558 -2.0974020 H 1.5679575 0.7588473 -2.3433049 H 2.8906595 0.1247137 -2.8992672 O 0.0986576 -2.1772514 -0.0155719 H -0.4082271 -1.9169381 0.7826445 H -0.4693513 -1.9325602 -0.7755688 O -0.1265344 1.1746940 -2.4443126 H -0.6830380 0.3662787 -2.4551905 H -0.3715704 1.6819103 -3.2276582 O -3.0677982 0.0115630 0.1324452 H -2.7110848 -0.4417882 0.9223435 H -4.0232128 0.0639508 0.2500590 O -1.3829444 -1.0760082 2.0679483 H -0.8963775 -0.2830254 2.3770376 H -1.6256159 -1.5766271 2.8557114 O -1.1821198 2.1500477 0.0460666 H -1.9678058 1.5734846 0.0372155 H -0.7371254 1.9719617 -0.8023644 O 2.5597258 0.2868834 2.0489148 H 1.7168967 0.7721377 2.2021966 H 3.2751573 0.9291786 2.1217640 O -1.6213826 -1.0910763 -1.9329905 H -2.0447576 -1.6306433 -2.6110256 H -2.3338592 -0.7730744 -1.3388459 O 2.3837669 -1.0894924 -0.0879762 H 2.4547974 -0.4911279 -0.9182586 H 2.5102256 -0.5302878 0.7601435 H 1.4603423 -1.5553264 -0.0657151 H(H2O)10+ asp-4 E (gas) = -765.122096 a.u. O 4.1053860412 0.3487117308 2.4816373918 H 4.4222710987 0.7869410464 3.2798002728 H 3.7718955659 1.0651670413 1.8760748922 O 4.6542362538 0.2149016897 -2.6921413238 H 3.9641249607 0.9038030185 -2.5966876254 H 5.0103216726 0.2505596739 -3.5854453206 O 2.0413422714 -1.8742269878 -0.4368852297 H 1.9091600222 -1.7558820390 0.5232562440 H 1.4392001549 -1.2453371375 -0.8755316300 O 2.5835884716 1.9359389348 -2.0397399963 H 1.7448570777 1.4338576455 -1.9709423589 H 2.3867229995 2.7472421070 -2.5221000103 O 0.2389736809 1.0003585896 1.2932601561 H 0.5900857951 0.2393938034 1.8018689037 H -0.4859044293 1.3777714050 1.8044011911 O 1.7577144671 -1.1140984168 2.2915850605 H 2.6119248604 -0.6940967839 2.5396919871 H 1.5551110023 -1.7701553861 2.9685646323 O 2.9014067874 2.0775208881 0.8721061241 H 1.9471596805 1.9829233950 1.0255663756 H 3.0055628367 2.1680854955 -0.0892068543 O 5.6522176583 -1.4224183201 1.0427660855 H 5.2536732790 -0.7550730864 1.6397754884 H 6.5610233737 -1.5899807167 1.3088016874 O 0.4157038828 0.2997517961 -1.3705106742 H -0.3808450367 0.1384520805 -1.8896512249 H 0.1278013112 0.5933877077 -0.4786105101 O 4.4604545584 -1.8375036226 -1.1769269227 H 4.5808706472 -1.0590554386 -1.8167253146 H 5.0167670915 -1.6981703190 -0.3396678343 H 3.4660586230 -1.9000743096 -0.9014649805 H(H2O)10+ asp-1 E (cosmo,corrected) = -765.217620 a.u. O 2.2124786 -0.2730048 -0.1635202 H 1.9204795 -1.1897743 -0.3218104 H 1.8894154 0.2311458 -0.9348262 O -0.4782059 -3.0505908 1.6117151 H -1.1635775 -3.7290303 1.6144754 H -0.0041970 -3.1190286 0.7516235 O -2.1044168 0.1844123 -0.3038042 H -1.8240128 1.1016184 -0.5156250 H -1.7849887 -0.3647805 -1.0501707 O 0.8821772 -2.7483882 -0.7306752 H 0.2893025 -2.3742008 -1.4164729 H 1.3502996 -3.4831117 -1.1447396 O -0.9252042 2.6115412 -0.9254832 H -0.5146925 3.0071026 -0.1205481 H -1.4373166 3.3099588 -1.3495617 O 1.0712839 0.7011674 2.0505598 H 1.6022847 0.5977967 2.8503641 H 1.6086094 0.3491148 1.2907649 O 0.8928998 1.0400415 -2.3062028 H 0.3150546 1.7438864 -1.9427490 H 1.3732669 1.4315371 -3.0448581 O 0.2745613 3.3347893 1.4026744 H 0.9968029 3.9727415 1.3919812 H 0.6590958 2.4987401 1.7283190 O -0.7433113 -1.1814492 -2.3250841 H -0.1599348 -0.4352264 -2.5780007 H -1.1794233 -1.4786749 -3.1323898 O -1.1531832 -0.6214621 1.8828456 H -0.9401202 -1.6257062 1.8157111 H -0.2954854 -0.1112285 2.0539803 H -1.5751477 -0.2861612 0.9906648 H(H2O)10+ asp-1 E (gas) = -765.121680 a.u. O 2.3418579266 1.6521574661 1.6578369700 H 2.1221514714 0.7578612571 1.3464095260 H 2.1934120748 2.2453490728 0.9013856360 O -0.3786398193 -1.1233391649 2.8733560105 H -0.8110495965 -1.9587522293 3.0752885481 H 0.1395125046 -1.2153531819 2.0478256046 O -1.6804818361 2.2924202951 1.2534348966 H -1.4175189139 3.2231086611 1.0998396998 H -1.3747537129 1.7934628497 0.4729408381 O 1.1245882369 -0.7718141208 0.5777549779 H 0.6068401400 -0.2891239237 -0.1000782249 H 1.6320209220 -1.4510351049 0.1188506067 O -0.4627470610 4.7704726670 0.7784455173 H -0.0828210650 5.0250250225 1.6571074804 H -0.9498441886 5.5337962312 0.4477029846 O 1.2978249887 2.4302564356 3.9352771073 H 1.8268223684 2.2166352118 4.7128842598 H 1.8077696419 2.1324465333 3.1265233746 O 1.3820664883 3.2458441206 -0.5834152996 H 0.8042484519 3.9430722779 -0.1993137728 H 1.9919836742 3.6834556985 -1.1884783022 O 0.6400225176 5.0770704276 3.1833068675 H 0.8241676910 5.8183069396 3.7674508031 H 0.9402844889 4.2606260180 3.6218112975 O -0.2885807905 1.0878420555 -0.9376975951 H 0.3290303670 1.8449474084 -1.0457799237 H -0.7203513382 0.9459338876 -1.7882873777 O -1.0142549312 1.2829207995 3.4474330999 H -0.8368720095 0.2962961061 3.2832905664 H -0.1582354035 1.7162407070 3.7510419262 H -1.3259166409 1.7241802833 2.5490000600 H(H2O)10+ asp-3 E (cosmo,corrected) = -765.217562 a.u. O -0.0631140 0.1056989 2.1707574 H 0.6503433 -0.5308641 1.9516951 H -0.8946817 -0.3284701 1.8872470 O 2.3060464 2.2292946 -0.4377466 H 2.4578693 1.3049023 -0.7423757 H 3.1465330 2.5613184 -0.1013602 O -0.3737641 -3.0532610 -0.0146300 H 0.4422283 -2.8386257 0.4801838 H -0.4287534 -4.0147703 -0.0575206 O -0.0224876 -1.1967744 -2.1482017 H -0.2029802 -1.9655403 -1.5767528 H -0.7808383 -0.6009491 -2.0067051 O -2.1964435 -1.2544997 0.9869994 H -1.7245159 -2.0636316 0.6961400 H -2.9634866 -1.5477079 1.4928000 O 1.7721282 -1.7330808 1.1785421 H 2.4731227 -2.1120393 1.7216090 H 2.2078018 -1.3127624 0.4073675 O -2.3196693 0.3077546 -1.2909334 H -3.1018350 0.2018510 -1.8458281 H -2.4734202 -0.2436550 -0.4935988 O 2.3873698 -0.3935236 -1.1784869 H 1.5522326 -0.6366427 -1.6487122 H 3.1147845 -0.6794469 -1.7441030 O -1.7962497 2.8058458 -0.3138297 H -1.7678486 3.5091581 -0.9728283 H -2.0513157 1.9781044 -0.7817859 O 0.2819764 2.3670942 1.0945741 H 1.1229026 2.3410041 0.5092604 H -0.5353830 2.5998755 0.5242351 H 0.1414806 1.4495695 1.5542972 H(H2O)10+ asp-3 E (gas) = -765.120233 a.u. O -0.8525790084 -1.0285278811 3.9950596406 H -0.6254001476 -1.9441627832 3.7421563297 H -1.8142852579 -0.9449900150 3.8492089320 O 1.8923778340 -0.4625014279 1.0239477151 H 1.5311354634 -1.3403377038 0.7723852529 H 2.8524239449 -0.5246555750 1.0658517552 O -3.1432784907 -3.5598786695 2.1603321252 H -2.2735367025 -3.8371574033 2.5153853283 H -3.7097748611 -4.3398283896 2.1420697567 O -1.9801704912 -2.0447154282 -0.0106170017 H -2.5480023365 -2.6180071682 0.5311394765 H -2.2971584926 -1.1369692347 0.1372919467 O -3.5928892643 -1.0225958530 3.1733817245 H -3.6535913785 -1.9662627573 2.9148437165 H -4.2857495052 -0.8564166489 3.8235538350 O -0.4560941665 -3.6486523562 2.9397489705 H 0.0144683343 -4.3154640183 3.4537667612 H 0.0352931213 -3.5270093900 2.0963830035 O -3.1921104582 0.4656811187 0.8942061777 H -3.9616633152 0.7117674301 0.3673273790 H -3.5472593735 0.1572670897 1.7541046634 O 0.5181891605 -2.8036557005 0.4866814175 H -0.3775950776 -2.4813544561 0.1880885729 H 0.8527454678 -3.3767162253 -0.2136883308 O -1.2262200508 2.2574946600 1.6656519701 H -0.9992142017 2.9931663513 1.0872630351 H -1.9654084379 1.7548840046 1.2689359939 O 0.5106301970 0.7513617342 2.8037990969 H 1.1043431398 0.2905782989 2.1173241051 H -0.1332951367 1.3954954581 2.3494692815 H -0.0271525962 0.0418490295 3.3274149599 H(H2O)10+ kj-3 E (cosmo,corrected) = -765.217498 a.u. O 2.2169465 -0.2792911 -0.1557116 H 1.9246115 -1.1959933 -0.3135048 H 1.8950755 0.2243721 -0.9279595 O -0.4874023 -3.0462323 1.6111598 H -1.1763459 -3.7210483 1.6081850 H -0.0071293 -3.1171830 0.7547410 O -2.1136392 0.1824698 -0.3065290 H -1.8393020 1.1009719 -0.5199418 H -1.7889048 -0.3660569 -1.0511467 O 0.8827565 -2.7535413 -0.7273644 H 0.2904100 -2.3775441 -1.4126113 H 1.3473931 -3.4903182 -1.1417147 O -0.9313748 2.6080812 -0.9291977 H -0.5286881 3.0051387 -0.1210839 H -1.4255747 3.3093540 -1.3695367 O 1.0702761 0.7030320 2.0522251 H 1.5979991 0.6025675 2.8545494 H 1.6109075 0.3484681 1.2959488 O 0.8997608 1.0366745 -2.2955286 H 0.3164440 1.7366486 -1.9330865 H 1.3817284 1.4330328 -3.0305547 O 0.3591304 3.3509690 1.3418108 H -0.1010501 3.8306673 2.0396077 H 0.6365456 2.5022778 1.7359933 O -0.7406533 -1.1820816 -2.3216925 H -0.1536911 -0.4377758 -2.5718331 H -1.1718988 -1.4794644 -3.1315649 O -1.1551104 -0.6141070 1.8808631 H -0.9438795 -1.6184765 1.8136771 H -0.2964405 -0.1043285 2.0510169 H -1.5791667 -0.2801215 0.9893285 H(H2O)10+ kj-3 E (gas) = -765.121681 a.u. O 2.3512210456 1.6602980074 1.6360206127 H 2.1315589138 0.7623679635 1.3352108759 H 2.1921154276 2.2460065648 0.8759062886 O -0.3431337716 -1.1124590856 2.9099641179 H -0.7705211438 -1.9471715951 3.1250150565 H 0.1626527579 -1.2101181533 2.0774774698 O -1.6792927003 2.2847887657 1.2781928999 H -1.4226701161 3.2152281688 1.1130532694 H -1.3809929175 1.7803431684 0.4983071880 O 1.1274337737 -0.7779787638 0.5906933094 H 0.5997071239 -0.3029142752 -0.0848832468 H 1.6303651589 -1.4606420223 0.1317957718 O -0.4748698965 4.7624738993 0.7650384656 H -0.0837970573 5.0270290213 1.6358352591 H -0.9670961200 5.5216634073 0.4323286475 O 1.3329733638 2.4566881248 3.9188273186 H 1.8730354210 2.2530348182 4.6915065191 H 1.8339045506 2.1529569073 3.1066091102 O 1.3555921958 3.2302790346 -0.6078268845 H 0.7806461129 3.9289787795 -0.2219706802 H 1.9558975243 3.6646507548 -1.2248038201 O 0.6622180784 5.0964383368 3.1495694035 H 0.8362013230 5.8409946596 3.7326670354 H 0.9673952489 4.2841414541 3.5922976133 O -0.3132820758 1.0644576279 -0.9210220123 H 0.3006271141 1.8221495494 -1.0442989777 H -0.7562697328 0.9140114583 -1.7643425752 O -0.9791636451 1.2965133050 3.4705305573 H -0.8002643047 0.3090678766 3.3127375099 H -0.1209501256 1.7356758801 3.7595479874 H -1.3053758967 1.7293668795 2.5730438663 H(H2O)10+ kj-4 E (cosmo,corrected) = -765.216967 a.u. O -0.6325113 -0.9337778 -2.7179685 H -0.9540598 -1.4929402 -3.4349342 H -0.4695610 -1.5263340 -1.9446364 O 2.1113536 -1.0109515 0.8422287 H 1.9304965 -0.8318705 1.8019554 H 2.9414611 -1.5013598 0.7959729 O -0.3169043 2.1095374 0.2006138 H -1.0480641 1.7871454 -0.3684002 H -0.5539695 1.8397962 1.1132954 O 1.3180630 -0.4093898 3.3242564 H 0.4901415 0.0996234 3.2030881 H 1.8892703 0.1358636 3.8766977 O -2.3756320 -0.8706388 0.9348744 H -2.6029437 -0.3129199 0.1638782 H -3.1746831 -1.3586223 1.1662034 O -2.2653690 0.8048196 -1.2922827 H -1.8251593 0.2572267 -1.9757127 H -2.9899704 1.2668424 -1.7295927 O -0.2304046 -2.2181861 -0.3517557 H -0.9388658 -1.8701155 0.2216698 H 0.6060237 -1.9531099 0.0695604 O 1.6901896 0.4788439 -2.9813233 H 0.8456817 -0.0187152 -3.0702214 H 1.6869687 1.1720405 -3.6524901 O -1.0379807 0.8813537 2.5949982 H -1.5537352 1.3499013 3.2620772 H -1.6420454 0.2241331 2.1875443 O 1.8932841 1.1619899 -0.5467821 H 2.0749783 0.3209943 -0.0111920 H 1.8508382 0.9358380 -1.5488112 H 0.9913676 1.5781598 -0.2348296 H(H2O)10+ kj-4 E (gas) = -765.120950 a.u. O 4.2388040122 -0.0245319364 2.6887987513 H 4.5770399175 0.3635680485 3.5039826228 H 4.0656026866 0.7272674828 2.0577601298 O 4.4070025462 1.1030578241 -1.8289323124 H 3.5981255045 1.2888824056 -2.3748921743 H 5.1573374624 1.5178892576 -2.2705118576 O 2.0190124238 -1.7991014600 -0.4123388615 H 1.8827075919 -1.6830174090 0.5480831630 H 1.3240369060 -1.2726767905 -0.8531548119 O 2.0606798691 1.4171396653 -3.0096154139 H 1.2894550197 1.0164068901 -2.5661355651 H 1.7811464903 1.7372644765 -3.8722519238 O 0.6496767495 1.2810355018 1.1387216544 H 0.8490201497 0.5177535001 1.7191729763 H 0.0897537052 1.8841886248 1.6410349229 O 1.7035167340 -1.0376990272 2.3070778181 H 2.5959777343 -0.7806034993 2.6328755577 H 1.3224853179 -1.6352724695 2.9608378250 O 3.5356276492 1.7769210761 0.8797765109 H 2.5714224897 1.8694719410 0.8189865991 H 3.8838861895 1.7423547361 -0.0266218331 O 5.7263804745 -1.6195510485 1.0067372718 H 5.3417801941 -1.1339159059 1.7662465551 H 6.3607824474 -2.2702149601 1.3217303676 O 0.1939338045 0.1505133151 -1.3408712539 H -0.7146471484 -0.0513647133 -1.5926073328 H 0.1568842109 0.6529723069 -0.4981624626 O 4.3888571592 -1.4351799639 -1.1517957281 H 4.4801167673 -0.4871546069 -1.4764365948 H 4.9802816545 -1.5730350221 -0.3360794090 H 3.3945852031 -1.6111457789 -0.8792791113 H(H2O)10+ asp-5 E (cosmo,corrected) = -765.216543 a.u. O -1.8215273 0.6077333 1.8091461 H -0.9895762 1.1088704 1.9042629 H -2.1871148 0.8989674 0.9547559 O 1.2683952 -2.3279700 0.7184634 H 1.6930449 -3.1632894 0.9494628 H 0.3616078 -2.3493081 1.1026825 O 1.9206920 0.6369709 -1.6427426 H 2.3685682 0.5909454 -0.7745575 H 1.3029209 1.3955428 -1.5728554 O -1.3811279 -2.0217219 1.3171798 H -1.8906736 -2.6337314 1.8607462 H -1.5675637 -1.1114711 1.6535485 O 0.0662982 2.6010734 -0.9799924 H 0.1529986 3.5004053 -1.3179545 H 0.2663971 2.6427571 -0.0208040 O -2.3505046 1.2373142 -0.9403939 H -1.5906339 1.8329696 -1.1076468 H -3.1293167 1.6736564 -1.3046674 O 0.6251108 2.0330779 1.6763046 H 1.3879914 1.4220230 1.6111492 H 0.8510757 2.6801268 2.3546639 O -1.7234334 -1.4079111 -1.4041261 H -2.0323933 -0.4766426 -1.3591019 H -1.8226271 -1.7603055 -0.4968627 O 2.5792637 0.1536720 1.0375825 H 3.4550029 0.1760487 1.4409671 H 2.2612165 -0.7664467 1.1180879 O 0.7615058 -1.6043942 -1.7557404 H 1.0471922 -2.0259527 -0.8897507 H -0.2741008 -1.5014400 -1.7018687 H 1.2141894 -0.6709502 -1.7960402 H(H2O)10+ asp-5 E (gas) = -765.118009 a.u. O -4.4033068787 -1.8237442397 3.9652699381 H -3.7168831262 -1.2387826052 4.3269282084 H -4.8627656685 -1.3040408724 3.2847850445 O -1.0991989724 -4.0616501709 2.4457150566 H -0.6247033159 -4.8990035300 2.5153330985 H -2.0328696079 -4.2313173049 2.7358322616 O -0.7675285645 -0.5123656774 0.9712397366 H -0.3050125439 -0.7015883709 1.8062474721 H -1.4291715315 0.1743915852 1.1803597255 O -3.7478052472 -4.1640342896 2.9476569883 H -4.2308664178 -4.9038747264 3.3333202886 H -4.0130902786 -3.3421187708 3.4474353659 O -2.7954838440 1.1430765234 2.0572909602 H -2.7512297423 2.1025199549 1.9672989474 H -2.6058925102 0.9329843625 2.9965724200 O -5.0622661188 -0.4342605922 1.5124929325 H -4.3795549546 0.2638418049 1.5733454219 H -5.8763778678 -0.0122115682 1.2143359793 O -2.1743614297 -0.0543436419 4.4978075303 H -1.3748398278 -0.5938933186 4.3245171526 H -2.0581846227 0.3526973762 5.3644042186 O -4.0891260748 -2.8348905480 0.4475436626 H -4.5228679672 -1.9909191366 0.6903069516 H -4.2307990641 -3.4450390803 1.1952024834 O -0.0732669048 -1.6377002799 3.5244369597 H 0.8011993763 -1.6893845878 3.9283663704 H -0.3367873913 -2.5545453891 3.3034242016 O -1.6229216093 -2.7412402575 0.1307894736 H -1.3013522055 -3.3526443251 0.8410767175 H -2.6814154162 -2.7542261550 0.1867248380 H -1.2752233999 -1.7991382951 0.3811059188 H(H2O)14+ kj-1 E (cosmo,corrected) = -1071.135047 a.u. O 3.7652622 1.0827560 0.0319509 H 4.6218092 1.4830260 0.2211365 H 3.5713935 0.4716325 0.7737806 O 0.3586240 0.2298989 2.7848104 H 1.2162494 -0.1486267 2.4937664 H -0.3143298 -0.4728136 2.6651425 O -2.5349946 1.9593629 0.2905042 H -3.0561587 1.1927569 0.6060386 H -2.4218680 1.8151314 -0.6709767 O -3.7743349 -0.4727305 0.9008658 H -4.6801981 -0.5251018 1.2276485 H -3.7712395 -0.8834210 0.0099577 O 2.2157521 -2.5008607 -0.2821080 H 2.5917524 -2.0095402 -1.0359279 H 1.2584344 -2.5287633 -0.4496393 O 0.4672025 0.2792305 -1.9027912 H 0.1529566 -0.4713926 -1.3551358 H 1.3067507 -0.0234553 -2.2962090 O 2.7479643 -0.8157681 1.8005852 H 3.3162195 -1.2093815 2.4736368 H 2.5738105 -1.5236860 1.1340060 O 1.3667190 2.4132868 -0.4016622 H 1.0404444 1.7104077 -1.0064440 H 2.2805452 2.1398166 -0.1792763 O -3.1446192 -1.3489810 -1.6460999 H -2.9227948 -0.5094916 -2.0973105 H -3.7080016 -1.8449390 -2.2511119 O -2.1178543 1.1457824 -2.3743310 H -1.1640333 0.9645876 -2.4875690 H -2.3876517 1.6800028 -3.1305774 O 3.1385872 -0.5817615 -2.1555870 H 3.5645883 0.0459920 -1.5393226 H 3.7495245 -0.7034463 -2.8911856 O -0.5752718 -1.9109829 -0.5103436 H -0.8590673 -1.8774263 0.4254451 H -1.4049040 -2.0118392 -1.0109047 O -1.5769722 -1.6116120 2.0958547 H -2.4577963 -1.2529427 1.8528478 H -1.7375868 -2.3944671 2.6359204 O -0.3044168 2.3096599 1.4959971 H 0.4088463 2.4208082 0.7573577 H -1.2178483 2.1785789 1.0487845 H -0.0521814 1.4740341 2.0500194 H(H2O)14+ kj-1 E (gas) = -1071.036574 a.u. O 4.7536832350 2.7606059920 -2.5263033248 H 5.4659743958 3.4056554240 -2.4494230078 H 4.8328351317 2.1482635122 -1.7598254135 O 2.0855560398 1.1602579264 0.6286076439 H 2.9818615583 1.0147828986 0.2649273524 H 1.6353577146 0.2969830085 0.6605843883 O -1.4215245408 1.8633431683 -1.3434734502 H -1.7295812443 1.0358838657 -0.9348426529 H -1.4595555526 1.7181329560 -2.3057411945 O -1.9715030371 -0.8445638035 -0.5171260073 H -2.7968277831 -1.0948211620 -0.0860683535 H -1.9781328264 -1.2412397799 -1.4151687173 O 4.1773511793 -1.0349349357 -2.5447567935 H 4.3173523793 -0.5779711337 -3.3911426209 H 3.2832128161 -1.4114530952 -2.5925633881 O 1.4807373241 0.9971597003 -3.9611218736 H 1.4982375738 0.2302449489 -3.3474918827 H 2.3071948993 0.9415663336 -4.4770459052 O 4.5879876714 0.7567741979 -0.6298688492 H 5.3180005559 0.5147339987 -0.0483449363 H 4.4776174041 0.0094832217 -1.2817335976 O 1.9946219372 3.3757262376 -2.5852418788 H 1.7794943337 2.5938207001 -3.1346426476 H 2.9686456056 3.3951775859 -2.5396184992 O -1.4951809532 -1.5676238892 -3.1554326897 H -1.5371818361 -0.7173688879 -3.6449937156 H -1.9493194400 -2.2252471945 -3.6942871241 O -1.2393842801 1.0262337001 -4.1099193542 H -0.2790673352 1.1123095446 -4.3052147250 H -1.7164409460 1.4726140218 -4.8187627921 O 4.2228766781 0.9601498164 -4.6290627001 H 4.5548220777 1.6815129426 -4.0565913792 H 4.7240778207 0.9958403676 -5.4511591702 O 1.3207040130 -1.3130358016 -2.4108586704 H 1.1788083200 -1.3330548646 -1.4438604991 H 0.5171800032 -1.7106489188 -2.7857312072 O 0.6345348941 -1.2631256744 0.3351789358 H -0.3367793362 -1.1679075900 0.2346584459 H 0.7829305406 -2.0012258297 0.9373335801 O 0.7145013286 3.0132862148 -0.4430100713 H 1.2521309090 3.2572609860 -1.2930821175 H -0.1653502586 2.6088829611 -0.7447449110 H 1.2560819185 2.2919905032 0.0498926524 H(H2O)14+ kj-2 E (cosmo,corrected) = -1071.135045 a.u. O 3.8003756 -0.4584726 1.0185452 H 4.6913262 -0.6722553 1.3186869 H 3.7999335 0.4975287 0.8072281 O 0.2529767 -2.7113145 -0.8081240 H -0.4186210 -2.3231431 -1.4070010 H 1.1136843 -2.2804075 -1.0319829 O -2.5385670 -0.9155930 1.7382382 H -3.0787550 -0.9130008 0.9223323 H -2.3916735 0.0288070 1.9497781 O -3.8091800 -0.5432426 -0.7346407 H -4.7282314 -0.7842031 -0.8997399 H -3.7587073 0.4338385 -0.8026463 O 2.1845858 1.2039271 -2.3039123 H 1.2201662 1.3552757 -2.2604227 H 2.4672258 1.5035087 -3.1755729 O 0.5547127 1.5821884 0.9970063 H 1.4053785 2.0372251 0.8518498 H 0.2308690 1.3550475 0.0998056 O 2.6131843 -1.4623359 -1.3567399 H 2.4964333 -0.6067264 -1.8097897 H 3.1023586 -1.2448176 -0.5413153 O 1.3716536 -0.6330895 2.4226082 H 2.2880740 -0.7477357 2.1035248 H 1.0729423 0.2021007 1.9994024 O -3.0184115 2.1126962 -0.6559609 H -2.7957273 2.2285556 0.2893695 H -3.5348628 2.8841610 -0.9160615 O -2.0220546 1.8456541 1.9463509 H -1.0593532 1.9714271 1.8289925 H -2.2795275 2.3705445 2.7131862 O 3.1896091 2.1111443 0.1294461 H 3.7451594 2.8977198 0.1742854 H 2.9949147 1.9611497 -0.8179766 O -1.6481893 -1.3289034 -2.2500414 H -2.5220503 -1.2005229 -1.8224280 H -1.8206915 -1.5374087 -3.1759858 O -0.4987387 1.1397794 -1.5637981 H -1.3042534 1.6810127 -1.4745818 H -0.8234860 0.2711503 -1.8759836 O -0.3743673 -2.2840342 1.5928944 H -1.2596422 -1.7730368 1.6481025 H -0.1354431 -2.4875804 0.5995137 H 0.3684528 -1.6860959 1.9773264 H(H2O)14+ kj-2 E (gas) = -1071.034338 a.u. O 3.0203088054 -2.0919257822 4.1811826075 H 3.7802367875 -2.2315483470 4.7573667774 H 2.7972207379 -1.1424117358 4.2233824759 O 1.0827828344 -4.2507259866 0.4775161614 H 0.5898790842 -3.8325308290 -0.2489335931 H 1.8037202034 -3.6258304820 0.7326447370 O -2.7048604285 -3.9173240067 1.9202228979 H -2.9696863141 -3.7548030468 0.9991151136 H -2.9639962334 -3.1213671377 2.4162202237 O -3.2167106358 -2.8628126395 -0.7318218226 H -3.9514988176 -3.1648435205 -1.2782763807 H -3.4150569590 -1.9429808499 -0.4564133709 O 2.1668202868 0.4131992967 0.9553134222 H 1.2583348961 0.2877327825 0.6088012943 H 2.6228882837 1.0104314837 0.3520170655 O -0.4911564011 -0.8479014009 3.1912411256 H 0.1744509963 -0.2314504984 3.5505250378 H -0.3625407506 -0.8291438921 2.2199981371 O 2.9105614650 -2.4290587484 1.3170135634 H 2.8255673841 -1.4930766226 1.0795712882 H 3.1190915148 -2.4371579624 2.2664846767 O 0.4320018586 -3.2948000077 4.2302468858 H 1.3781731862 -3.1186299449 4.3785489488 H 0.0655805871 -2.4360871443 3.9411401094 O -3.2672057097 -0.3366940249 0.4562945816 H -3.3983648607 -0.5442386665 1.4083993563 H -3.8458670221 0.4056408739 0.2483641477 O -3.1676918573 -1.2767310772 3.0490688657 H -2.2639682081 -1.0148305169 3.3360520247 H -3.7602925302 -1.1346420352 3.7958149968 O 1.9454989761 0.4969926258 3.7163684471 H 2.1242923762 1.3181508273 4.1880304267 H 2.1532788840 0.6562776906 2.7706495920 O -0.5132471603 -2.7218831216 -1.3376689492 H -1.4772750844 -2.8990859532 -1.2998398063 H -0.2646860146 -2.7168731593 -2.2691529530 O -0.3788924771 -0.5052171223 0.3919194616 H -1.2850199593 -0.1643508210 0.2858172943 H -0.3173605252 -1.2507582415 -0.2410494421 O -0.3419430860 -4.9160231686 2.4224015347 H -1.2851214366 -4.6137908520 2.2362421609 H 0.2556956369 -4.6855437436 1.5899689224 H 0.0071254044 -4.3585859971 3.2079464008 H(H2O)14+ asp-1 E (cosmo,corrected) = -1071.135036 a.u. O 3.7696045 1.0752848 0.0145288 H 4.6240256 1.4843430 0.1942236 H 3.5781138 0.4832025 0.7720789 O 0.3612512 0.2809077 2.7829113 H 1.2167733 -0.1078442 2.4985274 H -0.3155165 -0.4202127 2.6775603 O -2.5303405 1.9595944 0.2534856 H -3.0553093 1.2022154 0.5836815 H -2.4236212 1.7996009 -0.7063988 O -3.7837854 -0.4539698 0.9082977 H -4.6911279 -0.4934248 1.2323659 H -3.7787665 -0.8820493 0.0258058 O 2.2009972 -2.5105556 -0.2340385 H 2.5811496 -2.0351988 -0.9958115 H 1.2430911 -2.5311337 -0.4014708 O 0.4732007 0.2537221 -1.9230726 H 0.1522450 -0.4799824 -1.3571680 H 1.3154853 -0.0623371 -2.3001436 O 2.7457652 -0.7896921 1.8168113 H 3.3115809 -1.1777341 2.4951980 H 2.5657775 -1.5061418 1.1604970 O 1.3757808 2.4063840 -0.4483600 H 1.0457015 1.7011384 -1.0483387 H 2.2872646 2.1274071 -0.2216468 O -3.1403231 -1.3827380 -1.6156407 H -2.9247512 -0.5531351 -2.0870627 H -3.6990235 -1.8971536 -2.2094315 O -2.1192229 1.1041464 -2.3983529 H -1.1651363 0.9276268 -2.5150327 H -2.3978202 1.6260439 -3.1600703 O 3.1377098 -0.6310557 -2.1395485 H 3.5645548 0.0065477 -1.5343401 H 3.7500406 -0.7683688 -2.8712717 O -0.5787039 -1.8986849 -0.4724146 H -0.8583334 -1.8476026 0.4636067 H -1.4098080 -2.0059980 -0.9700499 O -1.5806184 -1.5668218 2.1301700 H -2.4622554 -1.2146239 1.8824500 H -1.7385772 -2.3439333 2.6792875 O -0.2981994 2.3323184 1.4497214 H 0.4148865 2.4304901 0.7096255 H -1.2112231 2.1909740 1.0053943 H -0.0450665 1.5085775 2.0217866 H(H2O)14+ asp-1 E (gas) = -1071.036575 a.u. O 4.7579130942 2.7526196640 -2.5294178556 H 5.4724262445 3.3952811153 -2.4529273899 H 4.8348632578 2.1409102311 -1.7622593333 O 2.0844324101 1.1596862217 0.6251559684 H 2.9811301819 1.0118116147 0.2633647128 H 1.6333522050 0.2969768982 0.6607687580 O -1.4211264443 1.8670796232 -1.3474420041 H -1.7277866001 1.0407702080 -0.9352096529 H -1.4590607409 1.7169017377 -2.3089871457 O -1.9744420738 -0.8379779000 -0.5166973404 H -2.8013003736 -1.0846280957 -0.0864622357 H -1.9814628803 -1.2354576935 -1.4144013427 O 4.1752613771 -1.0441813183 -2.5400958610 H 4.3173773756 -0.5900028056 -3.3875765451 H 3.2798169746 -1.4177453101 -2.5870868178 O 1.4839733308 0.9922557480 -3.9629076525 H 1.4992378876 0.2271268966 -3.3469847102 H 2.3104077264 0.9330476550 -4.4785313983 O 4.5882358840 0.7517129839 -0.6295430855 H 5.3170466966 0.5104371730 -0.0462797732 H 4.4779546619 0.0029176343 -1.2796351205 O 1.9990565731 3.3733876871 -2.5932706419 H 1.7846583355 2.5901986212 -3.1412036243 H 2.9729845606 3.3934054703 -2.5472715253 O -1.4977865000 -1.5660735258 -3.1537432828 H -1.5377501415 -0.7164428962 -3.6445614524 H -1.9531064724 -2.2235356442 -3.6917849966 O -1.2358669405 1.0265026749 -4.1116201199 H -0.2753093615 1.1105690622 -4.3067874991 H -1.7120566965 1.4738580434 -4.8204400002 O 4.2259731939 0.9464294811 -4.6287995808 H 4.5586450311 1.6690912177 -4.0584482697 H 4.7270544539 0.9795150286 -5.4510802266 O 1.3179131997 -1.3135766802 -2.4071534806 H 1.1751956766 -1.3324289086 -1.4402230104 H 0.5150952355 -1.7126131938 -2.7821442789 O 0.6303055348 -1.2615983886 0.3381582307 H -0.3406651709 -1.1643379692 0.2364450630 H 0.7766262275 -1.9988341058 0.9418297599 O 0.7175102510 3.0140216509 -0.4509656535 H 1.2556905018 3.2565858630 -1.3010710394 H -0.1632016492 2.6106301138 -0.7525165024 H 1.2576532878 2.2928152317 0.0431037043 H(H2O)14+ kj-3 E (cosmo,corrected) = -1071.134917 a.u. O 1.0411672 3.8160129 -0.2391359 H 1.3946189 4.7036118 -0.3689913 H 0.6865022 3.7867021 0.6718032 O -1.7217371 -0.4269961 0.7928376 H -2.1896867 0.4265127 0.8815910 H -1.8930455 -0.7363081 -0.1189376 O 1.8719521 -2.5296225 -0.6259871 H 1.9230982 -2.4375469 0.3468266 H 1.0610961 -3.0537650 -0.7860731 O -0.6375092 -3.7701711 -0.7238728 H -0.7600642 -4.6882156 -0.9928259 H -0.8980139 -3.7153950 0.2185910 O -0.2918900 0.3073112 -2.8238551 H -0.9488167 -0.3764690 -2.5780325 H -0.6097559 1.1547350 -2.4274931 O 0.7713593 0.4134687 1.7533733 H -0.0633011 0.0936071 1.3487798 H 1.1767433 -0.3873628 2.1359682 O -1.1142097 2.6409907 -1.6698358 H -0.3561365 3.1439017 -1.3183548 H -1.7025337 2.5231813 -0.9016137 O 2.4759248 1.4232643 -0.1626131 H 2.1418631 2.3285741 -0.3233665 H 1.9413722 1.0895584 0.5922968 O -1.1415394 -2.9359157 1.8872901 H -1.5541153 -2.0642074 1.7321916 H -1.6944406 -3.3886651 2.5347458 O 1.5460316 -2.2520327 2.1656725 H 0.6603687 -2.6517559 2.2767561 H 2.1200606 -2.6679470 2.8193204 O -0.1176786 3.0289860 2.1817229 H -0.0736344 3.5042779 3.0195833 H 0.2929556 2.1565474 2.3364206 O -1.9819771 -1.5951978 -1.7524759 H -2.8591565 -1.7555041 -2.1199910 H -1.5949454 -2.4746551 -1.5566971 O -2.4494723 2.2677783 0.8430722 H -3.2985980 2.6667364 1.0651708 H -1.7889438 2.6684356 1.4435142 O 1.9803938 -0.3229687 -1.9349067 H 1.9389497 -1.2138891 -1.4338238 H 1.0465655 -0.0843237 -2.3289799 H 2.2372857 0.4193576 -1.2681984 H(H2O)14+ kj-3 E (gas) = -1071.033794 a.u. O 1.4491530460 1.6613478691 -1.8766267829 H 1.8923510655 2.2965833089 -2.4501544668 H 0.9068582495 2.1705791763 -1.2452701662 O -2.0292003049 -1.2916380715 0.7872859050 H -2.4046207463 -0.5614822703 0.2545491837 H -2.0336686621 -2.0887771844 0.2195537675 O 1.4824014229 -3.5358703492 1.8701166299 H 1.3682122731 -2.8805676696 2.5793840686 H 0.7071674843 -4.1200259575 1.9245104270 O -1.1273475383 -4.7635668808 2.0431643753 H -1.2656440473 -5.6361909204 2.4291776653 H -1.5638306249 -4.1110799337 2.6289133810 O 0.3858524399 -2.9114678813 -2.0014507278 H -0.3871388489 -3.3366845094 -1.5924618037 H 0.0817149461 -2.0287488180 -2.3220369632 O 0.2905843014 0.1238565269 1.5693873731 H -0.4295013432 -0.4549264843 1.2424437609 H 0.4816995630 -0.2064775436 2.4671690180 O -0.4296314094 -0.3934910539 -2.6459878547 H 0.2494349001 0.3000211473 -2.5953622725 H -1.2172564689 -0.0089658301 -2.2321857446 O 2.5614883915 -0.2327150057 -0.0537117543 H 2.4421262280 0.3964762552 -0.7871783937 H 1.8275744889 -0.0433240742 0.5630568051 O -2.0883081451 -2.4287750854 3.2625399782 H -2.2587103114 -1.9112725722 2.4411255899 H -2.8726725505 -2.3418658649 3.8159590497 O 0.5423177519 -1.5662592926 3.8036296612 H -0.3863855324 -1.8555998221 3.8963154391 H 0.8969842784 -1.4462152911 4.6917768585 O -0.3381521273 2.4037782956 0.2152137423 H -0.3926039712 3.2559795702 0.6619963023 H -0.0709923930 1.7411717904 0.8917825824 O -1.8611850073 -3.8093409051 -0.4651408900 H -2.5740017341 -4.2659480990 -0.9262919521 H -1.6484837010 -4.3427385248 0.3289620114 O -2.4413812712 0.9027840944 -0.8805346540 H -3.2450132123 1.3332339091 -1.1926555824 H -1.8547081794 1.6056920022 -0.5331059027 O 2.3595106465 -2.7428849947 -0.4641161956 H 2.0845027772 -3.1047113033 0.4347581600 H 1.5563510087 -2.8503081775 -1.1306099008 H 2.5368285025 -1.7392630833 -0.3513559042 H(H2O)14+ kj-4 E (cosmo,corrected) = -1071.134628 a.u. O 3.7686134 0.1474051 -1.0495678 H 3.7614072 -0.7479832 -0.6488283 H 4.6452600 0.2719046 -1.4315482 O 0.3169136 2.8179993 0.1768973 H -0.3415596 2.5683750 0.8588594 H 1.1879332 2.4869681 0.4860174 O -2.5541818 0.5609657 -1.8738928 H -3.0742010 0.7511079 -1.0665675 H -2.4333336 -0.4104056 -1.8793856 O -3.7851140 0.7848268 0.6305911 H -4.6937702 1.0893093 0.7384343 H -3.7672587 -0.1565216 0.9050531 O 2.2390802 -0.7133023 2.4448034 H 1.2710379 -0.8063720 2.4398445 H 2.4083771 0.1887242 2.1169107 O 0.4931287 -1.8271332 -0.6017135 H 1.3360916 -2.2589061 -0.3683057 H 0.1847110 -1.4002775 0.2258876 O 2.7451108 1.7297851 0.9918975 H 3.2225042 1.3029853 0.2487184 H 3.3620433 2.3652660 1.3745306 O 1.3575179 0.0148480 -2.4561707 H 1.0380152 -0.7022557 -1.8634349 H 2.2692951 0.1929621 -2.1492737 O -3.1063420 -1.8541302 1.1155491 H -2.8949849 -2.1739804 0.2154154 H -3.6532887 -2.5337284 1.5260909 O -2.1093965 -2.1903570 -1.4756927 H -1.1518082 -2.3230226 -1.3309128 H -2.3864294 -2.8594463 -2.1126732 O 3.1425622 -2.1848109 0.3139573 H 3.7003454 -2.9532599 0.4799449 H 2.9287147 -1.7921088 1.1907526 O -0.5489204 -0.7903326 1.7833636 H -1.3701741 -1.3143007 1.8129298 H -0.8480514 0.1349270 1.8942273 O -1.5821400 1.8134504 1.9046911 H -1.7324601 2.2232448 2.7648172 H -2.4677608 1.6232426 1.5256633 O -0.3474232 1.8449594 -2.0634537 H -0.0956716 2.2750144 -1.1560445 H 0.3787145 1.1458182 -2.2859032 H -1.2505025 1.3655391 -1.9915441 H(H2O)14+ kj-4 E (gas) = -1071.035756 a.u. O 2.2031334593 1.3400410915 -2.4323450110 H 2.4650320523 0.3933486988 -2.5002951592 H 3.0145344252 1.8601556482 -2.4516064010 O -2.2306673660 1.7556687139 -1.4399809867 H -2.8267575755 1.0375027495 -1.1613051332 H -1.3681177585 1.6233701279 -0.9996841858 O -3.5621956347 0.2854322751 -5.0124899604 H -4.2664412802 -0.1255142381 -4.4815285293 H -3.0691129648 -0.4501348726 -5.4185986791 O -5.2171395512 -1.2977054176 -3.2582034592 H -6.1678451117 -1.3845720326 -3.3936605114 H -4.8113491535 -2.1669985796 -3.4671889989 O 0.6945421286 -1.5771564471 -0.4539585222 H -0.1426020048 -1.9940606898 -0.7141721100 H 0.4791934379 -0.6593679710 -0.2148457525 O -0.0838390545 -1.4213579989 -3.9674330707 H 0.8277334358 -1.6390892542 -3.6937334854 H -0.6426398934 -1.5882763437 -3.1766730122 O 0.3278359090 1.2926212045 -0.3634742828 H 1.0381502595 1.4564436690 -1.0207478567 H 0.5569637870 1.8030135219 0.4219078869 O 0.2011382609 1.3030716048 -4.4572476202 H 0.1278814248 0.3301004684 -4.3626054658 H 0.9468312994 1.5564704805 -3.8843524524 O -3.5272982318 -3.4230446952 -3.8327062894 H -3.0326310462 -3.1194261683 -4.6248601332 H -3.7541609051 -4.3484102630 -3.9792906277 O -2.0410633229 -2.0651705607 -5.7369582958 H -1.1761823570 -1.9232459772 -5.2891901293 H -1.8550735348 -2.2968746945 -6.6539903655 O 2.3421142965 -1.4106813711 -2.5220658044 H 3.1228479020 -1.9752514976 -2.5249592156 H 1.8441256019 -1.5875234481 -1.6782095239 O -1.7589632272 -2.1717318134 -1.8766472225 H -2.2621791851 -2.8734974752 -2.3226551754 H -2.4391194222 -1.6026147745 -1.4660927263 O -3.8614260452 -0.5149943429 -0.9687885373 H -4.3210723679 -0.6251491364 -0.1285833834 H -4.5105589149 -0.7118375427 -1.6777851556 O -2.1219188362 2.1477598834 -3.9477094951 H -2.2051919197 2.0425211138 -2.9281131927 H -1.1494627335 1.8989274030 -4.1918488658 H -2.7334017164 1.4725815485 -4.3958650826 H(H2O)14+ asp-2 E (cosmo,corrected) = -1071.134564 a.u. O 3.7692233 0.1484213 -1.0598872 H 3.7643085 -0.7477409 -0.6623694 H 4.6441782 0.2741037 -1.4453513 O 0.3184028 2.8154243 0.1844939 H -0.3376240 2.5615727 0.8667467 H 1.1907280 2.4836738 0.4892092 O -2.5599434 0.5661372 -1.8747195 H -3.0752151 0.7572777 -1.0649893 H -2.4358146 -0.4048442 -1.8751619 O -3.7810222 0.7882288 0.6317366 H -4.6885214 1.0945048 0.7450768 H -3.7645220 -0.1544650 0.9033376 O 2.2443940 -0.7109777 2.4401458 H 1.2764696 -0.8050136 2.4340813 H 2.4140006 0.1910346 2.1111304 O 0.4931827 -1.8229991 -0.5999131 H 1.3368475 -2.2540130 -0.3670848 H 0.1800443 -1.4053830 0.2307600 O 2.7502915 1.7244501 0.9923697 H 3.2247181 1.3009624 0.2458142 H 3.3688484 2.3574859 1.3765025 O 1.3517826 0.0187901 -2.4553695 H 1.0347866 -0.6952178 -1.8573893 H 2.2651226 0.1975482 -2.1540487 O -3.1111210 -1.8540005 1.1078785 H -2.8975939 -2.1716192 0.2075453 H -3.6633725 -2.5318495 1.5141282 O -2.1102807 -2.1869931 -1.4783445 H -1.1528295 -2.3197639 -1.3359305 H -2.3885499 -2.8522020 -2.1189066 O 3.1425761 -2.1859719 0.3087401 H 3.6974622 -2.9575733 0.4703910 H 2.9347659 -1.7951544 1.1871616 O -0.5493682 -0.8026991 1.7922459 H -1.3704953 -1.3271561 1.8196575 H -0.8505889 0.1215300 1.9061939 O -1.5769591 1.8076344 1.9143793 H -1.7287633 2.2165978 2.7745343 H -2.4614774 1.6201873 1.5323823 O -0.3518832 1.8488607 -2.0613702 H -0.0998767 2.2760554 -1.1549377 H 0.3740319 1.1503525 -2.2859945 H -1.2557504 1.3698337 -1.9906967 H(H2O)14+ asp-2 E (gas) = -1071.035758 a.u. O 2.2057457779 1.3322323053 -2.4244912133 H 2.4657806521 0.3847998667 -2.4898941588 H 3.0183868980 1.8505452438 -2.4420927234 O -2.2291504784 1.7570855295 -1.4456148522 H -2.8270563513 1.0402820942 -1.1671737843 H -1.3676549673 1.6235588033 -1.0035604145 O -3.5540774814 0.2830983426 -5.0178826797 H -4.2586256508 -0.1265513904 -4.4861882193 H -3.0622139500 -0.4536227755 -5.4234783616 O -5.2154292762 -1.2945545889 -3.2650303474 H -6.1657859057 -1.3784155651 -3.4045569979 H -4.8113771912 -2.1651705978 -3.4717368591 O 0.6876378376 -1.5789067574 -0.4434928451 H -0.1497418427 -1.9938189740 -0.7060811495 H 0.4742876454 -0.6602875998 -0.2058715032 O -0.0815830938 -1.4275794151 -3.9608917078 H 0.8288877232 -1.6467723249 -3.6845240288 H -0.6430163342 -1.5924338570 -3.1713776772 O 0.3255699124 1.2922885607 -0.3607334430 H 1.0380495766 1.4532672703 -1.0164632854 H 0.5515424869 1.8069514933 0.4227966623 O 0.2097366568 1.2954362471 -4.4548722304 H 0.1345054740 0.3228503080 -4.3578057638 H 0.9544374656 1.5491223834 -3.8808730678 O -3.5282439109 -3.4234047768 -3.8323147753 H -3.0312895988 -3.1209339788 -4.6234696594 H -3.7562537659 -4.3485057983 -3.9790041765 O -2.0344679408 -2.0708060130 -5.7353227279 H -1.1708321668 -1.9292925765 -5.2851221369 H -1.8458929154 -2.3053820243 -6.6510691280 O 2.3403508907 -1.4188037973 -2.5083781239 H 3.1201659964 -1.9846326122 -2.5085658923 H 1.8404429840 -1.5931716920 -1.6651518461 O -1.7625151352 -2.1719717122 -1.8727692506 H -2.2653383780 -2.8742727282 -2.3182417646 H -2.4430108453 -1.6009392692 -1.4655600506 O -3.8647391395 -0.5101533008 -0.9737390798 H -4.3266011221 -0.6175519175 -0.1343360447 H -4.5125149015 -0.7071977720 -1.6839303410 O -2.1135529425 2.1448590991 -3.9536127736 H -2.1993217760 2.0412916788 -2.9340070295 H -1.1408952744 1.8941880184 -4.1948607518 H -2.7249277777 1.4695597676 -4.4021042209 H(H2O)14+ kj-5 E (cosmo,corrected) = -1071.134238 a.u. O 0.9876933 3.7986329 0.1180711 H 0.4559941 3.7264229 0.9380190 H 1.3629087 4.6869919 0.1098422 O -1.8367559 -0.4657738 0.4162234 H -1.8115295 -0.7582655 -0.5162915 H -2.2626377 0.4204241 0.4069486 O 1.9611355 -2.5113952 -0.2787696 H 1.2079099 -3.0323136 -0.6241779 H 1.8096946 -2.4655164 0.6876442 O -0.4572847 -3.7550497 -0.9346737 H -0.5166020 -4.6603240 -1.2614643 H -0.9228531 -3.7336008 -0.0736202 O 0.2931525 0.4099358 -2.8005471 H -0.4136993 -0.2609170 -2.6984380 H -0.0857434 1.2707810 -2.5199369 O 0.3831560 0.3368354 1.9371364 H -0.3406501 0.0259253 1.3529810 H 0.7079600 -0.4735673 2.3715610 O -0.7164138 2.8251379 -1.8410741 H -0.0631965 3.2828453 -1.2695602 H -0.9751313 3.4646273 -2.5154504 O 2.4203186 1.4169255 0.4436805 H 1.7442830 1.0610040 1.0642088 H 2.1239948 2.3279725 0.2450153 O -1.5148633 -3.0024888 1.5282164 H -1.8677060 -2.1163213 1.3156916 H -2.2048470 -3.4565553 2.0255454 O 1.0592599 -2.3598793 2.3832596 H 0.1659402 -2.7468478 2.2869550 H 1.4764647 -2.8117940 3.1257847 O -0.6061553 2.9552086 2.2268713 H -0.7537756 3.4259873 3.0547732 H -0.2483649 2.0795952 2.4651948 O -1.5513889 -1.5446824 -2.1667514 H -2.3287628 -1.6976832 -2.7166038 H -1.2050503 -2.4272900 -1.9158213 O -2.5618290 2.1893998 0.2828023 H -2.0506263 2.5819432 1.0127895 H -2.0836049 2.4596177 -0.5223584 O 2.3266073 -0.2585917 -1.4461069 H 2.1833649 -1.1701934 -1.0016878 H 1.5092155 -0.0063347 -2.0269465 H 2.4246576 0.4602966 -0.7107444 H(H2O)14+ kj-5 E (gas) = -1071.034789 a.u. O 0.8767996043 2.8615171342 0.0626837701 H 0.0188222715 3.0997468371 0.4784825953 H 1.4667551921 3.6160706458 0.1720135897 O -2.9896644025 -0.6614850140 -0.5730374516 H -2.6122160886 -1.2061798088 -1.2901329095 H -3.0413081581 0.2589131499 -0.9374177966 O -0.2607856551 -3.3369007410 1.2570513547 H -0.8571035878 -3.8454432963 0.6806319577 H -0.8209371653 -2.9881814768 1.9735331962 O -2.3754276177 -4.3651641393 -0.4035207910 H -2.5663609506 -5.3069824669 -0.4817836133 H -3.1364438697 -3.9477237429 0.0525188687 O 0.6010830138 -1.1520455381 -2.0795659616 H -0.2140275826 -1.6238463721 -2.3287027854 H 0.4579972366 -0.1978226580 -2.2359464290 O -1.6500506368 0.2610837310 1.7030877687 H -2.0294767171 -0.1163931977 0.8792910930 H -1.8857324836 -0.3848681581 2.3939993613 O 0.1559375965 1.6292312701 -2.3269319603 H 0.5434095664 2.1310599540 -1.5783389777 H 0.4839096223 2.0425515127 -3.1339436068 O 1.1090434774 0.3799194700 1.4599233252 H 0.1438506248 0.3791539107 1.6325351294 H 1.2959180534 1.2349213994 1.0340996634 O -4.1365740083 -2.6116246590 0.8749947824 H -3.9400565003 -1.8038157588 0.3400144538 H -5.0959267761 -2.6857118092 0.9333283189 O -2.2983116126 -2.1880985227 2.9490490836 H -3.0909976044 -2.4206538831 2.4250032840 H -2.4712127524 -2.4475367151 3.8612005830 O -1.6820969298 2.9470327155 1.1006338303 H -2.0921825198 3.6081982378 1.6690633778 H -1.7916499573 2.0755492590 1.5391205425 O -1.8651330947 -2.5034064248 -2.4011226625 H -2.2243079846 -2.6925116231 -3.2754861708 H -1.9973260803 -3.3087110049 -1.8581691469 O -2.6114508755 1.8448764315 -1.4495299793 H -2.4847952752 2.4512256488 -0.7027784593 H -1.7614882692 1.8431858727 -1.9221448946 O 1.5114291822 -1.7733582524 0.2048145793 H 0.8685905129 -2.4360290075 0.6250621922 H 1.1869969024 -1.5582517890 -0.7488953133 H 1.4498373338 -0.8918263624 0.7384269986 H(H2O)14+ asp-4 E (cosmo,corrected) = -1071.134019 a.u. O 1.8372483 -2.1484082 -1.8468108 H 2.3463719 -2.4663868 -2.6016973 H 2.0262405 -1.1937021 -1.7662961 O -1.3217611 -1.4520770 2.1743400 H -1.3272060 -2.3307145 1.7538235 H -2.0084294 -0.9219693 1.7332616 O 1.7133247 0.4855532 -0.9723379 H 1.4701497 0.1678346 -0.0745480 H 2.1763188 1.3298909 -0.8229844 O -0.9407842 -2.5405139 -1.6636227 H -0.9731731 -3.0742145 -0.8417425 H 0.0116754 -2.4296710 -1.8620052 O 2.0167309 -3.1401711 0.7738764 H 2.1528020 -2.9305840 -0.1713706 H 2.7555159 -3.7009058 1.0370372 O 2.2013709 3.1466390 -0.0793054 H 1.9941347 2.9443983 0.8559227 H 2.9874286 3.7047914 -0.0703808 O -0.3183949 3.7650117 -1.0739541 H 0.6273873 3.7629169 -0.8174891 H -0.5087029 4.6422298 -1.4257131 O -1.4680864 2.6480011 1.2640100 H -0.6315779 2.4890567 1.7407371 H -1.2063543 3.1298329 0.4569405 O 1.1478921 2.1470426 2.2976706 H 1.3070004 1.1828235 2.2504138 H 1.4018339 2.4225463 3.1861768 O 1.1624107 -0.5164248 1.5593393 H 0.2516134 -0.8183086 1.7929570 H 1.6904983 -1.3336227 1.5364482 O -0.4860756 1.3213196 -2.3834119 H -0.5853586 2.2448716 -2.0721827 H 0.3448461 1.0079083 -1.9578176 O -2.8768652 0.4318590 0.7350883 H -2.4174263 1.2863222 0.9556486 H -3.8163964 0.5558065 0.9174625 O -0.6805584 -3.8180319 0.7864551 H -0.9579909 -4.7259046 0.9543248 H 0.2932725 -3.7951912 0.8925266 O -2.2123173 -0.3427298 -1.6493604 H -1.7305189 -1.2550122 -1.6260918 H -2.5429217 -0.0761317 -0.7308670 H -1.5458930 0.3863344 -1.9840352 H(H2O)14+ asp-4 E (gas) = -1071.036946 a.u. O 3.2625212729 -4.4058555069 -2.1501036057 H 3.9720693559 -4.9923791761 -2.4361863712 H 3.5275378289 -3.4905240953 -2.3903635255 O -1.0189186197 -1.9314634401 -0.8237566283 H -1.1315046136 -2.8916269472 -0.7278568816 H -1.4322663339 -1.6639213372 -1.6614044750 O 3.2596957628 -1.7213849593 -2.6175509065 H 2.5914343343 -1.5671893729 -1.9072651569 H 3.8068783482 -0.9163307587 -2.6258661971 O 0.5694383987 -4.6531768764 -3.1448763458 H 0.0947150747 -4.7999371412 -2.3034090053 H 1.5182534765 -4.6901119744 -2.9245690274 O 2.1161501425 -4.0856260074 0.3868385716 H 2.6627110372 -4.3288321460 -0.3893035450 H 2.5619753055 -4.4375715665 1.1654677786 O 3.9022281753 1.0765122297 -2.7050914354 H 3.2735917696 1.3245567713 -1.9915877141 H 4.7230755072 1.5521881111 -2.5353063060 O 2.2844410511 1.1704020757 -4.9936958813 H 2.9950698995 1.2803203726 -4.3292222220 H 2.4537443105 1.8035710819 -5.7004964549 O 0.0350900200 1.1220664814 -3.2289316803 H 0.4956379185 1.2968105732 -2.3903798878 H 0.6982228679 1.2608533861 -3.9280400811 O 1.8041712976 1.3014648437 -0.9208000799 H 1.7249070762 0.3966088494 -0.5387843451 H 1.6551552131 1.9285420280 -0.2041814503 O 1.5475543363 -1.3640692813 -0.5086736154 H 0.5734430976 -1.5437315602 -0.6369764684 H 1.8452389526 -2.0515556487 0.1100060531 O 2.0667605197 -1.6434468956 -5.1166758093 H 2.0987298132 -0.6936117205 -5.3370125798 H 2.5553530304 -1.7169833166 -4.2681514715 O -1.5596675504 -0.9583690518 -3.4545678248 H -1.0100214055 -0.1249313401 -3.3744041892 H -2.4272624093 -0.6986574996 -3.7854470171 O -0.4619608138 -4.7116696994 -0.5369690712 H -0.9731646892 -5.4167635669 -0.1243011861 H 0.3679876577 -4.6158143269 -0.0259151854 O -0.1285188125 -2.7684055342 -4.7024161302 H 0.1007902030 -3.5525886936 -4.0758866926 H -0.7415322447 -2.1112580054 -4.2523981298 H 0.7608317895 -2.2782178330 -4.9531655199 H(H2O)14+ asp-5 E (cosmo,corrected) = -1071.133549 a.u. O -0.1150860 0.9872038 -3.7968611 H 0.6476395 0.3974800 -3.6183311 H 0.0053702 1.3294301 -4.6901796 O -0.5076690 -1.8651155 0.6463844 H -0.8949160 -1.0424933 0.2792010 H -0.9679971 -1.9876828 1.4963162 O 0.2622483 1.9738059 2.4388129 H 0.6256351 1.2386522 2.9749191 H -0.6972092 1.7929376 2.3720291 O 1.0799583 -0.3611704 3.7199971 H 1.5777438 -0.3556099 4.5458577 H 1.6294263 -0.8372700 3.0631706 O 1.7399583 -0.8352477 -2.8090350 H 1.0995150 -1.5515851 -2.5792807 H 2.3965590 -1.2327108 -3.3935393 O -1.8241040 0.3895540 -0.3771751 H -2.3727131 0.6359310 0.3904573 H -2.3871288 0.0324944 -1.0849731 O 2.7830941 0.2770619 -0.4708280 H 2.4790307 -0.1091743 -1.3203467 H 2.6836969 -0.4302733 0.2016163 O -0.4318021 2.4748561 -1.4765728 H -0.2371159 2.1389778 -2.3757720 H -1.0417944 1.8034884 -1.0951943 O -1.4933140 -1.3787113 3.2769811 H -0.6284930 -1.1284493 3.6588360 H -1.9292989 -1.9382811 3.9297032 O -2.4045639 1.0365851 2.2497706 H -3.1361495 1.4988742 2.6747306 H -2.2951132 0.1892027 2.7286940 O -2.2414924 -0.6824871 -2.9457045 H -1.6589486 -0.0581050 -3.4204802 H -2.9790958 -0.8664122 -3.5383893 O 2.0968948 -1.5914552 1.4430748 H 2.5897658 -2.4184490 1.5060455 H 1.1976062 -1.8196538 1.1107328 O -0.2732454 -2.5543720 -2.1416116 H -0.3839120 -2.6285021 -1.1796180 H -1.0575597 -2.0595448 -2.4480541 O 1.4546046 2.3343839 0.1978101 H 1.0011836 2.1932360 1.1056308 H 2.0191243 1.5072952 -0.0555687 H 0.7233929 2.4539753 -0.5246131 H(H2O)14+ asp-5 E (gas) = -1071.034958 a.u. O 3.8594901990 0.0176288573 -3.0466655622 H 4.6066229985 -0.2785844423 -2.4790767377 H 4.2112566483 0.1495593578 -3.9345641618 O 2.4535841528 -1.3828618164 1.9469731169 H 2.0690428811 -0.8384635794 1.2249993481 H 1.7690295888 -1.3903592166 2.6372034063 O 2.1244327333 2.8718522977 2.3493800715 H 2.3808400922 2.4600210717 3.1942541511 H 1.2497242390 2.5077544122 2.1259643298 O 2.8609132051 1.2631333187 4.5875057457 H 3.1325742406 1.6638658339 5.4212522816 H 3.6223846912 0.7380581911 4.2540522211 O 5.5708260714 -0.8967550803 -1.0737475610 H 4.9696315788 -1.6212301559 -0.7484764550 H 6.4231258851 -1.3052363405 -1.2635583955 O 1.1714859169 0.0133363511 -0.0962959228 H 0.3669921225 0.3564522174 0.3332963424 H 0.9485540876 -0.6240000605 -0.7979579397 O 5.5779817738 1.0802283460 0.9580327213 H 5.6631384452 0.4124449662 0.2488345648 H 5.4112114568 0.5939767715 1.7863390854 O 2.5962130209 1.9808976166 -1.4546558343 H 3.0693594085 1.4885874818 -2.1505147932 H 2.0080079134 1.3244210478 -1.0288124959 O 0.6459492568 -0.3297196313 3.9708846835 H 1.3410660260 0.2126269403 4.3992915853 H 0.1427339436 -0.7504785554 4.6773111246 O -0.3011541232 1.2989513103 1.8864295842 H -1.1768224784 1.6991995166 1.9377605761 H -0.2030546738 0.7227845495 2.6717305101 O 1.7814240258 -1.7098613711 -2.2140050709 H 2.4179513191 -1.1504298526 -2.7043596055 H 1.3047201606 -2.2300648125 -2.8705671693 O 4.6124878172 -0.3541501524 3.2018880239 H 5.1684045718 -1.0258363318 3.6127986095 H 3.8853578845 -0.8244569956 2.7214562860 O 3.7281350667 -2.6606581958 -0.3173874526 H 3.3262224501 -2.5729061158 0.5609006332 H 2.9943526706 -2.5791934597 -0.9512265249 O 3.9026307626 2.9391441312 0.4762235453 H 3.2257347848 2.9763769823 1.2325954944 H 4.6172959055 2.2339185384 0.6926064615 H 3.4041877149 2.6171591400 -0.3717541005 H(H2O)14+ asp-3 E (cosmo,corrected) = -1071.132741 a.u. O 3.6310562 0.3105599 -1.3527372 H 3.3032483 1.1554373 -0.9648254 H 4.4121820 0.5286396 -1.8744072 O -0.3776491 1.9848465 -0.4429021 H -0.3023719 1.3777793 0.3309262 H -1.1968073 2.5111111 -0.2857014 O -2.6379624 -1.0330371 -1.6315271 H -2.3529480 -1.7989305 -1.0927086 H -3.2208940 -0.5044272 -1.0472586 O -3.9555632 0.4584991 0.3417842 H -3.5787534 -0.0274452 1.1057571 H -4.9140199 0.3886658 0.4260538 O 2.4845124 0.8532195 2.3991958 H 3.0050140 0.0818275 2.0934539 H 2.8590014 1.1207924 3.2460744 O 0.9806871 -2.0820122 0.1839956 H 1.8806295 -2.2061646 0.5317834 H 0.6459339 -1.2979683 0.6725445 O 2.4931065 2.4029475 0.0018801 H 2.4919899 2.0448076 0.9091120 H 1.5571687 2.5111020 -0.2333058 O 1.4155079 -1.0314415 -2.3354549 H 1.2866798 -1.5518589 -1.5112956 H 2.2405943 -0.5250524 -2.1748073 O -2.4661232 -1.0611217 2.1275166 H -2.2855108 -1.8764992 1.6185306 H -2.7893174 -1.3452876 2.9904984 O -1.6775155 -2.9490789 0.1964183 H -0.7015079 -2.9709518 0.1883029 H -1.9706019 -3.8673829 0.1635829 O 3.6151215 -1.2719418 0.9798244 H 4.4125842 -1.7419634 1.2493180 H 3.8344944 -0.8204988 0.1401257 O -0.0220506 0.1319149 1.5113987 H 0.6824948 0.4005813 2.1319272 H -0.8052805 -0.1643721 2.0131568 O -2.8160681 3.0258084 0.1755982 H -3.3457657 2.2046740 0.2188647 H -3.2954478 3.6223916 -0.4098256 O -0.6689388 0.3894967 -2.4162594 H -1.4680221 -0.2028676 -2.1559815 H -0.5523471 1.0922987 -1.6766177 H 0.1974103 -0.1806327 -2.4561865 H(H2O)14+ asp-3 E (gas) = -1071.032798 a.u. O 3.1365489549 -0.0872408173 -4.4557821682 H 2.6854932126 0.7880009453 -4.3260572668 H 3.9060133659 0.0665347357 -5.0158902964 O -1.0435109360 1.4195275144 -4.2405523735 H -1.0586386463 1.0749937346 -3.3225417395 H -1.8775580646 1.9310099970 -4.3290209601 O -3.0152353447 -1.9614491597 -4.7243062276 H -2.6836368077 -2.5403248026 -4.0148074536 H -3.6910296980 -1.3920556477 -4.3108319566 O -4.6578008932 -0.2116251931 -3.1845455387 H -4.3062686253 -0.4609364185 -2.3067559327 H -5.6090036859 -0.3664926345 -3.1553428672 O 1.5857375570 1.3538928498 -0.9693700950 H 2.1891602132 0.5895415657 -1.0690511428 H 1.9166015544 1.8876613443 -0.2385193681 O 0.4390515785 -2.1485338793 -2.4217759654 H 1.3168374273 -2.1536057237 -2.0068173539 H 0.0612595170 -1.2714506382 -2.1924129211 O 1.7440825732 2.1027693632 -3.8206695512 H 1.7086269211 2.1012867068 -2.8509014844 H 0.8186241521 2.1159447933 -4.1182147787 O 1.0191866837 -1.8099111791 -5.1654918726 H 0.8697644420 -2.0669364689 -4.2332855085 H 1.8049587709 -1.2296159164 -5.1481736827 O -3.1380397705 -1.1244176195 -0.9881397693 H -2.8209865756 -2.0012239836 -1.2919430388 H -3.4724496468 -1.2436929857 -0.0917508009 O -2.0306219701 -3.2902745103 -2.3588423251 H -1.0581022095 -3.1572845143 -2.3404630754 H -2.1895267233 -4.2350669727 -2.2511660464 O 2.9405748091 -0.9649112620 -1.7969994325 H 3.7478396865 -1.3191105434 -1.4071848319 H 3.1479616765 -0.7204053551 -2.7264937921 O -0.7903786431 0.2323580883 -1.7725191122 H -0.1568303500 0.7328249929 -1.2227072425 H -1.5908690788 0.0251455229 -1.2591939967 O -3.5860257453 2.3359241824 -3.9357339021 H -4.1489037259 1.5523317202 -3.8204732975 H -4.1235986230 3.0161869563 -4.3527715358 O -1.1242430085 -0.6147073925 -5.8175427277 H -1.8991086294 -1.1715117262 -5.4499430886 H -1.1092067549 0.2742265088 -5.3194233491 H -0.2331053868 -1.1118807876 -5.6454486790